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 3min_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 0.000 174.630 174.600 0.050 0.000 1.055 2 S CA 0.000 58.228 58.200 0.047 0.000 1.107 2 S CB 0.000 63.210 63.200 0.017 0.000 0.593 3 Q N 1.192 121.008 119.800 0.026 0.000 2.413 3 Q HA 0.464 4.768 4.340 -0.060 0.000 0.276 3 Q C -1.148 174.852 176.000 0.001 0.000 1.099 3 Q CA -0.586 55.221 55.803 0.007 0.000 0.814 3 Q CB 2.387 31.127 28.738 0.003 0.000 1.379 3 Q HN 0.714 nan 8.270 nan 0.000 0.436 4 Q N 1.510 121.305 119.800 -0.008 0.000 2.347 4 Q HA 0.225 4.529 4.340 -0.060 0.000 0.262 4 Q C 0.414 176.408 176.000 -0.010 0.000 0.980 4 Q CA -0.184 55.614 55.803 -0.008 0.000 0.867 4 Q CB 1.627 30.359 28.738 -0.011 0.000 1.242 4 Q HN 0.561 nan 8.270 nan 0.000 0.453 5 V N 4.512 124.422 119.914 -0.006 0.000 2.794 5 V HA -0.206 3.878 4.120 -0.060 0.000 0.260 5 V C 1.041 177.130 176.094 -0.008 0.000 1.103 5 V CA 2.645 64.941 62.300 -0.006 0.000 1.125 5 V CB -0.191 31.631 31.823 -0.003 0.000 0.702 5 V HN 0.916 nan 8.190 nan 0.000 0.494 6 D N -0.854 119.540 120.400 -0.009 0.000 2.360 6 D HA 0.005 4.609 4.640 -0.060 0.000 0.210 6 D C 0.992 177.283 176.300 -0.014 0.000 1.047 6 D CA -0.029 53.965 54.000 -0.010 0.000 0.854 6 D CB 0.238 41.034 40.800 -0.008 0.000 0.936 6 D HN 0.444 nan 8.370 nan 0.000 0.514 7 K N 1.614 122.002 120.400 -0.019 0.000 3.050 7 K HA 0.225 4.509 4.320 -0.060 0.000 0.185 7 K C -1.063 175.516 176.600 -0.035 0.000 1.147 7 K CA -0.428 55.843 56.287 -0.027 0.000 0.916 7 K CB 0.510 32.994 32.500 -0.027 0.000 1.119 7 K HN -0.018 nan 8.250 nan 0.000 0.605 8 I N 2.958 123.508 120.570 -0.033 0.000 2.529 8 I HA 0.080 4.214 4.170 -0.060 0.000 0.284 8 I C 0.336 176.415 176.117 -0.064 0.000 1.082 8 I CA 0.087 61.362 61.300 -0.041 0.000 1.406 8 I CB 0.734 38.715 38.000 -0.031 0.000 1.405 8 I HN 0.155 nan 8.210 nan 0.000 0.548 9 K N 5.596 125.942 120.400 -0.091 0.000 2.206 9 K HA 0.651 4.935 4.320 -0.060 0.000 0.264 9 K C -0.302 176.198 176.600 -0.167 0.000 0.967 9 K CA -0.600 55.603 56.287 -0.140 0.000 0.844 9 K CB 1.901 34.292 32.500 -0.180 0.000 1.099 9 K HN 0.674 nan 8.250 nan 0.000 0.441 10 A N 1.293 124.021 122.820 -0.152 0.000 2.250 10 A HA 0.166 4.450 4.320 -0.060 0.000 0.283 10 A C 1.523 178.952 177.584 -0.258 0.000 1.206 10 A CA 0.177 52.126 52.037 -0.147 0.000 0.840 10 A CB 0.118 19.082 19.000 -0.059 0.000 1.220 10 A HN 0.858 nan 8.150 nan 0.000 0.505 11 S N -1.250 114.310 115.700 -0.233 0.000 2.381 11 S HA -0.240 4.195 4.470 -0.060 0.000 0.230 11 S C 0.627 175.097 174.600 -0.217 0.000 1.052 11 S CA 1.932 59.922 58.200 -0.350 0.000 1.068 11 S CB -0.654 62.596 63.200 0.083 0.000 0.918 11 S HN 0.967 nan 8.310 nan 0.000 0.448 12 Y N 4.430 124.651 120.300 -0.132 0.000 2.335 12 Y HA 0.541 5.056 4.550 -0.059 0.000 0.339 12 Y C -2.330 173.509 175.900 -0.101 0.000 0.987 12 Y CA -2.483 55.568 58.100 -0.082 0.000 1.140 12 Y CB 1.912 40.361 38.460 -0.018 0.000 1.173 12 Y HN 0.054 nan 8.280 nan 0.000 0.486 13 P HA 0.023 nan 4.420 nan 0.000 0.269 13 P C 1.060 178.136 177.300 -0.374 0.000 1.478 13 P CA 0.091 62.768 63.100 -0.705 0.000 1.045 13 P CB 0.495 31.706 31.700 -0.815 0.000 1.512 14 L N 0.358 121.317 121.223 -0.439 0.000 2.021 14 L HA -0.157 4.147 4.340 -0.060 0.000 0.215 14 L C 1.639 178.242 176.870 -0.445 0.000 1.074 14 L CA 2.161 56.692 54.840 -0.514 0.000 0.760 14 L CB -1.362 40.174 42.059 -0.871 0.000 0.889 14 L HN -0.144 nan 8.230 nan 0.000 0.433 15 F N -1.333 118.460 119.950 -0.262 0.000 2.816 15 F HA 0.027 4.518 4.527 -0.060 0.000 0.302 15 F C 1.702 177.499 175.800 -0.004 0.000 1.178 15 F CA 0.057 57.909 58.000 -0.246 0.000 1.421 15 F CB -0.672 38.194 39.000 -0.223 0.000 1.114 15 F HN 0.083 nan 8.300 nan 0.000 0.573 16 L N -0.944 120.350 121.223 0.119 0.000 2.477 16 L HA 0.094 4.398 4.340 -0.060 0.000 0.220 16 L C 0.533 177.473 176.870 0.117 0.000 1.106 16 L CA 0.375 55.281 54.840 0.110 0.000 0.851 16 L CB -0.598 41.485 42.059 0.039 0.000 0.994 16 L HN -0.181 nan 8.230 nan 0.000 0.462 17 D N -0.205 120.283 120.400 0.146 0.000 2.493 17 D HA -0.093 4.511 4.640 -0.060 0.000 0.240 17 D C 1.189 177.592 176.300 0.171 0.000 1.142 17 D CA 0.237 54.332 54.000 0.158 0.000 0.872 17 D CB 1.062 42.000 40.800 0.230 0.000 1.173 17 D HN -0.000 nan 8.370 nan 0.000 0.467 18 Q N 2.413 122.271 119.800 0.097 0.000 2.118 18 Q HA -0.243 4.061 4.340 -0.060 0.000 0.211 18 Q C 1.238 177.276 176.000 0.064 0.000 0.998 18 Q CA 2.246 58.093 55.803 0.073 0.000 0.872 18 Q CB -0.118 28.645 28.738 0.041 0.000 0.925 18 Q HN 0.637 nan 8.270 nan 0.000 0.414 19 D N -1.527 118.887 120.400 0.025 0.000 2.144 19 D HA -0.208 4.396 4.640 -0.060 0.000 0.199 19 D C 1.536 177.808 176.300 -0.047 0.000 0.984 19 D CA 1.398 55.367 54.000 -0.052 0.000 0.834 19 D CB -0.902 39.807 40.800 -0.151 0.000 0.955 19 D HN 0.402 nan 8.370 nan 0.000 0.465 20 Y N 0.902 121.256 120.300 0.091 0.000 2.220 20 Y HA 0.016 4.531 4.550 -0.059 0.000 0.291 20 Y C 2.592 178.545 175.900 0.089 0.000 1.129 20 Y CA 0.962 59.136 58.100 0.124 0.000 1.161 20 Y CB -0.282 38.327 38.460 0.247 0.000 0.997 20 Y HN -0.071 nan 8.280 nan 0.000 0.522 21 K N 0.344 120.892 120.400 0.247 0.000 2.063 21 K HA -0.208 4.076 4.320 -0.060 0.000 0.208 21 K C 1.351 178.010 176.600 0.099 0.000 1.048 21 K CA 1.970 58.349 56.287 0.153 0.000 0.928 21 K CB -0.161 32.413 32.500 0.123 0.000 0.713 21 K HN 0.266 nan 8.250 nan 0.000 0.442 22 D N 0.713 121.158 120.400 0.076 0.000 2.084 22 D HA -0.222 4.383 4.640 -0.060 0.000 0.194 22 D C 1.880 178.208 176.300 0.046 0.000 0.990 22 D CA 1.256 55.283 54.000 0.045 0.000 0.826 22 D CB -0.272 40.542 40.800 0.024 0.000 0.971 22 D HN 0.294 nan 8.370 nan 0.000 0.453 23 M N 0.416 120.047 119.600 0.051 0.000 2.106 23 M HA -0.196 4.249 4.480 -0.060 0.000 0.259 23 M C 2.064 178.409 176.300 0.074 0.000 1.068 23 M CA 1.395 56.730 55.300 0.058 0.000 1.100 23 M CB -0.082 32.551 32.600 0.055 0.000 1.351 23 M HN -0.018 nan 8.290 nan 0.000 0.404 24 L N -0.212 121.061 121.223 0.083 0.000 2.141 24 L HA -0.124 4.181 4.340 -0.060 0.000 0.209 24 L C 2.693 179.591 176.870 0.047 0.000 1.094 24 L CA 0.910 55.786 54.840 0.061 0.000 0.763 24 L CB -0.786 41.306 42.059 0.054 0.000 0.908 24 L HN 0.414 nan 8.230 nan 0.000 0.437 25 A N -0.152 122.693 122.820 0.042 0.000 1.897 25 A HA -0.194 4.090 4.320 -0.060 0.000 0.215 25 A C 2.268 179.853 177.584 0.000 0.000 1.181 25 A CA 1.436 53.486 52.037 0.021 0.000 0.620 25 A CB -0.255 18.758 19.000 0.021 0.000 0.821 25 A HN 0.145 nan 8.150 nan 0.000 0.443 26 K N 0.173 120.578 120.400 0.009 0.000 2.057 26 K HA -0.124 4.160 4.320 -0.060 0.000 0.207 26 K C 2.066 178.656 176.600 -0.017 0.000 1.049 26 K CA 1.802 58.082 56.287 -0.013 0.000 0.931 26 K CB -0.190 32.326 32.500 0.027 0.000 0.714 26 K HN 0.531 nan 8.250 nan 0.000 0.440 27 K N 0.574 121.020 120.400 0.076 0.000 2.032 27 K HA -0.239 4.045 4.320 -0.060 0.000 0.209 27 K C 2.044 178.694 176.600 0.083 0.000 1.048 27 K CA 1.864 58.257 56.287 0.176 0.000 0.927 27 K CB -0.057 32.535 32.500 0.153 0.000 0.712 27 K HN 0.116 nan 8.250 nan 0.000 0.441 28 R N 0.524 121.038 120.500 0.022 0.000 2.066 28 R HA -0.047 4.257 4.340 -0.060 0.000 0.232 28 R C 1.779 178.033 176.300 -0.077 0.000 1.131 28 R CA 1.835 57.933 56.100 -0.003 0.000 0.955 28 R CB -0.737 29.567 30.300 0.006 0.000 0.851 28 R HN 0.163 nan 8.270 nan 0.000 0.432 29 D N 0.464 120.797 120.400 -0.112 0.000 2.097 29 D HA -0.085 4.519 4.640 -0.060 0.000 0.195 29 D C 2.071 178.194 176.300 -0.296 0.000 0.989 29 D CA 1.846 55.753 54.000 -0.156 0.000 0.827 29 D CB -0.589 40.136 40.800 -0.125 0.000 0.966 29 D HN 0.515 nan 8.370 nan 0.000 0.456 30 G N -0.725 107.755 108.800 -0.532 0.000 2.394 30 G HA2 -0.147 3.777 3.960 -0.060 0.000 0.215 30 G HA3 -0.147 3.777 3.960 -0.060 0.000 0.215 30 G C 0.969 175.143 174.900 -1.210 0.000 1.165 30 G CA 0.444 44.886 45.100 -1.097 0.000 0.784 30 G HN 0.247 nan 8.290 nan 0.000 0.535 31 F N -0.657 119.285 119.950 -0.013 0.000 2.876 31 F HA 0.366 4.857 4.527 -0.060 0.000 0.344 31 F C 2.072 177.861 175.800 -0.018 0.000 1.029 31 F CA -0.419 57.572 58.000 -0.015 0.000 1.154 31 F CB 0.410 39.402 39.000 -0.013 0.000 1.040 31 F HN 0.065 nan 8.300 nan 0.000 0.576 32 E N 0.887 121.136 120.200 0.082 0.000 2.371 32 E HA -0.037 4.277 4.350 -0.060 0.000 0.194 32 E C -0.032 176.574 176.600 0.011 0.000 1.012 32 E CA 0.409 56.844 56.400 0.059 0.000 0.860 32 E CB -0.109 29.622 29.700 0.050 0.000 0.811 32 E HN 0.309 nan 8.360 nan 0.000 0.502 33 E N 1.260 121.442 120.200 -0.030 0.000 2.297 33 E HA -0.239 4.075 4.350 -0.060 0.000 0.228 33 E C -0.246 176.294 176.600 -0.100 0.000 1.213 33 E CA 0.310 56.665 56.400 -0.075 0.000 0.712 33 E CB -1.220 28.436 29.700 -0.074 0.000 1.202 33 E HN 0.148 nan 8.360 nan 0.000 0.376 34 K N 0.884 121.253 120.400 -0.052 0.000 2.326 34 K HA 0.137 4.422 4.320 -0.060 0.000 0.275 34 K C -0.308 176.279 176.600 -0.023 0.000 1.018 34 K CA -0.332 55.957 56.287 0.002 0.000 0.962 34 K CB 0.444 32.965 32.500 0.034 0.000 0.953 34 K HN 0.023 nan 8.250 nan 0.000 0.475 35 Y N 3.986 124.291 120.300 0.008 0.000 2.712 35 Y HA 0.003 4.518 4.550 -0.059 0.000 0.333 35 Y C -1.701 174.206 175.900 0.011 0.000 1.225 35 Y CA -1.072 57.034 58.100 0.010 0.000 1.499 35 Y CB 0.076 38.547 38.460 0.018 0.000 1.288 35 Y HN 0.582 nan 8.280 nan 0.000 0.575 36 P HA -0.068 nan 4.420 nan 0.000 0.266 36 P C 0.239 177.603 177.300 0.106 0.000 1.195 36 P CA -0.002 63.153 63.100 0.091 0.000 0.768 36 P CB 0.779 32.517 31.700 0.065 0.000 0.838 37 Q N 2.520 122.366 119.800 0.077 0.000 2.152 37 Q HA -0.243 4.061 4.340 -0.060 0.000 0.206 37 Q C 1.104 177.151 176.000 0.078 0.000 0.985 37 Q CA 2.026 57.874 55.803 0.075 0.000 0.863 37 Q CB -0.641 28.133 28.738 0.059 0.000 0.904 37 Q HN 0.465 nan 8.270 nan 0.000 0.422 38 D N -0.764 119.676 120.400 0.067 0.000 2.178 38 D HA -0.153 4.452 4.640 -0.060 0.000 0.202 38 D C 1.580 177.920 176.300 0.066 0.000 0.974 38 D CA 1.152 55.189 54.000 0.060 0.000 0.841 38 D CB 0.021 40.849 40.800 0.046 0.000 0.953 38 D HN 0.143 nan 8.370 nan 0.000 0.478 39 K N 1.586 122.034 120.400 0.079 0.000 2.062 39 K HA -0.033 4.251 4.320 -0.060 0.000 0.205 39 K C 2.102 178.742 176.600 0.066 0.000 1.051 39 K CA 0.609 56.941 56.287 0.074 0.000 0.941 39 K CB -0.489 32.087 32.500 0.126 0.000 0.719 39 K HN 0.078 nan 8.250 nan 0.000 0.440 40 I N 1.232 121.854 120.570 0.086 0.000 2.127 40 I HA -0.329 3.805 4.170 -0.060 0.000 0.241 40 I C 1.620 177.825 176.117 0.145 0.000 1.075 40 I CA 1.696 63.052 61.300 0.094 0.000 1.334 40 I CB -0.444 37.613 38.000 0.095 0.000 1.040 40 I HN 0.246 nan 8.210 nan 0.000 0.405 41 D N 0.487 120.972 120.400 0.141 0.000 2.104 41 D HA -0.242 4.362 4.640 -0.060 0.000 0.194 41 D C 2.003 178.399 176.300 0.160 0.000 0.994 41 D CA 1.276 55.380 54.000 0.172 0.000 0.830 41 D CB -0.400 40.466 40.800 0.110 0.000 0.959 41 D HN 0.433 nan 8.370 nan 0.000 0.452 42 E N 0.698 120.959 120.200 0.101 0.000 2.058 42 E HA -0.156 4.158 4.350 -0.060 0.000 0.194 42 E C 2.124 178.787 176.600 0.105 0.000 0.997 42 E CA 0.984 57.427 56.400 0.072 0.000 0.801 42 E CB 0.138 29.858 29.700 0.033 0.000 0.746 42 E HN 0.050 nan 8.360 nan 0.000 0.450 43 V N 0.934 120.922 119.914 0.124 0.000 2.427 43 V HA -0.203 3.881 4.120 -0.060 0.000 0.248 43 V C 2.133 178.323 176.094 0.159 0.000 1.051 43 V CA 1.691 64.110 62.300 0.198 0.000 1.048 43 V CB -0.688 31.218 31.823 0.140 0.000 0.666 43 V HN 0.317 nan 8.190 nan 0.000 0.456 44 F N 1.126 121.085 119.950 0.014 0.000 2.102 44 F HA -0.179 4.312 4.527 -0.061 0.000 0.298 44 F C 2.541 178.231 175.800 -0.182 0.000 1.105 44 F CA 1.739 59.703 58.000 -0.060 0.000 1.239 44 F CB -0.314 38.715 39.000 0.047 0.000 0.991 44 F HN 0.090 nan 8.300 nan 0.000 0.474 45 Q N -0.740 118.922 119.800 -0.230 0.000 2.124 45 Q HA -0.253 4.051 4.340 -0.060 0.000 0.202 45 Q C 2.063 177.848 176.000 -0.358 0.000 0.977 45 Q CA 1.791 57.364 55.803 -0.383 0.000 0.850 45 Q CB -1.312 27.346 28.738 -0.133 0.000 0.901 45 Q HN 0.725 nan 8.270 nan 0.000 0.429 46 W N 2.181 123.282 121.300 -0.333 0.000 2.374 46 W HA -0.164 4.461 4.660 -0.058 0.000 0.288 46 W C 1.922 178.180 176.519 -0.435 0.000 1.218 46 W CA 2.480 59.659 57.345 -0.276 0.000 1.245 46 W CB -0.373 28.997 29.460 -0.149 0.000 1.126 46 W HN 0.202 nan 8.180 nan 0.000 0.545 47 T N -2.897 111.080 114.554 -0.962 0.000 3.113 47 T HA -0.098 4.217 4.350 -0.060 0.000 0.263 47 T C 1.519 175.503 174.700 -1.193 0.000 1.143 47 T CA 1.457 62.593 62.100 -1.607 0.000 1.090 47 T CB -0.907 67.178 68.868 -1.305 0.000 0.922 47 T HN 0.268 nan 8.240 nan 0.000 0.521 48 T N -0.075 113.800 114.554 -1.131 0.000 3.081 48 T HA 0.126 4.440 4.350 -0.060 0.000 0.250 48 T C 1.089 175.428 174.700 -0.601 0.000 1.100 48 T CA 0.243 61.634 62.100 -1.181 0.000 1.038 48 T CB -0.572 67.297 68.868 -1.665 0.000 0.962 48 T HN 0.608 nan 8.240 nan 0.000 0.516 49 T N -0.719 113.559 114.554 -0.460 0.000 2.816 49 T HA 0.378 4.693 4.350 -0.060 0.000 0.282 49 T C 1.108 175.723 174.700 -0.142 0.000 0.993 49 T CA -0.849 61.105 62.100 -0.243 0.000 0.994 49 T CB 1.171 69.954 68.868 -0.141 0.000 1.025 49 T HN -0.166 nan 8.240 nan 0.000 0.529 50 K N 0.225 120.578 120.400 -0.078 0.000 2.211 50 K HA -0.050 4.235 4.320 -0.060 0.000 0.203 50 K C 1.898 178.487 176.600 -0.019 0.000 1.050 50 K CA 1.081 57.340 56.287 -0.046 0.000 0.945 50 K CB -0.377 32.102 32.500 -0.034 0.000 0.732 50 K HN 0.672 nan 8.250 nan 0.000 0.451 51 E N -0.626 119.581 120.200 0.011 0.000 2.047 51 E HA -0.157 4.157 4.350 -0.060 0.000 0.191 51 E C 1.782 178.412 176.600 0.050 0.000 0.987 51 E CA 1.026 57.474 56.400 0.079 0.000 0.799 51 E CB -0.506 29.315 29.700 0.201 0.000 0.752 51 E HN 0.290 nan 8.360 nan 0.000 0.449 52 Y N 1.537 121.673 120.300 -0.275 0.000 2.128 52 Y HA -0.300 4.213 4.550 -0.061 0.000 0.284 52 Y C 2.478 178.253 175.900 -0.208 0.000 1.154 52 Y CA 2.287 60.088 58.100 -0.497 0.000 1.149 52 Y CB -0.235 37.650 38.460 -0.959 0.000 0.976 52 Y HN 0.092 nan 8.280 nan 0.000 0.505 53 Q N 0.185 119.970 119.800 -0.024 0.000 2.112 53 Q HA -0.278 4.026 4.340 -0.060 0.000 0.206 53 Q C 2.014 178.074 176.000 0.100 0.000 0.987 53 Q CA 2.335 58.174 55.803 0.060 0.000 0.858 53 Q CB -0.176 28.580 28.738 0.030 0.000 0.905 53 Q HN 0.657 nan 8.270 nan 0.000 0.420 54 E N -0.239 119.975 120.200 0.023 0.000 2.038 54 E HA -0.219 4.095 4.350 -0.060 0.000 0.195 54 E C 1.977 178.611 176.600 0.058 0.000 1.000 54 E CA 1.359 57.784 56.400 0.040 0.000 0.803 54 E CB -0.041 29.674 29.700 0.025 0.000 0.750 54 E HN 0.266 nan 8.360 nan 0.000 0.448 55 L N 1.500 122.716 121.223 -0.012 0.000 2.046 55 L HA -0.176 4.128 4.340 -0.060 0.000 0.208 55 L C 2.141 178.956 176.870 -0.092 0.000 1.077 55 L CA 1.445 56.258 54.840 -0.044 0.000 0.747 55 L CB -1.059 40.962 42.059 -0.064 0.000 0.896 55 L HN 0.160 nan 8.230 nan 0.000 0.432 56 N N -0.034 118.544 118.700 -0.203 0.000 2.104 56 N HA -0.237 4.467 4.740 -0.060 0.000 0.190 56 N C 1.751 177.274 175.510 0.022 0.000 1.024 56 N CA 1.518 54.450 53.050 -0.197 0.000 0.853 56 N CB -0.275 38.053 38.487 -0.266 0.000 1.008 56 N HN 0.278 nan 8.380 nan 0.000 0.424 57 F N 0.821 120.799 119.950 0.047 0.000 2.748 57 F HA 0.135 4.632 4.527 -0.050 0.000 0.299 57 F C 2.102 177.928 175.800 0.043 0.000 1.154 57 F CA 0.434 58.471 58.000 0.062 0.000 1.446 57 F CB 0.117 39.096 39.000 -0.036 0.000 1.112 57 F HN 0.149 nan 8.300 nan 0.000 0.584 58 Q N -0.529 119.361 119.800 0.150 0.000 2.425 58 Q HA 0.057 4.361 4.340 -0.060 0.000 0.204 58 Q C 0.545 176.579 176.000 0.057 0.000 0.933 58 Q CA -0.076 55.781 55.803 0.090 0.000 0.939 58 Q CB 0.168 28.943 28.738 0.061 0.000 1.044 58 Q HN 0.199 nan 8.270 nan 0.000 0.513 59 R N 0.788 121.317 120.500 0.049 0.000 2.583 59 R HA -0.095 4.210 4.340 -0.060 0.000 0.274 59 R C 0.587 176.906 176.300 0.033 0.000 0.998 59 R CA 0.750 56.860 56.100 0.017 0.000 1.081 59 R CB 0.335 30.619 30.300 -0.027 0.000 0.940 59 R HN 0.269 nan 8.270 nan 0.000 0.413 60 E N 1.125 121.334 120.200 0.016 0.000 2.414 60 E HA 0.074 4.388 4.350 -0.060 0.000 0.208 60 E C 0.886 177.493 176.600 0.013 0.000 0.820 60 E CA 0.511 56.924 56.400 0.021 0.000 1.143 60 E CB 0.686 30.397 29.700 0.019 0.000 1.150 60 E HN 0.669 nan 8.360 nan 0.000 0.540 61 A N 0.573 123.391 122.820 -0.003 0.000 2.070 61 A HA 0.216 4.500 4.320 -0.060 0.000 0.202 61 A C 0.630 178.200 177.584 -0.023 0.000 1.277 61 A CA -0.199 51.833 52.037 -0.009 0.000 0.872 61 A CB 0.321 19.313 19.000 -0.013 0.000 0.933 61 A HN 0.133 nan 8.150 nan 0.000 0.475 62 L N 1.349 122.545 121.223 -0.044 0.000 2.292 62 L HA 0.547 4.851 4.340 -0.060 0.000 0.284 62 L C -0.702 176.115 176.870 -0.089 0.000 1.065 62 L CA 0.577 55.372 54.840 -0.075 0.000 0.806 62 L CB 1.334 43.331 42.059 -0.102 0.000 1.175 62 L HN 0.063 nan 8.230 nan 0.000 0.431 63 T N 4.658 119.162 114.554 -0.083 0.000 2.807 63 T HA 0.646 4.960 4.350 -0.060 0.000 0.279 63 T C -0.921 173.698 174.700 -0.135 0.000 0.993 63 T CA -0.383 61.670 62.100 -0.077 0.000 0.970 63 T CB 1.413 70.289 68.868 0.015 0.000 0.950 63 T HN 0.361 nan 8.240 nan 0.000 0.441 64 V N 4.661 124.466 119.914 -0.181 0.000 2.483 64 V HA 0.424 4.508 4.120 -0.060 0.000 0.297 64 V C -0.380 175.630 176.094 -0.140 0.000 1.027 64 V CA -1.171 60.990 62.300 -0.231 0.000 0.855 64 V CB 1.362 32.937 31.823 -0.414 0.000 0.995 64 V HN 0.989 nan 8.190 nan 0.000 0.424 65 N N 3.085 121.694 118.700 -0.152 0.000 2.610 65 N HA -0.108 4.596 4.740 -0.060 0.000 0.271 65 N C -2.318 173.114 175.510 -0.130 0.000 1.146 65 N CA 0.388 53.346 53.050 -0.154 0.000 0.711 65 N CB -0.783 37.669 38.487 -0.059 0.000 0.883 65 N HN 0.516 nan 8.380 nan 0.000 0.548 66 P HA 0.242 nan 4.420 nan 0.000 0.272 66 P C -0.376 176.897 177.300 -0.046 0.000 1.230 66 P CA -0.246 62.862 63.100 0.013 0.000 0.788 66 P CB 0.824 32.463 31.700 -0.100 0.000 0.949 67 A N 1.934 124.827 122.820 0.122 0.000 3.113 67 A HA 0.428 4.713 4.320 -0.060 0.000 0.307 67 A C 0.170 177.826 177.584 0.120 0.000 1.025 67 A CA -0.277 51.838 52.037 0.131 0.000 1.012 67 A CB -0.437 18.671 19.000 0.180 0.000 1.085 67 A HN 0.607 nan 8.150 nan 0.000 0.519 68 K N -1.705 118.683 120.400 -0.020 0.000 2.607 68 K HA 0.838 5.122 4.320 -0.060 0.000 0.287 68 K C -0.619 175.928 176.600 -0.088 0.000 0.996 68 K CA -0.456 55.838 56.287 0.011 0.000 0.876 68 K CB 1.132 33.593 32.500 -0.064 0.000 1.496 68 K HN 0.531 nan 8.250 nan 0.000 0.415 69 A N 0.146 122.924 122.820 -0.071 0.000 2.486 69 A HA 0.801 5.085 4.320 -0.060 0.000 0.277 69 A C -0.617 176.974 177.584 0.012 0.000 1.282 69 A CA -0.442 51.525 52.037 -0.117 0.000 0.784 69 A CB 0.549 19.412 19.000 -0.229 0.000 1.350 69 A HN 1.166 nan 8.150 nan 0.000 0.454 70 C N -1.425 117.879 119.300 0.007 0.000 2.351 70 C HA 0.554 4.978 4.460 -0.060 0.000 0.359 70 C C 1.464 176.474 174.990 0.034 0.000 1.193 70 C CA -0.352 58.686 59.018 0.034 0.000 2.270 70 C CB 0.496 28.273 27.740 0.061 0.000 2.369 70 C HN 0.924 nan 8.230 nan 0.000 0.553 71 Q N 1.802 121.604 119.800 0.004 0.000 2.047 71 Q HA -0.175 4.129 4.340 -0.060 0.000 0.211 71 Q C -0.300 175.681 176.000 -0.031 0.000 1.005 71 Q CA 2.682 58.481 55.803 -0.006 0.000 0.866 71 Q CB -1.363 27.354 28.738 -0.035 0.000 0.938 71 Q HN 0.754 nan 8.270 nan 0.000 0.414 72 P HA -0.170 nan 4.420 nan 0.000 0.221 72 P C 1.451 178.426 177.300 -0.543 0.000 1.145 72 P CA 0.948 63.893 63.100 -0.258 0.000 0.795 72 P CB -0.098 31.505 31.700 -0.162 0.000 0.775 73 L N 0.502 121.397 121.223 -0.547 0.000 2.042 73 L HA -0.041 4.263 4.340 -0.060 0.000 0.210 73 L C 2.521 179.559 176.870 0.279 0.000 1.076 73 L CA 2.437 57.090 54.840 -0.312 0.000 0.749 73 L CB -1.502 40.517 42.059 -0.066 0.000 0.893 73 L HN -0.038 nan 8.230 nan 0.000 0.432 74 G N -1.448 107.596 108.800 0.407 0.000 2.394 74 G HA2 -0.182 3.742 3.960 -0.060 0.000 0.215 74 G HA3 -0.182 3.742 3.960 -0.060 0.000 0.215 74 G C 1.612 176.751 174.900 0.398 0.000 1.165 74 G CA 0.614 46.146 45.100 0.719 0.000 0.784 74 G HN 0.604 nan 8.290 nan 0.000 0.535 75 A N 0.244 123.157 122.820 0.155 0.000 1.940 75 A HA 0.041 4.325 4.320 -0.060 0.000 0.219 75 A C 2.586 180.174 177.584 0.007 0.000 1.176 75 A CA 1.869 53.916 52.037 0.016 0.000 0.631 75 A CB -0.574 18.421 19.000 -0.007 0.000 0.814 75 A HN 0.255 nan 8.150 nan 0.000 0.446 76 V N -0.532 119.420 119.914 0.063 0.000 2.307 76 V HA -0.203 3.881 4.120 -0.060 0.000 0.245 76 V C 2.459 178.627 176.094 0.123 0.000 1.045 76 V CA 1.846 64.217 62.300 0.118 0.000 1.024 76 V CB -0.721 31.212 31.823 0.185 0.000 0.651 76 V HN 0.581 nan 8.190 nan 0.000 0.449 77 L N -0.187 121.146 121.223 0.183 0.000 2.083 77 L HA -0.170 4.134 4.340 -0.060 0.000 0.209 77 L C 2.431 179.317 176.870 0.028 0.000 1.083 77 L CA 2.154 56.992 54.840 -0.004 0.000 0.752 77 L CB -0.791 41.215 42.059 -0.089 0.000 0.899 77 L HN 0.478 nan 8.230 nan 0.000 0.433 78 C N -0.727 118.480 119.300 -0.155 0.000 2.436 78 C HA -0.110 4.314 4.460 -0.060 0.000 0.277 78 C C 3.028 178.014 174.990 -0.008 0.000 1.241 78 C CA 0.904 59.634 59.018 -0.480 0.000 1.721 78 C CB -1.316 25.748 27.740 -1.127 0.000 2.043 78 C HN 0.691 nan 8.230 nan 0.000 0.472 79 A N 0.086 122.915 122.820 0.014 0.000 1.917 79 A HA -0.148 4.136 4.320 -0.060 0.000 0.219 79 A C 2.003 179.707 177.584 0.201 0.000 1.182 79 A CA 1.872 53.982 52.037 0.122 0.000 0.633 79 A CB -0.853 18.175 19.000 0.046 0.000 0.819 79 A HN 0.564 nan 8.150 nan 0.000 0.448 80 L N -0.049 121.227 121.223 0.088 0.000 2.261 80 L HA -0.090 4.214 4.340 -0.060 0.000 0.216 80 L C 2.339 179.196 176.870 -0.022 0.000 1.114 80 L CA 1.654 56.510 54.840 0.027 0.000 0.777 80 L CB -1.043 40.974 42.059 -0.070 0.000 0.910 80 L HN 0.390 nan 8.230 nan 0.000 0.440 81 G N -2.516 106.257 108.800 -0.044 0.000 2.920 81 G HA2 -0.065 3.860 3.960 -0.060 0.000 0.208 81 G HA3 -0.065 3.860 3.960 -0.060 0.000 0.208 81 G C 0.232 174.912 174.900 -0.366 0.000 1.159 81 G CA -0.243 44.713 45.100 -0.239 0.000 0.784 81 G HN 0.186 nan 8.290 nan 0.000 0.535 82 F N -0.166 119.758 119.950 -0.043 0.000 2.470 82 F HA 0.370 4.860 4.527 -0.062 0.000 0.329 82 F C 0.634 176.398 175.800 -0.060 0.000 1.072 82 F CA -1.366 56.605 58.000 -0.050 0.000 0.989 82 F CB 1.382 40.349 39.000 -0.056 0.000 1.193 82 F HN -0.107 nan 8.300 nan 0.000 0.481 83 E N 2.877 123.127 120.200 0.083 0.000 2.406 83 E HA -0.027 4.287 4.350 -0.060 0.000 0.258 83 E C -0.249 176.315 176.600 -0.060 0.000 1.043 83 E CA 0.107 56.506 56.400 -0.002 0.000 0.929 83 E CB 0.138 29.820 29.700 -0.030 0.000 0.969 83 E HN 0.538 nan 8.360 nan 0.000 0.462 84 K N 1.824 122.154 120.400 -0.118 0.000 3.156 84 K HA -0.218 4.066 4.320 -0.060 0.000 0.266 84 K C -0.277 176.032 176.600 -0.485 0.000 0.966 84 K CA 1.013 57.004 56.287 -0.493 0.000 0.719 84 K CB -1.800 30.396 32.500 -0.508 0.000 1.333 84 K HN 0.647 nan 8.250 nan 0.000 0.468 85 T N -2.044 112.447 114.554 -0.106 0.000 2.918 85 T HA 0.641 4.955 4.350 -0.060 0.000 0.286 85 T C -0.353 174.476 174.700 0.214 0.000 1.026 85 T CA -1.155 60.947 62.100 0.003 0.000 1.031 85 T CB 1.759 70.643 68.868 0.027 0.000 1.046 85 T HN 0.188 nan 8.240 nan 0.000 0.479 86 M N 4.666 124.403 119.600 0.229 0.000 2.101 86 M HA 0.467 4.912 4.480 -0.060 0.000 0.340 86 M C -2.536 173.892 176.300 0.213 0.000 1.057 86 M CA -2.794 52.678 55.300 0.286 0.000 0.984 86 M CB 1.429 34.230 32.600 0.335 0.000 1.560 86 M HN 0.383 nan 8.290 nan 0.000 0.435 87 P HA 0.031 nan 4.420 nan 0.000 0.267 87 P C -1.829 175.619 177.300 0.247 0.000 1.205 87 P CA 0.305 63.513 63.100 0.180 0.000 0.765 87 P CB 0.042 31.834 31.700 0.152 0.000 0.828 88 Y N 3.801 124.160 120.300 0.099 0.000 2.346 88 Y HA 0.403 4.916 4.550 -0.061 0.000 0.332 88 Y C -1.315 174.659 175.900 0.124 0.000 0.985 88 Y CA -1.004 57.164 58.100 0.114 0.000 1.112 88 Y CB 1.610 40.134 38.460 0.107 0.000 1.170 88 Y HN 0.087 nan 8.280 nan 0.000 0.447 89 V N 6.353 126.384 119.914 0.195 0.000 2.378 89 V HA 0.186 4.271 4.120 -0.060 0.000 0.288 89 V C -0.628 175.577 176.094 0.185 0.000 1.016 89 V CA -0.816 61.629 62.300 0.243 0.000 0.840 89 V CB 0.918 32.907 31.823 0.275 0.000 0.994 89 V HN 0.818 nan 8.190 nan 0.000 0.431 90 H N 3.869 123.067 119.070 0.215 0.000 2.878 90 H HA 0.629 5.149 4.556 -0.061 0.000 0.290 90 H C 0.458 175.852 175.328 0.110 0.000 1.065 90 H CA 1.417 57.579 56.048 0.191 0.000 1.477 90 H CB 0.476 30.376 29.762 0.230 0.000 1.484 90 H HN 0.980 nan 8.280 nan 0.000 0.504 91 G N 2.386 111.056 108.800 -0.216 0.000 2.366 91 G HA2 -0.020 3.904 3.960 -0.060 0.000 0.190 91 G HA3 -0.020 3.904 3.960 -0.060 0.000 0.190 91 G C -1.177 173.660 174.900 -0.106 0.000 1.299 91 G CA -0.375 44.636 45.100 -0.150 0.000 1.056 91 G HN 0.633 nan 8.290 nan 0.000 0.468 92 S N 0.835 116.502 115.700 -0.055 0.000 2.545 92 S HA 0.374 4.808 4.470 -0.060 0.000 0.275 92 S C 1.471 176.020 174.600 -0.085 0.000 1.299 92 S CA 0.369 58.530 58.200 -0.064 0.000 1.048 92 S CB 1.567 64.741 63.200 -0.043 0.000 0.938 92 S HN 0.873 nan 8.310 nan 0.000 0.496 93 Q N 2.563 122.301 119.800 -0.104 0.000 2.224 93 Q HA -0.043 4.261 4.340 -0.060 0.000 0.203 93 Q C 1.873 177.761 176.000 -0.187 0.000 0.970 93 Q CA 1.381 57.106 55.803 -0.129 0.000 0.865 93 Q CB -0.738 27.932 28.738 -0.114 0.000 0.922 93 Q HN 0.813 nan 8.270 nan 0.000 0.445 94 G N 1.254 109.934 108.800 -0.199 0.000 2.469 94 G HA2 -0.303 3.621 3.960 -0.060 0.000 0.220 94 G HA3 -0.303 3.621 3.960 -0.060 0.000 0.220 94 G C 1.402 176.067 174.900 -0.391 0.000 1.136 94 G CA 1.061 45.979 45.100 -0.303 0.000 0.759 94 G HN 0.510 nan 8.290 nan 0.000 0.562 95 C N -0.206 118.899 119.300 -0.326 0.000 2.413 95 C HA -0.025 4.399 4.460 -0.060 0.000 0.277 95 C C 3.029 177.383 174.990 -1.059 0.000 1.228 95 C CA 0.716 59.360 59.018 -0.624 0.000 1.731 95 C CB -1.087 26.423 27.740 -0.383 0.000 2.042 95 C HN 0.293 nan 8.230 nan 0.000 0.468 96 V N 1.502 121.108 119.914 -0.515 0.000 2.343 96 V HA -0.219 3.866 4.120 -0.060 0.000 0.247 96 V C 2.755 178.744 176.094 -0.173 0.000 1.051 96 V CA 2.208 64.382 62.300 -0.211 0.000 1.036 96 V CB -1.292 30.512 31.823 -0.032 0.000 0.654 96 V HN 0.611 nan 8.190 nan 0.000 0.451 97 A N -1.150 121.528 122.820 -0.236 0.000 1.940 97 A HA -0.237 4.047 4.320 -0.060 0.000 0.219 97 A C 2.084 179.585 177.584 -0.137 0.000 1.176 97 A CA 1.928 53.845 52.037 -0.200 0.000 0.631 97 A CB -0.665 18.147 19.000 -0.313 0.000 0.814 97 A HN 0.562 nan 8.150 nan 0.000 0.446 98 Y N -1.230 118.933 120.300 -0.229 0.000 2.220 98 Y HA -0.055 4.469 4.550 -0.044 0.000 0.291 98 Y C 2.147 178.023 175.900 -0.040 0.000 1.129 98 Y CA 0.531 58.523 58.100 -0.180 0.000 1.161 98 Y CB -0.896 37.387 38.460 -0.295 0.000 0.997 98 Y HN 0.341 nan 8.280 nan 0.000 0.522 99 F N -0.074 119.985 119.950 0.182 0.000 2.102 99 F HA -0.169 4.309 4.527 -0.082 0.000 0.298 99 F C 2.353 178.273 175.800 0.200 0.000 1.105 99 F CA 1.007 59.077 58.000 0.118 0.000 1.239 99 F CB -1.138 37.946 39.000 0.140 0.000 0.991 99 F HN -0.057 nan 8.300 nan 0.000 0.474 100 R N 0.096 120.824 120.500 0.380 0.000 2.070 100 R HA -0.124 4.180 4.340 -0.060 0.000 0.233 100 R C 2.327 178.804 176.300 0.295 0.000 1.137 100 R CA 1.781 58.074 56.100 0.321 0.000 0.945 100 R CB -1.039 29.370 30.300 0.182 0.000 0.845 100 R HN 0.222 nan 8.270 nan 0.000 0.430 101 S N 0.349 116.184 115.700 0.225 0.000 2.382 101 S HA -0.178 4.257 4.470 -0.060 0.000 0.228 101 S C 1.684 176.415 174.600 0.219 0.000 1.027 101 S CA 1.142 59.451 58.200 0.180 0.000 0.991 101 S CB -0.415 62.874 63.200 0.149 0.000 0.823 101 S HN 0.328 nan 8.310 nan 0.000 0.469 102 Y N 1.019 121.404 120.300 0.142 0.000 2.145 102 Y HA -0.117 4.413 4.550 -0.035 0.000 0.286 102 Y C 1.821 177.937 175.900 0.360 0.000 1.145 102 Y CA 1.173 59.378 58.100 0.175 0.000 1.148 102 Y CB -0.378 38.150 38.460 0.114 0.000 0.981 102 Y HN 0.187 nan 8.280 nan 0.000 0.507 103 F N 0.100 120.370 119.950 0.532 0.000 2.293 103 F HA -0.139 4.360 4.527 -0.047 0.000 0.297 103 F C 2.136 178.186 175.800 0.418 0.000 1.089 103 F CA 0.828 59.157 58.000 0.549 0.000 1.377 103 F CB -0.991 38.346 39.000 0.562 0.000 1.051 103 F HN 0.078 nan 8.300 nan 0.000 0.511 104 N N 0.494 119.453 118.700 0.432 0.000 2.061 104 N HA -0.195 4.509 4.740 -0.060 0.000 0.193 104 N C 2.006 177.590 175.510 0.124 0.000 1.030 104 N CA 1.189 54.380 53.050 0.235 0.000 0.856 104 N CB -0.453 38.109 38.487 0.125 0.000 1.023 104 N HN 0.166 nan 8.380 nan 0.000 0.424 105 R N -0.330 120.190 120.500 0.034 0.000 2.120 105 R HA -0.085 4.219 4.340 -0.060 0.000 0.234 105 R C 2.042 178.389 176.300 0.078 0.000 1.123 105 R CA 1.083 57.096 56.100 -0.144 0.000 0.975 105 R CB -0.294 29.575 30.300 -0.719 0.000 0.866 105 R HN 0.424 nan 8.270 nan 0.000 0.446 106 H N -1.625 117.520 119.070 0.125 0.000 2.384 106 H HA 0.057 4.580 4.556 -0.054 0.000 0.300 106 H C 0.870 175.957 175.328 -0.402 0.000 1.057 106 H CA 1.413 57.402 56.048 -0.099 0.000 1.370 106 H CB 0.138 29.778 29.762 -0.204 0.000 1.417 106 H HN 0.108 nan 8.280 nan 0.000 0.527 107 F N 0.157 120.002 119.950 -0.174 0.000 2.754 107 F HA 0.270 4.760 4.527 -0.062 0.000 0.297 107 F C 0.652 176.157 175.800 -0.492 0.000 1.122 107 F CA 0.207 57.847 58.000 -0.600 0.000 1.400 107 F CB 0.213 39.052 39.000 -0.267 0.000 1.117 107 F HN -0.076 nan 8.300 nan 0.000 0.587 108 R N 1.361 121.813 120.500 -0.081 0.000 3.264 108 R HA -0.169 4.135 4.340 -0.060 0.000 0.251 108 R C -0.951 175.376 176.300 0.045 0.000 0.971 108 R CA 0.440 56.516 56.100 -0.041 0.000 0.658 108 R CB -1.859 28.386 30.300 -0.092 0.000 1.095 108 R HN 0.225 nan 8.270 nan 0.000 0.443 109 E N -0.713 119.540 120.200 0.087 0.000 2.413 109 E HA 0.364 4.679 4.350 -0.060 0.000 0.277 109 E C -2.594 174.061 176.600 0.091 0.000 0.958 109 E CA -2.333 54.120 56.400 0.088 0.000 0.779 109 E CB 1.668 31.409 29.700 0.067 0.000 1.278 109 E HN -0.161 nan 8.360 nan 0.000 0.456 110 P HA 0.083 nan 4.420 nan 0.000 0.266 110 P C -0.744 176.618 177.300 0.102 0.000 1.195 110 P CA -0.090 63.066 63.100 0.093 0.000 0.768 110 P CB 0.462 32.273 31.700 0.186 0.000 0.838 111 V N 3.082 123.062 119.914 0.110 0.000 2.419 111 V HA 0.215 4.300 4.120 -0.060 0.000 0.287 111 V C -0.171 175.987 176.094 0.105 0.000 1.017 111 V CA -0.336 62.039 62.300 0.125 0.000 0.844 111 V CB 1.637 33.611 31.823 0.251 0.000 1.011 111 V HN 0.448 nan 8.190 nan 0.000 0.429 112 S N 3.285 119.024 115.700 0.064 0.000 2.508 112 S HA 0.736 5.170 4.470 -0.060 0.000 0.284 112 S C -0.453 174.172 174.600 0.041 0.000 1.192 112 S CA -0.452 57.754 58.200 0.011 0.000 1.070 112 S CB 1.394 64.559 63.200 -0.058 0.000 1.004 112 S HN 0.947 nan 8.310 nan 0.000 0.493 113 C N 3.369 122.681 119.300 0.020 0.000 3.279 113 C HA 0.641 5.065 4.460 -0.060 0.000 0.386 113 C C -1.080 173.919 174.990 0.014 0.000 1.081 113 C CA -0.524 58.541 59.018 0.077 0.000 1.192 113 C CB 0.020 27.867 27.740 0.178 0.000 1.552 113 C HN 0.888 nan 8.230 nan 0.000 0.559 114 V N 2.341 122.260 119.914 0.009 0.000 3.113 114 V HA 0.998 5.082 4.120 -0.060 0.000 0.316 114 V C -0.216 175.777 176.094 -0.169 0.000 1.125 114 V CA -0.208 62.046 62.300 -0.077 0.000 1.026 114 V CB 1.596 33.377 31.823 -0.068 0.000 1.080 114 V HN 1.254 nan 8.190 nan 0.000 0.444 115 S N -0.108 115.450 115.700 -0.236 0.000 2.634 115 S HA 0.628 5.062 4.470 -0.060 0.000 0.296 115 S C -0.680 173.684 174.600 -0.393 0.000 1.104 115 S CA 0.049 58.080 58.200 -0.282 0.000 0.920 115 S CB 1.924 65.037 63.200 -0.146 0.000 1.111 115 S HN 1.151 nan 8.310 nan 0.000 0.493 116 D N 0.471 120.665 120.400 -0.342 0.000 2.643 116 D HA 0.249 4.854 4.640 -0.060 0.000 0.244 116 D C -0.170 176.062 176.300 -0.114 0.000 1.257 116 D CA -0.391 53.491 54.000 -0.197 0.000 0.831 116 D CB -0.481 40.295 40.800 -0.040 0.000 1.043 116 D HN 0.344 nan 8.370 nan 0.000 0.488 117 S N 0.345 115.975 115.700 -0.117 0.000 3.243 117 S HA -0.268 4.166 4.470 -0.060 0.000 0.333 117 S C 0.374 174.930 174.600 -0.074 0.000 0.913 117 S CA 0.242 58.390 58.200 -0.087 0.000 1.310 117 S CB -1.490 61.671 63.200 -0.066 0.000 0.894 117 S HN 0.549 nan 8.310 nan 0.000 0.498 118 M N 2.148 121.691 119.600 -0.095 0.000 2.217 118 M HA 0.135 4.579 4.480 -0.060 0.000 0.352 118 M C 1.151 177.423 176.300 -0.047 0.000 1.376 118 M CA 0.246 55.500 55.300 -0.076 0.000 1.107 118 M CB 0.473 33.002 32.600 -0.118 0.000 1.723 118 M HN 0.589 nan 8.290 nan 0.000 0.461 119 T N -1.464 113.076 114.554 -0.024 0.000 2.844 119 T HA 0.337 4.651 4.350 -0.060 0.000 0.274 119 T C 1.055 175.755 174.700 -0.000 0.000 0.991 119 T CA -0.980 61.112 62.100 -0.014 0.000 0.983 119 T CB 1.054 69.917 68.868 -0.009 0.000 1.310 119 T HN 0.590 nan 8.240 nan 0.000 0.596 120 E N 1.230 121.431 120.200 0.002 0.000 2.136 120 E HA -0.308 4.007 4.350 -0.060 0.000 0.208 120 E C 1.706 178.318 176.600 0.021 0.000 1.035 120 E CA 2.579 58.983 56.400 0.006 0.000 0.838 120 E CB -0.582 29.123 29.700 0.008 0.000 0.748 120 E HN 0.893 nan 8.360 nan 0.000 0.459 121 D N 0.061 120.497 120.400 0.059 0.000 2.117 121 D HA -0.120 4.485 4.640 -0.060 0.000 0.197 121 D C 1.865 178.257 176.300 0.153 0.000 0.987 121 D CA 1.513 55.599 54.000 0.143 0.000 0.829 121 D CB -0.344 40.559 40.800 0.172 0.000 0.961 121 D HN 0.196 nan 8.370 nan 0.000 0.460 122 A N 0.811 123.688 122.820 0.095 0.000 2.019 122 A HA 0.126 4.411 4.320 -0.060 0.000 0.219 122 A C 2.368 179.979 177.584 0.044 0.000 1.164 122 A CA 1.580 53.670 52.037 0.088 0.000 0.644 122 A CB -0.968 18.059 19.000 0.044 0.000 0.805 122 A HN 0.356 nan 8.150 nan 0.000 0.449 123 A N -0.852 121.968 122.820 -0.001 0.000 2.125 123 A HA 0.122 4.406 4.320 -0.060 0.000 0.219 123 A C 1.886 179.405 177.584 -0.109 0.000 1.156 123 A CA 1.781 53.799 52.037 -0.032 0.000 0.671 123 A CB -0.318 18.661 19.000 -0.034 0.000 0.794 123 A HN 0.429 nan 8.150 nan 0.000 0.459 124 V N -3.063 116.710 119.914 -0.236 0.000 3.307 124 V HA 0.133 4.217 4.120 -0.060 0.000 0.244 124 V C 1.202 176.886 176.094 -0.683 0.000 1.196 124 V CA 0.725 62.699 62.300 -0.544 0.000 1.132 124 V CB -0.364 30.941 31.823 -0.864 0.000 0.875 124 V HN 0.485 nan 8.190 nan 0.000 0.468 125 F N 0.845 120.814 119.950 0.031 0.000 2.682 125 F HA 0.664 5.157 4.527 -0.058 0.000 0.308 125 F C 1.290 177.120 175.800 0.050 0.000 1.093 125 F CA 0.010 58.028 58.000 0.031 0.000 1.244 125 F CB 0.224 39.228 39.000 0.008 0.000 1.052 125 F HN 0.217 nan 8.300 nan 0.000 0.573 126 G N 0.235 109.142 108.800 0.177 0.000 2.746 126 G HA2 0.070 3.994 3.960 -0.060 0.000 0.685 126 G HA3 0.070 3.994 3.960 -0.060 0.000 0.685 126 G C 0.520 175.526 174.900 0.177 0.000 1.350 126 G CA -0.578 44.659 45.100 0.228 0.000 0.837 126 G HN 0.583 nan 8.290 nan 0.000 0.564 127 G N -0.715 108.247 108.800 0.270 0.000 3.820 127 G HA2 0.425 4.349 3.960 -0.060 0.000 0.293 127 G HA3 0.425 4.349 3.960 -0.060 0.000 0.293 127 G C 0.947 175.823 174.900 -0.040 0.000 1.152 127 G CA 1.256 46.459 45.100 0.173 0.000 0.921 127 G HN 0.897 nan 8.290 nan 0.000 0.544 128 Q N 0.339 119.793 119.800 -0.577 0.000 2.020 128 Q HA -0.150 4.154 4.340 -0.060 0.000 0.202 128 Q C 2.379 178.093 176.000 -0.477 0.000 0.982 128 Q CA 1.791 56.950 55.803 -1.072 0.000 0.838 128 Q CB -0.173 27.944 28.738 -1.036 0.000 0.899 128 Q HN 0.340 nan 8.270 nan 0.000 0.423 129 Q N 0.183 119.804 119.800 -0.298 0.000 2.181 129 Q HA -0.090 4.214 4.340 -0.060 0.000 0.205 129 Q C 1.615 177.503 176.000 -0.187 0.000 0.980 129 Q CA 1.625 57.286 55.803 -0.236 0.000 0.862 129 Q CB -0.218 28.434 28.738 -0.144 0.000 0.905 129 Q HN 0.499 nan 8.270 nan 0.000 0.429 130 N N -0.928 117.713 118.700 -0.099 0.000 2.084 130 N HA -0.140 4.565 4.740 -0.060 0.000 0.190 130 N C 1.526 177.068 175.510 0.053 0.000 1.030 130 N CA 1.261 54.301 53.050 -0.017 0.000 0.849 130 N CB -0.148 38.345 38.487 0.009 0.000 1.012 130 N HN 0.325 nan 8.380 nan 0.000 0.423 131 M N 1.440 121.092 119.600 0.087 0.000 2.086 131 M HA -0.108 4.336 4.480 -0.060 0.000 0.261 131 M C 1.914 178.157 176.300 -0.096 0.000 1.067 131 M CA 1.286 56.656 55.300 0.116 0.000 1.116 131 M CB -0.612 32.029 32.600 0.069 0.000 1.348 131 M HN 0.103 nan 8.290 nan 0.000 0.407 132 K N 0.098 120.290 120.400 -0.348 0.000 1.991 132 K HA -0.180 4.105 4.320 -0.060 0.000 0.212 132 K C 1.627 177.802 176.600 -0.708 0.000 1.049 132 K CA 1.548 57.342 56.287 -0.822 0.000 0.932 132 K CB -0.226 31.473 32.500 -1.335 0.000 0.717 132 K HN 0.334 nan 8.250 nan 0.000 0.441 133 D N -0.202 119.948 120.400 -0.417 0.000 2.149 133 D HA -0.077 4.527 4.640 -0.060 0.000 0.201 133 D C 1.966 178.282 176.300 0.026 0.000 0.972 133 D CA 1.141 55.075 54.000 -0.110 0.000 0.835 133 D CB -0.269 40.503 40.800 -0.047 0.000 0.966 133 D HN 0.351 nan 8.370 nan 0.000 0.476 134 G N 1.499 110.344 108.800 0.074 0.000 2.480 134 G HA2 -0.226 3.698 3.960 -0.060 0.000 0.216 134 G HA3 -0.226 3.698 3.960 -0.060 0.000 0.216 134 G C 1.833 176.940 174.900 0.345 0.000 1.200 134 G CA 0.367 45.609 45.100 0.238 0.000 0.782 134 G HN 0.216 nan 8.290 nan 0.000 0.554 135 L N -0.057 121.311 121.223 0.242 0.000 2.012 135 L HA -0.187 4.117 4.340 -0.060 0.000 0.210 135 L C 3.048 179.968 176.870 0.082 0.000 1.073 135 L CA 1.822 56.727 54.840 0.109 0.000 0.748 135 L CB -0.493 41.541 42.059 -0.042 0.000 0.891 135 L HN 0.345 nan 8.230 nan 0.000 0.431 136 Q N -0.080 119.778 119.800 0.096 0.000 2.084 136 Q HA -0.217 4.088 4.340 -0.060 0.000 0.202 136 Q C 2.048 178.090 176.000 0.070 0.000 0.978 136 Q CA 1.601 57.463 55.803 0.097 0.000 0.844 136 Q CB 0.087 28.966 28.738 0.235 0.000 0.898 136 Q HN 0.485 nan 8.270 nan 0.000 0.426 137 N N 0.125 118.885 118.700 0.099 0.000 2.142 137 N HA -0.155 4.550 4.740 -0.060 0.000 0.186 137 N C 1.912 177.478 175.510 0.092 0.000 1.023 137 N CA 1.224 54.321 53.050 0.077 0.000 0.852 137 N CB -0.766 37.772 38.487 0.084 0.000 0.998 137 N HN 0.343 nan 8.380 nan 0.000 0.424 138 C N 1.653 121.066 119.300 0.188 0.000 2.432 138 C HA -0.034 4.390 4.460 -0.060 0.000 0.277 138 C C 2.671 177.788 174.990 0.212 0.000 1.249 138 C CA 0.909 60.108 59.018 0.302 0.000 1.725 138 C CB -0.864 27.115 27.740 0.398 0.000 2.028 138 C HN 0.418 nan 8.230 nan 0.000 0.477 139 K N 0.357 120.808 120.400 0.085 0.000 2.063 139 K HA -0.126 4.158 4.320 -0.060 0.000 0.208 139 K C 2.139 178.729 176.600 -0.016 0.000 1.048 139 K CA 1.746 58.011 56.287 -0.037 0.000 0.928 139 K CB -0.358 31.945 32.500 -0.327 0.000 0.713 139 K HN 0.561 nan 8.250 nan 0.000 0.442 140 A N 0.155 122.958 122.820 -0.028 0.000 1.898 140 A HA -0.096 4.188 4.320 -0.060 0.000 0.216 140 A C 2.132 179.675 177.584 -0.067 0.000 1.181 140 A CA 2.013 54.026 52.037 -0.040 0.000 0.620 140 A CB -0.735 18.241 19.000 -0.039 0.000 0.819 140 A HN 0.410 nan 8.150 nan 0.000 0.442 141 T N -1.861 112.609 114.554 -0.140 0.000 2.894 141 T HA 0.009 4.323 4.350 -0.060 0.000 0.258 141 T C 1.331 175.751 174.700 -0.466 0.000 1.043 141 T CA 1.312 63.188 62.100 -0.374 0.000 1.141 141 T CB -0.271 68.239 68.868 -0.596 0.000 0.873 141 T HN 0.510 nan 8.240 nan 0.000 0.449 142 Y N 0.734 121.113 120.300 0.132 0.000 2.449 142 Y HA 0.396 4.912 4.550 -0.058 0.000 0.254 142 Y C 0.801 176.867 175.900 0.276 0.000 1.140 142 Y CA -0.941 57.275 58.100 0.192 0.000 1.272 142 Y CB -0.083 38.505 38.460 0.212 0.000 1.114 142 Y HN 0.034 nan 8.280 nan 0.000 0.525 143 K N 0.646 121.211 120.400 0.275 0.000 3.311 143 K HA -0.184 4.100 4.320 -0.060 0.000 0.270 143 K C -2.765 173.965 176.600 0.216 0.000 0.927 143 K CA 0.145 56.561 56.287 0.216 0.000 0.706 143 K CB -1.182 31.417 32.500 0.165 0.000 1.418 143 K HN 0.280 nan 8.250 nan 0.000 0.459 144 P HA 0.074 nan 4.420 nan 0.000 0.277 144 P C -0.194 177.182 177.300 0.127 0.000 1.240 144 P CA -0.165 62.933 63.100 -0.004 0.000 0.798 144 P CB 0.801 32.601 31.700 0.167 0.000 0.979 145 D N 0.384 120.728 120.400 -0.094 0.000 2.323 145 D HA 0.091 4.695 4.640 -0.060 0.000 0.209 145 D C 0.792 176.864 176.300 -0.380 0.000 0.973 145 D CA 1.218 55.171 54.000 -0.079 0.000 0.874 145 D CB 0.249 40.975 40.800 -0.123 0.000 0.930 145 D HN 0.370 nan 8.370 nan 0.000 0.521 146 M N 0.135 119.548 119.600 -0.312 0.000 2.520 146 M HA 0.377 4.821 4.480 -0.060 0.000 0.280 146 M C -2.064 174.159 176.300 -0.129 0.000 1.232 146 M CA -0.546 54.467 55.300 -0.480 0.000 0.892 146 M CB 2.619 35.048 32.600 -0.284 0.000 1.728 146 M HN -0.334 nan 8.290 nan 0.000 0.475 147 I N 2.783 123.305 120.570 -0.080 0.000 2.436 147 I HA 0.637 4.771 4.170 -0.060 0.000 0.289 147 I C -0.589 175.472 176.117 -0.093 0.000 1.010 147 I CA -0.802 60.532 61.300 0.056 0.000 1.098 147 I CB 2.118 40.221 38.000 0.171 0.000 1.266 147 I HN 0.795 nan 8.210 nan 0.000 0.434 148 A N 6.832 129.625 122.820 -0.044 0.000 2.267 148 A HA 0.677 4.961 4.320 -0.060 0.000 0.315 148 A C -0.593 176.991 177.584 0.001 0.000 1.297 148 A CA -0.467 51.509 52.037 -0.101 0.000 0.865 148 A CB 0.726 19.656 19.000 -0.117 0.000 1.165 148 A HN 0.438 nan 8.150 nan 0.000 0.513 149 V N 2.390 122.284 119.914 -0.032 0.000 2.465 149 V HA 0.592 4.677 4.120 -0.060 0.000 0.279 149 V C 0.714 176.854 176.094 0.078 0.000 1.045 149 V CA 0.119 62.450 62.300 0.051 0.000 0.938 149 V CB 1.250 33.034 31.823 -0.066 0.000 0.986 149 V HN 0.968 nan 8.190 nan 0.000 0.467 150 S N 3.160 118.945 115.700 0.142 0.000 2.841 150 S HA 0.772 5.207 4.470 -0.060 0.000 0.318 150 S C -0.524 174.153 174.600 0.128 0.000 1.127 150 S CA -0.390 57.867 58.200 0.095 0.000 0.883 150 S CB 2.388 65.639 63.200 0.084 0.000 1.271 150 S HN 0.748 nan 8.310 nan 0.000 0.567 151 T N 1.085 115.699 114.554 0.100 0.000 2.933 151 T HA 0.604 4.918 4.350 -0.060 0.000 0.305 151 T C -0.777 174.003 174.700 0.134 0.000 1.092 151 T CA -0.509 61.662 62.100 0.118 0.000 1.008 151 T CB 1.527 70.402 68.868 0.012 0.000 1.102 151 T HN 0.868 nan 8.240 nan 0.000 0.469 152 T N -1.170 113.473 114.554 0.148 0.000 2.944 152 T HA 0.309 4.623 4.350 -0.060 0.000 0.284 152 T C 2.072 176.848 174.700 0.126 0.000 1.010 152 T CA -0.377 61.815 62.100 0.152 0.000 1.025 152 T CB 0.351 69.297 68.868 0.130 0.000 1.079 152 T HN 0.887 nan 8.240 nan 0.000 0.516 153 C N 1.599 120.984 119.300 0.141 0.000 2.403 153 C HA -0.092 4.333 4.460 -0.060 0.000 0.279 153 C C 2.636 177.749 174.990 0.206 0.000 1.269 153 C CA 0.903 60.045 59.018 0.206 0.000 1.774 153 C CB -1.881 26.014 27.740 0.258 0.000 1.993 153 C HN 0.911 nan 8.230 nan 0.000 0.496 154 M N 2.369 122.048 119.600 0.130 0.000 2.065 154 M HA -0.128 4.316 4.480 -0.060 0.000 0.259 154 M C 2.537 178.903 176.300 0.110 0.000 1.069 154 M CA 2.587 57.944 55.300 0.095 0.000 1.110 154 M CB -0.527 32.101 32.600 0.046 0.000 1.328 154 M HN 0.461 nan 8.290 nan 0.000 0.405 155 A N -0.132 122.753 122.820 0.109 0.000 2.067 155 A HA -0.129 4.155 4.320 -0.060 0.000 0.219 155 A C 1.858 179.550 177.584 0.179 0.000 1.158 155 A CA 1.425 53.554 52.037 0.153 0.000 0.661 155 A CB -0.561 18.562 19.000 0.206 0.000 0.801 155 A HN 0.592 nan 8.150 nan 0.000 0.452 156 E N -0.166 120.147 120.200 0.189 0.000 2.028 156 E HA -0.082 4.232 4.350 -0.060 0.000 0.190 156 E C 2.256 179.017 176.600 0.269 0.000 0.984 156 E CA 1.262 57.804 56.400 0.237 0.000 0.800 156 E CB -0.601 29.237 29.700 0.230 0.000 0.758 156 E HN 0.344 nan 8.360 nan 0.000 0.448 157 V N 2.587 122.658 119.914 0.261 0.000 2.343 157 V HA -0.228 3.856 4.120 -0.060 0.000 0.247 157 V C 2.453 178.610 176.094 0.105 0.000 1.051 157 V CA 1.820 64.214 62.300 0.158 0.000 1.036 157 V CB -0.715 31.163 31.823 0.092 0.000 0.654 157 V HN 0.360 nan 8.190 nan 0.000 0.451 158 I N -0.661 119.971 120.570 0.103 0.000 3.444 158 I HA 0.345 4.479 4.170 -0.060 0.000 0.287 158 I C 1.292 177.467 176.117 0.097 0.000 1.302 158 I CA 0.704 62.053 61.300 0.082 0.000 1.368 158 I CB -1.025 37.023 38.000 0.079 0.000 1.048 158 I HN 0.337 nan 8.210 nan 0.000 0.487 159 G N 2.108 110.975 108.800 0.113 0.000 2.350 159 G HA2 -0.258 3.666 3.960 -0.060 0.000 0.298 159 G HA3 -0.258 3.666 3.960 -0.060 0.000 0.298 159 G C -0.527 174.407 174.900 0.056 0.000 1.037 159 G CA 0.302 45.459 45.100 0.094 0.000 1.074 159 G HN 0.559 nan 8.290 nan 0.000 0.511 160 D N 0.388 120.821 120.400 0.054 0.000 2.348 160 D HA 0.283 4.887 4.640 -0.060 0.000 0.253 160 D C 0.296 176.370 176.300 -0.377 0.000 1.161 160 D CA -0.089 53.828 54.000 -0.139 0.000 0.876 160 D CB 0.989 41.824 40.800 0.057 0.000 1.160 160 D HN 0.205 nan 8.370 nan 0.000 0.459 161 D N 3.565 123.564 120.400 -0.667 0.000 2.402 161 D HA 0.031 4.635 4.640 -0.060 0.000 0.235 161 D C 1.390 177.141 176.300 -0.915 0.000 1.226 161 D CA -0.191 53.486 54.000 -0.540 0.000 0.918 161 D CB 0.526 41.114 40.800 -0.353 0.000 1.043 161 D HN 0.370 nan 8.370 nan 0.000 0.506 162 L N 3.404 124.225 121.223 -0.670 0.000 2.013 162 L HA -0.253 4.051 4.340 -0.060 0.000 0.212 162 L C 2.214 178.598 176.870 -0.810 0.000 1.073 162 L CA 0.973 55.346 54.840 -0.777 0.000 0.753 162 L CB -0.516 41.097 42.059 -0.743 0.000 0.890 162 L HN 0.367 nan 8.230 nan 0.000 0.432 163 N N 0.297 118.479 118.700 -0.864 0.000 2.069 163 N HA -0.191 4.514 4.740 -0.060 0.000 0.191 163 N C 1.752 177.068 175.510 -0.324 0.000 1.031 163 N CA 1.796 54.399 53.050 -0.744 0.000 0.852 163 N CB -0.093 38.188 38.487 -0.344 0.000 1.018 163 N HN 0.310 nan 8.380 nan 0.000 0.423 164 A N -0.170 122.518 122.820 -0.221 0.000 1.877 164 A HA -0.052 4.233 4.320 -0.060 0.000 0.216 164 A C 1.990 179.643 177.584 0.115 0.000 1.186 164 A CA 1.146 53.166 52.037 -0.028 0.000 0.620 164 A CB -0.995 18.021 19.000 0.026 0.000 0.822 164 A HN 0.316 nan 8.150 nan 0.000 0.443 165 F N 0.182 120.030 119.950 -0.169 0.000 2.095 165 F HA -0.135 4.356 4.527 -0.059 0.000 0.298 165 F C 2.264 177.961 175.800 -0.171 0.000 1.104 165 F CA 0.535 58.438 58.000 -0.162 0.000 1.232 165 F CB -1.151 37.724 39.000 -0.209 0.000 0.987 165 F HN 0.135 nan 8.300 nan 0.000 0.475 166 I N -0.109 120.437 120.570 -0.040 0.000 2.315 166 I HA -0.299 3.835 4.170 -0.060 0.000 0.248 166 I C 2.101 178.210 176.117 -0.013 0.000 1.117 166 I CA 1.041 62.295 61.300 -0.078 0.000 1.404 166 I CB -0.488 37.408 38.000 -0.174 0.000 1.071 166 I HN 0.105 nan 8.210 nan 0.000 0.419 167 N N 1.182 119.875 118.700 -0.012 0.000 2.188 167 N HA -0.148 4.557 4.740 -0.060 0.000 0.184 167 N C 1.468 177.006 175.510 0.046 0.000 1.018 167 N CA 1.366 54.431 53.050 0.024 0.000 0.858 167 N CB -0.567 37.930 38.487 0.016 0.000 0.989 167 N HN 0.498 nan 8.380 nan 0.000 0.426 168 N N 0.062 118.794 118.700 0.053 0.000 2.270 168 N HA -0.002 4.702 4.740 -0.060 0.000 0.181 168 N C 1.549 177.113 175.510 0.090 0.000 1.016 168 N CA 0.725 53.812 53.050 0.062 0.000 0.870 168 N CB 0.095 38.610 38.487 0.046 0.000 0.979 168 N HN 0.088 nan 8.380 nan 0.000 0.431 169 S N 0.893 116.632 115.700 0.065 0.000 2.383 169 S HA -0.053 4.381 4.470 -0.060 0.000 0.227 169 S C 1.652 176.373 174.600 0.202 0.000 1.026 169 S CA 0.960 59.239 58.200 0.131 0.000 0.981 169 S CB -0.031 63.169 63.200 0.001 0.000 0.818 169 S HN 0.278 nan 8.310 nan 0.000 0.472 170 K N 1.235 121.704 120.400 0.115 0.000 2.057 170 K HA 0.020 4.304 4.320 -0.060 0.000 0.206 170 K C 2.249 178.898 176.600 0.081 0.000 1.050 170 K CA 0.885 57.230 56.287 0.096 0.000 0.935 170 K CB -0.074 32.474 32.500 0.079 0.000 0.715 170 K HN 0.166 nan 8.250 nan 0.000 0.439 171 K N 0.960 121.407 120.400 0.078 0.000 2.020 171 K HA -0.192 4.093 4.320 -0.060 0.000 0.212 171 K C 1.672 178.305 176.600 0.055 0.000 1.050 171 K CA 1.671 57.993 56.287 0.059 0.000 0.929 171 K CB 0.033 32.568 32.500 0.058 0.000 0.714 171 K HN -0.024 nan 8.250 nan 0.000 0.443 172 E N -0.875 119.389 120.200 0.107 0.000 2.516 172 E HA 0.016 4.330 4.350 -0.060 0.000 0.199 172 E C 0.527 177.064 176.600 -0.105 0.000 1.069 172 E CA 0.640 57.076 56.400 0.061 0.000 0.876 172 E CB 0.263 30.122 29.700 0.264 0.000 0.843 172 E HN 0.540 nan 8.360 nan 0.000 0.530 173 G N -0.345 108.433 108.800 -0.037 0.000 2.176 173 G HA2 -0.323 3.601 3.960 -0.060 0.000 0.252 173 G HA3 -0.323 3.601 3.960 -0.060 0.000 0.252 173 G C 0.577 175.370 174.900 -0.178 0.000 1.024 173 G CA 0.380 45.416 45.100 -0.106 0.000 0.755 173 G HN 0.333 nan 8.290 nan 0.000 0.507 174 F N -0.033 119.897 119.950 -0.032 0.000 2.187 174 F HA 0.300 4.793 4.527 -0.058 0.000 0.295 174 F C 1.560 177.317 175.800 -0.071 0.000 1.091 174 F CA 1.374 59.348 58.000 -0.043 0.000 1.308 174 F CB 0.057 39.037 39.000 -0.033 0.000 1.030 174 F HN 0.301 nan 8.300 nan 0.000 0.487 175 I N -2.461 118.173 120.570 0.107 0.000 2.730 175 I HA 0.417 4.551 4.170 -0.060 0.000 0.298 175 I C -2.743 173.379 176.117 0.008 0.000 1.089 175 I CA -3.225 58.056 61.300 -0.032 0.000 1.041 175 I CB 0.602 38.542 38.000 -0.100 0.000 1.235 175 I HN -0.329 nan 8.210 nan 0.000 0.423 176 P HA 0.004 nan 4.420 nan 0.000 0.268 176 P C 0.099 177.466 177.300 0.113 0.000 1.205 176 P CA 0.118 63.250 63.100 0.053 0.000 0.771 176 P CB 0.982 32.718 31.700 0.060 0.000 0.858 177 D N 1.981 122.431 120.400 0.085 0.000 2.203 177 D HA -0.194 4.411 4.640 -0.060 0.000 0.199 177 D C 0.812 177.178 176.300 0.109 0.000 0.997 177 D CA 1.613 55.665 54.000 0.087 0.000 0.863 177 D CB 0.260 41.092 40.800 0.054 0.000 0.928 177 D HN 0.499 nan 8.370 nan 0.000 0.458 178 E N -0.733 119.541 120.200 0.123 0.000 2.479 178 E HA 0.065 4.379 4.350 -0.060 0.000 0.193 178 E C 0.222 176.922 176.600 0.166 0.000 1.049 178 E CA -0.332 56.138 56.400 0.117 0.000 0.870 178 E CB -0.272 29.482 29.700 0.090 0.000 0.944 178 E HN 0.163 nan 8.360 nan 0.000 0.492 179 F N 4.122 124.101 119.950 0.049 0.000 2.504 179 F HA 0.196 4.687 4.527 -0.061 0.000 0.369 179 F C -2.007 173.811 175.800 0.030 0.000 1.082 179 F CA -3.147 54.875 58.000 0.037 0.000 1.216 179 F CB 0.656 39.666 39.000 0.018 0.000 1.108 179 F HN -0.126 nan 8.300 nan 0.000 0.554 180 P HA 0.044 nan 4.420 nan 0.000 0.270 180 P C -0.897 176.036 177.300 -0.612 0.000 1.242 180 P CA 0.147 62.953 63.100 -0.490 0.000 0.768 180 P CB 0.976 32.444 31.700 -0.386 0.000 0.820 181 V N 6.265 125.825 119.914 -0.591 0.000 2.320 181 V HA 0.198 4.282 4.120 -0.060 0.000 0.257 181 V C -1.871 173.855 176.094 -0.614 0.000 0.996 181 V CA -1.748 60.308 62.300 -0.407 0.000 0.928 181 V CB 0.977 32.738 31.823 -0.102 0.000 1.169 181 V HN 0.498 nan 8.190 nan 0.000 0.475 182 P HA 0.323 nan 4.420 nan 0.000 0.269 182 P C -0.804 176.354 177.300 -0.237 0.000 1.215 182 P CA 0.206 62.901 63.100 -0.676 0.000 0.780 182 P CB 1.011 32.256 31.700 -0.758 0.000 0.898 183 F N -1.237 118.560 119.950 -0.254 0.000 2.664 183 F HA 0.878 5.367 4.527 -0.062 0.000 0.317 183 F C -1.618 174.104 175.800 -0.130 0.000 1.108 183 F CA -1.594 56.295 58.000 -0.185 0.000 0.957 183 F CB 1.124 40.023 39.000 -0.169 0.000 1.365 183 F HN 0.531 nan 8.300 nan 0.000 0.475 184 A N 0.373 123.223 122.820 0.050 0.000 2.566 184 A HA 0.522 4.806 4.320 -0.060 0.000 0.297 184 A C -2.036 175.611 177.584 0.105 0.000 1.059 184 A CA -0.661 51.386 52.037 0.017 0.000 0.691 184 A CB 0.979 19.944 19.000 -0.059 0.000 1.282 184 A HN 0.959 nan 8.150 nan 0.000 0.401 185 H N 1.795 120.899 119.070 0.056 0.000 2.604 185 H HA 0.397 4.915 4.556 -0.062 0.000 0.306 185 H C -0.143 175.182 175.328 -0.006 0.000 1.075 185 H CA 0.850 56.922 56.048 0.041 0.000 1.357 185 H CB 1.202 30.982 29.762 0.030 0.000 1.426 185 H HN 0.660 nan 8.280 nan 0.000 0.470 186 T N 1.694 116.274 114.554 0.044 0.000 3.390 186 T HA 0.191 4.505 4.350 -0.060 0.000 0.351 186 T C -2.772 171.878 174.700 -0.083 0.000 1.759 186 T CA -1.976 60.119 62.100 -0.008 0.000 1.561 186 T CB 0.636 69.505 68.868 0.002 0.000 1.011 186 T HN 0.352 nan 8.240 nan 0.000 0.689 187 P HA 0.111 nan 4.420 nan 0.000 0.270 187 P C 1.245 178.254 177.300 -0.484 0.000 1.242 187 P CA -0.051 62.735 63.100 -0.525 0.000 0.768 187 P CB 1.111 32.235 31.700 -0.960 0.000 0.820 188 S N 3.187 118.712 115.700 -0.291 0.000 2.465 188 S HA -0.201 4.233 4.470 -0.060 0.000 0.241 188 S C 1.239 175.825 174.600 -0.024 0.000 1.000 188 S CA 0.885 59.034 58.200 -0.084 0.000 0.964 188 S CB -1.331 61.902 63.200 0.055 0.000 0.763 188 S HN 0.519 nan 8.310 nan 0.000 0.512 189 F N 0.385 120.358 119.950 0.039 0.000 2.732 189 F HA 0.636 5.107 4.527 -0.093 0.000 0.303 189 F C -0.040 175.777 175.800 0.027 0.000 1.110 189 F CA -1.043 56.973 58.000 0.027 0.000 1.355 189 F CB -0.265 38.751 39.000 0.027 0.000 1.081 189 F HN -0.054 nan 8.300 nan 0.000 0.565 190 V N 1.578 121.470 119.914 -0.037 0.000 2.407 190 V HA 0.731 4.815 4.120 -0.060 0.000 0.291 190 V C 0.722 176.810 176.094 -0.010 0.000 1.018 190 V CA -0.438 61.870 62.300 0.012 0.000 0.842 190 V CB 0.485 32.283 31.823 -0.041 0.000 0.996 190 V HN 0.689 nan 8.190 nan 0.000 0.426 191 G N 5.386 114.195 108.800 0.016 0.000 2.583 191 G HA2 -0.164 3.761 3.960 -0.060 0.000 0.292 191 G HA3 -0.164 3.761 3.960 -0.060 0.000 0.292 191 G C 0.190 175.068 174.900 -0.037 0.000 1.203 191 G CA 0.702 45.798 45.100 -0.008 0.000 0.987 191 G HN 1.832 nan 8.290 nan 0.000 0.554 192 S N -2.288 113.368 115.700 -0.074 0.000 2.790 192 S HA 0.601 5.035 4.470 -0.060 0.000 0.292 192 S C 1.152 175.690 174.600 -0.104 0.000 1.197 192 S CA 0.746 58.901 58.200 -0.074 0.000 0.851 192 S CB 0.742 63.880 63.200 -0.104 0.000 1.217 192 S HN 1.957 nan 8.310 nan 0.000 0.526 193 H N 0.989 119.963 119.070 -0.159 0.000 2.400 193 H HA -0.146 4.361 4.556 -0.081 0.000 0.295 193 H C 2.123 177.332 175.328 -0.199 0.000 1.118 193 H CA 2.460 58.400 56.048 -0.180 0.000 1.256 193 H CB -1.692 27.884 29.762 -0.311 0.000 1.365 193 H HN 0.665 nan 8.280 nan 0.000 0.502 194 V N -0.280 119.154 119.914 -0.800 0.000 2.427 194 V HA -0.163 3.921 4.120 -0.060 0.000 0.248 194 V C 2.388 178.396 176.094 -0.142 0.000 1.051 194 V CA 2.010 63.926 62.300 -0.640 0.000 1.048 194 V CB -1.316 29.948 31.823 -0.932 0.000 0.666 194 V HN 0.421 nan 8.190 nan 0.000 0.456 195 T N 1.329 115.825 114.554 -0.096 0.000 2.788 195 T HA -0.036 4.278 4.350 -0.060 0.000 0.268 195 T C 1.958 176.711 174.700 0.089 0.000 1.044 195 T CA 1.732 63.850 62.100 0.030 0.000 1.139 195 T CB -0.893 67.973 68.868 -0.003 0.000 0.867 195 T HN 0.701 nan 8.240 nan 0.000 0.454 196 G N -0.367 108.479 108.800 0.078 0.000 2.432 196 G HA2 -0.189 3.735 3.960 -0.060 0.000 0.219 196 G HA3 -0.189 3.735 3.960 -0.060 0.000 0.219 196 G C 1.317 176.330 174.900 0.189 0.000 1.135 196 G CA 0.344 45.505 45.100 0.102 0.000 0.767 196 G HN 0.580 nan 8.290 nan 0.000 0.550 197 W N 1.031 122.407 121.300 0.126 0.000 2.378 197 W HA -0.036 4.583 4.660 -0.068 0.000 0.313 197 W C 2.258 178.905 176.519 0.215 0.000 1.197 197 W CA 1.349 58.822 57.345 0.212 0.000 1.304 197 W CB 0.055 29.679 29.460 0.274 0.000 1.148 197 W HN 0.230 nan 8.180 nan 0.000 0.494 198 D N 0.075 120.825 120.400 0.583 0.000 2.104 198 D HA -0.259 4.346 4.640 -0.060 0.000 0.194 198 D C 1.769 178.224 176.300 0.258 0.000 0.994 198 D CA 1.822 56.098 54.000 0.460 0.000 0.830 198 D CB -0.584 40.414 40.800 0.330 0.000 0.959 198 D HN 0.043 nan 8.370 nan 0.000 0.452 199 N N -0.318 118.473 118.700 0.153 0.000 2.120 199 N HA -0.169 4.536 4.740 -0.060 0.000 0.188 199 N C 1.788 177.290 175.510 -0.012 0.000 1.024 199 N CA 0.972 54.054 53.050 0.053 0.000 0.852 199 N CB -0.420 38.090 38.487 0.038 0.000 1.003 199 N HN 0.299 nan 8.380 nan 0.000 0.424 200 M N -0.190 119.402 119.600 -0.014 0.000 2.099 200 M HA -0.039 4.405 4.480 -0.060 0.000 0.262 200 M C 1.841 178.046 176.300 -0.159 0.000 1.067 200 M CA 1.197 56.429 55.300 -0.113 0.000 1.124 200 M CB -0.541 31.974 32.600 -0.142 0.000 1.353 200 M HN 0.068 nan 8.290 nan 0.000 0.410 201 F N 0.686 120.504 119.950 -0.221 0.000 2.102 201 F HA -0.197 4.293 4.527 -0.062 0.000 0.298 201 F C 2.393 178.137 175.800 -0.094 0.000 1.105 201 F CA 2.053 59.961 58.000 -0.153 0.000 1.239 201 F CB -0.469 38.508 39.000 -0.039 0.000 0.991 201 F HN 0.241 nan 8.300 nan 0.000 0.474 202 E N 0.399 120.602 120.200 0.006 0.000 2.058 202 E HA -0.200 4.115 4.350 -0.060 0.000 0.194 202 E C 2.458 178.800 176.600 -0.430 0.000 0.997 202 E CA 1.368 57.653 56.400 -0.193 0.000 0.801 202 E CB -0.908 28.725 29.700 -0.112 0.000 0.746 202 E HN 0.510 nan 8.360 nan 0.000 0.450 203 G N 1.428 110.010 108.800 -0.363 0.000 2.446 203 G HA2 -0.250 3.675 3.960 -0.060 0.000 0.217 203 G HA3 -0.250 3.675 3.960 -0.060 0.000 0.217 203 G C 1.787 176.422 174.900 -0.443 0.000 1.168 203 G CA 1.087 45.916 45.100 -0.453 0.000 0.771 203 G HN 0.286 nan 8.290 nan 0.000 0.551 204 I N 1.243 121.550 120.570 -0.439 0.000 2.315 204 I HA -0.109 4.025 4.170 -0.060 0.000 0.248 204 I C 3.258 179.255 176.117 -0.200 0.000 1.117 204 I CA 0.845 61.908 61.300 -0.395 0.000 1.404 204 I CB -0.210 37.401 38.000 -0.648 0.000 1.071 204 I HN 0.254 nan 8.210 nan 0.000 0.419 205 A N 0.912 123.528 122.820 -0.339 0.000 1.873 205 A HA -0.221 4.063 4.320 -0.060 0.000 0.215 205 A C 2.454 180.079 177.584 0.068 0.000 1.186 205 A CA 1.565 53.591 52.037 -0.018 0.000 0.616 205 A CB -0.619 18.377 19.000 -0.007 0.000 0.823 205 A HN 0.322 nan 8.150 nan 0.000 0.442 206 R N -1.932 118.307 120.500 -0.435 0.000 2.083 206 R HA -0.222 4.082 4.340 -0.060 0.000 0.237 206 R C 2.059 178.282 176.300 -0.128 0.000 1.137 206 R CA 2.085 57.924 56.100 -0.435 0.000 0.951 206 R CB -0.561 29.300 30.300 -0.732 0.000 0.851 206 R HN 0.602 nan 8.270 nan 0.000 0.434 207 Y N -0.033 120.084 120.300 -0.304 0.000 2.128 207 Y HA -0.225 4.289 4.550 -0.059 0.000 0.284 207 Y C 1.487 177.178 175.900 -0.348 0.000 1.154 207 Y CA 1.979 59.858 58.100 -0.369 0.000 1.149 207 Y CB -0.224 37.902 38.460 -0.558 0.000 0.976 207 Y HN 0.044 nan 8.280 nan 0.000 0.505 208 F N -1.643 118.319 119.950 0.020 0.000 2.743 208 F HA 0.015 4.505 4.527 -0.061 0.000 0.297 208 F C 2.096 177.876 175.800 -0.034 0.000 1.131 208 F CA 1.188 59.174 58.000 -0.022 0.000 1.426 208 F CB -0.086 38.936 39.000 0.036 0.000 1.116 208 F HN -0.043 nan 8.300 nan 0.000 0.583 209 T N -1.026 113.643 114.554 0.191 0.000 3.098 209 T HA 0.056 4.370 4.350 -0.060 0.000 0.246 209 T C 1.763 176.557 174.700 0.157 0.000 0.983 209 T CA 0.024 62.234 62.100 0.184 0.000 1.094 209 T CB -0.360 68.731 68.868 0.373 0.000 1.035 209 T HN 0.006 nan 8.240 nan 0.000 0.456 210 L N 2.022 123.377 121.223 0.220 0.000 2.010 210 L HA -0.078 4.226 4.340 -0.060 0.000 0.219 210 L C 1.297 178.212 176.870 0.075 0.000 1.077 210 L CA 1.892 56.853 54.840 0.201 0.000 0.773 210 L CB -0.309 41.851 42.059 0.169 0.000 0.892 210 L HN -0.040 nan 8.230 nan 0.000 0.436 211 K N -0.391 120.012 120.400 0.006 0.000 2.627 211 K HA 0.224 4.508 4.320 -0.060 0.000 0.212 211 K C 0.941 177.528 176.600 -0.022 0.000 1.041 211 K CA 0.475 56.752 56.287 -0.017 0.000 1.205 211 K CB 0.036 32.505 32.500 -0.052 0.000 0.936 211 K HN 0.376 nan 8.250 nan 0.000 0.489 212 S N -0.422 115.273 115.700 -0.009 0.000 2.787 212 S HA 0.113 4.547 4.470 -0.060 0.000 0.255 212 S C 1.385 175.973 174.600 -0.021 0.000 1.051 212 S CA -0.420 57.769 58.200 -0.019 0.000 1.124 212 S CB 0.221 63.408 63.200 -0.021 0.000 1.104 212 S HN 0.090 nan 8.310 nan 0.000 0.623 213 M N 2.997 122.590 119.600 -0.011 0.000 2.260 213 M HA -0.131 4.313 4.480 -0.060 0.000 0.261 213 M C 1.634 177.920 176.300 -0.023 0.000 1.066 213 M CA 1.208 56.495 55.300 -0.021 0.000 1.082 213 M CB -1.301 31.297 32.600 -0.004 0.000 1.388 213 M HN 0.490 nan 8.290 nan 0.000 0.419 214 D N -0.047 120.344 120.400 -0.016 0.000 2.411 214 D HA -0.176 4.429 4.640 -0.060 0.000 0.226 214 D C 0.343 176.633 176.300 -0.017 0.000 0.988 214 D CA 1.241 55.232 54.000 -0.014 0.000 0.938 214 D CB -0.495 40.298 40.800 -0.011 0.000 0.883 214 D HN 0.560 nan 8.370 nan 0.000 0.525 215 D N -0.598 119.788 120.400 -0.024 0.000 2.582 215 D HA 0.023 4.627 4.640 -0.060 0.000 0.246 215 D C -0.233 176.048 176.300 -0.033 0.000 1.334 215 D CA -0.461 53.524 54.000 -0.025 0.000 0.805 215 D CB 0.207 40.993 40.800 -0.025 0.000 1.087 215 D HN -0.125 nan 8.370 nan 0.000 0.499 216 K N 1.291 121.668 120.400 -0.039 0.000 2.211 216 K HA 0.403 4.688 4.320 -0.060 0.000 0.275 216 K C -0.255 176.330 176.600 -0.025 0.000 1.024 216 K CA -0.758 55.498 56.287 -0.051 0.000 0.887 216 K CB 2.687 35.133 32.500 -0.090 0.000 1.084 216 K HN -0.059 nan 8.250 nan 0.000 0.463 217 V N 3.455 123.358 119.914 -0.018 0.000 2.328 217 V HA 0.122 4.206 4.120 -0.060 0.000 0.278 217 V C 0.297 176.398 176.094 0.012 0.000 1.021 217 V CA -1.164 61.135 62.300 -0.003 0.000 0.838 217 V CB 1.462 33.279 31.823 -0.009 0.000 0.999 217 V HN 0.408 nan 8.190 nan 0.000 0.447 218 V N 5.695 125.634 119.914 0.042 0.000 2.441 218 V HA 0.367 4.451 4.120 -0.060 0.000 0.279 218 V C 1.467 177.562 176.094 0.002 0.000 0.990 218 V CA 1.800 64.141 62.300 0.069 0.000 1.116 218 V CB -0.341 31.544 31.823 0.103 0.000 0.977 218 V HN 1.276 nan 8.190 nan 0.000 0.470 219 G N 4.025 112.814 108.800 -0.019 0.000 2.316 219 G HA2 -0.263 3.661 3.960 -0.060 0.000 0.203 219 G HA3 -0.263 3.661 3.960 -0.060 0.000 0.203 219 G C 1.076 175.961 174.900 -0.026 0.000 0.999 219 G CA 0.385 45.464 45.100 -0.035 0.000 0.649 219 G HN 0.905 nan 8.290 nan 0.000 0.489 220 S N 1.677 117.366 115.700 -0.020 0.000 2.442 220 S HA -0.132 4.302 4.470 -0.060 0.000 0.236 220 S C 1.854 176.440 174.600 -0.024 0.000 1.007 220 S CA 1.747 59.935 58.200 -0.021 0.000 0.965 220 S CB -0.366 62.822 63.200 -0.021 0.000 0.773 220 S HN 1.013 nan 8.310 nan 0.000 0.504 221 N N 1.217 119.900 118.700 -0.027 0.000 2.353 221 N HA 0.015 4.720 4.740 -0.060 0.000 0.185 221 N C 0.138 175.633 175.510 -0.026 0.000 1.098 221 N CA 0.377 53.410 53.050 -0.029 0.000 0.872 221 N CB -0.577 37.889 38.487 -0.036 0.000 0.970 221 N HN 0.480 nan 8.380 nan 0.000 0.467 222 K N -0.842 119.544 120.400 -0.024 0.000 3.160 222 K HA -0.198 4.086 4.320 -0.060 0.000 0.280 222 K C -0.717 175.875 176.600 -0.012 0.000 1.154 222 K CA 0.877 57.152 56.287 -0.021 0.000 0.822 222 K CB -1.332 31.158 32.500 -0.017 0.000 1.239 222 K HN 0.439 nan 8.250 nan 0.000 0.489 223 K N 0.200 120.595 120.400 -0.008 0.000 2.211 223 K HA 0.630 4.914 4.320 -0.060 0.000 0.237 223 K C -0.434 176.184 176.600 0.030 0.000 1.002 223 K CA -1.120 55.176 56.287 0.016 0.000 0.885 223 K CB 1.425 33.931 32.500 0.010 0.000 1.136 223 K HN 0.089 nan 8.250 nan 0.000 0.448 224 I N 0.593 121.208 120.570 0.075 0.000 2.474 224 I HA 0.263 4.397 4.170 -0.060 0.000 0.294 224 I C -1.207 175.009 176.117 0.165 0.000 1.005 224 I CA -0.416 60.933 61.300 0.083 0.000 1.113 224 I CB 1.384 39.410 38.000 0.043 0.000 1.289 224 I HN 0.426 nan 8.210 nan 0.000 0.436 225 N N 7.024 125.848 118.700 0.207 0.000 2.518 225 N HA 0.471 5.176 4.740 -0.060 0.000 0.283 225 N C -1.090 174.568 175.510 0.247 0.000 1.119 225 N CA -0.140 53.075 53.050 0.276 0.000 0.983 225 N CB 1.699 40.431 38.487 0.409 0.000 1.139 225 N HN 0.428 nan 8.380 nan 0.000 0.465 226 I N 1.228 121.943 120.570 0.241 0.000 2.436 226 I HA 0.227 4.361 4.170 -0.060 0.000 0.289 226 I C -0.487 175.715 176.117 0.141 0.000 1.010 226 I CA -0.663 60.746 61.300 0.181 0.000 1.098 226 I CB 1.964 40.069 38.000 0.175 0.000 1.266 226 I HN 0.107 nan 8.210 nan 0.000 0.434 227 V N 9.184 129.128 119.914 0.050 0.000 2.334 227 V HA 0.351 4.435 4.120 -0.060 0.000 0.281 227 V C -1.504 174.515 176.094 -0.125 0.000 1.016 227 V CA -0.988 61.267 62.300 -0.075 0.000 0.832 227 V CB 1.644 33.331 31.823 -0.226 0.000 0.999 227 V HN 0.632 nan 8.190 nan 0.000 0.439 228 P HA 0.104 nan 4.420 nan 0.000 0.220 228 P C 0.761 177.805 177.300 -0.426 0.000 1.152 228 P CA 1.454 64.453 63.100 -0.169 0.000 0.812 228 P CB 0.539 32.273 31.700 0.056 0.000 0.792 229 G N 0.427 108.674 108.800 -0.922 0.000 2.760 229 G HA2 -0.251 3.673 3.960 -0.060 0.000 0.246 229 G HA3 -0.251 3.673 3.960 -0.060 0.000 0.246 229 G C -0.881 173.191 174.900 -1.380 0.000 1.359 229 G CA -0.506 43.840 45.100 -1.256 0.000 0.861 229 G HN 0.274 nan 8.290 nan 0.000 0.541 230 F N 1.391 120.659 119.950 -1.136 0.000 2.571 230 F HA 0.481 4.982 4.527 -0.043 0.000 0.390 230 F C 0.537 176.153 175.800 -0.307 0.000 1.043 230 F CA 0.964 58.553 58.000 -0.686 0.000 1.164 230 F CB 0.742 39.479 39.000 -0.439 0.000 1.049 230 F HN 0.695 nan 8.300 nan 0.000 0.552 231 E N 3.609 123.634 120.200 -0.292 0.000 2.281 231 E HA 0.246 4.560 4.350 -0.060 0.000 0.266 231 E C -0.315 176.200 176.600 -0.141 0.000 0.893 231 E CA -0.458 55.810 56.400 -0.221 0.000 0.798 231 E CB 1.201 30.610 29.700 -0.485 0.000 1.245 231 E HN 0.490 nan 8.360 nan 0.000 0.410 232 T N 1.056 115.531 114.554 -0.133 0.000 3.215 232 T HA 0.321 4.635 4.350 -0.060 0.000 0.271 232 T C -0.351 174.396 174.700 0.079 0.000 1.012 232 T CA -0.178 61.932 62.100 0.016 0.000 0.899 232 T CB -0.410 68.248 68.868 -0.349 0.000 1.089 232 T HN 0.253 nan 8.240 nan 0.000 0.552 233 Y N 0.820 121.218 120.300 0.163 0.000 2.331 233 Y HA 0.523 5.039 4.550 -0.057 0.000 0.334 233 Y C 0.789 176.789 175.900 0.167 0.000 0.960 233 Y CA -1.888 56.306 58.100 0.157 0.000 1.130 233 Y CB 1.493 39.968 38.460 0.025 0.000 1.164 233 Y HN -0.087 nan 8.280 nan 0.000 0.458 234 L N 2.548 124.049 121.223 0.462 0.000 2.042 234 L HA -0.124 4.180 4.340 -0.060 0.000 0.210 234 L C 2.320 179.359 176.870 0.282 0.000 1.076 234 L CA 2.170 57.270 54.840 0.434 0.000 0.749 234 L CB -1.111 41.146 42.059 0.329 0.000 0.893 234 L HN 0.962 nan 8.230 nan 0.000 0.432 235 G N -1.194 107.712 108.800 0.177 0.000 2.448 235 G HA2 -0.273 3.651 3.960 -0.060 0.000 0.219 235 G HA3 -0.273 3.651 3.960 -0.060 0.000 0.219 235 G C 1.537 176.437 174.900 -0.000 0.000 1.127 235 G CA 0.676 45.815 45.100 0.065 0.000 0.766 235 G HN 0.379 nan 8.290 nan 0.000 0.552 236 N N 0.467 119.140 118.700 -0.044 0.000 2.135 236 N HA -0.023 4.681 4.740 -0.060 0.000 0.186 236 N C 1.812 177.203 175.510 -0.197 0.000 1.027 236 N CA 0.656 53.597 53.050 -0.182 0.000 0.849 236 N CB -0.504 37.824 38.487 -0.264 0.000 1.002 236 N HN 0.326 nan 8.380 nan 0.000 0.425 237 F N 1.584 121.532 119.950 -0.003 0.000 2.126 237 F HA -0.035 4.455 4.527 -0.062 0.000 0.299 237 F C 2.341 178.122 175.800 -0.031 0.000 1.096 237 F CA 1.022 59.010 58.000 -0.019 0.000 1.255 237 F CB -0.266 38.734 39.000 0.000 0.000 0.997 237 F HN -0.023 nan 8.300 nan 0.000 0.479 238 R N -0.408 120.195 120.500 0.172 0.000 2.092 238 R HA -0.077 4.227 4.340 -0.060 0.000 0.231 238 R C 2.302 178.610 176.300 0.013 0.000 1.119 238 R CA 1.212 57.365 56.100 0.088 0.000 0.970 238 R CB -0.956 29.394 30.300 0.084 0.000 0.864 238 R HN 0.253 nan 8.270 nan 0.000 0.440 239 V N 1.470 121.364 119.914 -0.033 0.000 2.453 239 V HA -0.153 3.931 4.120 -0.060 0.000 0.247 239 V C 2.096 178.124 176.094 -0.111 0.000 1.048 239 V CA 1.255 63.510 62.300 -0.075 0.000 1.049 239 V CB -0.182 31.574 31.823 -0.112 0.000 0.672 239 V HN 0.177 nan 8.190 nan 0.000 0.457 240 I N 0.250 120.735 120.570 -0.142 0.000 2.226 240 I HA -0.224 3.910 4.170 -0.060 0.000 0.245 240 I C 2.435 178.433 176.117 -0.198 0.000 1.100 240 I CA 1.809 63.001 61.300 -0.179 0.000 1.374 240 I CB -1.228 36.661 38.000 -0.184 0.000 1.057 240 I HN 0.360 nan 8.210 nan 0.000 0.413 241 K N 0.009 120.298 120.400 -0.185 0.000 2.097 241 K HA -0.156 4.129 4.320 -0.060 0.000 0.206 241 K C 2.292 178.795 176.600 -0.162 0.000 1.049 241 K CA 0.782 56.894 56.287 -0.291 0.000 0.933 241 K CB -0.119 32.359 32.500 -0.037 0.000 0.717 241 K HN 0.124 nan 8.250 nan 0.000 0.442 242 R N 1.090 121.550 120.500 -0.067 0.000 2.075 242 R HA -0.046 4.259 4.340 -0.060 0.000 0.232 242 R C 2.042 178.331 176.300 -0.018 0.000 1.126 242 R CA 1.592 57.681 56.100 -0.018 0.000 0.963 242 R CB -0.187 30.108 30.300 -0.007 0.000 0.858 242 R HN 0.241 nan 8.270 nan 0.000 0.435 243 M N 0.408 119.985 119.600 -0.038 0.000 2.132 243 M HA -0.138 4.306 4.480 -0.060 0.000 0.263 243 M C 2.338 178.643 176.300 0.009 0.000 1.065 243 M CA 1.453 56.754 55.300 0.002 0.000 1.122 243 M CB -0.176 32.429 32.600 0.008 0.000 1.365 243 M HN 0.099 nan 8.290 nan 0.000 0.411 244 L N -1.050 120.140 121.223 -0.055 0.000 2.027 244 L HA -0.167 4.137 4.340 -0.060 0.000 0.206 244 L C 2.580 179.472 176.870 0.037 0.000 1.074 244 L CA 0.986 55.795 54.840 -0.050 0.000 0.745 244 L CB -0.754 41.149 42.059 -0.261 0.000 0.898 244 L HN 0.218 nan 8.230 nan 0.000 0.433 245 S N -0.406 115.329 115.700 0.058 0.000 2.383 245 S HA -0.216 4.219 4.470 -0.060 0.000 0.229 245 S C 1.861 176.508 174.600 0.079 0.000 1.030 245 S CA 1.308 59.587 58.200 0.131 0.000 1.002 245 S CB -0.220 63.063 63.200 0.138 0.000 0.829 245 S HN 0.414 nan 8.310 nan 0.000 0.467 246 E N 0.647 120.879 120.200 0.053 0.000 2.118 246 E HA -0.081 4.233 4.350 -0.060 0.000 0.195 246 E C 1.615 178.244 176.600 0.048 0.000 0.992 246 E CA 1.018 57.447 56.400 0.048 0.000 0.804 246 E CB -0.153 29.575 29.700 0.047 0.000 0.741 246 E HN 0.502 nan 8.360 nan 0.000 0.458 247 M N -0.591 119.038 119.600 0.049 0.000 2.618 247 M HA 0.075 4.519 4.480 -0.060 0.000 0.240 247 M C 1.045 177.371 176.300 0.043 0.000 1.123 247 M CA 0.597 55.922 55.300 0.042 0.000 1.060 247 M CB 0.442 33.062 32.600 0.033 0.000 1.535 247 M HN 0.244 nan 8.290 nan 0.000 0.507 248 G N 1.279 110.113 108.800 0.057 0.000 2.203 248 G HA2 -0.220 3.704 3.960 -0.060 0.000 0.263 248 G HA3 -0.220 3.704 3.960 -0.060 0.000 0.263 248 G C -0.005 174.936 174.900 0.068 0.000 1.012 248 G CA -0.087 45.048 45.100 0.057 0.000 0.749 248 G HN 0.366 nan 8.290 nan 0.000 0.512 249 V N 0.653 120.624 119.914 0.095 0.000 2.432 249 V HA 0.642 4.726 4.120 -0.060 0.000 0.275 249 V C 1.290 177.500 176.094 0.193 0.000 1.043 249 V CA 0.018 62.382 62.300 0.107 0.000 0.925 249 V CB 1.500 33.371 31.823 0.081 0.000 0.985 249 V HN 0.665 nan 8.190 nan 0.000 0.466 250 G N 4.723 113.594 108.800 0.118 0.000 2.380 250 G HA2 0.466 4.391 3.960 -0.060 0.000 0.262 250 G HA3 0.466 4.391 3.960 -0.060 0.000 0.262 250 G C -0.883 174.104 174.900 0.144 0.000 1.243 250 G CA 0.003 45.147 45.100 0.074 0.000 0.865 250 G HN 0.858 nan 8.290 nan 0.000 0.513 251 Y N -0.797 119.520 120.300 0.028 0.000 2.644 251 Y HA 0.807 5.321 4.550 -0.060 0.000 0.338 251 Y C -0.449 175.482 175.900 0.052 0.000 1.119 251 Y CA -1.706 56.422 58.100 0.046 0.000 1.060 251 Y CB 1.571 40.068 38.460 0.061 0.000 1.294 251 Y HN 0.394 nan 8.280 nan 0.000 0.472 252 S N 1.938 117.773 115.700 0.225 0.000 2.789 252 S HA 0.410 4.844 4.470 -0.060 0.000 0.286 252 S C -1.900 172.872 174.600 0.286 0.000 1.153 252 S CA -0.535 57.750 58.200 0.142 0.000 1.084 252 S CB 0.606 63.868 63.200 0.104 0.000 1.036 252 S HN 0.708 nan 8.310 nan 0.000 0.484 253 L N 6.596 128.011 121.223 0.320 0.000 2.295 253 L HA 0.512 4.816 4.340 -0.060 0.000 0.288 253 L C -1.019 175.951 176.870 0.167 0.000 1.079 253 L CA 0.090 55.090 54.840 0.266 0.000 0.830 253 L CB 0.055 42.275 42.059 0.268 0.000 1.200 253 L HN 0.580 nan 8.230 nan 0.000 0.438 254 L N 5.557 126.913 121.223 0.220 0.000 2.259 254 L HA 0.396 4.700 4.340 -0.060 0.000 0.288 254 L C 0.456 177.461 176.870 0.225 0.000 1.051 254 L CA -0.547 54.462 54.840 0.282 0.000 0.824 254 L CB 0.639 43.057 42.059 0.597 0.000 1.206 254 L HN 0.878 nan 8.230 nan 0.000 0.429 255 S N 2.561 118.120 115.700 -0.234 0.000 3.581 255 S HA -0.146 4.288 4.470 -0.060 0.000 0.763 255 S C -0.793 173.695 174.600 -0.188 0.000 0.502 255 S CA -0.284 57.631 58.200 -0.475 0.000 1.470 255 S CB -0.419 62.838 63.200 0.095 0.000 0.924 255 S HN 0.855 nan 8.310 nan 0.000 1.062 256 D N 5.486 125.677 120.400 -0.349 0.000 2.408 256 D HA 0.476 5.080 4.640 -0.060 0.000 0.261 256 D C -1.302 174.704 176.300 -0.490 0.000 1.190 256 D CA -1.834 51.936 54.000 -0.383 0.000 0.910 256 D CB 1.364 42.044 40.800 -0.201 0.000 1.097 256 D HN 0.296 nan 8.370 nan 0.000 0.522 257 P HA 0.027 nan 4.420 nan 0.000 0.255 257 P C 0.731 177.725 177.300 -0.509 0.000 1.248 257 P CA 0.219 62.996 63.100 -0.539 0.000 0.807 257 P CB 0.268 31.671 31.700 -0.495 0.000 1.150 258 E N 0.262 120.115 120.200 -0.578 0.000 2.267 258 E HA -0.195 4.120 4.350 -0.060 0.000 0.197 258 E C 1.556 178.068 176.600 -0.147 0.000 0.998 258 E CA 1.081 57.310 56.400 -0.284 0.000 0.830 258 E CB -0.468 29.149 29.700 -0.139 0.000 0.751 258 E HN 0.103 nan 8.360 nan 0.000 0.491 259 E N 0.742 120.853 120.200 -0.147 0.000 2.060 259 E HA -0.077 4.237 4.350 -0.060 0.000 0.189 259 E C 2.466 179.013 176.600 -0.090 0.000 0.974 259 E CA 1.521 57.870 56.400 -0.085 0.000 0.808 259 E CB -0.158 29.501 29.700 -0.069 0.000 0.768 259 E HN 0.396 nan 8.360 nan 0.000 0.453 260 V N 0.370 120.210 119.914 -0.123 0.000 2.720 260 V HA -0.134 3.951 4.120 -0.060 0.000 0.256 260 V C 2.187 178.192 176.094 -0.148 0.000 1.082 260 V CA 1.153 63.383 62.300 -0.117 0.000 1.101 260 V CB -0.764 30.988 31.823 -0.118 0.000 0.693 260 V HN 0.092 nan 8.190 nan 0.000 0.479 261 L N 0.204 121.298 121.223 -0.215 0.000 2.653 261 L HA 0.362 4.666 4.340 -0.060 0.000 0.232 261 L C 0.557 177.389 176.870 -0.063 0.000 1.169 261 L CA 0.432 55.109 54.840 -0.272 0.000 0.951 261 L CB 0.002 41.718 42.059 -0.571 0.000 1.181 261 L HN 0.311 nan 8.230 nan 0.000 0.460 262 D N -0.223 120.168 120.400 -0.015 0.000 3.629 262 D HA 0.019 4.623 4.640 -0.060 0.000 0.306 262 D C 0.265 176.587 176.300 0.036 0.000 1.431 262 D CA -0.126 53.909 54.000 0.059 0.000 0.748 262 D CB 0.438 41.287 40.800 0.082 0.000 1.315 262 D HN 0.029 nan 8.370 nan 0.000 0.667 263 T N -0.411 114.160 114.554 0.028 0.000 2.918 263 T HA 0.535 4.849 4.350 -0.060 0.000 0.302 263 T C -1.850 172.876 174.700 0.044 0.000 1.045 263 T CA -1.106 61.008 62.100 0.024 0.000 1.114 263 T CB 1.085 69.960 68.868 0.012 0.000 0.965 263 T HN 0.025 nan 8.240 nan 0.000 0.540 264 P HA 0.346 nan 4.420 nan 0.000 0.271 264 P C -0.944 176.386 177.300 0.049 0.000 1.218 264 P CA -0.601 62.521 63.100 0.038 0.000 0.780 264 P CB 0.461 32.177 31.700 0.026 0.000 0.901 265 A N 2.357 125.207 122.820 0.050 0.000 2.621 265 A HA 0.316 4.600 4.320 -0.060 0.000 0.329 265 A C 0.357 177.968 177.584 0.045 0.000 1.458 265 A CA -0.405 51.665 52.037 0.056 0.000 1.052 265 A CB -0.524 18.509 19.000 0.056 0.000 1.142 265 A HN 0.586 nan 8.150 nan 0.000 0.523 266 D N 1.298 121.725 120.400 0.045 0.000 2.650 266 D HA 0.312 4.916 4.640 -0.060 0.000 0.265 266 D C 0.872 177.195 176.300 0.039 0.000 1.339 266 D CA 0.404 54.425 54.000 0.036 0.000 0.816 266 D CB -0.177 40.641 40.800 0.029 0.000 1.091 266 D HN 1.024 nan 8.370 nan 0.000 0.483 267 G N 0.827 109.655 108.800 0.047 0.000 2.213 267 G HA2 -0.244 3.680 3.960 -0.060 0.000 0.236 267 G HA3 -0.244 3.680 3.960 -0.060 0.000 0.236 267 G C -0.009 174.928 174.900 0.062 0.000 0.991 267 G CA 0.269 45.398 45.100 0.048 0.000 0.629 267 G HN 0.716 nan 8.290 nan 0.000 0.517 268 Q N -0.847 118.996 119.800 0.071 0.000 2.359 268 Q HA 0.727 5.031 4.340 -0.060 0.000 0.274 268 Q C -0.854 175.227 176.000 0.134 0.000 1.074 268 Q CA -1.350 54.508 55.803 0.092 0.000 0.810 268 Q CB 2.063 30.834 28.738 0.055 0.000 1.342 268 Q HN 0.617 nan 8.270 nan 0.000 0.427 269 F N 1.867 121.823 119.950 0.010 0.000 2.410 269 F HA 0.503 4.994 4.527 -0.061 0.000 0.348 269 F C -0.721 175.077 175.800 -0.004 0.000 1.106 269 F CA -0.673 57.328 58.000 0.001 0.000 1.163 269 F CB 1.151 40.150 39.000 -0.002 0.000 1.129 269 F HN 0.577 nan 8.300 nan 0.000 0.516 270 R N 7.140 127.310 120.500 -0.551 0.000 2.288 270 R HA 0.243 4.547 4.340 -0.060 0.000 0.326 270 R C 1.058 176.790 176.300 -0.945 0.000 0.959 270 R CA -0.441 55.305 56.100 -0.589 0.000 0.834 270 R CB 1.431 31.589 30.300 -0.237 0.000 1.157 270 R HN 0.994 nan 8.270 nan 0.000 0.470 271 M N 2.676 121.610 119.600 -1.110 0.000 2.254 271 M HA -0.005 4.439 4.480 -0.060 0.000 0.265 271 M C -0.639 175.241 176.300 -0.700 0.000 1.066 271 M CA 1.716 56.424 55.300 -0.987 0.000 1.123 271 M CB 0.425 32.492 32.600 -0.889 0.000 1.388 271 M HN 0.400 nan 8.290 nan 0.000 0.425 272 Y N -0.282 119.910 120.300 -0.180 0.000 2.524 272 Y HA 0.723 5.237 4.550 -0.060 0.000 0.344 272 Y C -0.438 175.400 175.900 -0.103 0.000 1.012 272 Y CA -1.207 56.835 58.100 -0.097 0.000 1.068 272 Y CB 1.678 40.110 38.460 -0.046 0.000 1.249 272 Y HN 0.059 nan 8.280 nan 0.000 0.468 273 A N 0.978 123.844 122.820 0.076 0.000 2.565 273 A HA 0.641 4.925 4.320 -0.060 0.000 0.298 273 A C 0.141 177.715 177.584 -0.016 0.000 1.062 273 A CA -0.206 51.836 52.037 0.009 0.000 0.723 273 A CB 0.585 19.566 19.000 -0.032 0.000 1.282 273 A HN 1.625 nan 8.150 nan 0.000 0.400 274 G N 1.302 110.088 108.800 -0.023 0.000 2.611 274 G HA2 0.442 4.367 3.960 -0.060 0.000 0.301 274 G HA3 0.442 4.367 3.960 -0.060 0.000 0.301 274 G C 1.601 176.466 174.900 -0.058 0.000 1.233 274 G CA 1.534 46.607 45.100 -0.046 0.000 0.993 274 G HN 3.251 nan 8.290 nan 0.000 0.553 275 G N -3.302 105.438 108.800 -0.100 0.000 2.758 275 G HA2 0.341 4.265 3.960 -0.060 0.000 0.686 275 G HA3 0.341 4.265 3.960 -0.060 0.000 0.686 275 G C -0.040 174.780 174.900 -0.134 0.000 1.389 275 G CA 0.403 45.420 45.100 -0.139 0.000 0.845 275 G HN 2.032 nan 8.290 nan 0.000 0.572 276 T N 1.848 116.268 114.554 -0.222 0.000 2.853 276 T HA 0.487 4.801 4.350 -0.060 0.000 0.298 276 T C 1.337 176.011 174.700 -0.043 0.000 0.978 276 T CA 0.808 62.811 62.100 -0.162 0.000 1.152 276 T CB 0.564 69.242 68.868 -0.317 0.000 0.914 276 T HN 1.404 nan 8.240 nan 0.000 0.539 277 T N 1.797 116.321 114.554 -0.050 0.000 2.882 277 T HA 0.182 4.496 4.350 -0.060 0.000 0.287 277 T C 1.358 175.978 174.700 -0.133 0.000 1.014 277 T CA -0.811 61.249 62.100 -0.067 0.000 1.049 277 T CB 0.923 69.746 68.868 -0.075 0.000 1.001 277 T HN 0.600 nan 8.240 nan 0.000 0.525 278 Q N 0.264 119.929 119.800 -0.225 0.000 2.135 278 Q HA -0.142 4.162 4.340 -0.060 0.000 0.204 278 Q C 2.163 177.903 176.000 -0.433 0.000 0.981 278 Q CA 1.388 56.860 55.803 -0.553 0.000 0.856 278 Q CB -0.049 28.464 28.738 -0.375 0.000 0.902 278 Q HN 0.676 nan 8.270 nan 0.000 0.425 279 E N 1.136 121.211 120.200 -0.209 0.000 2.110 279 E HA -0.184 4.131 4.350 -0.060 0.000 0.193 279 E C 1.748 178.268 176.600 -0.134 0.000 0.988 279 E CA 1.023 57.339 56.400 -0.139 0.000 0.804 279 E CB -0.106 29.541 29.700 -0.088 0.000 0.745 279 E HN 0.483 nan 8.360 nan 0.000 0.458 280 E N -0.004 120.124 120.200 -0.120 0.000 2.077 280 E HA -0.137 4.177 4.350 -0.060 0.000 0.193 280 E C 2.009 178.563 176.600 -0.077 0.000 0.989 280 E CA 0.889 57.242 56.400 -0.078 0.000 0.800 280 E CB -0.040 29.634 29.700 -0.043 0.000 0.746 280 E HN 0.141 nan 8.360 nan 0.000 0.452 281 M N 0.590 120.112 119.600 -0.130 0.000 2.175 281 M HA -0.121 4.323 4.480 -0.060 0.000 0.264 281 M C 1.907 178.137 176.300 -0.116 0.000 1.063 281 M CA 1.483 56.720 55.300 -0.106 0.000 1.119 281 M CB -0.548 31.872 32.600 -0.300 0.000 1.377 281 M HN -0.027 nan 8.290 nan 0.000 0.415 282 K N -0.204 120.101 120.400 -0.159 0.000 2.057 282 K HA -0.144 4.140 4.320 -0.060 0.000 0.206 282 K C 1.783 178.305 176.600 -0.130 0.000 1.050 282 K CA 1.137 57.382 56.287 -0.070 0.000 0.935 282 K CB -0.120 32.359 32.500 -0.034 0.000 0.715 282 K HN 0.279 nan 8.250 nan 0.000 0.439 283 D N 0.396 120.716 120.400 -0.134 0.000 2.317 283 D HA -0.010 4.594 4.640 -0.060 0.000 0.211 283 D C 1.613 177.794 176.300 -0.198 0.000 0.966 283 D CA 0.412 54.329 54.000 -0.138 0.000 0.876 283 D CB 0.251 40.994 40.800 -0.095 0.000 0.927 283 D HN 0.134 nan 8.370 nan 0.000 0.519 284 A N 1.545 124.212 122.820 -0.255 0.000 2.042 284 A HA -0.149 4.136 4.320 -0.060 0.000 0.222 284 A C -0.425 176.758 177.584 -0.669 0.000 1.167 284 A CA 1.036 52.857 52.037 -0.360 0.000 0.649 284 A CB -1.311 17.488 19.000 -0.335 0.000 0.809 284 A HN 0.279 nan 8.150 nan 0.000 0.457 285 P HA -0.131 nan 4.420 nan 0.000 0.215 285 P C 0.589 177.823 177.300 -0.111 0.000 1.153 285 P CA 1.435 64.135 63.100 -0.666 0.000 0.853 285 P CB -0.292 31.037 31.700 -0.618 0.000 0.788 286 N N -0.728 117.905 118.700 -0.111 0.000 2.635 286 N HA -0.001 4.703 4.740 -0.060 0.000 0.191 286 N C 0.519 176.032 175.510 0.004 0.000 1.155 286 N CA 0.174 53.206 53.050 -0.030 0.000 0.927 286 N CB -0.470 37.983 38.487 -0.056 0.000 0.976 286 N HN 0.155 nan 8.380 nan 0.000 0.448 287 A N -0.121 122.728 122.820 0.049 0.000 2.351 287 A HA 0.255 4.539 4.320 -0.060 0.000 0.257 287 A C 1.214 178.709 177.584 -0.147 0.000 1.087 287 A CA -0.437 51.605 52.037 0.008 0.000 0.798 287 A CB 0.315 19.375 19.000 0.100 0.000 1.033 287 A HN 0.195 nan 8.150 nan 0.000 0.488 288 L N 0.496 121.632 121.223 -0.145 0.000 2.042 288 L HA -0.076 4.228 4.340 -0.060 0.000 0.210 288 L C 1.129 177.784 176.870 -0.358 0.000 1.076 288 L CA 1.382 56.111 54.840 -0.184 0.000 0.749 288 L CB -0.431 41.566 42.059 -0.102 0.000 0.893 288 L HN 0.815 nan 8.230 nan 0.000 0.432 289 N N -2.453 116.032 118.700 -0.358 0.000 3.261 289 N HA 0.249 4.953 4.740 -0.060 0.000 0.248 289 N C -1.488 174.023 175.510 0.001 0.000 1.498 289 N CA -0.388 52.466 53.050 -0.326 0.000 0.884 289 N CB 1.780 40.188 38.487 -0.132 0.000 1.428 289 N HN -0.301 nan 8.380 nan 0.000 0.517 290 T N 0.257 114.929 114.554 0.197 0.000 2.841 290 T HA 0.453 4.767 4.350 -0.060 0.000 0.285 290 T C -1.002 173.785 174.700 0.144 0.000 0.991 290 T CA -0.423 61.847 62.100 0.283 0.000 0.966 290 T CB 1.467 70.597 68.868 0.438 0.000 0.962 290 T HN 0.283 nan 8.240 nan 0.000 0.438 291 V N 5.724 125.708 119.914 0.117 0.000 2.483 291 V HA 0.628 4.712 4.120 -0.060 0.000 0.295 291 V C -0.986 175.148 176.094 0.066 0.000 1.035 291 V CA -0.965 61.381 62.300 0.077 0.000 0.896 291 V CB 0.936 32.809 31.823 0.083 0.000 0.986 291 V HN 0.797 nan 8.190 nan 0.000 0.447 292 L N 7.520 128.748 121.223 0.009 0.000 2.264 292 L HA 0.377 4.681 4.340 -0.060 0.000 0.287 292 L C 0.976 177.802 176.870 -0.075 0.000 1.039 292 L CA -0.362 54.444 54.840 -0.057 0.000 0.829 292 L CB 1.334 43.335 42.059 -0.098 0.000 1.211 292 L HN 0.666 nan 8.230 nan 0.000 0.427 293 L N 2.252 123.417 121.223 -0.096 0.000 2.201 293 L HA -0.064 4.241 4.340 -0.060 0.000 0.212 293 L C 0.819 177.596 176.870 -0.156 0.000 1.105 293 L CA 1.196 55.964 54.840 -0.119 0.000 0.775 293 L CB -0.153 41.805 42.059 -0.167 0.000 0.913 293 L HN 0.707 nan 8.230 nan 0.000 0.440 294 Q N -0.074 119.586 119.800 -0.232 0.000 2.965 294 Q HA 0.173 4.477 4.340 -0.060 0.000 0.288 294 Q C -1.740 174.051 176.000 -0.348 0.000 0.974 294 Q CA -1.384 54.257 55.803 -0.272 0.000 0.849 294 Q CB 1.277 29.790 28.738 -0.374 0.000 1.280 294 Q HN 0.076 nan 8.270 nan 0.000 0.441 295 P HA -0.172 nan 4.420 nan 0.000 0.218 295 P C 0.476 177.607 177.300 -0.283 0.000 1.149 295 P CA 1.048 63.982 63.100 -0.277 0.000 0.817 295 P CB 0.136 31.648 31.700 -0.313 0.000 0.785 296 W N 0.816 122.064 121.300 -0.086 0.000 2.611 296 W HA -0.081 4.541 4.660 -0.062 0.000 0.251 296 W C 2.086 178.606 176.519 0.001 0.000 1.265 296 W CA 0.886 58.231 57.345 0.001 0.000 1.295 296 W CB -0.699 28.816 29.460 0.091 0.000 1.129 296 W HN 0.310 nan 8.180 nan 0.000 0.630 297 H N -2.553 116.589 119.070 0.119 0.000 2.567 297 H HA 0.350 4.874 4.556 -0.053 0.000 0.267 297 H C 0.534 175.892 175.328 0.050 0.000 1.148 297 H CA -0.155 55.928 56.048 0.059 0.000 1.031 297 H CB -0.475 29.280 29.762 -0.011 0.000 1.691 297 H HN 0.193 nan 8.280 nan 0.000 0.588 298 L N 0.955 122.177 121.223 -0.001 0.000 3.202 298 L HA 0.216 4.520 4.340 -0.060 0.000 0.278 298 L C 1.204 178.087 176.870 0.021 0.000 1.268 298 L CA -0.015 54.845 54.840 0.034 0.000 1.034 298 L CB 0.639 42.651 42.059 -0.079 0.000 1.407 298 L HN 0.154 nan 8.230 nan 0.000 0.581 299 E N 0.822 121.034 120.200 0.021 0.000 2.085 299 E HA -0.280 4.034 4.350 -0.060 0.000 0.194 299 E C 1.854 178.472 176.600 0.029 0.000 0.994 299 E CA 1.370 57.769 56.400 -0.002 0.000 0.801 299 E CB 0.170 29.877 29.700 0.012 0.000 0.743 299 E HN 0.317 nan 8.360 nan 0.000 0.453 300 K N 0.199 120.639 120.400 0.065 0.000 2.097 300 K HA -0.105 4.179 4.320 -0.060 0.000 0.205 300 K C 2.067 178.724 176.600 0.095 0.000 1.050 300 K CA 1.543 57.873 56.287 0.072 0.000 0.938 300 K CB 0.077 32.620 32.500 0.071 0.000 0.718 300 K HN 0.012 nan 8.250 nan 0.000 0.442 301 T N 0.878 115.507 114.554 0.126 0.000 2.821 301 T HA -0.125 4.189 4.350 -0.060 0.000 0.267 301 T C 1.636 176.370 174.700 0.057 0.000 1.046 301 T CA 1.200 63.396 62.100 0.160 0.000 1.139 301 T CB -0.047 68.969 68.868 0.246 0.000 0.871 301 T HN 0.287 nan 8.240 nan 0.000 0.454 302 K N 1.259 121.666 120.400 0.012 0.000 1.985 302 K HA -0.112 4.172 4.320 -0.060 0.000 0.210 302 K C 2.292 178.864 176.600 -0.047 0.000 1.047 302 K CA 1.327 57.590 56.287 -0.040 0.000 0.932 302 K CB -0.069 32.395 32.500 -0.059 0.000 0.716 302 K HN 0.180 nan 8.250 nan 0.000 0.439 303 K N -0.324 120.069 120.400 -0.012 0.000 2.074 303 K HA -0.201 4.083 4.320 -0.060 0.000 0.209 303 K C 2.062 178.654 176.600 -0.014 0.000 1.048 303 K CA 1.788 58.072 56.287 -0.006 0.000 0.926 303 K CB -0.278 32.239 32.500 0.028 0.000 0.713 303 K HN 0.159 nan 8.250 nan 0.000 0.444 304 F N 0.963 120.832 119.950 -0.135 0.000 2.163 304 F HA -0.142 4.350 4.527 -0.058 0.000 0.297 304 F C 1.953 177.536 175.800 -0.363 0.000 1.094 304 F CA 0.867 58.747 58.000 -0.199 0.000 1.290 304 F CB -0.188 38.692 39.000 -0.200 0.000 1.017 304 F HN -0.288 nan 8.300 nan 0.000 0.483 305 V N 0.406 119.996 119.914 -0.539 0.000 2.427 305 V HA -0.256 3.828 4.120 -0.060 0.000 0.248 305 V C 2.180 178.039 176.094 -0.391 0.000 1.051 305 V CA 2.219 64.036 62.300 -0.804 0.000 1.048 305 V CB -0.572 30.923 31.823 -0.546 0.000 0.666 305 V HN 0.345 nan 8.190 nan 0.000 0.456 306 E N 0.218 120.287 120.200 -0.218 0.000 2.016 306 E HA -0.094 4.220 4.350 -0.060 0.000 0.190 306 E C 2.355 178.879 176.600 -0.128 0.000 0.985 306 E CA 1.157 57.496 56.400 -0.102 0.000 0.802 306 E CB -0.565 29.098 29.700 -0.062 0.000 0.762 306 E HN 0.597 nan 8.360 nan 0.000 0.448 307 G N 0.405 109.106 108.800 -0.166 0.000 2.440 307 G HA2 -0.249 3.676 3.960 -0.060 0.000 0.218 307 G HA3 -0.249 3.676 3.960 -0.060 0.000 0.218 307 G C 1.551 176.339 174.900 -0.187 0.000 1.154 307 G CA 1.551 46.567 45.100 -0.140 0.000 0.767 307 G HN 0.204 nan 8.290 nan 0.000 0.552 308 T N -1.146 113.180 114.554 -0.381 0.000 3.046 308 T HA 0.040 4.354 4.350 -0.060 0.000 0.242 308 T C 1.831 176.459 174.700 -0.120 0.000 1.018 308 T CA 0.192 62.096 62.100 -0.326 0.000 1.131 308 T CB -0.033 68.425 68.868 -0.683 0.000 0.904 308 T HN 0.363 nan 8.240 nan 0.000 0.459 309 W N 2.038 123.047 121.300 -0.485 0.000 2.678 309 W HA 0.339 4.965 4.660 -0.057 0.000 0.256 309 W C 0.346 176.682 176.519 -0.305 0.000 1.280 309 W CA -0.424 56.657 57.345 -0.441 0.000 1.345 309 W CB -0.349 28.697 29.460 -0.689 0.000 1.118 309 W HN 0.084 nan 8.180 nan 0.000 0.629 310 K N 0.299 120.710 120.400 0.018 0.000 3.239 310 K HA -0.246 4.038 4.320 -0.060 0.000 0.270 310 K C -0.682 176.065 176.600 0.246 0.000 1.049 310 K CA 0.830 57.167 56.287 0.082 0.000 0.769 310 K CB -2.669 29.876 32.500 0.076 0.000 1.305 310 K HN 0.455 nan 8.250 nan 0.000 0.469 311 H N 0.301 119.420 119.070 0.081 0.000 2.469 311 H HA 0.247 4.767 4.556 -0.060 0.000 0.342 311 H C 0.019 175.365 175.328 0.031 0.000 1.115 311 H CA -0.881 55.218 56.048 0.083 0.000 1.204 311 H CB 1.280 31.137 29.762 0.159 0.000 1.492 311 H HN 0.088 nan 8.280 nan 0.000 0.499 312 E N 3.041 123.312 120.200 0.119 0.000 1.924 312 E HA 0.102 4.416 4.350 -0.060 0.000 0.261 312 E C -0.407 176.212 176.600 0.032 0.000 1.088 312 E CA -0.417 56.012 56.400 0.048 0.000 0.909 312 E CB 0.743 30.453 29.700 0.018 0.000 1.112 312 E HN 0.241 nan 8.360 nan 0.000 0.425 313 V N 4.879 124.814 119.914 0.034 0.000 2.475 313 V HA -0.015 4.069 4.120 -0.060 0.000 0.292 313 V C -1.789 174.290 176.094 -0.025 0.000 1.003 313 V CA -0.989 61.318 62.300 0.012 0.000 1.120 313 V CB -0.377 31.443 31.823 -0.005 0.000 0.937 313 V HN 0.484 nan 8.190 nan 0.000 0.476 314 P HA 0.065 nan 4.420 nan 0.000 0.267 314 P C 0.020 177.278 177.300 -0.071 0.000 1.200 314 P CA -0.346 62.724 63.100 -0.051 0.000 0.772 314 P CB 0.401 32.066 31.700 -0.058 0.000 0.855 315 K N 3.496 123.850 120.400 -0.077 0.000 2.480 315 K HA 0.184 4.468 4.320 -0.060 0.000 0.241 315 K C -0.621 175.906 176.600 -0.122 0.000 1.261 315 K CA 0.030 56.255 56.287 -0.103 0.000 1.193 315 K CB -1.121 31.329 32.500 -0.084 0.000 1.598 315 K HN 0.489 nan 8.250 nan 0.000 0.278 316 L N 2.209 123.357 121.223 -0.126 0.000 2.317 316 L HA 0.294 4.599 4.340 -0.060 0.000 0.281 316 L C 0.257 176.996 176.870 -0.218 0.000 1.024 316 L CA -0.853 53.906 54.840 -0.136 0.000 0.810 316 L CB 1.475 43.512 42.059 -0.036 0.000 1.240 316 L HN 0.321 nan 8.230 nan 0.000 0.427 317 N N 1.871 120.335 118.700 -0.394 0.000 2.381 317 N HA 0.292 4.996 4.740 -0.060 0.000 0.254 317 N C -0.077 175.257 175.510 -0.292 0.000 1.264 317 N CA -0.609 52.102 53.050 -0.566 0.000 0.942 317 N CB 0.943 38.497 38.487 -1.555 0.000 1.190 317 N HN 0.490 nan 8.380 nan 0.000 0.495 318 I N 2.235 122.714 120.570 -0.152 0.000 2.752 318 I HA -0.000 4.134 4.170 -0.060 0.000 0.289 318 I C -1.801 174.352 176.117 0.060 0.000 1.197 318 I CA -1.269 60.025 61.300 -0.011 0.000 1.432 318 I CB 0.667 38.723 38.000 0.094 0.000 1.359 318 I HN 0.450 nan 8.210 nan 0.000 0.571 319 P HA 0.091 nan 4.420 nan 0.000 0.241 319 P C -0.879 176.355 177.300 -0.111 0.000 1.760 319 P CA 0.371 63.389 63.100 -0.137 0.000 1.081 319 P CB -0.089 31.258 31.700 -0.588 0.000 1.975 320 M N 1.459 121.101 119.600 0.069 0.000 2.321 320 M HA 0.560 5.004 4.480 -0.060 0.000 0.315 320 M C 0.489 176.697 176.300 -0.153 0.000 1.052 320 M CA 0.187 55.443 55.300 -0.074 0.000 0.936 320 M CB 2.519 35.112 32.600 -0.011 0.000 1.639 320 M HN 0.400 nan 8.290 nan 0.000 0.433 321 G N 1.396 109.976 108.800 -0.366 0.000 2.756 321 G HA2 -0.194 3.730 3.960 -0.060 0.000 0.678 321 G HA3 -0.194 3.730 3.960 -0.060 0.000 0.678 321 G C -0.278 174.561 174.900 -0.101 0.000 1.349 321 G CA -0.362 44.541 45.100 -0.328 0.000 0.847 321 G HN 0.716 nan 8.290 nan 0.000 0.548 322 L N 0.050 121.317 121.223 0.073 0.000 1.961 322 L HA 0.067 4.371 4.340 -0.060 0.000 0.210 322 L C 2.570 179.526 176.870 0.144 0.000 1.072 322 L CA 3.124 58.065 54.840 0.168 0.000 0.749 322 L CB -0.843 41.315 42.059 0.165 0.000 0.889 322 L HN 0.680 nan 8.230 nan 0.000 0.432 323 D N -1.271 119.166 120.400 0.062 0.000 2.123 323 D HA -0.225 4.379 4.640 -0.060 0.000 0.196 323 D C 2.020 178.501 176.300 0.300 0.000 0.992 323 D CA 1.344 55.422 54.000 0.131 0.000 0.833 323 D CB -0.329 40.511 40.800 0.068 0.000 0.954 323 D HN 0.445 nan 8.370 nan 0.000 0.455 324 W N 1.025 122.349 121.300 0.041 0.000 2.518 324 W HA 0.046 4.669 4.660 -0.062 0.000 0.273 324 W C 2.291 178.812 176.519 0.004 0.000 1.247 324 W CA 0.478 57.838 57.345 0.025 0.000 1.288 324 W CB -1.247 28.216 29.460 0.004 0.000 1.107 324 W HN -0.059 nan 8.180 nan 0.000 0.586 325 T N 0.064 114.695 114.554 0.129 0.000 2.857 325 T HA -0.142 4.172 4.350 -0.060 0.000 0.266 325 T C 1.232 175.975 174.700 0.073 0.000 1.048 325 T CA 1.619 63.678 62.100 -0.068 0.000 1.139 325 T CB -0.229 68.335 68.868 -0.507 0.000 0.874 325 T HN -0.023 nan 8.240 nan 0.000 0.455 326 D N 1.487 121.997 120.400 0.183 0.000 2.092 326 D HA -0.093 4.511 4.640 -0.060 0.000 0.193 326 D C 2.182 178.583 176.300 0.169 0.000 0.994 326 D CA 1.154 55.284 54.000 0.216 0.000 0.828 326 D CB -0.298 40.625 40.800 0.205 0.000 0.963 326 D HN 0.487 nan 8.370 nan 0.000 0.450 327 E N -0.190 120.118 120.200 0.180 0.000 2.070 327 E HA -0.188 4.127 4.350 -0.060 0.000 0.197 327 E C 1.964 178.623 176.600 0.098 0.000 1.004 327 E CA 0.632 57.108 56.400 0.127 0.000 0.805 327 E CB -0.261 29.520 29.700 0.135 0.000 0.744 327 E HN 0.213 nan 8.360 nan 0.000 0.451 328 F N 1.037 120.988 119.950 0.001 0.000 2.065 328 F HA -0.254 4.237 4.527 -0.059 0.000 0.298 328 F C 1.930 177.713 175.800 -0.029 0.000 1.112 328 F CA 1.224 59.203 58.000 -0.035 0.000 1.212 328 F CB -0.172 38.790 39.000 -0.063 0.000 0.975 328 F HN -0.022 nan 8.300 nan 0.000 0.476 329 L N -0.072 121.192 121.223 0.069 0.000 2.083 329 L HA -0.204 4.101 4.340 -0.060 0.000 0.209 329 L C 2.375 179.203 176.870 -0.069 0.000 1.083 329 L CA 1.778 56.613 54.840 -0.009 0.000 0.752 329 L CB -0.906 41.227 42.059 0.123 0.000 0.899 329 L HN 0.249 nan 8.230 nan 0.000 0.433 330 M N -1.569 118.014 119.600 -0.028 0.000 2.200 330 M HA -0.170 4.275 4.480 -0.060 0.000 0.265 330 M C 2.168 178.420 176.300 -0.080 0.000 1.066 330 M CA 1.173 56.455 55.300 -0.031 0.000 1.127 330 M CB -0.207 32.397 32.600 0.007 0.000 1.379 330 M HN -0.031 nan 8.290 nan 0.000 0.420 331 K N 0.684 121.009 120.400 -0.124 0.000 2.097 331 K HA -0.058 4.227 4.320 -0.060 0.000 0.205 331 K C 1.550 178.030 176.600 -0.201 0.000 1.050 331 K CA 1.303 57.501 56.287 -0.149 0.000 0.938 331 K CB -0.540 31.861 32.500 -0.164 0.000 0.718 331 K HN 0.120 nan 8.250 nan 0.000 0.442 332 V N 0.351 120.075 119.914 -0.318 0.000 2.343 332 V HA -0.227 3.857 4.120 -0.060 0.000 0.247 332 V C 2.370 178.372 176.094 -0.154 0.000 1.051 332 V CA 2.034 64.156 62.300 -0.297 0.000 1.036 332 V CB -0.663 30.905 31.823 -0.425 0.000 0.654 332 V HN 0.487 nan 8.190 nan 0.000 0.451 333 S N -0.803 114.827 115.700 -0.118 0.000 2.359 333 S HA -0.300 4.134 4.470 -0.060 0.000 0.223 333 S C 2.063 176.630 174.600 -0.055 0.000 1.039 333 S CA 2.283 60.445 58.200 -0.063 0.000 1.042 333 S CB -0.287 62.889 63.200 -0.040 0.000 0.915 333 S HN 0.730 nan 8.310 nan 0.000 0.439 334 E N 0.284 120.447 120.200 -0.061 0.000 2.013 334 E HA -0.177 4.137 4.350 -0.060 0.000 0.202 334 E C 2.094 178.662 176.600 -0.053 0.000 1.018 334 E CA 1.843 58.213 56.400 -0.050 0.000 0.834 334 E CB -0.397 29.272 29.700 -0.053 0.000 0.770 334 E HN 0.631 nan 8.360 nan 0.000 0.459 335 I N 1.001 121.529 120.570 -0.069 0.000 2.194 335 I HA -0.295 3.839 4.170 -0.060 0.000 0.246 335 I C 2.534 178.619 176.117 -0.053 0.000 1.093 335 I CA 1.720 62.981 61.300 -0.066 0.000 1.355 335 I CB -0.274 37.675 38.000 -0.084 0.000 1.046 335 I HN 0.219 nan 8.210 nan 0.000 0.413 336 S N -0.305 115.366 115.700 -0.049 0.000 2.535 336 S HA 0.244 4.678 4.470 -0.060 0.000 0.214 336 S C 1.622 176.208 174.600 -0.023 0.000 0.980 336 S CA 0.297 58.478 58.200 -0.032 0.000 0.907 336 S CB 0.620 63.806 63.200 -0.024 0.000 0.790 336 S HN 0.580 nan 8.310 nan 0.000 0.510 337 G N 1.292 110.077 108.800 -0.026 0.000 2.203 337 G HA2 -0.218 3.707 3.960 -0.060 0.000 0.263 337 G HA3 -0.218 3.707 3.960 -0.060 0.000 0.263 337 G C -0.228 174.665 174.900 -0.011 0.000 1.012 337 G CA 0.160 45.249 45.100 -0.018 0.000 0.749 337 G HN 0.526 nan 8.290 nan 0.000 0.512 338 Q N 0.347 120.140 119.800 -0.012 0.000 2.290 338 Q HA 0.403 4.708 4.340 -0.060 0.000 0.259 338 Q C -2.114 173.884 176.000 -0.003 0.000 0.941 338 Q CA -1.891 53.910 55.803 -0.003 0.000 0.912 338 Q CB 2.270 31.010 28.738 0.003 0.000 1.244 338 Q HN 0.347 nan 8.270 nan 0.000 0.441 339 P HA 0.161 nan 4.420 nan 0.000 0.275 339 P C -0.130 177.178 177.300 0.014 0.000 1.228 339 P CA -0.182 62.922 63.100 0.006 0.000 0.786 339 P CB 0.894 32.599 31.700 0.008 0.000 0.927 340 I N 5.091 125.672 120.570 0.019 0.000 2.494 340 I HA 0.065 4.199 4.170 -0.060 0.000 0.289 340 I C -1.174 174.965 176.117 0.036 0.000 1.106 340 I CA -1.540 59.782 61.300 0.035 0.000 1.369 340 I CB -0.057 37.972 38.000 0.049 0.000 1.410 340 I HN 0.239 nan 8.210 nan 0.000 0.523 341 P HA 0.057 nan 4.420 nan 0.000 0.272 341 P C 0.542 177.860 177.300 0.031 0.000 1.230 341 P CA -0.308 62.811 63.100 0.032 0.000 0.788 341 P CB 1.043 32.763 31.700 0.034 0.000 0.949 342 A N 2.548 125.380 122.820 0.020 0.000 1.958 342 A HA -0.241 4.043 4.320 -0.060 0.000 0.221 342 A C 2.252 179.843 177.584 0.011 0.000 1.178 342 A CA 2.651 54.696 52.037 0.012 0.000 0.642 342 A CB -1.761 17.244 19.000 0.008 0.000 0.816 342 A HN 0.702 nan 8.150 nan 0.000 0.453 343 S N -0.073 115.639 115.700 0.020 0.000 2.383 343 S HA -0.062 4.373 4.470 -0.060 0.000 0.227 343 S C 1.808 176.427 174.600 0.032 0.000 1.026 343 S CA 1.432 59.645 58.200 0.023 0.000 0.981 343 S CB -0.615 62.603 63.200 0.029 0.000 0.818 343 S HN 0.474 nan 8.310 nan 0.000 0.472 344 L N 1.190 122.448 121.223 0.059 0.000 2.179 344 L HA -0.035 4.269 4.340 -0.060 0.000 0.208 344 L C 2.801 179.688 176.870 0.029 0.000 1.096 344 L CA 1.276 56.182 54.840 0.110 0.000 0.779 344 L CB -1.090 41.073 42.059 0.173 0.000 0.922 344 L HN 0.363 nan 8.230 nan 0.000 0.443 345 T N -0.471 114.085 114.554 0.003 0.000 2.746 345 T HA -0.237 4.077 4.350 -0.060 0.000 0.267 345 T C 1.883 176.526 174.700 -0.094 0.000 1.039 345 T CA 1.493 63.565 62.100 -0.047 0.000 1.142 345 T CB -0.072 68.787 68.868 -0.016 0.000 0.866 345 T HN 0.209 nan 8.240 nan 0.000 0.444 346 K N 1.161 121.524 120.400 -0.061 0.000 2.026 346 K HA -0.152 4.132 4.320 -0.060 0.000 0.208 346 K C 2.370 178.908 176.600 -0.104 0.000 1.048 346 K CA 1.642 57.890 56.287 -0.066 0.000 0.929 346 K CB -0.115 32.365 32.500 -0.034 0.000 0.713 346 K HN 0.399 nan 8.250 nan 0.000 0.439 347 E N 0.470 120.609 120.200 -0.100 0.000 2.085 347 E HA -0.273 4.041 4.350 -0.060 0.000 0.194 347 E C 2.198 178.597 176.600 -0.334 0.000 0.994 347 E CA 1.219 57.548 56.400 -0.117 0.000 0.801 347 E CB -0.051 29.654 29.700 0.009 0.000 0.743 347 E HN 0.259 nan 8.360 nan 0.000 0.453 348 R N -0.383 119.719 120.500 -0.663 0.000 2.083 348 R HA -0.133 4.171 4.340 -0.060 0.000 0.237 348 R C 2.362 178.407 176.300 -0.424 0.000 1.137 348 R CA 1.720 57.215 56.100 -1.008 0.000 0.951 348 R CB -0.564 29.220 30.300 -0.859 0.000 0.851 348 R HN 0.275 nan 8.270 nan 0.000 0.434 349 G N 0.131 108.779 108.800 -0.254 0.000 2.448 349 G HA2 -0.187 3.737 3.960 -0.060 0.000 0.218 349 G HA3 -0.187 3.737 3.960 -0.060 0.000 0.218 349 G C 1.342 176.181 174.900 -0.102 0.000 1.135 349 G CA 0.120 45.136 45.100 -0.140 0.000 0.784 349 G HN 0.290 nan 8.290 nan 0.000 0.543 350 R N -0.633 119.803 120.500 -0.106 0.000 2.090 350 R HA 0.079 4.383 4.340 -0.060 0.000 0.228 350 R C 2.373 178.645 176.300 -0.047 0.000 1.110 350 R CA 0.704 56.768 56.100 -0.060 0.000 0.973 350 R CB -0.508 29.764 30.300 -0.047 0.000 0.869 350 R HN 0.387 nan 8.270 nan 0.000 0.440 351 L N 1.060 122.242 121.223 -0.069 0.000 2.017 351 L HA -0.123 4.181 4.340 -0.060 0.000 0.208 351 L C 2.070 178.943 176.870 0.005 0.000 1.073 351 L CA 1.594 56.429 54.840 -0.009 0.000 0.745 351 L CB -0.454 41.613 42.059 0.013 0.000 0.894 351 L HN -0.146 nan 8.230 nan 0.000 0.432 352 V N 0.061 119.954 119.914 -0.034 0.000 2.490 352 V HA -0.302 3.782 4.120 -0.060 0.000 0.250 352 V C 2.322 178.406 176.094 -0.016 0.000 1.061 352 V CA 1.934 64.220 62.300 -0.022 0.000 1.064 352 V CB -0.844 30.951 31.823 -0.047 0.000 0.670 352 V HN 0.595 nan 8.190 nan 0.000 0.461 353 D N -0.453 119.935 120.400 -0.019 0.000 2.144 353 D HA -0.183 4.422 4.640 -0.060 0.000 0.200 353 D C 2.178 178.486 176.300 0.013 0.000 0.978 353 D CA 1.418 55.414 54.000 -0.007 0.000 0.833 353 D CB -0.100 40.693 40.800 -0.012 0.000 0.961 353 D HN 0.368 nan 8.370 nan 0.000 0.470 354 M N -0.676 118.935 119.600 0.019 0.000 2.175 354 M HA -0.105 4.339 4.480 -0.060 0.000 0.264 354 M C 2.259 178.586 176.300 0.046 0.000 1.063 354 M CA 1.076 56.397 55.300 0.035 0.000 1.119 354 M CB -0.189 32.435 32.600 0.040 0.000 1.377 354 M HN 0.148 nan 8.290 nan 0.000 0.415 355 M N -0.145 119.478 119.600 0.037 0.000 2.080 355 M HA -0.193 4.251 4.480 -0.060 0.000 0.260 355 M C 2.433 178.763 176.300 0.051 0.000 1.068 355 M CA 2.358 57.672 55.300 0.024 0.000 1.109 355 M CB -0.846 31.752 32.600 -0.004 0.000 1.342 355 M HN 0.457 nan 8.290 nan 0.000 0.405 356 T N -1.994 112.580 114.554 0.033 0.000 2.746 356 T HA -0.155 4.160 4.350 -0.060 0.000 0.267 356 T C 1.339 176.150 174.700 0.185 0.000 1.039 356 T CA 1.597 63.731 62.100 0.057 0.000 1.142 356 T CB -0.628 68.243 68.868 0.005 0.000 0.866 356 T HN 0.270 nan 8.240 nan 0.000 0.444 357 D N 1.378 121.844 120.400 0.110 0.000 2.178 357 D HA 0.012 4.616 4.640 -0.060 0.000 0.201 357 D C 2.006 178.370 176.300 0.108 0.000 0.980 357 D CA 1.078 55.138 54.000 0.099 0.000 0.842 357 D CB -0.224 40.615 40.800 0.065 0.000 0.948 357 D HN 0.454 nan 8.370 nan 0.000 0.472 358 S N -0.367 115.403 115.700 0.117 0.000 2.523 358 S HA -0.045 4.389 4.470 -0.060 0.000 0.217 358 S C 1.600 176.262 174.600 0.105 0.000 0.996 358 S CA -0.443 57.830 58.200 0.122 0.000 0.921 358 S CB 0.033 63.289 63.200 0.094 0.000 0.829 358 S HN 0.463 nan 8.310 nan 0.000 0.495 359 H N 1.941 121.021 119.070 0.017 0.000 2.460 359 H HA -0.101 4.419 4.556 -0.060 0.000 0.297 359 H C 1.862 177.186 175.328 -0.006 0.000 1.103 359 H CA 1.836 57.882 56.048 -0.004 0.000 1.292 359 H CB -0.960 28.786 29.762 -0.027 0.000 1.376 359 H HN 0.483 nan 8.280 nan 0.000 0.531 360 T N -2.915 111.291 114.554 -0.580 0.000 2.942 360 T HA -0.116 4.199 4.350 -0.060 0.000 0.265 360 T C 1.813 176.290 174.700 -0.372 0.000 1.062 360 T CA 0.705 62.459 62.100 -0.578 0.000 1.139 360 T CB -0.714 67.700 68.868 -0.757 0.000 0.883 360 T HN 0.512 nan 8.240 nan 0.000 0.468 361 W N 0.804 122.055 121.300 -0.082 0.000 2.658 361 W HA 0.443 5.067 4.660 -0.060 0.000 0.263 361 W C 1.983 178.509 176.519 0.013 0.000 1.274 361 W CA -0.480 56.850 57.345 -0.025 0.000 1.343 361 W CB -0.043 29.398 29.460 -0.031 0.000 1.106 361 W HN 0.178 nan 8.180 nan 0.000 0.615 362 L N -0.804 120.536 121.223 0.195 0.000 2.270 362 L HA -0.036 4.268 4.340 -0.060 0.000 0.210 362 L C 1.392 178.328 176.870 0.111 0.000 1.104 362 L CA 0.378 55.301 54.840 0.138 0.000 0.804 362 L CB -0.851 41.240 42.059 0.053 0.000 0.937 362 L HN -0.030 nan 8.230 nan 0.000 0.450 363 H N 1.388 120.468 119.070 0.017 0.000 3.187 363 H HA -0.019 4.501 4.556 -0.059 0.000 0.286 363 H C 1.017 176.382 175.328 0.061 0.000 0.944 363 H CA 1.145 57.204 56.048 0.018 0.000 1.429 363 H CB 0.474 30.251 29.762 0.026 0.000 1.483 363 H HN 0.387 nan 8.280 nan 0.000 0.555 364 G N 4.867 113.523 108.800 -0.240 0.000 2.143 364 G HA2 -0.242 3.682 3.960 -0.060 0.000 0.248 364 G HA3 -0.242 3.682 3.960 -0.060 0.000 0.248 364 G C 0.173 175.068 174.900 -0.009 0.000 0.991 364 G CA -0.002 45.045 45.100 -0.087 0.000 0.689 364 G HN 0.525 nan 8.290 nan 0.000 0.522 365 K N 0.463 120.868 120.400 0.009 0.000 2.368 365 K HA 0.316 4.600 4.320 -0.060 0.000 0.282 365 K C 0.842 177.309 176.600 -0.222 0.000 1.035 365 K CA -0.106 56.130 56.287 -0.084 0.000 0.973 365 K CB 0.693 33.170 32.500 -0.038 0.000 0.957 365 K HN 0.411 nan 8.250 nan 0.000 0.474 366 R N 2.371 122.666 120.500 -0.342 0.000 2.265 366 R HA 0.356 4.661 4.340 -0.060 0.000 0.319 366 R C -0.576 175.452 176.300 -0.454 0.000 1.006 366 R CA -0.349 55.593 56.100 -0.263 0.000 0.880 366 R CB 0.556 30.756 30.300 -0.166 0.000 1.077 366 R HN 0.329 nan 8.270 nan 0.000 0.454 367 F N 0.958 120.930 119.950 0.035 0.000 2.532 367 F HA 0.577 5.068 4.527 -0.061 0.000 0.321 367 F C 0.219 176.067 175.800 0.079 0.000 1.089 367 F CA -0.897 57.152 58.000 0.082 0.000 0.926 367 F CB 2.029 41.076 39.000 0.078 0.000 1.168 367 F HN 0.460 nan 8.300 nan 0.000 0.459 368 A N 4.678 127.709 122.820 0.351 0.000 2.317 368 A HA 0.937 5.221 4.320 -0.060 0.000 0.327 368 A C -1.239 176.609 177.584 0.441 0.000 1.178 368 A CA -0.563 51.714 52.037 0.400 0.000 0.817 368 A CB 1.050 20.324 19.000 0.457 0.000 1.189 368 A HN 0.732 nan 8.150 nan 0.000 0.489 369 L N -0.957 120.540 121.223 0.457 0.000 2.540 369 L HA 0.968 5.273 4.340 -0.060 0.000 0.256 369 L C -1.289 175.928 176.870 0.579 0.000 1.001 369 L CA -0.696 54.380 54.840 0.393 0.000 0.843 369 L CB 0.631 42.803 42.059 0.189 0.000 1.436 369 L HN 1.151 nan 8.230 nan 0.000 0.410 370 W N 0.110 121.581 121.300 0.285 0.000 3.018 370 W HA 0.926 5.550 4.660 -0.059 0.000 0.352 370 W C -0.286 176.469 176.519 0.393 0.000 1.230 370 W CA -0.199 57.322 57.345 0.293 0.000 1.162 370 W CB 0.975 30.576 29.460 0.235 0.000 1.483 370 W HN 1.125 nan 8.180 nan 0.000 0.584 371 G N 0.216 109.383 108.800 0.613 0.000 2.339 371 G HA2 0.204 4.129 3.960 -0.060 0.000 0.275 371 G HA3 0.204 4.129 3.960 -0.060 0.000 0.275 371 G C -1.779 173.342 174.900 0.369 0.000 1.323 371 G CA -0.884 44.514 45.100 0.497 0.000 0.927 371 G HN 0.583 nan 8.290 nan 0.000 0.486 372 D N 1.508 122.098 120.400 0.317 0.000 2.339 372 D HA 0.400 5.004 4.640 -0.060 0.000 0.245 372 D C -0.866 175.492 176.300 0.096 0.000 1.115 372 D CA -1.308 52.779 54.000 0.144 0.000 0.917 372 D CB 1.511 42.377 40.800 0.110 0.000 1.192 372 D HN 0.069 nan 8.370 nan 0.000 0.428 373 P HA -0.180 nan 4.420 nan 0.000 0.216 373 P C 0.309 177.681 177.300 0.120 0.000 1.153 373 P CA 1.472 64.263 63.100 -0.515 0.000 0.858 373 P CB 0.372 31.499 31.700 -0.955 0.000 0.789 374 D N -1.172 119.375 120.400 0.245 0.000 2.123 374 D HA -0.112 4.493 4.640 -0.060 0.000 0.200 374 D C 1.769 178.270 176.300 0.334 0.000 0.976 374 D CA 0.631 54.837 54.000 0.344 0.000 0.831 374 D CB -0.841 40.109 40.800 0.250 0.000 0.974 374 D HN 0.073 nan 8.370 nan 0.000 0.469 375 F N 1.248 121.313 119.950 0.192 0.000 2.095 375 F HA -0.226 4.265 4.527 -0.060 0.000 0.298 375 F C 1.955 177.874 175.800 0.197 0.000 1.104 375 F CA 1.129 59.230 58.000 0.169 0.000 1.232 375 F CB -0.473 38.620 39.000 0.154 0.000 0.987 375 F HN -0.172 nan 8.300 nan 0.000 0.475 376 V N 2.259 122.230 119.914 0.094 0.000 2.295 376 V HA -0.373 3.712 4.120 -0.060 0.000 0.246 376 V C 2.637 178.804 176.094 0.122 0.000 1.049 376 V CA 2.324 64.657 62.300 0.055 0.000 1.024 376 V CB -0.838 31.206 31.823 0.368 0.000 0.648 376 V HN 0.633 nan 8.190 nan 0.000 0.447 377 M N 0.370 120.173 119.600 0.339 0.000 2.213 377 M HA 0.004 4.448 4.480 -0.060 0.000 0.263 377 M C 2.020 178.471 176.300 0.253 0.000 1.062 377 M CA 2.431 57.909 55.300 0.296 0.000 1.105 377 M CB -1.084 31.749 32.600 0.389 0.000 1.385 377 M HN 0.206 nan 8.290 nan 0.000 0.417 378 G N 1.284 110.237 108.800 0.256 0.000 2.408 378 G HA2 -0.135 3.790 3.960 -0.060 0.000 0.217 378 G HA3 -0.135 3.790 3.960 -0.060 0.000 0.217 378 G C 1.406 176.219 174.900 -0.146 0.000 1.150 378 G CA 0.766 45.929 45.100 0.106 0.000 0.776 378 G HN 0.434 nan 8.290 nan 0.000 0.542 379 L N 0.744 121.828 121.223 -0.231 0.000 2.109 379 L HA 0.102 4.407 4.340 -0.060 0.000 0.207 379 L C 2.824 179.590 176.870 -0.175 0.000 1.086 379 L CA 1.151 55.832 54.840 -0.265 0.000 0.760 379 L CB -0.361 41.393 42.059 -0.508 0.000 0.910 379 L HN 0.062 nan 8.230 nan 0.000 0.437 380 V N -0.130 119.705 119.914 -0.132 0.000 2.261 380 V HA -0.300 3.785 4.120 -0.060 0.000 0.246 380 V C 2.691 178.693 176.094 -0.154 0.000 1.047 380 V CA 2.028 64.269 62.300 -0.098 0.000 1.015 380 V CB -0.604 31.197 31.823 -0.037 0.000 0.642 380 V HN 0.460 nan 8.190 nan 0.000 0.446 381 K N 0.058 120.308 120.400 -0.251 0.000 2.020 381 K HA -0.231 4.053 4.320 -0.060 0.000 0.212 381 K C 1.939 178.373 176.600 -0.277 0.000 1.050 381 K CA 1.972 58.012 56.287 -0.412 0.000 0.929 381 K CB -0.769 31.100 32.500 -1.051 0.000 0.714 381 K HN 0.322 nan 8.250 nan 0.000 0.443 382 F N 0.894 120.609 119.950 -0.392 0.000 2.134 382 F HA -0.053 4.438 4.527 -0.060 0.000 0.299 382 F C 1.669 177.312 175.800 -0.261 0.000 1.097 382 F CA 1.258 59.075 58.000 -0.305 0.000 1.264 382 F CB -0.352 38.486 39.000 -0.270 0.000 1.001 382 F HN 0.003 nan 8.300 nan 0.000 0.479 383 L N -0.557 120.494 121.223 -0.288 0.000 2.083 383 L HA -0.258 4.046 4.340 -0.060 0.000 0.209 383 L C 2.450 179.129 176.870 -0.318 0.000 1.083 383 L CA 1.124 55.747 54.840 -0.361 0.000 0.752 383 L CB -0.751 41.150 42.059 -0.265 0.000 0.899 383 L HN 0.191 nan 8.230 nan 0.000 0.433 384 L N -0.662 120.419 121.223 -0.236 0.000 2.093 384 L HA -0.182 4.122 4.340 -0.060 0.000 0.208 384 L C 2.446 179.146 176.870 -0.283 0.000 1.085 384 L CA 1.187 55.910 54.840 -0.196 0.000 0.755 384 L CB -0.503 41.501 42.059 -0.092 0.000 0.904 384 L HN 0.266 nan 8.230 nan 0.000 0.435 385 E N 0.285 120.314 120.200 -0.284 0.000 2.153 385 E HA -0.177 4.137 4.350 -0.060 0.000 0.194 385 E C 2.107 178.492 176.600 -0.360 0.000 0.988 385 E CA 0.907 57.148 56.400 -0.265 0.000 0.811 385 E CB -0.061 29.525 29.700 -0.189 0.000 0.746 385 E HN 0.496 nan 8.360 nan 0.000 0.466 386 L N -0.363 120.555 121.223 -0.507 0.000 2.599 386 L HA 0.108 4.412 4.340 -0.060 0.000 0.230 386 L C 1.244 177.869 176.870 -0.407 0.000 1.141 386 L CA 0.365 54.928 54.840 -0.462 0.000 0.877 386 L CB -0.142 41.572 42.059 -0.575 0.000 1.009 386 L HN 0.285 nan 8.230 nan 0.000 0.447 387 G N -0.343 108.078 108.800 -0.631 0.000 2.149 387 G HA2 -0.239 3.685 3.960 -0.060 0.000 0.235 387 G HA3 -0.239 3.685 3.960 -0.060 0.000 0.235 387 G C 0.104 174.470 174.900 -0.890 0.000 1.018 387 G CA 0.023 44.436 45.100 -1.145 0.000 0.728 387 G HN 0.347 nan 8.290 nan 0.000 0.508 388 C N -0.290 118.727 119.300 -0.471 0.000 2.407 388 C HA 0.750 5.174 4.460 -0.060 0.000 0.366 388 C C 0.484 175.493 174.990 0.032 0.000 1.213 388 C CA -0.791 58.172 59.018 -0.093 0.000 2.011 388 C CB 1.628 29.444 27.740 0.126 0.000 2.306 388 C HN 0.522 nan 8.230 nan 0.000 0.527 389 E N 2.103 122.399 120.200 0.160 0.000 2.102 389 E HA 0.204 4.519 4.350 -0.060 0.000 0.263 389 E C -2.398 174.307 176.600 0.175 0.000 0.894 389 E CA -1.390 55.099 56.400 0.149 0.000 0.746 389 E CB 1.182 30.939 29.700 0.095 0.000 1.129 389 E HN 0.420 nan 8.360 nan 0.000 0.416 390 P HA 0.009 nan 4.420 nan 0.000 0.241 390 P C 0.850 178.216 177.300 0.109 0.000 1.760 390 P CA 0.073 63.260 63.100 0.145 0.000 1.081 390 P CB 0.290 32.037 31.700 0.078 0.000 1.975 391 V N 1.131 121.075 119.914 0.050 0.000 2.407 391 V HA -0.137 3.947 4.120 -0.060 0.000 0.248 391 V C 0.954 177.064 176.094 0.027 0.000 1.055 391 V CA 1.689 63.953 62.300 -0.061 0.000 1.049 391 V CB -1.036 30.636 31.823 -0.252 0.000 0.662 391 V HN 0.521 nan 8.190 nan 0.000 0.455 392 H N -0.664 118.547 119.070 0.236 0.000 2.800 392 H HA 0.541 5.062 4.556 -0.059 0.000 0.322 392 H C -0.647 174.885 175.328 0.340 0.000 0.979 392 H CA -0.866 55.373 56.048 0.320 0.000 1.277 392 H CB 1.021 30.924 29.762 0.235 0.000 1.484 392 H HN 0.197 nan 8.280 nan 0.000 0.512 393 I N 4.561 125.432 120.570 0.501 0.000 2.354 393 I HA 0.212 4.347 4.170 -0.060 0.000 0.286 393 I C -0.415 176.018 176.117 0.528 0.000 1.007 393 I CA -0.441 61.112 61.300 0.421 0.000 1.167 393 I CB 1.655 39.823 38.000 0.281 0.000 1.320 393 I HN 0.214 nan 8.210 nan 0.000 0.458 394 L N 7.222 128.737 121.223 0.488 0.000 2.341 394 L HA 0.659 4.964 4.340 -0.060 0.000 0.278 394 L C -1.118 175.986 176.870 0.391 0.000 1.005 394 L CA -0.169 54.928 54.840 0.428 0.000 0.818 394 L CB 1.772 44.001 42.059 0.283 0.000 1.259 394 L HN 0.758 nan 8.230 nan 0.000 0.418 395 C N 3.628 123.107 119.300 0.298 0.000 2.789 395 C HA 0.306 4.730 4.460 -0.060 0.000 0.324 395 C C 1.243 176.305 174.990 0.121 0.000 1.042 395 C CA -0.500 58.604 59.018 0.144 0.000 1.396 395 C CB -0.237 27.396 27.740 -0.178 0.000 1.870 395 C HN 1.109 nan 8.230 nan 0.000 0.470 396 H N 3.610 122.719 119.070 0.066 0.000 2.353 396 H HA -0.118 4.444 4.556 0.011 0.000 0.298 396 H C 1.673 177.005 175.328 0.006 0.000 1.103 396 H CA 2.319 58.393 56.048 0.043 0.000 1.293 396 H CB 0.496 30.281 29.762 0.038 0.000 1.372 396 H HN 0.812 nan 8.280 nan 0.000 0.501 397 N N 0.387 119.158 118.700 0.118 0.000 2.276 397 N HA 0.076 4.780 4.740 -0.060 0.000 0.212 397 N C 0.411 175.857 175.510 -0.107 0.000 1.127 397 N CA 0.421 53.469 53.050 -0.004 0.000 0.834 397 N CB 0.099 38.544 38.487 -0.070 0.000 1.014 397 N HN 0.210 nan 8.380 nan 0.000 0.491 398 G N 0.747 109.441 108.800 -0.177 0.000 2.537 398 G HA2 0.337 4.261 3.960 -0.060 0.000 0.273 398 G HA3 0.337 4.261 3.960 -0.060 0.000 0.273 398 G C -0.109 174.763 174.900 -0.047 0.000 1.189 398 G CA -0.495 44.393 45.100 -0.353 0.000 0.881 398 G HN 0.520 nan 8.290 nan 0.000 0.535 399 N N -1.390 117.332 118.700 0.036 0.000 2.457 399 N HA 0.268 4.973 4.740 -0.060 0.000 0.290 399 N C 0.730 176.351 175.510 0.185 0.000 1.232 399 N CA -1.003 52.125 53.050 0.129 0.000 0.852 399 N CB 1.748 40.328 38.487 0.155 0.000 1.313 399 N HN 0.362 nan 8.380 nan 0.000 0.522 400 K N -0.068 120.422 120.400 0.150 0.000 2.074 400 K HA -0.124 4.160 4.320 -0.060 0.000 0.209 400 K C 1.475 178.144 176.600 0.115 0.000 1.048 400 K CA 1.613 57.974 56.287 0.123 0.000 0.926 400 K CB -0.117 32.444 32.500 0.101 0.000 0.713 400 K HN 0.498 nan 8.250 nan 0.000 0.444 401 R N -0.808 119.793 120.500 0.168 0.000 2.115 401 R HA -0.136 4.168 4.340 -0.060 0.000 0.226 401 R C 2.058 178.389 176.300 0.052 0.000 1.100 401 R CA 1.285 57.507 56.100 0.203 0.000 0.980 401 R CB -0.338 30.197 30.300 0.392 0.000 0.875 401 R HN 0.371 nan 8.270 nan 0.000 0.445 402 W N 2.930 123.967 121.300 -0.438 0.000 2.379 402 W HA -0.146 4.488 4.660 -0.044 0.000 0.307 402 W C 2.178 178.427 176.519 -0.450 0.000 1.200 402 W CA 1.257 57.986 57.345 -1.025 0.000 1.297 402 W CB -0.082 28.766 29.460 -1.019 0.000 1.140 402 W HN -0.121 nan 8.180 nan 0.000 0.507 403 K N 0.828 121.151 120.400 -0.128 0.000 2.074 403 K HA -0.293 3.991 4.320 -0.060 0.000 0.209 403 K C 2.216 178.643 176.600 -0.288 0.000 1.048 403 K CA 2.050 58.198 56.287 -0.232 0.000 0.926 403 K CB -0.408 32.112 32.500 0.034 0.000 0.713 403 K HN 0.130 nan 8.250 nan 0.000 0.444 404 K N -0.164 120.137 120.400 -0.164 0.000 2.026 404 K HA -0.116 4.168 4.320 -0.060 0.000 0.208 404 K C 2.021 178.533 176.600 -0.147 0.000 1.048 404 K CA 1.227 57.449 56.287 -0.108 0.000 0.929 404 K CB -0.182 32.307 32.500 -0.018 0.000 0.713 404 K HN 0.252 nan 8.250 nan 0.000 0.439 405 A N 0.442 123.150 122.820 -0.187 0.000 1.940 405 A HA -0.125 4.159 4.320 -0.060 0.000 0.219 405 A C 2.182 179.621 177.584 -0.242 0.000 1.176 405 A CA 1.637 53.587 52.037 -0.144 0.000 0.631 405 A CB -0.503 18.465 19.000 -0.053 0.000 0.814 405 A HN 0.176 nan 8.150 nan 0.000 0.446 406 V N 0.331 119.946 119.914 -0.499 0.000 2.407 406 V HA -0.168 3.916 4.120 -0.060 0.000 0.245 406 V C 2.022 177.963 176.094 -0.255 0.000 1.041 406 V CA 1.952 63.983 62.300 -0.449 0.000 1.040 406 V CB -0.709 30.613 31.823 -0.835 0.000 0.671 406 V HN 0.483 nan 8.190 nan 0.000 0.455 407 D N 0.694 120.953 120.400 -0.235 0.000 2.178 407 D HA -0.134 4.470 4.640 -0.060 0.000 0.201 407 D C 2.219 178.467 176.300 -0.088 0.000 0.980 407 D CA 1.565 55.480 54.000 -0.141 0.000 0.842 407 D CB -0.144 40.582 40.800 -0.123 0.000 0.948 407 D HN 0.446 nan 8.370 nan 0.000 0.472 408 A N 0.960 123.733 122.820 -0.078 0.000 1.877 408 A HA -0.153 4.131 4.320 -0.060 0.000 0.216 408 A C 2.377 179.955 177.584 -0.010 0.000 1.186 408 A CA 0.911 52.929 52.037 -0.031 0.000 0.620 408 A CB -0.731 18.262 19.000 -0.011 0.000 0.822 408 A HN 0.184 nan 8.150 nan 0.000 0.443 409 I N -0.335 120.231 120.570 -0.006 0.000 2.286 409 I HA -0.269 3.865 4.170 -0.060 0.000 0.248 409 I C 2.344 178.461 176.117 0.000 0.000 1.115 409 I CA 1.106 62.423 61.300 0.029 0.000 1.392 409 I CB -0.301 37.735 38.000 0.061 0.000 1.065 409 I HN 0.302 nan 8.210 nan 0.000 0.418 410 L N 0.322 121.528 121.223 -0.028 0.000 2.056 410 L HA -0.155 4.150 4.340 -0.060 0.000 0.207 410 L C 2.839 179.699 176.870 -0.017 0.000 1.078 410 L CA 1.235 56.061 54.840 -0.024 0.000 0.749 410 L CB -0.746 41.288 42.059 -0.042 0.000 0.901 410 L HN 0.211 nan 8.230 nan 0.000 0.433 411 A N 0.206 123.013 122.820 -0.022 0.000 1.972 411 A HA -0.122 4.162 4.320 -0.060 0.000 0.219 411 A C 2.284 179.863 177.584 -0.008 0.000 1.169 411 A CA 1.533 53.558 52.037 -0.019 0.000 0.635 411 A CB -0.620 18.368 19.000 -0.020 0.000 0.810 411 A HN 0.387 nan 8.150 nan 0.000 0.446 412 A N -1.151 121.671 122.820 0.004 0.000 2.258 412 A HA 0.411 4.696 4.320 -0.060 0.000 0.206 412 A C 0.899 178.494 177.584 0.018 0.000 1.222 412 A CA 0.940 52.986 52.037 0.015 0.000 0.822 412 A CB -0.477 18.541 19.000 0.030 0.000 0.804 412 A HN 0.539 nan 8.150 nan 0.000 0.483 413 S N -1.621 114.087 115.700 0.014 0.000 2.536 413 S HA 0.536 4.971 4.470 -0.060 0.000 0.271 413 S C -2.529 172.062 174.600 -0.014 0.000 1.134 413 S CA -1.027 57.194 58.200 0.035 0.000 0.897 413 S CB 1.573 64.821 63.200 0.081 0.000 1.094 413 S HN -0.038 nan 8.310 nan 0.000 0.473 414 P HA -0.046 nan 4.420 nan 0.000 0.218 414 P C 0.295 177.393 177.300 -0.336 0.000 1.148 414 P CA 1.195 64.148 63.100 -0.244 0.000 0.822 414 P CB -0.051 31.431 31.700 -0.364 0.000 0.784 415 Y N -1.398 118.874 120.300 -0.046 0.000 2.546 415 Y HA 0.165 4.679 4.550 -0.060 0.000 0.287 415 Y C 2.422 178.294 175.900 -0.047 0.000 1.158 415 Y CA 0.837 58.901 58.100 -0.059 0.000 1.307 415 Y CB -0.901 37.511 38.460 -0.080 0.000 1.036 415 Y HN -0.042 nan 8.280 nan 0.000 0.532 416 G N -0.424 108.402 108.800 0.044 0.000 2.777 416 G HA2 -0.084 3.841 3.960 -0.060 0.000 0.211 416 G HA3 -0.084 3.841 3.960 -0.060 0.000 0.211 416 G C 1.528 176.421 174.900 -0.011 0.000 1.149 416 G CA -0.079 45.031 45.100 0.017 0.000 0.785 416 G HN 0.269 nan 8.290 nan 0.000 0.536 417 K N 0.382 120.761 120.400 -0.036 0.000 2.281 417 K HA -0.052 4.233 4.320 -0.060 0.000 0.203 417 K C 1.469 178.051 176.600 -0.029 0.000 1.046 417 K CA 0.758 57.020 56.287 -0.043 0.000 0.938 417 K CB -0.037 32.423 32.500 -0.067 0.000 0.737 417 K HN 0.255 nan 8.250 nan 0.000 0.458 418 N N -0.036 118.654 118.700 -0.018 0.000 2.203 418 N HA 0.082 4.787 4.740 -0.060 0.000 0.207 418 N C -0.705 174.810 175.510 0.007 0.000 1.130 418 N CA -0.193 52.852 53.050 -0.008 0.000 0.861 418 N CB 0.740 39.219 38.487 -0.013 0.000 1.005 418 N HN 0.048 nan 8.380 nan 0.000 0.507 419 A N 0.539 123.365 122.820 0.010 0.000 2.310 419 A HA 0.586 4.870 4.320 -0.060 0.000 0.299 419 A C -0.147 177.446 177.584 0.015 0.000 1.147 419 A CA 0.087 52.144 52.037 0.032 0.000 0.818 419 A CB 0.847 19.864 19.000 0.027 0.000 1.096 419 A HN 0.029 nan 8.150 nan 0.000 0.495 420 T N 1.236 115.819 114.554 0.050 0.000 2.886 420 T HA 0.502 4.816 4.350 -0.060 0.000 0.292 420 T C -0.608 173.996 174.700 -0.161 0.000 1.012 420 T CA -0.408 61.620 62.100 -0.121 0.000 0.982 420 T CB 1.506 70.242 68.868 -0.221 0.000 1.018 420 T HN 0.441 nan 8.240 nan 0.000 0.451 421 V N 3.317 123.079 119.914 -0.253 0.000 2.439 421 V HA 0.462 4.546 4.120 -0.060 0.000 0.282 421 V C -1.202 174.743 176.094 -0.248 0.000 1.039 421 V CA -0.641 61.598 62.300 -0.101 0.000 0.913 421 V CB 0.564 32.321 31.823 -0.110 0.000 0.983 421 V HN 0.811 nan 8.190 nan 0.000 0.460 422 Y N 4.944 125.356 120.300 0.187 0.000 2.331 422 Y HA 0.678 5.191 4.550 -0.061 0.000 0.334 422 Y C 0.262 176.268 175.900 0.175 0.000 0.960 422 Y CA -0.796 57.396 58.100 0.154 0.000 1.130 422 Y CB 1.574 40.117 38.460 0.138 0.000 1.164 422 Y HN 0.591 nan 8.280 nan 0.000 0.458 423 I N -1.203 119.526 120.570 0.266 0.000 2.750 423 I HA 0.875 5.009 4.170 -0.060 0.000 0.308 423 I C 0.989 177.180 176.117 0.123 0.000 1.016 423 I CA -0.912 60.509 61.300 0.202 0.000 1.098 423 I CB 1.981 40.100 38.000 0.199 0.000 1.279 423 I HN 0.734 nan 8.210 nan 0.000 0.454 424 G N 2.399 111.259 108.800 0.099 0.000 2.196 424 G HA2 -0.221 3.703 3.960 -0.060 0.000 0.268 424 G HA3 -0.221 3.703 3.960 -0.060 0.000 0.268 424 G C 0.280 175.082 174.900 -0.163 0.000 0.975 424 G CA 0.261 45.397 45.100 0.061 0.000 0.648 424 G HN 0.655 nan 8.290 nan 0.000 0.538 425 K N 0.881 121.154 120.400 -0.213 0.000 2.132 425 K HA 0.633 4.918 4.320 -0.060 0.000 0.241 425 K C 0.221 176.557 176.600 -0.440 0.000 1.000 425 K CA 0.115 56.229 56.287 -0.288 0.000 0.911 425 K CB 1.428 33.770 32.500 -0.264 0.000 1.093 425 K HN 0.482 nan 8.250 nan 0.000 0.460 426 D N -1.812 118.469 120.400 -0.198 0.000 2.781 426 D HA 0.212 4.816 4.640 -0.060 0.000 0.295 426 D C 0.949 177.146 176.300 -0.171 0.000 1.143 426 D CA -0.737 53.124 54.000 -0.231 0.000 1.076 426 D CB 0.194 40.887 40.800 -0.179 0.000 1.444 426 D HN 0.233 nan 8.370 nan 0.000 0.567 427 L N -0.824 120.288 121.223 -0.184 0.000 2.291 427 L HA 0.058 4.363 4.340 -0.060 0.000 0.214 427 L C 1.796 178.607 176.870 -0.098 0.000 1.120 427 L CA 0.434 55.124 54.840 -0.250 0.000 0.799 427 L CB -0.193 41.680 42.059 -0.309 0.000 0.925 427 L HN 0.455 nan 8.230 nan 0.000 0.446 428 W N 0.734 121.888 121.300 -0.244 0.000 2.467 428 W HA -0.130 4.493 4.660 -0.062 0.000 0.275 428 W C 2.173 178.559 176.519 -0.221 0.000 1.239 428 W CA 1.133 58.355 57.345 -0.205 0.000 1.266 428 W CB -0.037 29.279 29.460 -0.240 0.000 1.112 428 W HN 0.320 nan 8.180 nan 0.000 0.576 429 H N -0.278 118.654 119.070 -0.230 0.000 2.299 429 H HA -0.216 4.301 4.556 -0.064 0.000 0.302 429 H C 2.151 177.301 175.328 -0.296 0.000 1.078 429 H CA 1.832 57.590 56.048 -0.484 0.000 1.323 429 H CB -0.431 28.877 29.762 -0.757 0.000 1.381 429 H HN -0.010 nan 8.280 nan 0.000 0.498 430 L N 1.156 122.280 121.223 -0.166 0.000 2.127 430 L HA -0.168 4.137 4.340 -0.060 0.000 0.211 430 L C 2.381 179.134 176.870 -0.194 0.000 1.089 430 L CA 1.425 56.147 54.840 -0.197 0.000 0.757 430 L CB -0.483 41.445 42.059 -0.218 0.000 0.899 430 L HN 0.119 nan 8.230 nan 0.000 0.434 431 R N -1.194 119.159 120.500 -0.245 0.000 2.091 431 R HA -0.176 4.129 4.340 -0.060 0.000 0.238 431 R C 2.299 178.502 176.300 -0.162 0.000 1.136 431 R CA 1.760 57.689 56.100 -0.285 0.000 0.959 431 R CB -0.263 29.723 30.300 -0.524 0.000 0.856 431 R HN 0.424 nan 8.270 nan 0.000 0.437 432 S N 0.964 116.578 115.700 -0.142 0.000 2.351 432 S HA -0.143 4.291 4.470 -0.060 0.000 0.220 432 S C 1.913 176.511 174.600 -0.004 0.000 1.035 432 S CA 1.380 59.582 58.200 0.002 0.000 1.031 432 S CB -0.273 62.989 63.200 0.104 0.000 0.928 432 S HN 0.291 nan 8.310 nan 0.000 0.433 433 L N 1.561 122.723 121.223 -0.101 0.000 2.127 433 L HA -0.099 4.205 4.340 -0.060 0.000 0.211 433 L C 2.292 179.053 176.870 -0.181 0.000 1.089 433 L CA 1.064 55.728 54.840 -0.294 0.000 0.757 433 L CB -0.824 40.826 42.059 -0.682 0.000 0.899 433 L HN 0.349 nan 8.230 nan 0.000 0.434 434 V N -5.910 113.943 119.914 -0.101 0.000 3.541 434 V HA -0.028 4.056 4.120 -0.060 0.000 0.267 434 V C 1.973 178.019 176.094 -0.079 0.000 1.213 434 V CA 0.666 62.956 62.300 -0.017 0.000 1.149 434 V CB -0.574 31.206 31.823 -0.070 0.000 0.822 434 V HN 0.121 nan 8.190 nan 0.000 0.462 435 F N 2.605 122.517 119.950 -0.064 0.000 2.262 435 F HA 0.073 4.563 4.527 -0.061 0.000 0.292 435 F C 2.772 178.521 175.800 -0.086 0.000 1.081 435 F CA 1.803 59.740 58.000 -0.105 0.000 1.355 435 F CB -0.673 38.200 39.000 -0.212 0.000 1.069 435 F HN 0.325 nan 8.300 nan 0.000 0.506 436 T N -3.639 110.987 114.554 0.121 0.000 3.043 436 T HA -0.013 4.302 4.350 -0.060 0.000 0.263 436 T C 0.397 175.142 174.700 0.074 0.000 1.094 436 T CA 0.900 63.031 62.100 0.052 0.000 1.127 436 T CB -0.035 68.833 68.868 0.000 0.000 0.905 436 T HN 0.021 nan 8.240 nan 0.000 0.490 437 D N 0.833 121.308 120.400 0.125 0.000 2.621 437 D HA 0.211 4.816 4.640 -0.060 0.000 0.274 437 D C -0.778 175.647 176.300 0.209 0.000 1.215 437 D CA -0.502 53.599 54.000 0.169 0.000 0.810 437 D CB 0.486 41.436 40.800 0.250 0.000 1.248 437 D HN 0.182 nan 8.370 nan 0.000 0.517 438 K N 2.904 123.379 120.400 0.125 0.000 2.453 438 K HA 0.102 4.387 4.320 -0.060 0.000 0.280 438 K C -2.104 174.505 176.600 0.015 0.000 1.045 438 K CA -0.720 55.616 56.287 0.081 0.000 1.059 438 K CB 0.603 33.156 32.500 0.088 0.000 0.901 438 K HN 0.270 nan 8.250 nan 0.000 0.475 439 P HA 0.164 nan 4.420 nan 0.000 0.306 439 P C -0.359 176.835 177.300 -0.178 0.000 1.309 439 P CA -0.292 62.745 63.100 -0.105 0.000 0.759 439 P CB 0.804 32.459 31.700 -0.074 0.000 1.314 440 D N -1.548 118.679 120.400 -0.288 0.000 2.201 440 D HA 0.140 4.744 4.640 -0.060 0.000 0.209 440 D C 0.196 175.980 176.300 -0.860 0.000 0.961 440 D CA 1.407 55.110 54.000 -0.495 0.000 0.861 440 D CB 0.102 40.673 40.800 -0.381 0.000 0.997 440 D HN 0.255 nan 8.370 nan 0.000 0.486 441 F N -0.500 119.332 119.950 -0.196 0.000 2.629 441 F HA 0.448 4.938 4.527 -0.061 0.000 0.316 441 F C -0.116 175.768 175.800 0.140 0.000 1.081 441 F CA -0.984 57.009 58.000 -0.012 0.000 0.954 441 F CB 1.538 40.579 39.000 0.069 0.000 1.337 441 F HN -0.426 nan 8.300 nan 0.000 0.474 442 M N 2.650 122.484 119.600 0.390 0.000 2.508 442 M HA 0.602 5.046 4.480 -0.060 0.000 0.327 442 M C -1.251 175.209 176.300 0.267 0.000 1.160 442 M CA -0.515 55.002 55.300 0.362 0.000 0.980 442 M CB 2.424 35.262 32.600 0.396 0.000 1.693 442 M HN 0.353 nan 8.290 nan 0.000 0.452 443 I N 1.703 122.345 120.570 0.121 0.000 2.411 443 I HA 0.745 4.879 4.170 -0.060 0.000 0.284 443 I C 0.114 175.964 176.117 -0.446 0.000 1.012 443 I CA -0.240 61.026 61.300 -0.057 0.000 1.119 443 I CB 1.570 39.554 38.000 -0.026 0.000 1.261 443 I HN 0.897 nan 8.210 nan 0.000 0.448 444 G N 4.430 112.846 108.800 -0.640 0.000 2.619 444 G HA2 0.301 4.225 3.960 -0.060 0.000 0.305 444 G HA3 0.301 4.225 3.960 -0.060 0.000 0.305 444 G C -1.562 172.992 174.900 -0.576 0.000 1.330 444 G CA -0.687 43.612 45.100 -1.335 0.000 0.789 444 G HN 0.545 nan 8.290 nan 0.000 0.487 445 N N -1.088 117.381 118.700 -0.386 0.000 2.405 445 N HA 0.310 5.014 4.740 -0.060 0.000 0.269 445 N C 1.150 176.638 175.510 -0.038 0.000 1.249 445 N CA 0.193 53.154 53.050 -0.147 0.000 0.974 445 N CB 0.860 39.282 38.487 -0.109 0.000 1.204 445 N HN 0.220 nan 8.380 nan 0.000 0.565 446 S N -1.223 114.320 115.700 -0.262 0.000 2.465 446 S HA -0.110 4.325 4.470 -0.060 0.000 0.241 446 S C 1.066 175.604 174.600 -0.104 0.000 1.000 446 S CA 0.743 58.805 58.200 -0.229 0.000 0.964 446 S CB -0.746 62.240 63.200 -0.356 0.000 0.763 446 S HN 0.510 nan 8.310 nan 0.000 0.512 447 Y N 1.654 122.053 120.300 0.165 0.000 2.403 447 Y HA -0.002 4.521 4.550 -0.044 0.000 0.291 447 Y C 2.543 178.621 175.900 0.296 0.000 1.143 447 Y CA 0.193 58.455 58.100 0.270 0.000 1.257 447 Y CB -1.197 37.403 38.460 0.234 0.000 0.984 447 Y HN 0.324 nan 8.280 nan 0.000 0.550 448 G N 0.815 109.939 108.800 0.540 0.000 2.479 448 G HA2 -0.302 3.622 3.960 -0.060 0.000 0.220 448 G HA3 -0.302 3.622 3.960 -0.060 0.000 0.220 448 G C 1.715 176.754 174.900 0.232 0.000 1.115 448 G CA 1.084 46.495 45.100 0.518 0.000 0.757 448 G HN 0.552 nan 8.290 nan 0.000 0.560 449 K N -0.505 119.909 120.400 0.024 0.000 2.211 449 K HA -0.037 4.247 4.320 -0.060 0.000 0.204 449 K C 1.869 178.375 176.600 -0.158 0.000 1.047 449 K CA 1.162 57.356 56.287 -0.155 0.000 0.935 449 K CB -0.456 31.819 32.500 -0.375 0.000 0.728 449 K HN 0.281 nan 8.250 nan 0.000 0.452 450 F N 1.739 121.777 119.950 0.147 0.000 2.367 450 F HA 0.114 4.604 4.527 -0.061 0.000 0.298 450 F C 2.086 177.958 175.800 0.119 0.000 1.094 450 F CA 0.348 58.429 58.000 0.135 0.000 1.409 450 F CB -0.238 38.860 39.000 0.163 0.000 1.064 450 F HN -0.094 nan 8.300 nan 0.000 0.528 451 I N -0.416 120.298 120.570 0.241 0.000 2.233 451 I HA -0.273 3.861 4.170 -0.060 0.000 0.243 451 I C 2.541 178.689 176.117 0.052 0.000 1.093 451 I CA 1.214 62.575 61.300 0.103 0.000 1.380 451 I CB -0.620 37.408 38.000 0.046 0.000 1.067 451 I HN 0.149 nan 8.210 nan 0.000 0.413 452 Q N 1.241 121.085 119.800 0.073 0.000 2.135 452 Q HA -0.259 4.045 4.340 -0.060 0.000 0.204 452 Q C 2.470 178.508 176.000 0.064 0.000 0.981 452 Q CA 1.568 57.398 55.803 0.044 0.000 0.856 452 Q CB -0.083 28.685 28.738 0.050 0.000 0.902 452 Q HN 0.272 nan 8.270 nan 0.000 0.425 453 R N 0.274 120.830 120.500 0.094 0.000 2.092 453 R HA -0.141 4.163 4.340 -0.060 0.000 0.231 453 R C 1.320 177.723 176.300 0.172 0.000 1.119 453 R CA 1.707 57.876 56.100 0.115 0.000 0.970 453 R CB -0.194 30.189 30.300 0.137 0.000 0.864 453 R HN 0.416 nan 8.270 nan 0.000 0.440 454 D N -0.351 120.183 120.400 0.223 0.000 2.097 454 D HA -0.122 4.482 4.640 -0.060 0.000 0.197 454 D C 1.874 178.484 176.300 0.516 0.000 0.984 454 D CA 2.197 56.435 54.000 0.397 0.000 0.826 454 D CB -0.375 40.671 40.800 0.410 0.000 0.973 454 D HN 0.412 nan 8.370 nan 0.000 0.460 455 T N 0.029 114.656 114.554 0.122 0.000 2.746 455 T HA -0.177 4.137 4.350 -0.060 0.000 0.267 455 T C 2.102 176.973 174.700 0.284 0.000 1.039 455 T CA 0.826 62.949 62.100 0.038 0.000 1.142 455 T CB -0.639 68.094 68.868 -0.226 0.000 0.866 455 T HN 0.047 nan 8.240 nan 0.000 0.444 456 L N 1.059 122.403 121.223 0.202 0.000 2.079 456 L HA -0.090 4.214 4.340 -0.060 0.000 0.210 456 L C 2.510 179.528 176.870 0.247 0.000 1.081 456 L CA 1.899 56.852 54.840 0.188 0.000 0.752 456 L CB -1.026 41.103 42.059 0.117 0.000 0.896 456 L HN 0.500 nan 8.230 nan 0.000 0.433 457 H N -0.552 118.606 119.070 0.147 0.000 2.421 457 H HA -0.196 4.325 4.556 -0.059 0.000 0.298 457 H C 2.135 177.565 175.328 0.171 0.000 1.087 457 H CA 1.563 57.615 56.048 0.007 0.000 1.330 457 H CB 0.357 29.909 29.762 -0.351 0.000 1.388 457 H HN 0.389 nan 8.280 nan 0.000 0.526 458 K N 0.118 120.802 120.400 0.474 0.000 2.217 458 K HA 0.024 4.308 4.320 -0.060 0.000 0.202 458 K C 0.177 177.027 176.600 0.417 0.000 1.051 458 K CA 0.852 57.410 56.287 0.452 0.000 0.952 458 K CB 0.291 33.042 32.500 0.418 0.000 0.736 458 K HN 0.445 nan 8.250 nan 0.000 0.453 459 G N -0.386 108.679 108.800 0.443 0.000 2.337 459 G HA2 -0.045 3.879 3.960 -0.060 0.000 0.310 459 G HA3 -0.045 3.879 3.960 -0.060 0.000 0.310 459 G C -0.545 174.473 174.900 0.197 0.000 1.534 459 G CA -0.729 44.566 45.100 0.325 0.000 0.982 459 G HN -0.182 nan 8.290 nan 0.000 0.672 460 K N 0.045 120.473 120.400 0.047 0.000 2.074 460 K HA -0.112 4.172 4.320 -0.060 0.000 0.209 460 K C 2.271 178.793 176.600 -0.130 0.000 1.048 460 K CA 2.230 58.502 56.287 -0.025 0.000 0.926 460 K CB -0.206 32.270 32.500 -0.039 0.000 0.713 460 K HN 0.698 nan 8.250 nan 0.000 0.444 461 E N -0.860 119.145 120.200 -0.324 0.000 2.338 461 E HA -0.117 4.197 4.350 -0.060 0.000 0.197 461 E C 1.181 177.443 176.600 -0.564 0.000 1.007 461 E CA 0.841 56.931 56.400 -0.517 0.000 0.849 461 E CB -0.149 29.074 29.700 -0.795 0.000 0.774 461 E HN 0.257 nan 8.360 nan 0.000 0.506 462 F N 0.717 120.680 119.950 0.022 0.000 2.678 462 F HA 0.204 4.695 4.527 -0.060 0.000 0.305 462 F C 0.797 176.583 175.800 -0.024 0.000 1.090 462 F CA -0.510 57.507 58.000 0.028 0.000 1.272 462 F CB 0.090 39.165 39.000 0.125 0.000 1.060 462 F HN -0.115 nan 8.300 nan 0.000 0.576 463 E N 1.737 121.983 120.200 0.077 0.000 2.376 463 E HA 0.223 4.538 4.350 -0.060 0.000 0.266 463 E C -0.841 175.716 176.600 -0.071 0.000 1.009 463 E CA -0.091 56.320 56.400 0.018 0.000 0.902 463 E CB 0.870 30.575 29.700 0.008 0.000 0.972 463 E HN -0.079 nan 8.360 nan 0.000 0.439 464 V N 7.662 127.525 119.914 -0.085 0.000 2.328 464 V HA 0.271 4.356 4.120 -0.060 0.000 0.278 464 V C -2.206 173.848 176.094 -0.067 0.000 1.021 464 V CA -1.898 60.324 62.300 -0.130 0.000 0.838 464 V CB 1.135 32.901 31.823 -0.096 0.000 0.999 464 V HN 0.736 nan 8.190 nan 0.000 0.447 465 P HA 0.209 nan 4.420 nan 0.000 0.271 465 P C -0.632 176.812 177.300 0.240 0.000 1.216 465 P CA -0.364 62.797 63.100 0.102 0.000 0.776 465 P CB 0.762 32.581 31.700 0.198 0.000 0.881 466 L N 4.475 125.813 121.223 0.192 0.000 2.312 466 L HA 0.429 4.734 4.340 -0.060 0.000 0.281 466 L C -0.763 176.199 176.870 0.154 0.000 1.070 466 L CA -0.079 54.870 54.840 0.181 0.000 0.805 466 L CB 0.237 42.373 42.059 0.130 0.000 1.174 466 L HN 0.253 nan 8.230 nan 0.000 0.434 467 I N 5.409 126.054 120.570 0.125 0.000 2.355 467 I HA 0.388 4.522 4.170 -0.060 0.000 0.288 467 I C -0.100 176.018 176.117 0.003 0.000 0.999 467 I CA -0.619 60.714 61.300 0.055 0.000 1.163 467 I CB 1.016 39.042 38.000 0.043 0.000 1.316 467 I HN 0.521 nan 8.210 nan 0.000 0.454 468 R N 7.562 128.060 120.500 -0.005 0.000 2.272 468 R HA 0.548 4.853 4.340 -0.060 0.000 0.334 468 R C -0.849 175.457 176.300 0.009 0.000 1.117 468 R CA 0.042 56.126 56.100 -0.028 0.000 0.966 468 R CB 0.290 30.576 30.300 -0.024 0.000 1.049 468 R HN 0.548 nan 8.270 nan 0.000 0.477 469 I N 2.097 122.667 120.570 -0.001 0.000 2.534 469 I HA 0.528 4.662 4.170 -0.060 0.000 0.286 469 I C 0.406 176.532 176.117 0.014 0.000 1.094 469 I CA -0.527 60.845 61.300 0.119 0.000 1.055 469 I CB 2.106 40.213 38.000 0.179 0.000 1.225 469 I HN 0.839 nan 8.210 nan 0.000 0.435 470 G N 5.281 114.051 108.800 -0.049 0.000 2.302 470 G HA2 0.193 4.117 3.960 -0.060 0.000 0.264 470 G HA3 0.193 4.117 3.960 -0.060 0.000 0.264 470 G C -2.202 172.525 174.900 -0.289 0.000 1.335 470 G CA -0.665 44.196 45.100 -0.398 0.000 0.982 470 G HN 0.431 nan 8.290 nan 0.000 0.473 471 F N 2.274 121.961 119.950 -0.439 0.000 2.581 471 F HA 0.760 5.244 4.527 -0.072 0.000 0.311 471 F C -2.369 173.191 175.800 -0.400 0.000 1.113 471 F CA -1.932 55.751 58.000 -0.528 0.000 0.935 471 F CB 2.718 41.480 39.000 -0.397 0.000 1.232 471 F HN 0.463 nan 8.300 nan 0.000 0.445 472 P HA 0.365 nan 4.420 nan 0.000 0.284 472 P C -1.171 175.435 177.300 -1.156 0.000 1.258 472 P CA -0.366 61.590 63.100 -1.907 0.000 0.824 472 P CB 1.987 32.042 31.700 -2.742 0.000 1.038 473 I N 3.297 123.508 120.570 -0.600 0.000 2.390 473 I HA 0.196 4.331 4.170 -0.060 0.000 0.283 473 I C 0.312 176.330 176.117 -0.164 0.000 1.016 473 I CA -0.454 60.660 61.300 -0.310 0.000 1.151 473 I CB 0.455 38.403 38.000 -0.088 0.000 1.293 473 I HN 0.248 nan 8.210 nan 0.000 0.458 474 F N 2.982 122.804 119.950 -0.214 0.000 2.712 474 F HA 0.087 4.575 4.527 -0.066 0.000 0.297 474 F C 1.669 177.393 175.800 -0.127 0.000 1.114 474 F CA -0.144 57.737 58.000 -0.198 0.000 1.305 474 F CB -0.042 38.816 39.000 -0.237 0.000 1.086 474 F HN 0.442 nan 8.300 nan 0.000 0.599 475 D N -0.477 119.968 120.400 0.075 0.000 2.388 475 D HA 0.095 4.699 4.640 -0.060 0.000 0.221 475 D C 0.433 176.772 176.300 0.065 0.000 1.133 475 D CA 0.247 54.279 54.000 0.054 0.000 0.831 475 D CB 0.215 41.014 40.800 -0.003 0.000 0.962 475 D HN -0.056 nan 8.370 nan 0.000 0.502 476 R N -0.019 120.528 120.500 0.078 0.000 2.795 476 R HA 0.380 4.684 4.340 -0.060 0.000 0.275 476 R C -0.614 175.778 176.300 0.153 0.000 0.981 476 R CA -0.598 55.563 56.100 0.101 0.000 0.917 476 R CB 1.266 31.591 30.300 0.040 0.000 1.202 476 R HN 0.248 nan 8.270 nan 0.000 0.469 477 H N 2.295 121.306 119.070 -0.097 0.000 2.473 477 H HA 0.216 4.736 4.556 -0.059 0.000 0.327 477 H C -0.008 175.184 175.328 -0.226 0.000 1.105 477 H CA -0.360 55.530 56.048 -0.263 0.000 1.280 477 H CB 1.004 30.593 29.762 -0.289 0.000 1.450 477 H HN 0.626 nan 8.280 nan 0.000 0.492 478 H N 1.361 120.522 119.070 0.152 0.000 3.211 478 H HA -0.173 4.348 4.556 -0.059 0.000 0.240 478 H C 1.227 176.493 175.328 -0.103 0.000 1.148 478 H CA 0.585 56.646 56.048 0.022 0.000 1.160 478 H CB -1.267 28.502 29.762 0.011 0.000 1.232 478 H HN 0.662 nan 8.280 nan 0.000 0.321 479 L N 1.267 122.518 121.223 0.047 0.000 2.465 479 L HA -0.096 4.208 4.340 -0.060 0.000 0.224 479 L C 2.719 179.665 176.870 0.127 0.000 1.145 479 L CA 1.237 56.123 54.840 0.077 0.000 0.834 479 L CB -0.480 41.637 42.059 0.097 0.000 0.944 479 L HN 0.498 nan 8.230 nan 0.000 0.451 480 H N 0.173 119.214 119.070 -0.048 0.000 2.543 480 H HA -0.110 4.411 4.556 -0.059 0.000 0.286 480 H C 1.642 177.096 175.328 0.211 0.000 1.037 480 H CA 0.620 56.612 56.048 -0.095 0.000 1.250 480 H CB -0.245 29.239 29.762 -0.463 0.000 1.373 480 H HN 0.369 nan 8.280 nan 0.000 0.580 481 R N 1.062 121.408 120.500 -0.256 0.000 2.276 481 R HA 0.083 4.387 4.340 -0.060 0.000 0.203 481 R C 0.676 177.005 176.300 0.049 0.000 1.017 481 R CA 0.196 56.237 56.100 -0.098 0.000 1.010 481 R CB 0.319 30.515 30.300 -0.173 0.000 0.900 481 R HN 0.185 nan 8.270 nan 0.000 0.469 482 S N 0.200 115.965 115.700 0.108 0.000 2.617 482 S HA 0.134 4.569 4.470 -0.060 0.000 0.255 482 S C 0.347 174.867 174.600 -0.133 0.000 1.318 482 S CA -0.087 58.094 58.200 -0.032 0.000 0.978 482 S CB 1.157 64.288 63.200 -0.115 0.000 0.961 482 S HN 0.031 nan 8.310 nan 0.000 0.582 483 T N 0.845 115.248 114.554 -0.252 0.000 2.861 483 T HA 0.524 4.838 4.350 -0.060 0.000 0.287 483 T C 0.762 175.240 174.700 -0.369 0.000 1.003 483 T CA -0.707 61.235 62.100 -0.262 0.000 0.977 483 T CB 1.619 70.391 68.868 -0.160 0.000 0.996 483 T HN 0.737 nan 8.240 nan 0.000 0.448 484 T N -0.099 114.235 114.554 -0.367 0.000 3.003 484 T HA 0.407 4.721 4.350 -0.060 0.000 0.261 484 T C 0.474 175.028 174.700 -0.243 0.000 1.003 484 T CA -0.194 61.730 62.100 -0.294 0.000 0.917 484 T CB -0.014 68.725 68.868 -0.215 0.000 1.084 484 T HN 0.341 nan 8.240 nan 0.000 0.522 485 L N 1.386 122.469 121.223 -0.235 0.000 2.358 485 L HA 0.686 4.990 4.340 -0.060 0.000 0.268 485 L C 1.238 177.932 176.870 -0.292 0.000 1.032 485 L CA -0.141 54.546 54.840 -0.255 0.000 0.805 485 L CB 0.868 42.771 42.059 -0.261 0.000 1.253 485 L HN 0.540 nan 8.230 nan 0.000 0.452 486 G N -0.107 108.481 108.800 -0.353 0.000 2.750 486 G HA2 -0.313 3.611 3.960 -0.060 0.000 0.228 486 G HA3 -0.313 3.611 3.960 -0.060 0.000 0.228 486 G C -0.136 174.543 174.900 -0.368 0.000 1.367 486 G CA 0.279 45.123 45.100 -0.427 0.000 0.871 486 G HN 0.548 nan 8.290 nan 0.000 0.560 487 Y N 0.211 120.435 120.300 -0.126 0.000 2.314 487 Y HA 0.066 4.581 4.550 -0.059 0.000 0.293 487 Y C 2.785 178.608 175.900 -0.129 0.000 1.129 487 Y CA 1.763 59.792 58.100 -0.118 0.000 1.201 487 Y CB -0.443 37.981 38.460 -0.060 0.000 0.999 487 Y HN 0.801 nan 8.280 nan 0.000 0.541 488 E N 0.072 120.277 120.200 0.008 0.000 2.038 488 E HA -0.176 4.139 4.350 -0.060 0.000 0.195 488 E C 2.561 179.097 176.600 -0.108 0.000 1.000 488 E CA 1.400 57.776 56.400 -0.040 0.000 0.803 488 E CB -0.566 29.104 29.700 -0.051 0.000 0.750 488 E HN 0.457 nan 8.360 nan 0.000 0.448 489 G N 0.357 109.052 108.800 -0.175 0.000 2.408 489 G HA2 -0.222 3.702 3.960 -0.060 0.000 0.217 489 G HA3 -0.222 3.702 3.960 -0.060 0.000 0.217 489 G C 1.642 176.363 174.900 -0.297 0.000 1.150 489 G CA 0.832 45.791 45.100 -0.234 0.000 0.776 489 G HN 0.425 nan 8.290 nan 0.000 0.542 490 A N 0.511 123.100 122.820 -0.385 0.000 1.969 490 A HA 0.094 4.379 4.320 -0.060 0.000 0.218 490 A C 2.424 179.889 177.584 -0.199 0.000 1.169 490 A CA 1.615 53.265 52.037 -0.645 0.000 0.635 490 A CB -0.310 18.249 19.000 -0.735 0.000 0.810 490 A HN 0.387 nan 8.150 nan 0.000 0.445 491 M N -0.979 118.575 119.600 -0.077 0.000 2.132 491 M HA -0.202 4.242 4.480 -0.060 0.000 0.263 491 M C 2.416 178.710 176.300 -0.010 0.000 1.065 491 M CA 1.534 56.837 55.300 0.004 0.000 1.122 491 M CB -0.340 32.261 32.600 0.002 0.000 1.365 491 M HN 0.477 nan 8.290 nan 0.000 0.411 492 Q N 0.203 119.968 119.800 -0.059 0.000 2.079 492 Q HA -0.110 4.195 4.340 -0.060 0.000 0.200 492 Q C 2.048 178.019 176.000 -0.048 0.000 0.974 492 Q CA 1.280 57.045 55.803 -0.063 0.000 0.840 492 Q CB -0.113 28.562 28.738 -0.105 0.000 0.898 492 Q HN 0.557 nan 8.270 nan 0.000 0.430 493 I N 0.658 121.198 120.570 -0.051 0.000 2.252 493 I HA -0.278 3.856 4.170 -0.060 0.000 0.245 493 I C 2.396 178.564 176.117 0.085 0.000 1.102 493 I CA 0.771 62.075 61.300 0.007 0.000 1.385 493 I CB -0.233 37.773 38.000 0.010 0.000 1.064 493 I HN 0.240 nan 8.210 nan 0.000 0.414 494 L N 0.391 121.732 121.223 0.197 0.000 1.989 494 L HA -0.263 4.041 4.340 -0.060 0.000 0.211 494 L C 2.618 179.506 176.870 0.030 0.000 1.071 494 L CA 1.923 56.840 54.840 0.128 0.000 0.749 494 L CB -0.429 41.740 42.059 0.184 0.000 0.890 494 L HN 0.236 nan 8.230 nan 0.000 0.431 495 T N -0.940 113.625 114.554 0.019 0.000 2.720 495 T HA -0.193 4.121 4.350 -0.060 0.000 0.268 495 T C 1.725 176.401 174.700 -0.039 0.000 1.037 495 T CA 1.977 64.069 62.100 -0.013 0.000 1.144 495 T CB -0.453 68.406 68.868 -0.015 0.000 0.864 495 T HN 0.465 nan 8.240 nan 0.000 0.444 496 T N 2.459 116.987 114.554 -0.042 0.000 2.746 496 T HA 0.029 4.344 4.350 -0.060 0.000 0.267 496 T C 2.001 176.642 174.700 -0.099 0.000 1.039 496 T CA 0.918 62.980 62.100 -0.064 0.000 1.142 496 T CB -0.460 68.375 68.868 -0.055 0.000 0.866 496 T HN 0.256 nan 8.240 nan 0.000 0.444 497 L N 0.800 121.966 121.223 -0.096 0.000 2.005 497 L HA -0.082 4.222 4.340 -0.060 0.000 0.207 497 L C 2.722 179.518 176.870 -0.123 0.000 1.072 497 L CA 1.013 55.779 54.840 -0.125 0.000 0.744 497 L CB -0.879 41.112 42.059 -0.113 0.000 0.895 497 L HN 0.146 nan 8.230 nan 0.000 0.433 498 V N -0.008 119.864 119.914 -0.070 0.000 2.343 498 V HA -0.280 3.804 4.120 -0.060 0.000 0.247 498 V C 1.861 177.874 176.094 -0.135 0.000 1.051 498 V CA 2.260 64.524 62.300 -0.059 0.000 1.036 498 V CB -0.970 30.842 31.823 -0.018 0.000 0.654 498 V HN 0.508 nan 8.190 nan 0.000 0.451 499 N N -0.037 118.585 118.700 -0.129 0.000 2.354 499 N HA -0.093 4.611 4.740 -0.060 0.000 0.179 499 N C 1.961 177.377 175.510 -0.157 0.000 1.021 499 N CA 1.002 53.967 53.050 -0.142 0.000 0.887 499 N CB -0.085 38.340 38.487 -0.103 0.000 0.974 499 N HN 0.354 nan 8.380 nan 0.000 0.437 500 S N 0.997 116.575 115.700 -0.204 0.000 2.368 500 S HA -0.028 4.406 4.470 -0.060 0.000 0.224 500 S C 1.925 176.357 174.600 -0.280 0.000 1.029 500 S CA 0.703 58.746 58.200 -0.262 0.000 0.988 500 S CB -0.117 62.815 63.200 -0.447 0.000 0.838 500 S HN 0.245 nan 8.310 nan 0.000 0.462 501 I N 1.456 121.819 120.570 -0.345 0.000 2.163 501 I HA -0.203 3.931 4.170 -0.060 0.000 0.243 501 I C 2.020 178.090 176.117 -0.078 0.000 1.085 501 I CA 1.234 62.483 61.300 -0.086 0.000 1.347 501 I CB -0.330 37.654 38.000 -0.026 0.000 1.044 501 I HN 0.230 nan 8.210 nan 0.000 0.408 502 L N -0.277 120.809 121.223 -0.228 0.000 2.156 502 L HA -0.138 4.166 4.340 -0.060 0.000 0.208 502 L C 2.586 179.344 176.870 -0.186 0.000 1.095 502 L CA 0.867 55.507 54.840 -0.332 0.000 0.770 502 L CB -0.566 41.236 42.059 -0.429 0.000 0.914 502 L HN 0.230 nan 8.230 nan 0.000 0.439 503 E N 0.343 120.478 120.200 -0.109 0.000 2.072 503 E HA -0.227 4.087 4.350 -0.060 0.000 0.191 503 E C 2.240 178.842 176.600 0.003 0.000 0.985 503 E CA 0.974 57.345 56.400 -0.049 0.000 0.801 503 E CB 0.009 29.693 29.700 -0.027 0.000 0.750 503 E HN 0.188 nan 8.360 nan 0.000 0.452 504 R N 1.080 121.617 120.500 0.062 0.000 2.081 504 R HA -0.031 4.274 4.340 -0.060 0.000 0.235 504 R C 2.426 178.751 176.300 0.042 0.000 1.131 504 R CA 0.907 57.067 56.100 0.101 0.000 0.960 504 R CB -0.919 29.541 30.300 0.265 0.000 0.856 504 R HN 0.200 nan 8.270 nan 0.000 0.436 505 L N 0.174 121.403 121.223 0.009 0.000 2.046 505 L HA -0.197 4.107 4.340 -0.060 0.000 0.208 505 L C 1.205 178.070 176.870 -0.009 0.000 1.077 505 L CA 1.943 56.770 54.840 -0.021 0.000 0.747 505 L CB -0.412 41.583 42.059 -0.108 0.000 0.896 505 L HN 0.248 nan 8.230 nan 0.000 0.432 506 D N -0.481 119.911 120.400 -0.014 0.000 2.178 506 D HA -0.212 4.393 4.640 -0.060 0.000 0.202 506 D C 2.002 178.378 176.300 0.126 0.000 0.974 506 D CA 0.869 54.926 54.000 0.095 0.000 0.841 506 D CB 0.139 40.953 40.800 0.025 0.000 0.953 506 D HN 0.408 nan 8.370 nan 0.000 0.478 507 E N 0.646 120.873 120.200 0.044 0.000 2.072 507 E HA -0.151 4.163 4.350 -0.060 0.000 0.190 507 E C 1.569 178.156 176.600 -0.023 0.000 0.982 507 E CA 0.727 57.134 56.400 0.012 0.000 0.803 507 E CB 0.162 29.868 29.700 0.011 0.000 0.755 507 E HN 0.306 nan 8.360 nan 0.000 0.453 508 E N -0.363 119.824 120.200 -0.022 0.000 2.150 508 E HA -0.111 4.203 4.350 -0.060 0.000 0.193 508 E C 1.476 178.026 176.600 -0.082 0.000 0.985 508 E CA 1.490 57.862 56.400 -0.048 0.000 0.814 508 E CB 0.090 29.766 29.700 -0.040 0.000 0.752 508 E HN 0.295 nan 8.360 nan 0.000 0.466 509 T N -1.681 112.830 114.554 -0.073 0.000 3.244 509 T HA 0.214 4.528 4.350 -0.060 0.000 0.254 509 T C 1.159 175.648 174.700 -0.353 0.000 1.024 509 T CA -0.310 61.702 62.100 -0.146 0.000 0.920 509 T CB 0.172 69.015 68.868 -0.041 0.000 1.042 509 T HN -0.097 nan 8.240 nan 0.000 0.572 510 R N 1.074 121.357 120.500 -0.362 0.000 2.334 510 R HA 0.331 4.635 4.340 -0.060 0.000 0.220 510 R C 1.022 177.145 176.300 -0.296 0.000 0.917 510 R CA -0.199 55.581 56.100 -0.534 0.000 1.073 510 R CB -0.280 29.845 30.300 -0.292 0.000 1.056 510 R HN 0.439 nan 8.270 nan 0.000 0.506 511 G N 1.208 109.886 108.800 -0.203 0.000 2.365 511 G HA2 0.177 4.101 3.960 -0.060 0.000 0.293 511 G HA3 0.177 4.101 3.960 -0.060 0.000 0.293 511 G C -0.330 174.515 174.900 -0.091 0.000 1.128 511 G CA -0.540 44.491 45.100 -0.115 0.000 0.971 511 G HN 0.215 nan 8.290 nan 0.000 0.422 512 M N 2.715 122.273 119.600 -0.069 0.000 2.408 512 M HA 0.052 4.497 4.480 -0.060 0.000 0.363 512 M C 1.229 177.526 176.300 -0.005 0.000 1.636 512 M CA 0.876 56.154 55.300 -0.036 0.000 1.029 512 M CB -0.151 32.433 32.600 -0.026 0.000 2.068 512 M HN 0.869 nan 8.290 nan 0.000 0.466 513 Q N 1.748 121.558 119.800 0.017 0.000 2.305 513 Q HA -0.320 3.985 4.340 -0.060 0.000 0.203 513 Q C -0.009 176.032 176.000 0.068 0.000 0.663 513 Q CA 1.319 57.149 55.803 0.046 0.000 1.389 513 Q CB -1.418 27.337 28.738 0.029 0.000 1.566 513 Q HN 0.961 nan 8.270 nan 0.000 0.755 514 A N -1.261 121.591 122.820 0.054 0.000 2.010 514 A HA 0.152 4.436 4.320 -0.060 0.000 0.210 514 A C 1.624 179.278 177.584 0.118 0.000 1.479 514 A CA 1.170 53.250 52.037 0.071 0.000 0.748 514 A CB -0.021 18.992 19.000 0.021 0.000 1.125 514 A HN 0.656 nan 8.150 nan 0.000 0.522 515 T N -1.905 112.641 114.554 -0.013 0.000 2.975 515 T HA 0.059 4.374 4.350 -0.060 0.000 0.257 515 T C 0.766 175.240 174.700 -0.377 0.000 1.003 515 T CA 0.749 62.731 62.100 -0.198 0.000 0.932 515 T CB -0.022 68.738 68.868 -0.181 0.000 1.087 515 T HN 0.426 nan 8.240 nan 0.000 0.512 516 D N 1.822 122.115 120.400 -0.179 0.000 2.390 516 D HA -0.130 4.474 4.640 -0.060 0.000 0.235 516 D C 1.547 177.827 176.300 -0.033 0.000 1.040 516 D CA 0.083 53.993 54.000 -0.149 0.000 0.923 516 D CB -0.776 39.944 40.800 -0.133 0.000 0.886 516 D HN 0.684 nan 8.370 nan 0.000 0.532 517 Y N 0.152 120.473 120.300 0.035 0.000 2.274 517 Y HA -0.047 4.467 4.550 -0.059 0.000 0.290 517 Y C 1.383 177.322 175.900 0.065 0.000 1.145 517 Y CA 1.088 59.215 58.100 0.044 0.000 1.203 517 Y CB -1.167 37.310 38.460 0.029 0.000 0.984 517 Y HN -0.035 nan 8.280 nan 0.000 0.533 518 N N 0.069 118.581 118.700 -0.313 0.000 2.378 518 N HA -0.057 4.647 4.740 -0.060 0.000 0.243 518 N C -0.515 174.988 175.510 -0.013 0.000 1.137 518 N CA -0.103 52.878 53.050 -0.116 0.000 0.862 518 N CB -0.731 37.613 38.487 -0.238 0.000 1.116 518 N HN 0.545 nan 8.380 nan 0.000 0.499 519 H N 0.309 119.323 119.070 -0.093 0.000 2.483 519 H HA 0.135 4.656 4.556 -0.060 0.000 0.224 519 H C -0.819 174.490 175.328 -0.031 0.000 1.690 519 H CA -0.743 55.263 56.048 -0.070 0.000 1.217 519 H CB -0.093 29.629 29.762 -0.068 0.000 1.619 519 H HN 0.232 nan 8.280 nan 0.000 0.528 520 D N 2.140 122.511 120.400 -0.049 0.000 2.493 520 D HA -0.106 4.498 4.640 -0.060 0.000 0.240 520 D C 1.429 177.663 176.300 -0.110 0.000 1.142 520 D CA -0.065 53.910 54.000 -0.042 0.000 0.872 520 D CB 1.468 42.277 40.800 0.015 0.000 1.173 520 D HN 0.439 nan 8.370 nan 0.000 0.467 521 L N 3.580 124.763 121.223 -0.066 0.000 2.056 521 L HA -0.056 4.248 4.340 -0.060 0.000 0.207 521 L C 0.264 177.099 176.870 -0.059 0.000 1.078 521 L CA 1.443 56.239 54.840 -0.073 0.000 0.749 521 L CB 0.311 42.349 42.059 -0.035 0.000 0.901 521 L HN 0.209 nan 8.230 nan 0.000 0.433 522 V N 1.349 121.249 119.914 -0.022 0.000 2.398 522 V HA 0.491 4.576 4.120 -0.060 0.000 0.286 522 V C 0.091 176.207 176.094 0.036 0.000 1.026 522 V CA -0.626 61.674 62.300 0.001 0.000 0.868 522 V CB 1.374 33.208 31.823 0.018 0.000 0.982 522 V HN 0.285 nan 8.190 nan 0.000 0.443 523 R N 0.000 120.524 120.500 0.039 0.000 2.786 523 R HA 0.000 4.304 4.340 -0.060 0.000 0.208 523 R CA 0.000 56.184 56.100 0.140 0.000 0.921 523 R CB 0.000 30.233 30.300 -0.111 0.000 0.687 523 R HN 0.000 nan 8.270 nan 0.000 0.535