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 2afi_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQQVDKIKAS YPLFLDQDYK DMLAKKRDGF EEKYPQDKID EVFQWTTTKE DATA SEQUENCE YQELNFQREA LTVNPAKACQ PLGAVLCALG FEKTMPYVHG SQGCVAYFRS DATA SEQUENCE YFNRHFREPV SCVSDSMTED AAVFGGQQNM KDGLQNCKAT YKPDMIAVST DATA SEQUENCE TCMAEVIGDD LNAFINNSKK EGFIPDEFPV PFAHTPSFVG SHVTGWDNMF DATA SEQUENCE EGIARYFTLK SMDDKVVGSN KKINIVPGFE TYLGNFRVIK RMLSEMGVGY DATA SEQUENCE SLLSDPEEVL DTPADGQFRM YAGGTTQEEM KDAPNALNTV LLQPWHLEKT DATA SEQUENCE KKFVEGTWKH EVPKLNIPMG LDWTDEFLMK VSEISGQPIP ASLTKERGRL DATA SEQUENCE VDMMTDSHTW LHGKRFALWG DPDFVMGLVK FLLELGCEPV HILCHNGNKR DATA SEQUENCE WKKAVDAILA ASPYGKNATV YIGKDLWHLR SLVFTDKPDF MIGNSYGKFI DATA SEQUENCE QRDTLHKGKE FEVPLIRIGF PIFDRHHLHR STTLGYEGAM QILTTLVNSI DATA SEQUENCE LERLDEETRG MQATDYNHDL VR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.617 174.600 0.028 0.000 1.055 2 S CA 0.000 58.215 58.200 0.024 0.000 1.107 2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 3 Q N 1.475 121.281 119.800 0.010 0.000 2.304 3 Q HA 0.423 4.753 4.340 -0.018 0.000 0.270 3 Q C -1.295 174.700 176.000 -0.009 0.000 1.035 3 Q CA -0.606 55.195 55.803 -0.005 0.000 0.781 3 Q CB 2.506 31.239 28.738 -0.009 0.000 1.261 3 Q HN 0.622 nan 8.270 nan 0.000 0.444 4 Q N 1.019 120.810 119.800 -0.015 0.000 2.288 4 Q HA 0.110 4.440 4.340 -0.018 0.000 0.258 4 Q C 0.938 176.929 176.000 -0.014 0.000 0.957 4 Q CA -0.019 55.777 55.803 -0.013 0.000 0.919 4 Q CB 1.742 30.471 28.738 -0.015 0.000 1.185 4 Q HN 0.512 nan 8.270 nan 0.000 0.408 5 V N 3.922 123.830 119.914 -0.010 0.000 2.626 5 V HA -0.224 3.886 4.120 -0.018 0.000 0.252 5 V C 0.761 176.849 176.094 -0.011 0.000 1.067 5 V CA 2.040 64.334 62.300 -0.010 0.000 1.081 5 V CB -0.098 31.721 31.823 -0.006 0.000 0.686 5 V HN 0.856 nan 8.190 nan 0.000 0.468 6 D N -0.025 120.369 120.400 -0.011 0.000 2.117 6 D HA -0.120 4.509 4.640 -0.018 0.000 0.198 6 D C 1.227 177.518 176.300 -0.014 0.000 0.982 6 D CA 1.007 55.001 54.000 -0.011 0.000 0.828 6 D CB 0.204 40.998 40.800 -0.010 0.000 0.967 6 D HN 0.372 nan 8.370 nan 0.000 0.464 7 K N 0.877 121.266 120.400 -0.019 0.000 2.572 7 K HA 0.332 4.641 4.320 -0.018 0.000 0.244 7 K C -0.782 175.797 176.600 -0.035 0.000 0.965 7 K CA -0.312 55.959 56.287 -0.026 0.000 0.943 7 K CB 0.956 33.439 32.500 -0.028 0.000 1.154 7 K HN -0.122 nan 8.250 nan 0.000 0.447 8 I N 3.311 123.860 120.570 -0.035 0.000 2.581 8 I HA 0.139 4.299 4.170 -0.018 0.000 0.288 8 I C 0.171 176.249 176.117 -0.066 0.000 1.047 8 I CA -0.274 61.000 61.300 -0.044 0.000 1.374 8 I CB 1.049 39.028 38.000 -0.035 0.000 1.423 8 I HN 0.368 nan 8.210 nan 0.000 0.549 9 K N 4.722 125.067 120.400 -0.092 0.000 2.206 9 K HA 0.652 4.961 4.320 -0.018 0.000 0.264 9 K C -0.409 176.093 176.600 -0.164 0.000 0.967 9 K CA -0.589 55.615 56.287 -0.140 0.000 0.844 9 K CB 2.017 34.411 32.500 -0.176 0.000 1.099 9 K HN 0.694 nan 8.250 nan 0.000 0.441 10 A N 1.570 124.301 122.820 -0.149 0.000 2.250 10 A HA 0.197 4.506 4.320 -0.018 0.000 0.283 10 A C 1.228 178.685 177.584 -0.212 0.000 1.206 10 A CA -0.206 51.757 52.037 -0.125 0.000 0.840 10 A CB 0.206 19.181 19.000 -0.043 0.000 1.220 10 A HN 0.758 nan 8.150 nan 0.000 0.505 11 S N -1.507 114.109 115.700 -0.140 0.000 2.389 11 S HA -0.173 4.287 4.470 -0.018 0.000 0.231 11 S C 0.433 174.965 174.600 -0.113 0.000 1.052 11 S CA 2.181 60.280 58.200 -0.168 0.000 1.053 11 S CB -0.448 62.864 63.200 0.187 0.000 0.886 11 S HN 0.639 nan 8.310 nan 0.000 0.456 12 Y N 3.367 123.623 120.300 -0.074 0.000 2.335 12 Y HA 0.459 5.000 4.550 -0.016 0.000 0.338 12 Y C -2.603 173.257 175.900 -0.068 0.000 0.977 12 Y CA -2.537 55.539 58.100 -0.039 0.000 1.114 12 Y CB 1.699 40.166 38.460 0.011 0.000 1.182 12 Y HN -0.088 nan 8.280 nan 0.000 0.463 13 P HA 0.062 nan 4.420 nan 0.000 0.241 13 P C 0.527 177.597 177.300 -0.383 0.000 1.783 13 P CA 0.046 62.674 63.100 -0.787 0.000 1.052 13 P CB 0.461 31.668 31.700 -0.821 0.000 1.594 14 L N -0.074 120.898 121.223 -0.418 0.000 2.056 14 L HA -0.010 4.319 4.340 -0.018 0.000 0.207 14 L C 1.720 178.279 176.870 -0.519 0.000 1.078 14 L CA 2.003 56.547 54.840 -0.494 0.000 0.749 14 L CB -1.101 40.526 42.059 -0.719 0.000 0.901 14 L HN -0.154 nan 8.230 nan 0.000 0.433 15 F N -1.170 118.627 119.950 -0.255 0.000 2.699 15 F HA -0.023 4.492 4.527 -0.019 0.000 0.298 15 F C 1.913 177.690 175.800 -0.038 0.000 1.154 15 F CA 0.258 58.097 58.000 -0.268 0.000 1.457 15 F CB -0.706 38.164 39.000 -0.216 0.000 1.106 15 F HN 0.068 nan 8.300 nan 0.000 0.585 16 L N -0.638 120.630 121.223 0.076 0.000 2.478 16 L HA -0.027 4.302 4.340 -0.018 0.000 0.223 16 L C 0.714 177.637 176.870 0.088 0.000 1.140 16 L CA 0.733 55.621 54.840 0.081 0.000 0.842 16 L CB -0.847 41.220 42.059 0.013 0.000 0.953 16 L HN -0.129 nan 8.230 nan 0.000 0.452 17 D N -1.160 119.310 120.400 0.116 0.000 2.382 17 D HA -0.062 4.567 4.640 -0.018 0.000 0.240 17 D C 1.050 177.448 176.300 0.163 0.000 1.146 17 D CA 0.071 54.155 54.000 0.139 0.000 0.897 17 D CB 1.169 42.098 40.800 0.215 0.000 1.197 17 D HN -0.023 nan 8.370 nan 0.000 0.432 18 Q N 1.584 121.444 119.800 0.099 0.000 2.084 18 Q HA -0.188 4.141 4.340 -0.018 0.000 0.202 18 Q C 1.054 177.095 176.000 0.068 0.000 0.978 18 Q CA 2.130 57.978 55.803 0.076 0.000 0.844 18 Q CB -0.146 28.618 28.738 0.043 0.000 0.898 18 Q HN 0.600 nan 8.270 nan 0.000 0.426 19 D N -1.440 118.978 120.400 0.031 0.000 2.117 19 D HA -0.212 4.418 4.640 -0.018 0.000 0.197 19 D C 1.390 177.674 176.300 -0.027 0.000 0.987 19 D CA 1.431 55.402 54.000 -0.049 0.000 0.829 19 D CB -0.795 39.906 40.800 -0.165 0.000 0.961 19 D HN 0.331 nan 8.370 nan 0.000 0.460 20 Y N 0.927 121.277 120.300 0.083 0.000 2.200 20 Y HA -0.003 4.537 4.550 -0.016 0.000 0.290 20 Y C 2.342 178.299 175.900 0.095 0.000 1.137 20 Y CA 0.979 59.154 58.100 0.124 0.000 1.163 20 Y CB -0.199 38.398 38.460 0.228 0.000 0.988 20 Y HN -0.106 nan 8.280 nan 0.000 0.518 21 K N -0.092 120.454 120.400 0.244 0.000 2.057 21 K HA -0.190 4.119 4.320 -0.018 0.000 0.207 21 K C 1.609 178.271 176.600 0.104 0.000 1.049 21 K CA 1.689 58.067 56.287 0.151 0.000 0.931 21 K CB -0.200 32.370 32.500 0.117 0.000 0.714 21 K HN 0.261 nan 8.250 nan 0.000 0.440 22 D N 0.604 121.054 120.400 0.083 0.000 2.117 22 D HA -0.182 4.448 4.640 -0.018 0.000 0.197 22 D C 1.771 178.105 176.300 0.056 0.000 0.987 22 D CA 1.009 55.041 54.000 0.053 0.000 0.829 22 D CB -0.084 40.734 40.800 0.031 0.000 0.961 22 D HN 0.186 nan 8.370 nan 0.000 0.460 23 M N 0.191 119.832 119.600 0.069 0.000 2.117 23 M HA -0.160 4.310 4.480 -0.018 0.000 0.262 23 M C 1.998 178.350 176.300 0.086 0.000 1.065 23 M CA 1.236 56.580 55.300 0.074 0.000 1.114 23 M CB -0.031 32.618 32.600 0.082 0.000 1.361 23 M HN -0.028 nan 8.290 nan 0.000 0.408 24 L N 0.179 121.460 121.223 0.096 0.000 2.046 24 L HA -0.148 4.181 4.340 -0.018 0.000 0.208 24 L C 2.807 179.710 176.870 0.055 0.000 1.077 24 L CA 1.247 56.129 54.840 0.070 0.000 0.747 24 L CB -0.986 41.109 42.059 0.061 0.000 0.896 24 L HN 0.397 nan 8.230 nan 0.000 0.432 25 A N 0.097 122.947 122.820 0.051 0.000 1.902 25 A HA -0.227 4.083 4.320 -0.018 0.000 0.217 25 A C 2.334 179.930 177.584 0.020 0.000 1.181 25 A CA 1.748 53.804 52.037 0.032 0.000 0.623 25 A CB -0.371 18.647 19.000 0.030 0.000 0.818 25 A HN 0.316 nan 8.150 nan 0.000 0.443 26 K N -0.381 120.037 120.400 0.030 0.000 2.057 26 K HA -0.183 4.126 4.320 -0.018 0.000 0.207 26 K C 2.238 178.857 176.600 0.032 0.000 1.049 26 K CA 1.705 58.004 56.287 0.019 0.000 0.931 26 K CB -0.168 32.359 32.500 0.046 0.000 0.714 26 K HN 0.551 nan 8.250 nan 0.000 0.440 27 K N 1.492 121.951 120.400 0.098 0.000 2.057 27 K HA -0.191 4.118 4.320 -0.018 0.000 0.207 27 K C 2.295 178.957 176.600 0.103 0.000 1.049 27 K CA 1.283 57.678 56.287 0.180 0.000 0.931 27 K CB -0.033 32.553 32.500 0.143 0.000 0.714 27 K HN 0.001 nan 8.250 nan 0.000 0.440 28 R N 0.407 120.934 120.500 0.044 0.000 2.066 28 R HA -0.149 4.180 4.340 -0.018 0.000 0.232 28 R C 1.257 177.537 176.300 -0.034 0.000 1.131 28 R CA 2.158 58.268 56.100 0.017 0.000 0.955 28 R CB -0.272 30.037 30.300 0.014 0.000 0.851 28 R HN 0.234 nan 8.270 nan 0.000 0.432 29 D N -0.371 119.992 120.400 -0.062 0.000 2.117 29 D HA -0.067 4.563 4.640 -0.018 0.000 0.198 29 D C 1.785 177.948 176.300 -0.228 0.000 0.982 29 D CA 1.586 55.520 54.000 -0.110 0.000 0.828 29 D CB -0.582 40.165 40.800 -0.087 0.000 0.967 29 D HN 0.507 nan 8.370 nan 0.000 0.464 30 G N -0.639 107.944 108.800 -0.363 0.000 2.404 30 G HA2 -0.165 3.784 3.960 -0.018 0.000 0.215 30 G HA3 -0.165 3.784 3.960 -0.018 0.000 0.215 30 G C 0.996 175.156 174.900 -1.234 0.000 1.174 30 G CA 0.499 45.066 45.100 -0.890 0.000 0.780 30 G HN 0.279 nan 8.290 nan 0.000 0.537 31 F N -0.327 119.615 119.950 -0.014 0.000 2.789 31 F HA 0.349 4.865 4.527 -0.018 0.000 0.320 31 F C 2.220 178.008 175.800 -0.021 0.000 1.079 31 F CA -0.266 57.724 58.000 -0.017 0.000 1.205 31 F CB 0.281 39.272 39.000 -0.014 0.000 1.046 31 F HN 0.050 nan 8.300 nan 0.000 0.586 32 E N 1.123 121.376 120.200 0.089 0.000 2.204 32 E HA -0.144 4.196 4.350 -0.018 0.000 0.194 32 E C 0.100 176.701 176.600 0.002 0.000 0.989 32 E CA 0.962 57.392 56.400 0.049 0.000 0.824 32 E CB -0.282 29.442 29.700 0.040 0.000 0.756 32 E HN 0.392 nan 8.360 nan 0.000 0.477 33 E N 0.926 121.104 120.200 -0.036 0.000 2.360 33 E HA -0.231 4.108 4.350 -0.018 0.000 0.238 33 E C -0.082 176.459 176.600 -0.099 0.000 1.186 33 E CA 0.331 56.685 56.400 -0.077 0.000 0.719 33 E CB -1.297 28.357 29.700 -0.077 0.000 1.236 33 E HN 0.190 nan 8.360 nan 0.000 0.386 34 K N 0.695 121.065 120.400 -0.051 0.000 2.355 34 K HA 0.129 4.438 4.320 -0.018 0.000 0.270 34 K C -0.182 176.406 176.600 -0.020 0.000 1.003 34 K CA -0.149 56.135 56.287 -0.004 0.000 0.957 34 K CB 0.415 32.934 32.500 0.031 0.000 0.939 34 K HN -0.007 nan 8.250 nan 0.000 0.482 35 Y N 3.159 123.460 120.300 0.001 0.000 2.457 35 Y HA 0.077 4.617 4.550 -0.018 0.000 0.341 35 Y C -1.641 174.261 175.900 0.004 0.000 1.240 35 Y CA -1.341 56.760 58.100 0.002 0.000 1.437 35 Y CB 0.183 38.648 38.460 0.009 0.000 1.328 35 Y HN 0.607 nan 8.280 nan 0.000 0.588 36 P HA -0.051 nan 4.420 nan 0.000 0.269 36 P C 0.041 177.401 177.300 0.100 0.000 1.217 36 P CA -0.042 63.115 63.100 0.096 0.000 0.783 36 P CB 0.712 32.459 31.700 0.078 0.000 0.898 37 Q N 1.311 121.152 119.800 0.069 0.000 2.224 37 Q HA -0.168 4.161 4.340 -0.018 0.000 0.203 37 Q C 0.919 176.957 176.000 0.064 0.000 0.970 37 Q CA 1.930 57.771 55.803 0.064 0.000 0.865 37 Q CB -0.726 28.042 28.738 0.050 0.000 0.922 37 Q HN 0.379 nan 8.270 nan 0.000 0.445 38 D N -0.571 119.863 120.400 0.056 0.000 2.117 38 D HA -0.118 4.511 4.640 -0.018 0.000 0.198 38 D C 1.537 177.868 176.300 0.052 0.000 0.982 38 D CA 1.186 55.216 54.000 0.049 0.000 0.828 38 D CB -0.042 40.781 40.800 0.038 0.000 0.967 38 D HN 0.102 nan 8.370 nan 0.000 0.464 39 K N 0.460 120.896 120.400 0.060 0.000 2.057 39 K HA 0.008 4.318 4.320 -0.018 0.000 0.206 39 K C 1.917 178.535 176.600 0.030 0.000 1.050 39 K CA 0.759 57.073 56.287 0.044 0.000 0.935 39 K CB -0.295 32.256 32.500 0.085 0.000 0.715 39 K HN 0.119 nan 8.250 nan 0.000 0.439 40 I N 0.943 121.547 120.570 0.056 0.000 2.208 40 I HA -0.301 3.858 4.170 -0.018 0.000 0.245 40 I C 1.518 177.706 176.117 0.119 0.000 1.097 40 I CA 1.443 62.782 61.300 0.064 0.000 1.363 40 I CB -0.388 37.655 38.000 0.073 0.000 1.051 40 I HN 0.256 nan 8.210 nan 0.000 0.413 41 D N 0.507 120.975 120.400 0.113 0.000 2.117 41 D HA -0.221 4.408 4.640 -0.018 0.000 0.197 41 D C 2.023 178.407 176.300 0.140 0.000 0.987 41 D CA 1.182 55.267 54.000 0.143 0.000 0.829 41 D CB -0.232 40.622 40.800 0.090 0.000 0.961 41 D HN 0.393 nan 8.370 nan 0.000 0.460 42 E N 0.412 120.661 120.200 0.082 0.000 2.077 42 E HA -0.138 4.201 4.350 -0.018 0.000 0.193 42 E C 2.091 178.739 176.600 0.080 0.000 0.989 42 E CA 0.794 57.225 56.400 0.051 0.000 0.800 42 E CB 0.222 29.928 29.700 0.010 0.000 0.746 42 E HN 0.022 nan 8.360 nan 0.000 0.452 43 V N 0.844 120.813 119.914 0.091 0.000 2.427 43 V HA -0.209 3.901 4.120 -0.018 0.000 0.248 43 V C 2.079 178.289 176.094 0.193 0.000 1.051 43 V CA 1.730 64.128 62.300 0.163 0.000 1.048 43 V CB -0.633 31.249 31.823 0.098 0.000 0.666 43 V HN 0.337 nan 8.190 nan 0.000 0.456 44 F N 0.681 120.649 119.950 0.030 0.000 2.146 44 F HA -0.150 4.366 4.527 -0.019 0.000 0.298 44 F C 2.522 178.233 175.800 -0.149 0.000 1.096 44 F CA 1.773 59.751 58.000 -0.037 0.000 1.275 44 F CB -0.297 38.734 39.000 0.052 0.000 1.008 44 F HN 0.035 nan 8.300 nan 0.000 0.480 45 Q N -0.577 119.120 119.800 -0.172 0.000 2.170 45 Q HA -0.242 4.087 4.340 -0.018 0.000 0.203 45 Q C 2.013 177.806 176.000 -0.344 0.000 0.976 45 Q CA 1.723 57.325 55.803 -0.336 0.000 0.858 45 Q CB -0.922 27.756 28.738 -0.101 0.000 0.907 45 Q HN 0.703 nan 8.270 nan 0.000 0.433 46 W N 1.466 122.555 121.300 -0.352 0.000 2.358 46 W HA -0.200 4.450 4.660 -0.016 0.000 0.303 46 W C 2.185 178.420 176.519 -0.474 0.000 1.208 46 W CA 2.869 60.041 57.345 -0.289 0.000 1.274 46 W CB -0.726 28.640 29.460 -0.155 0.000 1.138 46 W HN 0.215 nan 8.180 nan 0.000 0.515 47 T N -2.417 111.529 114.554 -1.014 0.000 2.915 47 T HA -0.209 4.130 4.350 -0.018 0.000 0.269 47 T C 1.728 175.647 174.700 -1.300 0.000 1.071 47 T CA 2.125 63.188 62.100 -1.728 0.000 1.132 47 T CB -1.333 66.657 68.868 -1.463 0.000 0.878 47 T HN 0.297 nan 8.240 nan 0.000 0.479 48 T N 0.819 114.621 114.554 -1.254 0.000 2.962 48 T HA 0.000 4.340 4.350 -0.018 0.000 0.270 48 T C 1.265 175.593 174.700 -0.620 0.000 1.088 48 T CA 0.860 62.186 62.100 -1.290 0.000 1.127 48 T CB -1.180 66.902 68.868 -1.311 0.000 0.883 48 T HN 0.735 nan 8.240 nan 0.000 0.493 49 T N -0.920 113.339 114.554 -0.491 0.000 2.828 49 T HA 0.301 4.640 4.350 -0.018 0.000 0.290 49 T C 1.054 175.664 174.700 -0.151 0.000 1.019 49 T CA -0.639 61.311 62.100 -0.249 0.000 1.031 49 T CB 1.457 70.232 68.868 -0.154 0.000 1.001 49 T HN 0.230 nan 8.240 nan 0.000 0.531 50 K N 0.246 120.605 120.400 -0.068 0.000 2.057 50 K HA -0.127 4.182 4.320 -0.018 0.000 0.206 50 K C 2.026 178.626 176.600 0.000 0.000 1.050 50 K CA 1.504 57.778 56.287 -0.021 0.000 0.935 50 K CB -0.168 32.328 32.500 -0.007 0.000 0.715 50 K HN 0.715 nan 8.250 nan 0.000 0.439 51 E N -0.234 119.976 120.200 0.017 0.000 2.077 51 E HA -0.218 4.121 4.350 -0.018 0.000 0.193 51 E C 1.708 178.334 176.600 0.043 0.000 0.989 51 E CA 1.485 57.924 56.400 0.066 0.000 0.800 51 E CB -0.431 29.360 29.700 0.151 0.000 0.746 51 E HN 0.415 nan 8.360 nan 0.000 0.452 52 Y N 1.220 121.371 120.300 -0.249 0.000 2.242 52 Y HA -0.235 4.304 4.550 -0.018 0.000 0.291 52 Y C 2.484 178.241 175.900 -0.238 0.000 1.137 52 Y CA 1.872 59.691 58.100 -0.468 0.000 1.181 52 Y CB 0.032 37.884 38.460 -1.013 0.000 0.989 52 Y HN 0.071 nan 8.280 nan 0.000 0.527 53 Q N 0.352 120.173 119.800 0.035 0.000 2.084 53 Q HA -0.244 4.085 4.340 -0.018 0.000 0.202 53 Q C 2.025 178.119 176.000 0.156 0.000 0.978 53 Q CA 2.140 58.019 55.803 0.127 0.000 0.844 53 Q CB -0.197 28.617 28.738 0.127 0.000 0.898 53 Q HN 0.601 nan 8.270 nan 0.000 0.426 54 E N 0.078 120.318 120.200 0.068 0.000 2.077 54 E HA -0.180 4.160 4.350 -0.018 0.000 0.193 54 E C 2.097 178.731 176.600 0.057 0.000 0.989 54 E CA 1.392 57.837 56.400 0.074 0.000 0.800 54 E CB -0.074 29.649 29.700 0.038 0.000 0.746 54 E HN 0.459 nan 8.360 nan 0.000 0.452 55 L N 0.879 122.079 121.223 -0.039 0.000 2.056 55 L HA -0.159 4.170 4.340 -0.018 0.000 0.207 55 L C 2.425 179.229 176.870 -0.110 0.000 1.078 55 L CA 0.912 55.706 54.840 -0.077 0.000 0.749 55 L CB -0.691 41.285 42.059 -0.138 0.000 0.901 55 L HN 0.153 nan 8.230 nan 0.000 0.433 56 N N 0.868 119.441 118.700 -0.212 0.000 2.120 56 N HA -0.197 4.532 4.740 -0.018 0.000 0.188 56 N C 1.668 177.222 175.510 0.074 0.000 1.024 56 N CA 1.592 54.549 53.050 -0.155 0.000 0.852 56 N CB -0.275 38.090 38.487 -0.203 0.000 1.003 56 N HN 0.171 nan 8.380 nan 0.000 0.424 57 F N 0.754 120.756 119.950 0.088 0.000 2.661 57 F HA 0.124 4.640 4.527 -0.019 0.000 0.298 57 F C 2.177 178.015 175.800 0.064 0.000 1.137 57 F CA 0.478 58.543 58.000 0.107 0.000 1.454 57 F CB 0.093 39.110 39.000 0.027 0.000 1.103 57 F HN 0.160 nan 8.300 nan 0.000 0.577 58 Q N -0.264 119.649 119.800 0.188 0.000 2.451 58 Q HA 0.013 4.342 4.340 -0.018 0.000 0.206 58 Q C 0.433 176.485 176.000 0.088 0.000 0.947 58 Q CA 0.090 55.961 55.803 0.113 0.000 0.937 58 Q CB 0.114 28.892 28.738 0.068 0.000 1.025 58 Q HN 0.243 nan 8.270 nan 0.000 0.511 59 R N 0.725 121.283 120.500 0.096 0.000 2.522 59 R HA -0.051 4.278 4.340 -0.018 0.000 0.284 59 R C 0.372 176.718 176.300 0.075 0.000 1.032 59 R CA 0.532 56.672 56.100 0.068 0.000 1.049 59 R CB 0.359 30.695 30.300 0.060 0.000 0.956 59 R HN 0.253 nan 8.270 nan 0.000 0.422 60 E N 1.205 121.435 120.200 0.049 0.000 2.485 60 E HA 0.078 4.418 4.350 -0.018 0.000 0.213 60 E C 0.843 177.465 176.600 0.037 0.000 0.923 60 E CA 0.358 56.786 56.400 0.048 0.000 1.054 60 E CB 0.945 30.669 29.700 0.039 0.000 1.077 60 E HN 0.689 nan 8.360 nan 0.000 0.509 61 A N 0.355 123.188 122.820 0.022 0.000 2.287 61 A HA 0.279 4.588 4.320 -0.018 0.000 0.214 61 A C 0.360 177.942 177.584 -0.003 0.000 1.228 61 A CA -0.253 51.790 52.037 0.011 0.000 0.939 61 A CB 0.448 19.449 19.000 0.002 0.000 0.992 61 A HN 0.150 nan 8.150 nan 0.000 0.502 62 L N 1.160 122.372 121.223 -0.018 0.000 2.296 62 L HA 0.640 4.969 4.340 -0.018 0.000 0.286 62 L C -0.983 175.849 176.870 -0.063 0.000 1.023 62 L CA 0.194 55.003 54.840 -0.051 0.000 0.812 62 L CB 1.876 43.886 42.059 -0.082 0.000 1.223 62 L HN 0.019 nan 8.230 nan 0.000 0.421 63 T N 4.611 119.127 114.554 -0.062 0.000 2.771 63 T HA 0.593 4.932 4.350 -0.018 0.000 0.281 63 T C -0.621 173.999 174.700 -0.134 0.000 0.982 63 T CA -0.386 61.676 62.100 -0.063 0.000 0.978 63 T CB 1.410 70.291 68.868 0.022 0.000 0.930 63 T HN 0.372 nan 8.240 nan 0.000 0.447 64 V N 4.665 124.464 119.914 -0.192 0.000 2.448 64 V HA 0.383 4.492 4.120 -0.018 0.000 0.295 64 V C -0.130 175.874 176.094 -0.150 0.000 1.025 64 V CA -1.102 61.053 62.300 -0.242 0.000 0.859 64 V CB 1.283 32.827 31.823 -0.464 0.000 0.988 64 V HN 0.982 nan 8.190 nan 0.000 0.431 65 N N 2.956 121.569 118.700 -0.146 0.000 2.671 65 N HA -0.114 4.616 4.740 -0.018 0.000 0.261 65 N C -2.217 173.201 175.510 -0.153 0.000 1.053 65 N CA 0.451 53.420 53.050 -0.134 0.000 0.732 65 N CB -0.974 37.488 38.487 -0.041 0.000 0.887 65 N HN 0.524 nan 8.380 nan 0.000 0.546 66 P HA 0.113 nan 4.420 nan 0.000 0.270 66 P C 0.131 177.464 177.300 0.054 0.000 1.223 66 P CA -0.056 63.089 63.100 0.075 0.000 0.785 66 P CB 0.771 32.585 31.700 0.190 0.000 0.923 67 A N 1.925 124.936 122.820 0.319 0.000 2.465 67 A HA 0.156 4.466 4.320 -0.018 0.000 0.255 67 A C 0.715 178.479 177.584 0.300 0.000 1.274 67 A CA 0.070 52.275 52.037 0.280 0.000 0.920 67 A CB -0.364 18.807 19.000 0.285 0.000 1.033 67 A HN 0.614 nan 8.150 nan 0.000 0.516 68 K N -1.284 119.241 120.400 0.209 0.000 2.443 68 K HA 0.876 5.185 4.320 -0.018 0.000 0.251 68 K C -0.569 176.081 176.600 0.083 0.000 0.972 68 K CA -0.495 55.874 56.287 0.137 0.000 0.833 68 K CB 2.001 34.438 32.500 -0.104 0.000 1.317 68 K HN 0.103 nan 8.250 nan 0.000 0.441 69 A N 0.585 123.518 122.820 0.189 0.000 2.437 69 A HA 0.655 4.964 4.320 -0.018 0.000 0.288 69 A C -0.106 177.548 177.584 0.117 0.000 1.201 69 A CA -0.752 51.314 52.037 0.047 0.000 0.795 69 A CB 0.559 19.487 19.000 -0.120 0.000 1.359 69 A HN 1.062 nan 8.150 nan 0.000 0.435 70 C N -1.229 118.097 119.300 0.043 0.000 2.553 70 C HA 0.398 4.848 4.460 -0.018 0.000 0.345 70 C C 1.501 176.515 174.990 0.040 0.000 1.369 70 C CA -0.193 58.852 59.018 0.045 0.000 2.447 70 C CB -0.307 27.473 27.740 0.066 0.000 2.358 70 C HN 0.920 nan 8.230 nan 0.000 0.676 71 Q N 0.742 120.541 119.800 -0.001 0.000 2.084 71 Q HA -0.078 4.251 4.340 -0.018 0.000 0.202 71 Q C -0.371 175.616 176.000 -0.022 0.000 0.978 71 Q CA 2.018 57.816 55.803 -0.009 0.000 0.844 71 Q CB -1.193 27.523 28.738 -0.035 0.000 0.898 71 Q HN 0.692 nan 8.270 nan 0.000 0.426 72 P HA -0.155 nan 4.420 nan 0.000 0.221 72 P C 1.130 178.150 177.300 -0.468 0.000 1.145 72 P CA 0.842 63.798 63.100 -0.240 0.000 0.795 72 P CB 0.032 31.613 31.700 -0.198 0.000 0.775 73 L N -0.373 120.594 121.223 -0.427 0.000 2.056 73 L HA 0.006 4.336 4.340 -0.018 0.000 0.207 73 L C 2.297 179.386 176.870 0.364 0.000 1.078 73 L CA 2.168 56.903 54.840 -0.176 0.000 0.749 73 L CB -1.527 40.528 42.059 -0.007 0.000 0.901 73 L HN -0.046 nan 8.230 nan 0.000 0.433 74 G N -1.187 107.837 108.800 0.374 0.000 2.418 74 G HA2 -0.254 3.695 3.960 -0.018 0.000 0.217 74 G HA3 -0.254 3.695 3.960 -0.018 0.000 0.217 74 G C 1.591 176.739 174.900 0.414 0.000 1.158 74 G CA 0.773 46.239 45.100 0.609 0.000 0.771 74 G HN 0.595 nan 8.290 nan 0.000 0.545 75 A N 0.070 122.985 122.820 0.159 0.000 1.898 75 A HA 0.116 4.426 4.320 -0.018 0.000 0.216 75 A C 2.603 180.213 177.584 0.043 0.000 1.181 75 A CA 1.755 53.812 52.037 0.032 0.000 0.620 75 A CB -0.611 18.389 19.000 -0.001 0.000 0.819 75 A HN 0.245 nan 8.150 nan 0.000 0.442 76 V N -0.248 119.717 119.914 0.086 0.000 2.343 76 V HA -0.221 3.888 4.120 -0.018 0.000 0.247 76 V C 2.490 178.664 176.094 0.134 0.000 1.051 76 V CA 1.913 64.292 62.300 0.131 0.000 1.036 76 V CB -0.776 31.158 31.823 0.185 0.000 0.654 76 V HN 0.573 nan 8.190 nan 0.000 0.451 77 L N 0.075 121.415 121.223 0.195 0.000 2.046 77 L HA -0.189 4.140 4.340 -0.018 0.000 0.208 77 L C 2.481 179.413 176.870 0.103 0.000 1.077 77 L CA 2.388 57.247 54.840 0.032 0.000 0.747 77 L CB -0.959 41.119 42.059 0.033 0.000 0.896 77 L HN 0.501 nan 8.230 nan 0.000 0.432 78 C N -0.620 118.717 119.300 0.061 0.000 2.446 78 C HA -0.052 4.397 4.460 -0.018 0.000 0.277 78 C C 2.980 178.002 174.990 0.054 0.000 1.275 78 C CA 0.797 59.704 59.018 -0.184 0.000 1.727 78 C CB -1.398 25.687 27.740 -1.090 0.000 2.010 78 C HN 0.659 nan 8.230 nan 0.000 0.486 79 A N -0.120 122.733 122.820 0.057 0.000 1.972 79 A HA -0.053 4.256 4.320 -0.018 0.000 0.219 79 A C 1.969 179.664 177.584 0.184 0.000 1.169 79 A CA 1.511 53.633 52.037 0.141 0.000 0.635 79 A CB -0.646 18.396 19.000 0.070 0.000 0.810 79 A HN 0.572 nan 8.150 nan 0.000 0.446 80 L N -0.175 121.102 121.223 0.090 0.000 2.275 80 L HA -0.004 4.325 4.340 -0.018 0.000 0.215 80 L C 2.484 179.338 176.870 -0.026 0.000 1.119 80 L CA 1.480 56.337 54.840 0.030 0.000 0.790 80 L CB -0.749 41.274 42.059 -0.060 0.000 0.919 80 L HN 0.375 nan 8.230 nan 0.000 0.443 81 G N -1.301 107.465 108.800 -0.057 0.000 2.448 81 G HA2 -0.211 3.739 3.960 -0.018 0.000 0.219 81 G HA3 -0.211 3.739 3.960 -0.018 0.000 0.219 81 G C 0.452 175.092 174.900 -0.433 0.000 1.127 81 G CA 0.037 44.973 45.100 -0.272 0.000 0.766 81 G HN 0.227 nan 8.290 nan 0.000 0.552 82 F N 0.447 120.370 119.950 -0.044 0.000 2.384 82 F HA 0.346 4.863 4.527 -0.017 0.000 0.338 82 F C 0.737 176.479 175.800 -0.098 0.000 1.103 82 F CA -1.374 56.582 58.000 -0.074 0.000 1.157 82 F CB 0.978 39.923 39.000 -0.092 0.000 1.167 82 F HN -0.012 nan 8.300 nan 0.000 0.529 83 E N 3.487 123.710 120.200 0.038 0.000 2.415 83 E HA -0.054 4.285 4.350 -0.018 0.000 0.263 83 E C 0.059 176.580 176.600 -0.130 0.000 0.995 83 E CA -0.188 56.184 56.400 -0.046 0.000 0.915 83 E CB 0.284 29.951 29.700 -0.055 0.000 0.951 83 E HN 0.470 nan 8.360 nan 0.000 0.449 84 K N 2.268 122.523 120.400 -0.242 0.000 3.035 84 K HA -0.148 4.161 4.320 -0.018 0.000 0.262 84 K C -0.913 175.294 176.600 -0.655 0.000 1.024 84 K CA 1.174 57.063 56.287 -0.664 0.000 0.748 84 K CB -2.060 30.199 32.500 -0.401 0.000 1.247 84 K HN 0.584 nan 8.250 nan 0.000 0.482 85 T N 1.013 115.365 114.554 -0.336 0.000 2.794 85 T HA 0.493 4.832 4.350 -0.018 0.000 0.280 85 T C 0.148 174.878 174.700 0.051 0.000 0.987 85 T CA -0.669 61.362 62.100 -0.115 0.000 0.993 85 T CB 1.392 70.272 68.868 0.020 0.000 0.939 85 T HN 0.195 nan 8.240 nan 0.000 0.449 86 M N 5.347 125.028 119.600 0.134 0.000 2.129 86 M HA 0.464 4.934 4.480 -0.018 0.000 0.348 86 M C -2.792 173.635 176.300 0.213 0.000 1.116 86 M CA -2.291 53.167 55.300 0.262 0.000 1.022 86 M CB 1.092 33.894 32.600 0.337 0.000 1.599 86 M HN 0.139 nan 8.290 nan 0.000 0.449 87 P HA 0.130 nan 4.420 nan 0.000 0.271 87 P C -2.079 175.372 177.300 0.252 0.000 1.216 87 P CA 0.218 63.429 63.100 0.185 0.000 0.776 87 P CB 0.244 32.041 31.700 0.161 0.000 0.881 88 Y N 3.343 123.710 120.300 0.111 0.000 2.373 88 Y HA 0.498 5.038 4.550 -0.018 0.000 0.336 88 Y C -1.446 174.534 175.900 0.134 0.000 0.979 88 Y CA -0.953 57.224 58.100 0.128 0.000 1.080 88 Y CB 1.394 39.932 38.460 0.130 0.000 1.190 88 Y HN 0.052 nan 8.280 nan 0.000 0.446 89 V N 6.205 126.202 119.914 0.140 0.000 2.409 89 V HA 0.223 4.332 4.120 -0.018 0.000 0.291 89 V C -0.698 175.502 176.094 0.177 0.000 1.020 89 V CA -0.829 61.606 62.300 0.226 0.000 0.848 89 V CB 1.085 33.050 31.823 0.237 0.000 0.990 89 V HN 0.826 nan 8.190 nan 0.000 0.430 90 H N 3.317 122.539 119.070 0.253 0.000 2.742 90 H HA 0.668 5.213 4.556 -0.018 0.000 0.302 90 H C 0.416 175.836 175.328 0.153 0.000 1.069 90 H CA 1.475 57.669 56.048 0.243 0.000 1.446 90 H CB 0.722 30.624 29.762 0.233 0.000 1.462 90 H HN 1.051 nan 8.280 nan 0.000 0.499 91 G N 2.262 110.929 108.800 -0.222 0.000 2.278 91 G HA2 -0.015 3.934 3.960 -0.018 0.000 0.265 91 G HA3 -0.015 3.934 3.960 -0.018 0.000 0.265 91 G C -1.097 173.765 174.900 -0.064 0.000 1.329 91 G CA -0.481 44.580 45.100 -0.065 0.000 1.017 91 G HN 0.731 nan 8.290 nan 0.000 0.472 92 S N 0.169 115.863 115.700 -0.010 0.000 2.580 92 S HA 0.375 4.834 4.470 -0.018 0.000 0.274 92 S C 1.525 176.099 174.600 -0.043 0.000 1.329 92 S CA 0.461 58.646 58.200 -0.024 0.000 1.036 92 S CB 1.562 64.759 63.200 -0.005 0.000 0.919 92 S HN 1.023 nan 8.310 nan 0.000 0.515 93 Q N 2.049 121.811 119.800 -0.064 0.000 2.224 93 Q HA -0.016 4.313 4.340 -0.018 0.000 0.203 93 Q C 1.865 177.786 176.000 -0.132 0.000 0.970 93 Q CA 1.321 57.071 55.803 -0.088 0.000 0.865 93 Q CB -0.843 27.847 28.738 -0.081 0.000 0.922 93 Q HN 0.832 nan 8.270 nan 0.000 0.445 94 G N 0.876 109.600 108.800 -0.127 0.000 2.462 94 G HA2 -0.246 3.703 3.960 -0.018 0.000 0.220 94 G HA3 -0.246 3.703 3.960 -0.018 0.000 0.220 94 G C 1.321 176.083 174.900 -0.229 0.000 1.121 94 G CA 0.914 45.902 45.100 -0.186 0.000 0.758 94 G HN 0.496 nan 8.290 nan 0.000 0.559 95 C N -0.142 119.021 119.300 -0.227 0.000 2.446 95 C HA 0.022 4.471 4.460 -0.018 0.000 0.277 95 C C 2.994 177.345 174.990 -1.065 0.000 1.275 95 C CA 0.548 59.244 59.018 -0.535 0.000 1.727 95 C CB -0.925 26.648 27.740 -0.280 0.000 2.010 95 C HN 0.294 nan 8.230 nan 0.000 0.486 96 V N 1.681 121.316 119.914 -0.465 0.000 2.343 96 V HA -0.201 3.908 4.120 -0.018 0.000 0.247 96 V C 2.767 178.767 176.094 -0.157 0.000 1.051 96 V CA 2.202 64.398 62.300 -0.174 0.000 1.036 96 V CB -1.322 30.498 31.823 -0.004 0.000 0.654 96 V HN 0.594 nan 8.190 nan 0.000 0.451 97 A N -0.979 121.707 122.820 -0.224 0.000 1.902 97 A HA -0.232 4.077 4.320 -0.018 0.000 0.217 97 A C 2.101 179.578 177.584 -0.180 0.000 1.181 97 A CA 1.918 53.831 52.037 -0.207 0.000 0.623 97 A CB -0.747 18.062 19.000 -0.318 0.000 0.818 97 A HN 0.536 nan 8.150 nan 0.000 0.443 98 Y N -0.894 119.267 120.300 -0.232 0.000 2.200 98 Y HA -0.140 4.399 4.550 -0.018 0.000 0.290 98 Y C 2.180 178.048 175.900 -0.053 0.000 1.137 98 Y CA 1.184 59.173 58.100 -0.184 0.000 1.163 98 Y CB -0.818 37.470 38.460 -0.287 0.000 0.988 98 Y HN 0.354 nan 8.280 nan 0.000 0.518 99 F N -0.271 119.785 119.950 0.177 0.000 2.134 99 F HA -0.150 4.366 4.527 -0.019 0.000 0.299 99 F C 2.302 178.234 175.800 0.221 0.000 1.097 99 F CA 1.075 59.153 58.000 0.130 0.000 1.264 99 F CB -1.205 37.903 39.000 0.181 0.000 1.001 99 F HN -0.082 nan 8.300 nan 0.000 0.479 100 R N 0.062 120.787 120.500 0.375 0.000 2.081 100 R HA -0.103 4.227 4.340 -0.018 0.000 0.235 100 R C 2.334 178.803 176.300 0.280 0.000 1.131 100 R CA 1.632 57.929 56.100 0.328 0.000 0.960 100 R CB -0.803 29.612 30.300 0.191 0.000 0.856 100 R HN 0.179 nan 8.270 nan 0.000 0.436 101 S N 0.226 116.045 115.700 0.198 0.000 2.368 101 S HA -0.166 4.294 4.470 -0.018 0.000 0.225 101 S C 1.646 176.360 174.600 0.190 0.000 1.030 101 S CA 1.052 59.340 58.200 0.147 0.000 0.999 101 S CB -0.391 62.868 63.200 0.099 0.000 0.844 101 S HN 0.308 nan 8.310 nan 0.000 0.459 102 Y N 1.163 121.523 120.300 0.100 0.000 2.181 102 Y HA -0.129 4.414 4.550 -0.013 0.000 0.288 102 Y C 1.895 177.944 175.900 0.250 0.000 1.146 102 Y CA 1.059 59.220 58.100 0.101 0.000 1.164 102 Y CB -0.449 38.035 38.460 0.041 0.000 0.982 102 Y HN 0.165 nan 8.280 nan 0.000 0.515 103 F N 0.197 120.448 119.950 0.501 0.000 2.146 103 F HA -0.198 4.317 4.527 -0.020 0.000 0.298 103 F C 2.242 178.270 175.800 0.381 0.000 1.096 103 F CA 1.174 59.473 58.000 0.497 0.000 1.275 103 F CB -1.084 38.225 39.000 0.516 0.000 1.008 103 F HN 0.085 nan 8.300 nan 0.000 0.480 104 N N 0.359 119.305 118.700 0.410 0.000 2.120 104 N HA -0.153 4.577 4.740 -0.018 0.000 0.188 104 N C 1.991 177.566 175.510 0.109 0.000 1.024 104 N CA 1.156 54.338 53.050 0.221 0.000 0.852 104 N CB -0.346 38.210 38.487 0.114 0.000 1.003 104 N HN 0.290 nan 8.380 nan 0.000 0.424 105 R N -0.490 120.020 120.500 0.017 0.000 2.075 105 R HA -0.100 4.229 4.340 -0.018 0.000 0.232 105 R C 2.091 178.437 176.300 0.076 0.000 1.126 105 R CA 1.219 57.231 56.100 -0.148 0.000 0.963 105 R CB -0.485 29.397 30.300 -0.697 0.000 0.858 105 R HN 0.431 nan 8.270 nan 0.000 0.435 106 H N -0.111 119.081 119.070 0.204 0.000 2.357 106 H HA -0.070 4.475 4.556 -0.018 0.000 0.301 106 H C 1.229 176.358 175.328 -0.331 0.000 1.082 106 H CA 1.646 57.690 56.048 -0.007 0.000 1.342 106 H CB 0.012 29.701 29.762 -0.122 0.000 1.389 106 H HN 0.073 nan 8.280 nan 0.000 0.511 107 F N 0.087 119.929 119.950 -0.179 0.000 2.754 107 F HA 0.269 4.786 4.527 -0.016 0.000 0.297 107 F C 0.971 176.496 175.800 -0.458 0.000 1.122 107 F CA 0.391 58.050 58.000 -0.568 0.000 1.400 107 F CB 0.120 39.014 39.000 -0.178 0.000 1.117 107 F HN 0.005 nan 8.300 nan 0.000 0.587 108 R N 0.930 121.377 120.500 -0.089 0.000 3.516 108 R HA -0.181 4.149 4.340 -0.018 0.000 0.271 108 R C -0.793 175.528 176.300 0.035 0.000 1.098 108 R CA 0.593 56.655 56.100 -0.063 0.000 0.732 108 R CB -1.760 28.451 30.300 -0.150 0.000 1.152 108 R HN 0.255 nan 8.270 nan 0.000 0.455 109 E N -0.179 120.069 120.200 0.080 0.000 2.367 109 E HA 0.380 4.719 4.350 -0.018 0.000 0.273 109 E C -2.486 174.165 176.600 0.084 0.000 0.903 109 E CA -2.097 54.353 56.400 0.083 0.000 0.764 109 E CB 2.091 31.835 29.700 0.073 0.000 1.252 109 E HN -0.122 nan 8.360 nan 0.000 0.446 110 P HA 0.145 nan 4.420 nan 0.000 0.271 110 P C -0.459 176.898 177.300 0.095 0.000 1.218 110 P CA -0.258 62.882 63.100 0.066 0.000 0.780 110 P CB 0.700 32.429 31.700 0.048 0.000 0.901 111 V N 2.236 122.217 119.914 0.111 0.000 2.444 111 V HA 0.237 4.346 4.120 -0.018 0.000 0.294 111 V C 0.126 176.286 176.094 0.110 0.000 1.022 111 V CA -0.399 61.980 62.300 0.132 0.000 0.850 111 V CB 1.720 33.694 31.823 0.252 0.000 0.992 111 V HN 0.477 nan 8.190 nan 0.000 0.426 112 S N 3.403 119.152 115.700 0.082 0.000 2.429 112 S HA 0.648 5.107 4.470 -0.018 0.000 0.302 112 S C -0.488 174.151 174.600 0.064 0.000 1.115 112 S CA -0.445 57.775 58.200 0.034 0.000 1.095 112 S CB 1.189 64.375 63.200 -0.024 0.000 0.987 112 S HN 0.887 nan 8.310 nan 0.000 0.474 113 C N 3.737 123.061 119.300 0.041 0.000 3.082 113 C HA 0.817 5.267 4.460 -0.018 0.000 0.324 113 C C -0.916 174.085 174.990 0.018 0.000 1.210 113 C CA -0.416 58.654 59.018 0.087 0.000 1.366 113 C CB 0.610 28.463 27.740 0.190 0.000 1.756 113 C HN 0.858 nan 8.230 nan 0.000 0.485 114 V N 2.098 122.015 119.914 0.004 0.000 3.040 114 V HA 0.983 5.092 4.120 -0.018 0.000 0.312 114 V C -0.491 175.463 176.094 -0.234 0.000 1.115 114 V CA -0.215 62.030 62.300 -0.091 0.000 0.998 114 V CB 1.668 33.455 31.823 -0.060 0.000 1.042 114 V HN 1.132 nan 8.190 nan 0.000 0.433 115 S N 0.313 115.858 115.700 -0.259 0.000 2.570 115 S HA 0.564 5.023 4.470 -0.018 0.000 0.286 115 S C 0.020 174.413 174.600 -0.344 0.000 1.099 115 S CA 0.101 58.113 58.200 -0.313 0.000 0.913 115 S CB 1.997 65.112 63.200 -0.141 0.000 1.085 115 S HN 1.083 nan 8.310 nan 0.000 0.480 116 D N 1.015 121.221 120.400 -0.324 0.000 2.340 116 D HA 0.130 4.760 4.640 -0.018 0.000 0.220 116 D C 0.327 176.573 176.300 -0.091 0.000 1.039 116 D CA 0.396 54.313 54.000 -0.137 0.000 0.866 116 D CB -0.420 40.410 40.800 0.049 0.000 0.913 116 D HN 0.516 nan 8.370 nan 0.000 0.523 117 S N -0.574 115.062 115.700 -0.108 0.000 3.711 117 S HA -0.234 4.225 4.470 -0.018 0.000 0.374 117 S C 0.198 174.767 174.600 -0.053 0.000 0.969 117 S CA 0.130 58.289 58.200 -0.070 0.000 1.198 117 S CB -2.233 60.941 63.200 -0.045 0.000 0.903 117 S HN 0.467 nan 8.310 nan 0.000 0.493 118 M N 1.911 121.467 119.600 -0.073 0.000 2.238 118 M HA 0.148 4.617 4.480 -0.018 0.000 0.350 118 M C 1.147 177.440 176.300 -0.011 0.000 1.321 118 M CA 0.534 55.812 55.300 -0.037 0.000 1.097 118 M CB 0.276 32.845 32.600 -0.053 0.000 1.713 118 M HN 0.472 nan 8.290 nan 0.000 0.455 119 T N -0.710 113.849 114.554 0.009 0.000 2.893 119 T HA 0.205 4.544 4.350 -0.018 0.000 0.279 119 T C 0.906 175.605 174.700 -0.001 0.000 0.991 119 T CA -0.942 61.163 62.100 0.008 0.000 0.950 119 T CB 1.119 69.999 68.868 0.019 0.000 1.223 119 T HN 0.736 nan 8.240 nan 0.000 0.585 120 E N 0.707 120.899 120.200 -0.013 0.000 2.077 120 E HA -0.228 4.112 4.350 -0.018 0.000 0.193 120 E C 1.512 178.060 176.600 -0.088 0.000 0.989 120 E CA 1.938 58.314 56.400 -0.039 0.000 0.800 120 E CB -0.264 29.416 29.700 -0.032 0.000 0.746 120 E HN 0.794 nan 8.360 nan 0.000 0.452 121 D N 0.140 120.503 120.400 -0.062 0.000 2.144 121 D HA -0.146 4.483 4.640 -0.018 0.000 0.200 121 D C 1.832 178.017 176.300 -0.192 0.000 0.978 121 D CA 1.223 55.142 54.000 -0.135 0.000 0.833 121 D CB -0.318 40.565 40.800 0.138 0.000 0.961 121 D HN 0.248 nan 8.370 nan 0.000 0.470 122 A N 0.625 123.461 122.820 0.027 0.000 2.067 122 A HA 0.209 4.519 4.320 -0.018 0.000 0.219 122 A C 2.342 179.936 177.584 0.017 0.000 1.158 122 A CA 1.495 53.597 52.037 0.109 0.000 0.661 122 A CB -0.817 18.239 19.000 0.095 0.000 0.801 122 A HN 0.338 nan 8.150 nan 0.000 0.452 123 A N -0.022 122.762 122.820 -0.060 0.000 1.898 123 A HA 0.028 4.337 4.320 -0.018 0.000 0.216 123 A C 2.376 179.893 177.584 -0.112 0.000 1.181 123 A CA 1.975 53.982 52.037 -0.049 0.000 0.620 123 A CB -1.161 17.808 19.000 -0.051 0.000 0.819 123 A HN 1.163 nan 8.150 nan 0.000 0.442 124 V N -2.211 117.524 119.914 -0.298 0.000 2.307 124 V HA -0.177 3.932 4.120 -0.018 0.000 0.245 124 V C 2.219 178.167 176.094 -0.243 0.000 1.045 124 V CA 2.243 64.340 62.300 -0.339 0.000 1.024 124 V CB -1.204 30.315 31.823 -0.506 0.000 0.651 124 V HN 0.370 nan 8.190 nan 0.000 0.449 125 F N 2.409 122.382 119.950 0.039 0.000 2.113 125 F HA 0.540 5.056 4.527 -0.018 0.000 0.297 125 F C 1.591 177.426 175.800 0.058 0.000 1.103 125 F CA 0.819 58.840 58.000 0.034 0.000 1.248 125 F CB -1.328 37.679 39.000 0.012 0.000 0.999 125 F HN 0.686 nan 8.300 nan 0.000 0.475 126 G N -1.404 107.554 108.800 0.263 0.000 2.354 126 G HA2 0.272 4.221 3.960 -0.018 0.000 0.582 126 G HA3 0.272 4.221 3.960 -0.018 0.000 0.582 126 G C 0.362 175.431 174.900 0.281 0.000 1.316 126 G CA -0.601 44.666 45.100 0.277 0.000 0.995 126 G HN 0.465 nan 8.290 nan 0.000 0.573 127 G N -0.905 108.177 108.800 0.471 0.000 3.233 127 G HA2 0.326 4.275 3.960 -0.018 0.000 0.227 127 G HA3 0.326 4.275 3.960 -0.018 0.000 0.227 127 G C 1.150 176.150 174.900 0.166 0.000 1.175 127 G CA 1.350 46.764 45.100 0.523 0.000 0.781 127 G HN 0.733 nan 8.290 nan 0.000 0.542 128 Q N 0.185 119.699 119.800 -0.476 0.000 2.084 128 Q HA -0.129 4.200 4.340 -0.018 0.000 0.202 128 Q C 2.485 178.258 176.000 -0.378 0.000 0.978 128 Q CA 1.692 56.995 55.803 -0.833 0.000 0.844 128 Q CB -0.148 28.105 28.738 -0.808 0.000 0.898 128 Q HN 0.412 nan 8.270 nan 0.000 0.426 129 Q N 0.129 119.797 119.800 -0.221 0.000 2.079 129 Q HA -0.058 4.272 4.340 -0.018 0.000 0.200 129 Q C 1.557 177.473 176.000 -0.140 0.000 0.974 129 Q CA 1.978 57.667 55.803 -0.190 0.000 0.840 129 Q CB -0.183 28.483 28.738 -0.120 0.000 0.898 129 Q HN 0.579 nan 8.270 nan 0.000 0.430 130 N N -0.537 118.141 118.700 -0.038 0.000 2.120 130 N HA -0.193 4.536 4.740 -0.018 0.000 0.188 130 N C 1.666 177.230 175.510 0.090 0.000 1.024 130 N CA 1.537 54.600 53.050 0.022 0.000 0.852 130 N CB -0.222 38.278 38.487 0.022 0.000 1.003 130 N HN 0.274 nan 8.380 nan 0.000 0.424 131 M N 1.870 121.553 119.600 0.138 0.000 2.132 131 M HA -0.060 4.409 4.480 -0.018 0.000 0.263 131 M C 1.759 178.029 176.300 -0.049 0.000 1.065 131 M CA 1.601 57.013 55.300 0.185 0.000 1.122 131 M CB -0.036 32.699 32.600 0.225 0.000 1.365 131 M HN -0.110 nan 8.290 nan 0.000 0.411 132 K N -0.130 120.099 120.400 -0.285 0.000 2.025 132 K HA -0.121 4.188 4.320 -0.018 0.000 0.207 132 K C 1.718 178.040 176.600 -0.464 0.000 1.049 132 K CA 1.593 57.497 56.287 -0.639 0.000 0.933 132 K CB -0.309 31.302 32.500 -1.481 0.000 0.714 132 K HN 0.360 nan 8.250 nan 0.000 0.438 133 D N 0.052 120.274 120.400 -0.298 0.000 2.117 133 D HA -0.095 4.534 4.640 -0.018 0.000 0.198 133 D C 2.023 178.362 176.300 0.066 0.000 0.982 133 D CA 1.357 55.335 54.000 -0.038 0.000 0.828 133 D CB -0.466 40.328 40.800 -0.010 0.000 0.967 133 D HN 0.337 nan 8.370 nan 0.000 0.464 134 G N 1.027 109.891 108.800 0.106 0.000 2.440 134 G HA2 -0.209 3.741 3.960 -0.018 0.000 0.218 134 G HA3 -0.209 3.741 3.960 -0.018 0.000 0.218 134 G C 1.828 176.934 174.900 0.342 0.000 1.154 134 G CA 0.327 45.584 45.100 0.260 0.000 0.767 134 G HN 0.233 nan 8.290 nan 0.000 0.552 135 L N -0.226 121.109 121.223 0.185 0.000 2.056 135 L HA -0.082 4.248 4.340 -0.018 0.000 0.207 135 L C 2.990 179.896 176.870 0.059 0.000 1.078 135 L CA 1.535 56.411 54.840 0.060 0.000 0.749 135 L CB -0.394 41.622 42.059 -0.071 0.000 0.901 135 L HN 0.340 nan 8.230 nan 0.000 0.433 136 Q N 0.052 119.909 119.800 0.095 0.000 2.079 136 Q HA -0.193 4.136 4.340 -0.018 0.000 0.200 136 Q C 1.964 178.006 176.000 0.070 0.000 0.974 136 Q CA 1.510 57.374 55.803 0.103 0.000 0.840 136 Q CB 0.136 29.026 28.738 0.253 0.000 0.898 136 Q HN 0.448 nan 8.270 nan 0.000 0.430 137 N N 0.298 119.056 118.700 0.097 0.000 2.142 137 N HA -0.152 4.577 4.740 -0.018 0.000 0.186 137 N C 1.916 177.466 175.510 0.067 0.000 1.023 137 N CA 1.274 54.365 53.050 0.069 0.000 0.852 137 N CB -0.877 37.658 38.487 0.080 0.000 0.998 137 N HN 0.364 nan 8.380 nan 0.000 0.424 138 C N 1.605 121.001 119.300 0.160 0.000 2.429 138 C HA -0.010 4.439 4.460 -0.018 0.000 0.277 138 C C 2.598 177.699 174.990 0.185 0.000 1.262 138 C CA 0.847 60.023 59.018 0.262 0.000 1.733 138 C CB -0.806 27.171 27.740 0.395 0.000 2.010 138 C HN 0.391 nan 8.230 nan 0.000 0.483 139 K N 0.343 120.789 120.400 0.076 0.000 2.057 139 K HA -0.059 4.250 4.320 -0.018 0.000 0.206 139 K C 2.240 178.831 176.600 -0.015 0.000 1.050 139 K CA 1.511 57.788 56.287 -0.016 0.000 0.935 139 K CB -0.366 31.975 32.500 -0.264 0.000 0.715 139 K HN 0.539 nan 8.250 nan 0.000 0.439 140 A N 0.574 123.372 122.820 -0.036 0.000 1.877 140 A HA -0.129 4.180 4.320 -0.018 0.000 0.216 140 A C 2.166 179.698 177.584 -0.087 0.000 1.186 140 A CA 2.195 54.202 52.037 -0.049 0.000 0.620 140 A CB -0.992 17.982 19.000 -0.045 0.000 0.822 140 A HN 0.431 nan 8.150 nan 0.000 0.443 141 T N -1.375 113.075 114.554 -0.174 0.000 2.777 141 T HA -0.097 4.243 4.350 -0.018 0.000 0.266 141 T C 1.386 175.764 174.700 -0.538 0.000 1.040 141 T CA 1.735 63.581 62.100 -0.423 0.000 1.141 141 T CB -0.365 68.084 68.868 -0.699 0.000 0.868 141 T HN 0.563 nan 8.240 nan 0.000 0.444 142 Y N 0.599 120.968 120.300 0.116 0.000 2.458 142 Y HA 0.338 4.878 4.550 -0.017 0.000 0.256 142 Y C 0.797 176.837 175.900 0.233 0.000 1.159 142 Y CA -0.763 57.430 58.100 0.155 0.000 1.261 142 Y CB 0.139 38.707 38.460 0.181 0.000 1.119 142 Y HN -0.070 nan 8.280 nan 0.000 0.524 143 K N -0.622 119.929 120.400 0.252 0.000 3.035 143 K HA -0.178 4.132 4.320 -0.018 0.000 0.262 143 K C -2.750 174.029 176.600 0.298 0.000 1.024 143 K CA 0.465 56.894 56.287 0.237 0.000 0.748 143 K CB -2.074 30.539 32.500 0.188 0.000 1.247 143 K HN 0.361 nan 8.250 nan 0.000 0.482 144 P HA 0.109 nan 4.420 nan 0.000 0.275 144 P C 0.368 177.760 177.300 0.153 0.000 1.227 144 P CA -0.028 63.146 63.100 0.123 0.000 0.781 144 P CB 0.770 32.625 31.700 0.259 0.000 0.906 145 D N 1.315 121.664 120.400 -0.084 0.000 2.117 145 D HA -0.018 4.611 4.640 -0.018 0.000 0.198 145 D C 0.932 177.026 176.300 -0.343 0.000 0.982 145 D CA 1.649 55.598 54.000 -0.085 0.000 0.828 145 D CB 0.033 40.748 40.800 -0.140 0.000 0.967 145 D HN 0.398 nan 8.370 nan 0.000 0.464 146 M N 0.084 119.517 119.600 -0.278 0.000 2.530 146 M HA 0.438 4.907 4.480 -0.018 0.000 0.307 146 M C -1.757 174.498 176.300 -0.075 0.000 1.161 146 M CA -0.535 54.541 55.300 -0.374 0.000 0.903 146 M CB 2.487 34.931 32.600 -0.260 0.000 1.711 146 M HN -0.285 nan 8.290 nan 0.000 0.451 147 I N 3.526 124.094 120.570 -0.003 0.000 2.418 147 I HA 0.563 4.723 4.170 -0.018 0.000 0.287 147 I C -0.676 175.428 176.117 -0.021 0.000 1.008 147 I CA -0.778 60.597 61.300 0.126 0.000 1.104 147 I CB 1.962 40.123 38.000 0.268 0.000 1.264 147 I HN 0.843 nan 8.210 nan 0.000 0.438 148 A N 7.063 129.884 122.820 0.001 0.000 2.273 148 A HA 0.674 4.983 4.320 -0.018 0.000 0.315 148 A C -0.483 177.120 177.584 0.031 0.000 1.256 148 A CA -0.471 51.523 52.037 -0.071 0.000 0.851 148 A CB 0.816 19.743 19.000 -0.121 0.000 1.172 148 A HN 0.442 nan 8.150 nan 0.000 0.508 149 V N 2.856 122.776 119.914 0.010 0.000 2.546 149 V HA 0.529 4.638 4.120 -0.018 0.000 0.284 149 V C 0.411 176.556 176.094 0.085 0.000 1.050 149 V CA 0.011 62.370 62.300 0.100 0.000 0.981 149 V CB 1.008 32.852 31.823 0.034 0.000 0.990 149 V HN 0.987 nan 8.190 nan 0.000 0.474 150 S N 2.359 118.145 115.700 0.144 0.000 2.667 150 S HA 0.868 5.327 4.470 -0.018 0.000 0.292 150 S C -0.362 174.326 174.600 0.147 0.000 1.126 150 S CA -0.896 57.358 58.200 0.089 0.000 0.881 150 S CB 2.247 65.492 63.200 0.074 0.000 1.132 150 S HN 0.887 nan 8.310 nan 0.000 0.492 151 T N -1.132 113.489 114.554 0.111 0.000 2.900 151 T HA 0.731 5.070 4.350 -0.018 0.000 0.295 151 T C -0.146 174.648 174.700 0.157 0.000 1.044 151 T CA -0.842 61.358 62.100 0.167 0.000 0.995 151 T CB 1.225 70.169 68.868 0.127 0.000 1.072 151 T HN 0.783 nan 8.240 nan 0.000 0.473 152 T N -1.200 113.466 114.554 0.186 0.000 2.899 152 T HA 0.250 4.590 4.350 -0.018 0.000 0.284 152 T C 1.996 176.785 174.700 0.148 0.000 1.004 152 T CA -0.365 61.840 62.100 0.174 0.000 1.043 152 T CB 0.334 69.300 68.868 0.163 0.000 1.013 152 T HN 1.123 nan 8.240 nan 0.000 0.518 153 C N 2.218 121.602 119.300 0.140 0.000 2.403 153 C HA -0.111 4.338 4.460 -0.018 0.000 0.282 153 C C 2.536 177.664 174.990 0.230 0.000 1.297 153 C CA 0.738 59.872 59.018 0.193 0.000 1.785 153 C CB -1.833 26.066 27.740 0.265 0.000 1.963 153 C HN 0.915 nan 8.230 nan 0.000 0.507 154 M N 2.135 121.835 119.600 0.166 0.000 2.132 154 M HA -0.037 4.433 4.480 -0.018 0.000 0.263 154 M C 2.547 178.942 176.300 0.158 0.000 1.065 154 M CA 2.248 57.631 55.300 0.138 0.000 1.122 154 M CB -0.519 32.137 32.600 0.093 0.000 1.365 154 M HN 0.472 nan 8.290 nan 0.000 0.411 155 A N 0.491 123.418 122.820 0.179 0.000 1.902 155 A HA -0.156 4.154 4.320 -0.018 0.000 0.217 155 A C 1.884 179.593 177.584 0.209 0.000 1.181 155 A CA 1.668 53.842 52.037 0.228 0.000 0.623 155 A CB -0.708 18.493 19.000 0.334 0.000 0.818 155 A HN 0.572 nan 8.150 nan 0.000 0.443 156 E N -0.149 120.178 120.200 0.212 0.000 2.077 156 E HA -0.113 4.226 4.350 -0.018 0.000 0.193 156 E C 2.226 178.983 176.600 0.262 0.000 0.989 156 E CA 1.303 57.838 56.400 0.226 0.000 0.800 156 E CB -0.609 29.191 29.700 0.167 0.000 0.746 156 E HN 0.372 nan 8.360 nan 0.000 0.452 157 V N 2.367 122.448 119.914 0.278 0.000 2.358 157 V HA -0.218 3.891 4.120 -0.018 0.000 0.246 157 V C 2.515 178.676 176.094 0.113 0.000 1.047 157 V CA 1.688 64.096 62.300 0.180 0.000 1.035 157 V CB -0.635 31.259 31.823 0.118 0.000 0.658 157 V HN 0.346 nan 8.190 nan 0.000 0.452 158 I N -0.699 119.940 120.570 0.115 0.000 2.614 158 I HA 0.177 4.336 4.170 -0.018 0.000 0.258 158 I C 1.474 177.647 176.117 0.094 0.000 1.189 158 I CA 1.208 62.564 61.300 0.094 0.000 1.462 158 I CB -0.740 37.323 38.000 0.104 0.000 1.092 158 I HN 0.415 nan 8.210 nan 0.000 0.442 159 G N 1.888 110.749 108.800 0.102 0.000 2.204 159 G HA2 -0.207 3.742 3.960 -0.018 0.000 0.244 159 G HA3 -0.207 3.742 3.960 -0.018 0.000 0.244 159 G C -0.488 174.424 174.900 0.021 0.000 1.062 159 G CA 0.082 45.219 45.100 0.062 0.000 0.798 159 G HN 0.513 nan 8.290 nan 0.000 0.496 160 D N 0.509 120.917 120.400 0.013 0.000 2.414 160 D HA 0.329 4.958 4.640 -0.018 0.000 0.242 160 D C 0.192 176.201 176.300 -0.484 0.000 1.129 160 D CA 0.197 54.061 54.000 -0.228 0.000 0.885 160 D CB 1.067 41.749 40.800 -0.197 0.000 1.198 160 D HN 0.220 nan 8.370 nan 0.000 0.437 161 D N 2.399 122.279 120.400 -0.865 0.000 2.313 161 D HA 0.083 4.712 4.640 -0.018 0.000 0.239 161 D C 1.117 176.849 176.300 -0.948 0.000 1.142 161 D CA -0.346 53.308 54.000 -0.576 0.000 0.847 161 D CB 0.925 41.530 40.800 -0.324 0.000 1.082 161 D HN 0.266 nan 8.370 nan 0.000 0.480 162 L N 3.787 124.650 121.223 -0.599 0.000 2.056 162 L HA -0.131 4.198 4.340 -0.018 0.000 0.207 162 L C 2.110 178.511 176.870 -0.782 0.000 1.078 162 L CA 0.856 55.264 54.840 -0.720 0.000 0.749 162 L CB -0.315 41.318 42.059 -0.710 0.000 0.901 162 L HN 0.450 nan 8.230 nan 0.000 0.433 163 N N -0.077 118.118 118.700 -0.842 0.000 2.142 163 N HA -0.162 4.567 4.740 -0.018 0.000 0.186 163 N C 1.803 177.114 175.510 -0.332 0.000 1.023 163 N CA 1.337 53.911 53.050 -0.793 0.000 0.852 163 N CB 0.004 38.231 38.487 -0.433 0.000 0.998 163 N HN 0.272 nan 8.380 nan 0.000 0.424 164 A N -0.284 122.423 122.820 -0.189 0.000 1.898 164 A HA -0.023 4.286 4.320 -0.018 0.000 0.216 164 A C 1.806 179.477 177.584 0.144 0.000 1.181 164 A CA 0.931 52.969 52.037 0.002 0.000 0.620 164 A CB -0.916 18.128 19.000 0.072 0.000 0.819 164 A HN 0.347 nan 8.150 nan 0.000 0.442 165 F N 0.021 119.858 119.950 -0.187 0.000 2.134 165 F HA -0.076 4.440 4.527 -0.018 0.000 0.299 165 F C 2.191 177.886 175.800 -0.175 0.000 1.097 165 F CA 0.471 58.368 58.000 -0.172 0.000 1.264 165 F CB -0.875 37.997 39.000 -0.214 0.000 1.001 165 F HN 0.117 nan 8.300 nan 0.000 0.479 166 I N -0.209 120.344 120.570 -0.028 0.000 2.252 166 I HA -0.296 3.863 4.170 -0.018 0.000 0.245 166 I C 2.121 178.217 176.117 -0.035 0.000 1.102 166 I CA 0.977 62.229 61.300 -0.081 0.000 1.385 166 I CB -0.401 37.488 38.000 -0.185 0.000 1.064 166 I HN 0.082 nan 8.210 nan 0.000 0.414 167 N N 1.043 119.718 118.700 -0.042 0.000 2.142 167 N HA -0.146 4.584 4.740 -0.018 0.000 0.186 167 N C 1.468 176.985 175.510 0.012 0.000 1.023 167 N CA 1.393 54.437 53.050 -0.011 0.000 0.852 167 N CB -0.616 37.858 38.487 -0.022 0.000 0.998 167 N HN 0.466 nan 8.380 nan 0.000 0.424 168 N N 0.080 118.787 118.700 0.012 0.000 2.309 168 N HA -0.010 4.719 4.740 -0.018 0.000 0.182 168 N C 1.520 177.050 175.510 0.033 0.000 1.018 168 N CA 0.619 53.678 53.050 0.014 0.000 0.876 168 N CB 0.079 38.558 38.487 -0.014 0.000 0.972 168 N HN 0.089 nan 8.380 nan 0.000 0.434 169 S N 0.977 116.684 115.700 0.013 0.000 2.368 169 S HA -0.054 4.405 4.470 -0.018 0.000 0.224 169 S C 1.690 176.383 174.600 0.154 0.000 1.029 169 S CA 0.976 59.207 58.200 0.051 0.000 0.988 169 S CB -0.012 63.168 63.200 -0.033 0.000 0.838 169 S HN 0.294 nan 8.310 nan 0.000 0.462 170 K N 1.264 121.717 120.400 0.088 0.000 2.057 170 K HA -0.060 4.249 4.320 -0.018 0.000 0.206 170 K C 2.285 178.925 176.600 0.068 0.000 1.050 170 K CA 0.991 57.327 56.287 0.080 0.000 0.935 170 K CB -0.144 32.395 32.500 0.064 0.000 0.715 170 K HN 0.234 nan 8.250 nan 0.000 0.439 171 K N 1.690 122.125 120.400 0.058 0.000 2.057 171 K HA -0.190 4.119 4.320 -0.018 0.000 0.207 171 K C 1.616 178.246 176.600 0.051 0.000 1.049 171 K CA 1.602 57.914 56.287 0.042 0.000 0.931 171 K CB 0.075 32.594 32.500 0.033 0.000 0.714 171 K HN 0.104 nan 8.250 nan 0.000 0.440 172 E N -1.123 119.136 120.200 0.099 0.000 2.427 172 E HA -0.030 4.309 4.350 -0.018 0.000 0.196 172 E C 0.572 177.190 176.600 0.029 0.000 1.028 172 E CA 0.507 56.977 56.400 0.115 0.000 0.864 172 E CB 0.182 30.044 29.700 0.270 0.000 0.813 172 E HN 0.676 nan 8.360 nan 0.000 0.514 173 G N -0.015 108.808 108.800 0.039 0.000 2.141 173 G HA2 -0.283 3.666 3.960 -0.018 0.000 0.231 173 G HA3 -0.283 3.666 3.960 -0.018 0.000 0.231 173 G C 0.500 175.318 174.900 -0.137 0.000 0.984 173 G CA 0.164 45.225 45.100 -0.064 0.000 0.660 173 G HN 0.281 nan 8.290 nan 0.000 0.525 174 F N 0.665 120.593 119.950 -0.037 0.000 2.146 174 F HA 0.281 4.798 4.527 -0.018 0.000 0.298 174 F C 1.865 177.624 175.800 -0.068 0.000 1.096 174 F CA 1.839 59.811 58.000 -0.046 0.000 1.275 174 F CB 0.053 39.029 39.000 -0.040 0.000 1.008 174 F HN 0.492 nan 8.300 nan 0.000 0.480 175 I N -3.857 116.775 120.570 0.102 0.000 2.934 175 I HA 0.548 4.707 4.170 -0.018 0.000 0.306 175 I C -2.903 173.220 176.117 0.010 0.000 1.110 175 I CA -2.663 58.625 61.300 -0.021 0.000 1.019 175 I CB 1.780 39.726 38.000 -0.090 0.000 1.227 175 I HN -0.374 nan 8.210 nan 0.000 0.434 176 P HA 0.074 nan 4.420 nan 0.000 0.270 176 P C -0.135 177.232 177.300 0.112 0.000 1.223 176 P CA -0.008 63.132 63.100 0.067 0.000 0.785 176 P CB 0.574 32.336 31.700 0.103 0.000 0.923 177 D N 0.988 121.438 120.400 0.084 0.000 2.117 177 D HA -0.150 4.479 4.640 -0.018 0.000 0.198 177 D C 1.310 177.668 176.300 0.096 0.000 0.982 177 D CA 1.305 55.350 54.000 0.075 0.000 0.828 177 D CB 0.180 41.005 40.800 0.042 0.000 0.967 177 D HN 0.440 nan 8.370 nan 0.000 0.464 178 E N -0.293 119.968 120.200 0.102 0.000 2.204 178 E HA -0.130 4.210 4.350 -0.018 0.000 0.194 178 E C 0.658 177.348 176.600 0.150 0.000 0.989 178 E CA -0.117 56.344 56.400 0.102 0.000 0.824 178 E CB -0.104 29.646 29.700 0.082 0.000 0.756 178 E HN 0.216 nan 8.360 nan 0.000 0.477 179 F N 3.649 123.626 119.950 0.047 0.000 2.578 179 F HA 0.023 4.539 4.527 -0.018 0.000 0.381 179 F C -1.925 173.908 175.800 0.056 0.000 1.069 179 F CA -2.294 55.734 58.000 0.046 0.000 1.231 179 F CB 0.525 39.544 39.000 0.032 0.000 1.086 179 F HN -0.155 nan 8.300 nan 0.000 0.564 180 P HA 0.056 nan 4.420 nan 0.000 0.271 180 P C -0.965 176.084 177.300 -0.418 0.000 1.226 180 P CA 0.037 62.931 63.100 -0.344 0.000 0.765 180 P CB 1.335 32.835 31.700 -0.333 0.000 0.835 181 V N 5.471 125.142 119.914 -0.406 0.000 2.546 181 V HA 0.189 4.298 4.120 -0.018 0.000 0.260 181 V C -2.029 173.811 176.094 -0.423 0.000 0.933 181 V CA -1.559 60.584 62.300 -0.262 0.000 0.994 181 V CB 1.106 32.947 31.823 0.030 0.000 1.160 181 V HN 0.542 nan 8.190 nan 0.000 0.523 182 P HA 0.347 nan 4.420 nan 0.000 0.271 182 P C -0.909 176.245 177.300 -0.243 0.000 1.218 182 P CA 0.160 62.851 63.100 -0.681 0.000 0.780 182 P CB 1.050 32.263 31.700 -0.812 0.000 0.901 183 F N -0.563 119.249 119.950 -0.230 0.000 2.601 183 F HA 0.831 5.347 4.527 -0.018 0.000 0.309 183 F C -1.586 174.109 175.800 -0.174 0.000 1.089 183 F CA -1.693 56.190 58.000 -0.195 0.000 0.940 183 F CB 1.316 40.199 39.000 -0.195 0.000 1.273 183 F HN 0.468 nan 8.300 nan 0.000 0.450 184 A N 1.956 124.668 122.820 -0.181 0.000 2.427 184 A HA 0.533 4.843 4.320 -0.018 0.000 0.298 184 A C -1.543 176.009 177.584 -0.053 0.000 1.036 184 A CA -0.670 51.261 52.037 -0.177 0.000 0.701 184 A CB 0.761 19.654 19.000 -0.179 0.000 1.250 184 A HN 0.922 nan 8.150 nan 0.000 0.412 185 H N 1.875 120.956 119.070 0.018 0.000 2.722 185 H HA 0.327 4.872 4.556 -0.018 0.000 0.328 185 H C 0.067 175.384 175.328 -0.019 0.000 1.067 185 H CA 1.425 57.485 56.048 0.020 0.000 1.447 185 H CB 1.026 30.797 29.762 0.014 0.000 1.469 185 H HN 0.668 nan 8.280 nan 0.000 0.544 186 T N 1.550 116.145 114.554 0.069 0.000 3.317 186 T HA 0.199 4.538 4.350 -0.018 0.000 0.361 186 T C -2.831 171.824 174.700 -0.074 0.000 1.499 186 T CA -1.932 60.169 62.100 0.002 0.000 1.529 186 T CB 0.953 69.823 68.868 0.004 0.000 0.997 186 T HN 0.326 nan 8.240 nan 0.000 0.624 187 P HA 0.074 nan 4.420 nan 0.000 0.267 187 P C 1.233 178.248 177.300 -0.475 0.000 1.209 187 P CA 0.040 62.833 63.100 -0.511 0.000 0.763 187 P CB 1.282 32.549 31.700 -0.723 0.000 0.816 188 S N 3.675 119.125 115.700 -0.417 0.000 2.402 188 S HA -0.186 4.273 4.470 -0.018 0.000 0.229 188 S C 1.705 176.235 174.600 -0.116 0.000 1.021 188 S CA 0.752 58.853 58.200 -0.164 0.000 0.974 188 S CB -1.469 61.731 63.200 0.000 0.000 0.800 188 S HN 0.445 nan 8.310 nan 0.000 0.484 189 F N 2.356 122.323 119.950 0.028 0.000 2.146 189 F HA 0.256 4.773 4.527 -0.018 0.000 0.298 189 F C 1.108 176.912 175.800 0.008 0.000 1.096 189 F CA -0.302 57.706 58.000 0.014 0.000 1.275 189 F CB -1.273 37.737 39.000 0.016 0.000 1.008 189 F HN -0.060 nan 8.300 nan 0.000 0.480 190 V N 1.586 121.467 119.914 -0.054 0.000 2.614 190 V HA 0.452 4.561 4.120 -0.018 0.000 0.291 190 V C 1.060 177.129 176.094 -0.043 0.000 1.049 190 V CA -0.031 62.268 62.300 -0.001 0.000 1.038 190 V CB 0.106 31.912 31.823 -0.028 0.000 0.980 190 V HN 0.780 nan 8.190 nan 0.000 0.481 191 G N 5.175 113.962 108.800 -0.021 0.000 2.583 191 G HA2 -0.206 3.744 3.960 -0.018 0.000 0.292 191 G HA3 -0.206 3.744 3.960 -0.018 0.000 0.292 191 G C 0.096 174.936 174.900 -0.100 0.000 1.203 191 G CA 0.286 45.353 45.100 -0.055 0.000 0.987 191 G HN 1.507 nan 8.290 nan 0.000 0.554 192 S N -1.759 113.853 115.700 -0.148 0.000 2.790 192 S HA 0.645 5.105 4.470 -0.018 0.000 0.292 192 S C 0.784 175.231 174.600 -0.256 0.000 1.197 192 S CA 0.439 58.505 58.200 -0.222 0.000 0.851 192 S CB 1.041 64.001 63.200 -0.399 0.000 1.217 192 S HN 1.411 nan 8.310 nan 0.000 0.526 193 H N 0.740 119.697 119.070 -0.189 0.000 2.457 193 H HA -0.018 4.528 4.556 -0.017 0.000 0.294 193 H C 1.975 177.157 175.328 -0.245 0.000 1.064 193 H CA 1.794 57.718 56.048 -0.207 0.000 1.330 193 H CB -1.131 28.437 29.762 -0.325 0.000 1.395 193 H HN 0.425 nan 8.280 nan 0.000 0.541 194 V N 1.074 120.460 119.914 -0.880 0.000 2.358 194 V HA -0.221 3.888 4.120 -0.018 0.000 0.246 194 V C 2.898 178.928 176.094 -0.106 0.000 1.047 194 V CA 2.210 64.125 62.300 -0.642 0.000 1.035 194 V CB -1.496 29.842 31.823 -0.809 0.000 0.658 194 V HN 0.575 nan 8.190 nan 0.000 0.452 195 T N -0.668 113.827 114.554 -0.098 0.000 2.777 195 T HA -0.022 4.317 4.350 -0.018 0.000 0.266 195 T C 2.108 176.862 174.700 0.090 0.000 1.040 195 T CA 1.527 63.651 62.100 0.040 0.000 1.141 195 T CB -1.212 67.651 68.868 -0.008 0.000 0.868 195 T HN 0.617 nan 8.240 nan 0.000 0.444 196 G N -0.046 108.782 108.800 0.047 0.000 2.469 196 G HA2 -0.238 3.711 3.960 -0.018 0.000 0.219 196 G HA3 -0.238 3.711 3.960 -0.018 0.000 0.219 196 G C 1.320 176.327 174.900 0.178 0.000 1.150 196 G CA 0.741 45.890 45.100 0.082 0.000 0.763 196 G HN 0.662 nan 8.290 nan 0.000 0.561 197 W N 1.042 122.415 121.300 0.121 0.000 2.381 197 W HA -0.030 4.620 4.660 -0.016 0.000 0.301 197 W C 2.211 178.877 176.519 0.244 0.000 1.205 197 W CA 1.277 58.763 57.345 0.235 0.000 1.285 197 W CB 0.064 29.723 29.460 0.332 0.000 1.133 197 W HN 0.252 nan 8.180 nan 0.000 0.521 198 D N 0.004 120.772 120.400 0.614 0.000 2.117 198 D HA -0.236 4.393 4.640 -0.018 0.000 0.197 198 D C 1.752 178.199 176.300 0.245 0.000 0.987 198 D CA 1.677 55.975 54.000 0.496 0.000 0.829 198 D CB -0.512 40.498 40.800 0.351 0.000 0.961 198 D HN 0.058 nan 8.370 nan 0.000 0.460 199 N N -0.192 118.587 118.700 0.131 0.000 2.120 199 N HA -0.156 4.574 4.740 -0.018 0.000 0.188 199 N C 1.765 177.237 175.510 -0.063 0.000 1.024 199 N CA 0.884 53.948 53.050 0.024 0.000 0.852 199 N CB -0.428 38.068 38.487 0.014 0.000 1.003 199 N HN 0.271 nan 8.380 nan 0.000 0.424 200 M N 0.050 119.601 119.600 -0.081 0.000 2.117 200 M HA -0.052 4.417 4.480 -0.018 0.000 0.262 200 M C 1.819 177.972 176.300 -0.245 0.000 1.065 200 M CA 1.194 56.386 55.300 -0.180 0.000 1.114 200 M CB -0.592 31.893 32.600 -0.193 0.000 1.361 200 M HN 0.097 nan 8.290 nan 0.000 0.408 201 F N 0.587 120.333 119.950 -0.341 0.000 2.146 201 F HA -0.166 4.351 4.527 -0.017 0.000 0.298 201 F C 2.387 178.084 175.800 -0.171 0.000 1.096 201 F CA 2.118 59.951 58.000 -0.277 0.000 1.275 201 F CB -0.485 38.320 39.000 -0.325 0.000 1.008 201 F HN 0.298 nan 8.300 nan 0.000 0.480 202 E N 0.359 120.483 120.200 -0.127 0.000 2.110 202 E HA -0.150 4.189 4.350 -0.018 0.000 0.193 202 E C 2.382 178.669 176.600 -0.522 0.000 0.988 202 E CA 1.288 57.520 56.400 -0.281 0.000 0.804 202 E CB -0.743 28.878 29.700 -0.133 0.000 0.745 202 E HN 0.496 nan 8.360 nan 0.000 0.458 203 G N 1.324 109.864 108.800 -0.434 0.000 2.418 203 G HA2 -0.209 3.741 3.960 -0.018 0.000 0.217 203 G HA3 -0.209 3.741 3.960 -0.018 0.000 0.217 203 G C 1.774 176.372 174.900 -0.503 0.000 1.158 203 G CA 0.819 45.618 45.100 -0.502 0.000 0.771 203 G HN 0.269 nan 8.290 nan 0.000 0.545 204 I N 1.303 121.560 120.570 -0.523 0.000 2.252 204 I HA -0.106 4.053 4.170 -0.018 0.000 0.245 204 I C 3.252 179.176 176.117 -0.323 0.000 1.102 204 I CA 0.956 61.958 61.300 -0.496 0.000 1.385 204 I CB -0.114 37.454 38.000 -0.720 0.000 1.064 204 I HN 0.232 nan 8.210 nan 0.000 0.414 205 A N 1.047 123.566 122.820 -0.501 0.000 1.902 205 A HA -0.245 4.065 4.320 -0.018 0.000 0.217 205 A C 2.451 179.960 177.584 -0.126 0.000 1.181 205 A CA 1.909 53.820 52.037 -0.209 0.000 0.623 205 A CB -0.668 18.114 19.000 -0.364 0.000 0.818 205 A HN 0.446 nan 8.150 nan 0.000 0.443 206 R N -1.935 118.181 120.500 -0.641 0.000 2.075 206 R HA -0.188 4.141 4.340 -0.018 0.000 0.232 206 R C 2.096 178.288 176.300 -0.181 0.000 1.126 206 R CA 1.896 57.572 56.100 -0.707 0.000 0.963 206 R CB -0.691 29.058 30.300 -0.917 0.000 0.858 206 R HN 0.555 nan 8.270 nan 0.000 0.435 207 Y N 0.553 120.647 120.300 -0.342 0.000 2.145 207 Y HA -0.234 4.305 4.550 -0.017 0.000 0.286 207 Y C 1.731 177.443 175.900 -0.312 0.000 1.145 207 Y CA 2.099 59.992 58.100 -0.345 0.000 1.148 207 Y CB -0.320 37.840 38.460 -0.500 0.000 0.981 207 Y HN 0.007 nan 8.280 nan 0.000 0.507 208 F N -0.138 119.921 119.950 0.182 0.000 2.146 208 F HA -0.169 4.347 4.527 -0.018 0.000 0.298 208 F C 2.717 178.557 175.800 0.067 0.000 1.096 208 F CA 1.973 60.040 58.000 0.113 0.000 1.275 208 F CB -0.989 38.050 39.000 0.065 0.000 1.008 208 F HN 0.174 nan 8.300 nan 0.000 0.480 209 T N -2.614 112.129 114.554 0.315 0.000 3.065 209 T HA 0.033 4.372 4.350 -0.018 0.000 0.252 209 T C 1.802 176.679 174.700 0.295 0.000 1.099 209 T CA 0.267 62.545 62.100 0.298 0.000 1.063 209 T CB -0.379 68.786 68.868 0.496 0.000 0.948 209 T HN 0.106 nan 8.240 nan 0.000 0.506 210 L N 1.263 122.644 121.223 0.263 0.000 2.056 210 L HA 0.217 4.546 4.340 -0.018 0.000 0.207 210 L C 2.400 179.326 176.870 0.095 0.000 1.078 210 L CA 1.698 56.666 54.840 0.213 0.000 0.749 210 L CB -0.529 41.631 42.059 0.168 0.000 0.901 210 L HN 0.126 nan 8.230 nan 0.000 0.433 211 K N -0.591 119.822 120.400 0.021 0.000 2.057 211 K HA 0.005 4.314 4.320 -0.018 0.000 0.206 211 K C 0.581 177.187 176.600 0.009 0.000 1.050 211 K CA 1.173 57.454 56.287 -0.009 0.000 0.935 211 K CB -0.182 32.280 32.500 -0.063 0.000 0.715 211 K HN 0.483 nan 8.250 nan 0.000 0.439 212 S N 0.191 115.902 115.700 0.018 0.000 2.520 212 S HA 0.358 4.818 4.470 -0.018 0.000 0.324 212 S C 0.361 174.973 174.600 0.019 0.000 1.069 212 S CA -0.728 57.480 58.200 0.014 0.000 1.121 212 S CB 1.386 64.588 63.200 0.004 0.000 0.971 212 S HN -0.023 nan 8.310 nan 0.000 0.463 213 M N 1.625 121.237 119.600 0.020 0.000 2.296 213 M HA 0.203 4.672 4.480 -0.018 0.000 0.291 213 M C 0.480 176.782 176.300 0.004 0.000 1.013 213 M CA 0.332 55.641 55.300 0.016 0.000 1.089 213 M CB -0.892 31.733 32.600 0.042 0.000 1.677 213 M HN 0.575 nan 8.290 nan 0.000 0.584 214 D N 1.723 122.126 120.400 0.004 0.000 2.117 214 D HA -0.176 4.453 4.640 -0.018 0.000 0.198 214 D C 1.670 177.968 176.300 -0.003 0.000 0.982 214 D CA 1.793 55.794 54.000 0.002 0.000 0.828 214 D CB 0.162 40.963 40.800 0.002 0.000 0.967 214 D HN 0.441 nan 8.370 nan 0.000 0.464 215 D N 0.757 121.152 120.400 -0.008 0.000 2.117 215 D HA -0.133 4.497 4.640 -0.018 0.000 0.198 215 D C 0.260 176.549 176.300 -0.018 0.000 0.982 215 D CA 0.721 54.714 54.000 -0.012 0.000 0.828 215 D CB -0.196 40.596 40.800 -0.014 0.000 0.967 215 D HN 0.026 nan 8.370 nan 0.000 0.464 216 K N 1.102 121.485 120.400 -0.027 0.000 2.448 216 K HA 0.285 4.594 4.320 -0.018 0.000 0.278 216 K C -0.053 176.537 176.600 -0.017 0.000 1.009 216 K CA -0.266 55.998 56.287 -0.039 0.000 0.995 216 K CB 1.853 34.306 32.500 -0.080 0.000 0.917 216 K HN 0.041 nan 8.250 nan 0.000 0.481 217 V N 2.566 122.474 119.914 -0.011 0.000 2.638 217 V HA 0.153 4.262 4.120 -0.018 0.000 0.306 217 V C 0.087 176.193 176.094 0.020 0.000 1.052 217 V CA -1.237 61.067 62.300 0.006 0.000 0.885 217 V CB 2.101 33.924 31.823 -0.001 0.000 0.999 217 V HN 0.467 nan 8.190 nan 0.000 0.424 218 V N 4.037 123.978 119.914 0.045 0.000 2.655 218 V HA 0.424 4.533 4.120 -0.018 0.000 0.300 218 V C 1.508 177.599 176.094 -0.006 0.000 1.044 218 V CA 1.665 63.998 62.300 0.055 0.000 1.095 218 V CB 0.635 32.509 31.823 0.084 0.000 0.952 218 V HN 1.386 nan 8.190 nan 0.000 0.485 219 G N 3.866 112.642 108.800 -0.040 0.000 2.184 219 G HA2 -0.328 3.622 3.960 -0.018 0.000 0.264 219 G HA3 -0.328 3.622 3.960 -0.018 0.000 0.264 219 G C 1.140 176.021 174.900 -0.031 0.000 0.975 219 G CA 1.138 46.208 45.100 -0.052 0.000 0.642 219 G HN 1.132 nan 8.290 nan 0.000 0.536 220 S N 1.054 116.741 115.700 -0.021 0.000 2.368 220 S HA -0.159 4.300 4.470 -0.018 0.000 0.224 220 S C 1.943 176.530 174.600 -0.022 0.000 1.029 220 S CA 1.789 59.978 58.200 -0.019 0.000 0.988 220 S CB -0.429 62.761 63.200 -0.017 0.000 0.838 220 S HN 1.211 nan 8.310 nan 0.000 0.462 221 N N 1.426 120.111 118.700 -0.025 0.000 2.467 221 N HA -0.034 4.695 4.740 -0.018 0.000 0.184 221 N C -0.004 175.492 175.510 -0.024 0.000 1.106 221 N CA 0.552 53.587 53.050 -0.026 0.000 0.892 221 N CB -0.779 37.690 38.487 -0.030 0.000 0.969 221 N HN 0.516 nan 8.380 nan 0.000 0.454 222 K N -1.036 119.350 120.400 -0.024 0.000 3.077 222 K HA -0.252 4.057 4.320 -0.018 0.000 0.264 222 K C -0.939 175.655 176.600 -0.010 0.000 1.008 222 K CA 0.988 57.262 56.287 -0.021 0.000 0.740 222 K CB -2.184 30.305 32.500 -0.018 0.000 1.273 222 K HN 0.461 nan 8.250 nan 0.000 0.477 223 K N 0.153 120.552 120.400 -0.003 0.000 2.395 223 K HA 0.601 4.911 4.320 -0.018 0.000 0.247 223 K C -0.346 176.280 176.600 0.044 0.000 0.973 223 K CA -1.008 55.295 56.287 0.026 0.000 0.828 223 K CB 1.953 34.463 32.500 0.017 0.000 1.272 223 K HN 0.023 nan 8.250 nan 0.000 0.439 224 I N 2.410 123.036 120.570 0.093 0.000 2.362 224 I HA 0.194 4.354 4.170 -0.018 0.000 0.289 224 I C -0.509 175.708 176.117 0.166 0.000 0.994 224 I CA -1.005 60.349 61.300 0.092 0.000 1.158 224 I CB 1.388 39.422 38.000 0.056 0.000 1.315 224 I HN 0.407 nan 8.210 nan 0.000 0.451 225 N N 7.213 126.030 118.700 0.195 0.000 2.497 225 N HA 0.322 5.051 4.740 -0.018 0.000 0.271 225 N C -0.606 175.042 175.510 0.230 0.000 1.142 225 N CA -0.098 53.107 53.050 0.259 0.000 0.965 225 N CB 1.450 40.162 38.487 0.376 0.000 1.077 225 N HN 0.349 nan 8.380 nan 0.000 0.462 226 I N 2.242 122.944 120.570 0.220 0.000 2.389 226 I HA 0.271 4.431 4.170 -0.018 0.000 0.288 226 I C -0.197 175.997 176.117 0.129 0.000 0.999 226 I CA -0.776 60.621 61.300 0.161 0.000 1.129 226 I CB 1.362 39.445 38.000 0.137 0.000 1.288 226 I HN 0.027 nan 8.210 nan 0.000 0.444 227 V N 9.179 129.119 119.914 0.044 0.000 2.334 227 V HA 0.257 4.366 4.120 -0.018 0.000 0.281 227 V C -1.188 174.826 176.094 -0.133 0.000 1.016 227 V CA -1.102 61.156 62.300 -0.071 0.000 0.832 227 V CB 1.750 33.417 31.823 -0.260 0.000 0.999 227 V HN 0.569 nan 8.190 nan 0.000 0.439 228 P HA -0.030 nan 4.420 nan 0.000 0.217 228 P C 0.811 177.845 177.300 -0.443 0.000 1.150 228 P CA 1.873 64.849 63.100 -0.207 0.000 0.832 228 P CB 0.500 32.190 31.700 -0.015 0.000 0.787 229 G N 0.180 108.451 108.800 -0.883 0.000 2.615 229 G HA2 -0.238 3.711 3.960 -0.018 0.000 0.218 229 G HA3 -0.238 3.711 3.960 -0.018 0.000 0.218 229 G C -1.062 172.939 174.900 -1.498 0.000 1.339 229 G CA -0.341 44.007 45.100 -1.253 0.000 0.884 229 G HN 0.338 nan 8.290 nan 0.000 0.559 230 F N 1.996 121.391 119.950 -0.925 0.000 2.438 230 F HA 0.648 5.163 4.527 -0.020 0.000 0.360 230 F C 0.245 175.819 175.800 -0.377 0.000 1.118 230 F CA -0.053 57.472 58.000 -0.793 0.000 1.164 230 F CB 1.178 39.877 39.000 -0.502 0.000 1.131 230 F HN 0.675 nan 8.300 nan 0.000 0.527 231 E N 3.335 123.260 120.200 -0.458 0.000 2.246 231 E HA 0.259 4.599 4.350 -0.018 0.000 0.266 231 E C -0.136 176.308 176.600 -0.261 0.000 0.880 231 E CA -0.433 55.770 56.400 -0.329 0.000 0.762 231 E CB 1.496 30.917 29.700 -0.466 0.000 1.180 231 E HN 0.539 nan 8.360 nan 0.000 0.416 232 T N 1.344 115.724 114.554 -0.290 0.000 3.134 232 T HA 0.272 4.611 4.350 -0.018 0.000 0.260 232 T C -0.355 174.408 174.700 0.104 0.000 1.027 232 T CA -0.098 61.928 62.100 -0.123 0.000 0.913 232 T CB -0.226 68.221 68.868 -0.703 0.000 1.046 232 T HN 0.256 nan 8.240 nan 0.000 0.553 233 Y N 1.125 121.537 120.300 0.187 0.000 2.328 233 Y HA 0.545 5.082 4.550 -0.021 0.000 0.336 233 Y C 1.076 177.093 175.900 0.195 0.000 0.960 233 Y CA -2.272 55.937 58.100 0.181 0.000 1.134 233 Y CB 1.506 39.993 38.460 0.045 0.000 1.166 233 Y HN -0.034 nan 8.280 nan 0.000 0.464 234 L N 2.012 123.501 121.223 0.443 0.000 2.093 234 L HA -0.076 4.254 4.340 -0.018 0.000 0.208 234 L C 2.252 179.274 176.870 0.253 0.000 1.085 234 L CA 1.421 56.494 54.840 0.388 0.000 0.755 234 L CB -0.554 41.655 42.059 0.249 0.000 0.904 234 L HN 0.925 nan 8.230 nan 0.000 0.435 235 G N 0.099 108.985 108.800 0.142 0.000 2.462 235 G HA2 -0.266 3.683 3.960 -0.018 0.000 0.220 235 G HA3 -0.266 3.683 3.960 -0.018 0.000 0.220 235 G C 1.400 176.302 174.900 0.003 0.000 1.121 235 G CA 0.664 45.790 45.100 0.042 0.000 0.758 235 G HN 0.323 nan 8.290 nan 0.000 0.559 236 N N 0.346 119.033 118.700 -0.022 0.000 2.142 236 N HA -0.043 4.686 4.740 -0.018 0.000 0.186 236 N C 1.837 177.238 175.510 -0.182 0.000 1.023 236 N CA 0.763 53.716 53.050 -0.161 0.000 0.852 236 N CB -0.438 37.904 38.487 -0.242 0.000 0.998 236 N HN 0.346 nan 8.380 nan 0.000 0.424 237 F N 1.510 121.450 119.950 -0.017 0.000 2.146 237 F HA 0.016 4.532 4.527 -0.019 0.000 0.298 237 F C 2.432 178.210 175.800 -0.036 0.000 1.096 237 F CA 0.870 58.851 58.000 -0.030 0.000 1.275 237 F CB -0.245 38.746 39.000 -0.014 0.000 1.008 237 F HN -0.062 nan 8.300 nan 0.000 0.480 238 R N -0.343 120.263 120.500 0.175 0.000 2.081 238 R HA -0.120 4.210 4.340 -0.018 0.000 0.235 238 R C 2.308 178.617 176.300 0.015 0.000 1.131 238 R CA 1.355 57.506 56.100 0.084 0.000 0.960 238 R CB -1.003 29.339 30.300 0.070 0.000 0.856 238 R HN 0.219 nan 8.270 nan 0.000 0.436 239 V N 1.257 121.155 119.914 -0.027 0.000 2.358 239 V HA -0.192 3.917 4.120 -0.018 0.000 0.246 239 V C 2.022 178.052 176.094 -0.107 0.000 1.047 239 V CA 1.511 63.768 62.300 -0.072 0.000 1.035 239 V CB -0.232 31.525 31.823 -0.109 0.000 0.658 239 V HN 0.227 nan 8.190 nan 0.000 0.452 240 I N 0.138 120.626 120.570 -0.137 0.000 2.226 240 I HA -0.211 3.948 4.170 -0.018 0.000 0.245 240 I C 2.487 178.489 176.117 -0.193 0.000 1.100 240 I CA 1.783 62.979 61.300 -0.174 0.000 1.374 240 I CB -1.259 36.631 38.000 -0.183 0.000 1.057 240 I HN 0.381 nan 8.210 nan 0.000 0.413 241 K N -0.148 120.148 120.400 -0.173 0.000 2.057 241 K HA -0.158 4.152 4.320 -0.018 0.000 0.206 241 K C 2.291 178.814 176.600 -0.128 0.000 1.050 241 K CA 0.780 56.911 56.287 -0.260 0.000 0.935 241 K CB -0.130 32.380 32.500 0.016 0.000 0.715 241 K HN 0.118 nan 8.250 nan 0.000 0.439 242 R N 1.246 121.721 120.500 -0.042 0.000 2.081 242 R HA -0.082 4.247 4.340 -0.018 0.000 0.235 242 R C 2.080 178.376 176.300 -0.007 0.000 1.131 242 R CA 1.612 57.712 56.100 -0.001 0.000 0.960 242 R CB -0.220 30.081 30.300 0.001 0.000 0.856 242 R HN 0.241 nan 8.270 nan 0.000 0.436 243 M N 0.349 119.930 119.600 -0.032 0.000 2.132 243 M HA -0.141 4.329 4.480 -0.018 0.000 0.263 243 M C 2.395 178.696 176.300 0.002 0.000 1.065 243 M CA 1.435 56.734 55.300 -0.002 0.000 1.122 243 M CB -0.291 32.310 32.600 0.002 0.000 1.365 243 M HN 0.087 nan 8.290 nan 0.000 0.411 244 L N -0.738 120.451 121.223 -0.058 0.000 2.046 244 L HA -0.200 4.130 4.340 -0.018 0.000 0.208 244 L C 2.649 179.555 176.870 0.059 0.000 1.077 244 L CA 1.043 55.849 54.840 -0.056 0.000 0.747 244 L CB -0.765 41.108 42.059 -0.309 0.000 0.896 244 L HN 0.258 nan 8.230 nan 0.000 0.432 245 S N -0.563 115.190 115.700 0.089 0.000 2.368 245 S HA -0.248 4.211 4.470 -0.018 0.000 0.225 245 S C 1.919 176.573 174.600 0.090 0.000 1.030 245 S CA 1.542 59.837 58.200 0.160 0.000 0.999 245 S CB -0.157 63.137 63.200 0.157 0.000 0.844 245 S HN 0.413 nan 8.310 nan 0.000 0.459 246 E N 0.500 120.736 120.200 0.060 0.000 2.077 246 E HA -0.065 4.275 4.350 -0.018 0.000 0.193 246 E C 1.932 178.559 176.600 0.046 0.000 0.989 246 E CA 0.952 57.381 56.400 0.048 0.000 0.800 246 E CB -0.093 29.632 29.700 0.043 0.000 0.746 246 E HN 0.424 nan 8.360 nan 0.000 0.452 247 M N -1.207 118.419 119.600 0.044 0.000 2.562 247 M HA 0.029 4.499 4.480 -0.018 0.000 0.257 247 M C 1.198 177.521 176.300 0.039 0.000 1.099 247 M CA 1.012 56.333 55.300 0.035 0.000 1.099 247 M CB 0.550 33.163 32.600 0.021 0.000 1.427 247 M HN 0.426 nan 8.290 nan 0.000 0.489 248 G N 0.278 109.112 108.800 0.057 0.000 2.179 248 G HA2 -0.211 3.738 3.960 -0.018 0.000 0.260 248 G HA3 -0.211 3.738 3.960 -0.018 0.000 0.260 248 G C 0.060 174.999 174.900 0.066 0.000 0.977 248 G CA 0.093 45.227 45.100 0.057 0.000 0.641 248 G HN 0.327 nan 8.290 nan 0.000 0.533 249 V N 1.314 121.277 119.914 0.082 0.000 2.555 249 V HA 0.565 4.674 4.120 -0.018 0.000 0.286 249 V C 1.466 177.666 176.094 0.176 0.000 1.044 249 V CA 0.103 62.458 62.300 0.091 0.000 1.026 249 V CB 1.145 33.006 31.823 0.063 0.000 0.981 249 V HN 0.734 nan 8.190 nan 0.000 0.480 250 G N 4.201 113.066 108.800 0.109 0.000 2.442 250 G HA2 0.488 4.438 3.960 -0.018 0.000 0.249 250 G HA3 0.488 4.438 3.960 -0.018 0.000 0.249 250 G C -0.924 174.077 174.900 0.169 0.000 1.263 250 G CA -0.083 45.060 45.100 0.072 0.000 0.846 250 G HN 0.978 nan 8.290 nan 0.000 0.555 251 Y N -1.482 118.830 120.300 0.020 0.000 2.624 251 Y HA 0.755 5.295 4.550 -0.017 0.000 0.334 251 Y C -0.634 175.292 175.900 0.044 0.000 1.155 251 Y CA -1.502 56.619 58.100 0.036 0.000 1.046 251 Y CB 1.288 39.779 38.460 0.050 0.000 1.316 251 Y HN 0.491 nan 8.280 nan 0.000 0.457 252 S N 2.044 117.902 115.700 0.264 0.000 2.605 252 S HA 0.581 5.040 4.470 -0.018 0.000 0.308 252 S C -1.899 172.873 174.600 0.286 0.000 1.113 252 S CA -0.569 57.736 58.200 0.175 0.000 1.049 252 S CB 0.938 64.205 63.200 0.111 0.000 1.001 252 S HN 0.726 nan 8.310 nan 0.000 0.480 253 L N 6.622 128.014 121.223 0.281 0.000 2.265 253 L HA 0.580 4.909 4.340 -0.018 0.000 0.289 253 L C -1.114 175.858 176.870 0.170 0.000 1.033 253 L CA -0.249 54.737 54.840 0.244 0.000 0.814 253 L CB 0.544 42.754 42.059 0.252 0.000 1.203 253 L HN 0.593 nan 8.230 nan 0.000 0.423 254 L N 5.314 126.671 121.223 0.225 0.000 2.281 254 L HA 0.371 4.700 4.340 -0.018 0.000 0.285 254 L C 0.817 177.788 176.870 0.168 0.000 1.074 254 L CA -0.502 54.502 54.840 0.272 0.000 0.817 254 L CB 0.922 43.339 42.059 0.597 0.000 1.168 254 L HN 0.904 nan 8.230 nan 0.000 0.434 255 S N 1.934 117.463 115.700 -0.285 0.000 4.012 255 S HA -0.178 4.282 4.470 -0.018 0.000 0.494 255 S C -0.443 174.074 174.600 -0.139 0.000 0.810 255 S CA 0.205 58.161 58.200 -0.406 0.000 1.309 255 S CB -0.883 62.430 63.200 0.188 0.000 0.822 255 S HN 0.920 nan 8.310 nan 0.000 0.644 256 D N 3.132 123.363 120.400 -0.282 0.000 2.454 256 D HA 0.515 5.144 4.640 -0.018 0.000 0.225 256 D C -0.992 175.032 176.300 -0.459 0.000 1.081 256 D CA -1.947 51.853 54.000 -0.334 0.000 0.864 256 D CB 1.118 41.800 40.800 -0.196 0.000 1.040 256 D HN 0.210 nan 8.370 nan 0.000 0.517 257 P HA 0.051 nan 4.420 nan 0.000 0.261 257 P C 0.484 177.454 177.300 -0.550 0.000 1.352 257 P CA 0.134 62.928 63.100 -0.509 0.000 0.891 257 P CB 0.331 31.782 31.700 -0.415 0.000 1.383 258 E N 0.376 120.181 120.200 -0.658 0.000 2.072 258 E HA -0.186 4.153 4.350 -0.018 0.000 0.191 258 E C 1.694 178.175 176.600 -0.198 0.000 0.985 258 E CA 1.092 57.257 56.400 -0.392 0.000 0.801 258 E CB -0.669 28.851 29.700 -0.300 0.000 0.750 258 E HN -0.026 nan 8.360 nan 0.000 0.452 259 E N 0.654 120.754 120.200 -0.167 0.000 2.072 259 E HA -0.105 4.235 4.350 -0.018 0.000 0.191 259 E C 2.254 178.802 176.600 -0.087 0.000 0.985 259 E CA 1.050 57.393 56.400 -0.094 0.000 0.801 259 E CB -0.475 29.182 29.700 -0.072 0.000 0.750 259 E HN 0.253 nan 8.360 nan 0.000 0.452 260 V N 0.984 120.829 119.914 -0.114 0.000 2.427 260 V HA -0.162 3.947 4.120 -0.018 0.000 0.248 260 V C 2.209 178.234 176.094 -0.114 0.000 1.051 260 V CA 1.130 63.375 62.300 -0.092 0.000 1.048 260 V CB -0.192 31.583 31.823 -0.079 0.000 0.666 260 V HN 0.200 nan 8.190 nan 0.000 0.456 261 L N -0.488 120.614 121.223 -0.202 0.000 2.478 261 L HA 0.032 4.361 4.340 -0.018 0.000 0.223 261 L C 1.105 177.928 176.870 -0.079 0.000 1.140 261 L CA 1.082 55.764 54.840 -0.264 0.000 0.842 261 L CB -0.151 41.572 42.059 -0.560 0.000 0.953 261 L HN 0.344 nan 8.230 nan 0.000 0.452 262 D N -0.630 119.747 120.400 -0.038 0.000 2.696 262 D HA 0.040 4.669 4.640 -0.018 0.000 0.269 262 D C 0.381 176.696 176.300 0.026 0.000 1.319 262 D CA -0.082 53.936 54.000 0.030 0.000 0.826 262 D CB 0.376 41.197 40.800 0.035 0.000 1.086 262 D HN 0.035 nan 8.370 nan 0.000 0.481 263 T N -0.217 114.350 114.554 0.022 0.000 2.916 263 T HA 0.326 4.666 4.350 -0.018 0.000 0.303 263 T C -1.884 172.843 174.700 0.045 0.000 1.025 263 T CA -1.211 60.905 62.100 0.027 0.000 1.142 263 T CB 1.109 69.995 68.868 0.030 0.000 0.947 263 T HN 0.007 nan 8.240 nan 0.000 0.544 264 P HA 0.324 nan 4.420 nan 0.000 0.271 264 P C -0.846 176.483 177.300 0.048 0.000 1.218 264 P CA -0.591 62.531 63.100 0.037 0.000 0.780 264 P CB 0.564 32.278 31.700 0.024 0.000 0.901 265 A N 2.608 125.456 122.820 0.046 0.000 2.506 265 A HA 0.318 4.627 4.320 -0.018 0.000 0.320 265 A C 0.402 178.010 177.584 0.040 0.000 1.424 265 A CA -0.422 51.646 52.037 0.051 0.000 1.044 265 A CB -0.508 18.520 19.000 0.048 0.000 1.140 265 A HN 0.593 nan 8.150 nan 0.000 0.538 266 D N 1.263 121.688 120.400 0.042 0.000 2.571 266 D HA 0.309 4.939 4.640 -0.018 0.000 0.239 266 D C 0.923 177.245 176.300 0.036 0.000 1.267 266 D CA 0.420 54.440 54.000 0.033 0.000 0.823 266 D CB -0.178 40.638 40.800 0.027 0.000 1.056 266 D HN 1.026 nan 8.370 nan 0.000 0.494 267 G N 0.811 109.637 108.800 0.044 0.000 2.195 267 G HA2 -0.270 3.679 3.960 -0.018 0.000 0.246 267 G HA3 -0.270 3.679 3.960 -0.018 0.000 0.246 267 G C 0.005 174.942 174.900 0.060 0.000 0.984 267 G CA 0.299 45.426 45.100 0.046 0.000 0.633 267 G HN 0.726 nan 8.290 nan 0.000 0.525 268 Q N -0.625 119.216 119.800 0.068 0.000 2.337 268 Q HA 0.713 5.042 4.340 -0.018 0.000 0.270 268 Q C -0.737 175.342 176.000 0.131 0.000 1.043 268 Q CA -1.395 54.458 55.803 0.083 0.000 0.794 268 Q CB 2.059 30.823 28.738 0.044 0.000 1.281 268 Q HN 0.556 nan 8.270 nan 0.000 0.446 269 F N 3.101 123.052 119.950 0.001 0.000 2.445 269 F HA 0.411 4.927 4.527 -0.018 0.000 0.359 269 F C -0.787 175.001 175.800 -0.019 0.000 1.101 269 F CA -0.700 57.295 58.000 -0.008 0.000 1.177 269 F CB 0.842 39.837 39.000 -0.009 0.000 1.110 269 F HN 0.561 nan 8.300 nan 0.000 0.522 270 R N 7.565 127.824 120.500 -0.402 0.000 2.288 270 R HA 0.255 4.585 4.340 -0.018 0.000 0.326 270 R C 0.976 176.796 176.300 -0.799 0.000 0.959 270 R CA -0.541 55.232 56.100 -0.546 0.000 0.834 270 R CB 1.544 31.727 30.300 -0.195 0.000 1.157 270 R HN 0.911 nan 8.270 nan 0.000 0.470 271 M N 2.044 120.998 119.600 -1.076 0.000 2.132 271 M HA -0.039 4.431 4.480 -0.018 0.000 0.263 271 M C -0.479 175.483 176.300 -0.565 0.000 1.065 271 M CA 1.777 56.552 55.300 -0.875 0.000 1.122 271 M CB 0.416 32.434 32.600 -0.971 0.000 1.365 271 M HN 0.426 nan 8.290 nan 0.000 0.411 272 Y N -0.354 119.849 120.300 -0.161 0.000 2.393 272 Y HA 0.681 5.220 4.550 -0.018 0.000 0.341 272 Y C -0.397 175.451 175.900 -0.087 0.000 0.988 272 Y CA -1.551 56.496 58.100 -0.088 0.000 1.078 272 Y CB 1.232 39.664 38.460 -0.046 0.000 1.203 272 Y HN 0.040 nan 8.280 nan 0.000 0.453 273 A N 1.646 124.513 122.820 0.079 0.000 2.455 273 A HA 0.785 5.095 4.320 -0.018 0.000 0.300 273 A C 0.446 178.022 177.584 -0.013 0.000 1.040 273 A CA -0.212 51.833 52.037 0.014 0.000 0.697 273 A CB 0.865 19.854 19.000 -0.019 0.000 1.265 273 A HN 1.445 nan 8.150 nan 0.000 0.407 274 G N 1.314 110.100 108.800 -0.024 0.000 2.611 274 G HA2 0.413 4.362 3.960 -0.018 0.000 0.301 274 G HA3 0.413 4.362 3.960 -0.018 0.000 0.301 274 G C 1.575 176.439 174.900 -0.060 0.000 1.233 274 G CA 1.283 46.354 45.100 -0.048 0.000 0.993 274 G HN 3.200 nan 8.290 nan 0.000 0.553 275 G N -3.409 105.332 108.800 -0.098 0.000 2.699 275 G HA2 0.355 4.305 3.960 -0.018 0.000 0.686 275 G HA3 0.355 4.305 3.960 -0.018 0.000 0.686 275 G C -0.136 174.688 174.900 -0.126 0.000 1.301 275 G CA 0.427 45.450 45.100 -0.129 0.000 0.816 275 G HN 1.861 nan 8.290 nan 0.000 0.595 276 T N 1.655 116.088 114.554 -0.201 0.000 2.851 276 T HA 0.541 4.881 4.350 -0.018 0.000 0.298 276 T C 1.355 176.042 174.700 -0.021 0.000 0.977 276 T CA 0.817 62.831 62.100 -0.144 0.000 1.126 276 T CB 0.537 69.227 68.868 -0.298 0.000 0.916 276 T HN 1.420 nan 8.240 nan 0.000 0.529 277 T N 2.172 116.703 114.554 -0.039 0.000 2.868 277 T HA 0.175 4.514 4.350 -0.018 0.000 0.292 277 T C 1.325 175.944 174.700 -0.134 0.000 1.028 277 T CA -0.571 61.488 62.100 -0.068 0.000 1.059 277 T CB 0.863 69.686 68.868 -0.075 0.000 0.991 277 T HN 0.602 nan 8.240 nan 0.000 0.531 278 Q N 0.087 119.750 119.800 -0.229 0.000 2.079 278 Q HA -0.106 4.223 4.340 -0.018 0.000 0.200 278 Q C 2.284 178.046 176.000 -0.397 0.000 0.974 278 Q CA 1.158 56.646 55.803 -0.525 0.000 0.840 278 Q CB -0.002 28.505 28.738 -0.384 0.000 0.898 278 Q HN 0.684 nan 8.270 nan 0.000 0.430 279 E N 0.982 121.066 120.200 -0.194 0.000 2.110 279 E HA -0.176 4.163 4.350 -0.018 0.000 0.193 279 E C 1.731 178.260 176.600 -0.118 0.000 0.988 279 E CA 0.952 57.277 56.400 -0.125 0.000 0.804 279 E CB 0.017 29.670 29.700 -0.078 0.000 0.745 279 E HN 0.410 nan 8.360 nan 0.000 0.458 280 E N -0.242 119.894 120.200 -0.107 0.000 2.077 280 E HA -0.161 4.178 4.350 -0.018 0.000 0.193 280 E C 1.999 178.563 176.600 -0.059 0.000 0.989 280 E CA 0.838 57.200 56.400 -0.063 0.000 0.800 280 E CB -0.007 29.673 29.700 -0.032 0.000 0.746 280 E HN 0.124 nan 8.360 nan 0.000 0.452 281 M N 0.740 120.273 119.600 -0.112 0.000 2.132 281 M HA -0.131 4.338 4.480 -0.018 0.000 0.263 281 M C 1.863 178.106 176.300 -0.095 0.000 1.065 281 M CA 1.577 56.820 55.300 -0.095 0.000 1.122 281 M CB -0.492 31.915 32.600 -0.323 0.000 1.365 281 M HN -0.014 nan 8.290 nan 0.000 0.411 282 K N -0.549 119.771 120.400 -0.132 0.000 2.057 282 K HA -0.162 4.148 4.320 -0.018 0.000 0.206 282 K C 1.240 177.783 176.600 -0.097 0.000 1.050 282 K CA 1.496 57.763 56.287 -0.032 0.000 0.935 282 K CB -0.298 32.206 32.500 0.006 0.000 0.715 282 K HN 0.216 nan 8.250 nan 0.000 0.439 283 D N 0.279 120.615 120.400 -0.107 0.000 2.324 283 D HA 0.078 4.708 4.640 -0.018 0.000 0.235 283 D C 1.299 177.502 176.300 -0.161 0.000 1.095 283 D CA 0.133 54.063 54.000 -0.116 0.000 0.871 283 D CB 0.253 41.006 40.800 -0.078 0.000 0.906 283 D HN 0.195 nan 8.370 nan 0.000 0.522 284 A N 0.882 123.553 122.820 -0.248 0.000 1.898 284 A HA -0.016 4.293 4.320 -0.018 0.000 0.216 284 A C -0.151 177.140 177.584 -0.487 0.000 1.181 284 A CA 0.729 52.575 52.037 -0.319 0.000 0.620 284 A CB -1.305 17.458 19.000 -0.395 0.000 0.819 284 A HN 0.245 nan 8.150 nan 0.000 0.442 285 P HA -0.105 nan 4.420 nan 0.000 0.223 285 P C 0.638 177.892 177.300 -0.077 0.000 1.144 285 P CA 0.898 63.567 63.100 -0.719 0.000 0.783 285 P CB -0.143 31.061 31.700 -0.827 0.000 0.771 286 N N -0.667 117.976 118.700 -0.096 0.000 2.521 286 N HA 0.031 4.760 4.740 -0.018 0.000 0.188 286 N C 0.699 176.215 175.510 0.010 0.000 1.146 286 N CA 0.208 53.247 53.050 -0.018 0.000 0.893 286 N CB -0.238 38.220 38.487 -0.048 0.000 0.975 286 N HN 0.113 nan 8.380 nan 0.000 0.451 287 A N 0.191 123.047 122.820 0.060 0.000 2.332 287 A HA 0.303 4.612 4.320 -0.018 0.000 0.258 287 A C 1.513 178.989 177.584 -0.180 0.000 1.087 287 A CA -0.418 51.618 52.037 -0.001 0.000 0.802 287 A CB 0.471 19.535 19.000 0.108 0.000 1.042 287 A HN 0.140 nan 8.150 nan 0.000 0.489 288 L N 0.177 121.304 121.223 -0.160 0.000 2.056 288 L HA 0.002 4.331 4.340 -0.018 0.000 0.207 288 L C 0.982 177.651 176.870 -0.335 0.000 1.078 288 L CA 1.031 55.759 54.840 -0.186 0.000 0.749 288 L CB -0.371 41.626 42.059 -0.104 0.000 0.901 288 L HN 0.769 nan 8.230 nan 0.000 0.433 289 N N -1.998 116.514 118.700 -0.313 0.000 2.823 289 N HA 0.250 4.980 4.740 -0.018 0.000 0.251 289 N C -1.444 174.067 175.510 0.003 0.000 1.392 289 N CA -0.330 52.557 53.050 -0.271 0.000 0.864 289 N CB 2.195 40.613 38.487 -0.115 0.000 1.481 289 N HN -0.311 nan 8.380 nan 0.000 0.508 290 T N 0.598 115.280 114.554 0.212 0.000 2.786 290 T HA 0.499 4.838 4.350 -0.018 0.000 0.283 290 T C -0.573 174.227 174.700 0.165 0.000 0.992 290 T CA -0.352 61.934 62.100 0.309 0.000 0.954 290 T CB 1.061 70.231 68.868 0.503 0.000 0.934 290 T HN 0.163 nan 8.240 nan 0.000 0.440 291 V N 5.376 125.367 119.914 0.130 0.000 2.435 291 V HA 0.486 4.595 4.120 -0.018 0.000 0.290 291 V C -0.234 175.901 176.094 0.068 0.000 1.030 291 V CA -0.864 61.487 62.300 0.086 0.000 0.881 291 V CB 1.427 33.312 31.823 0.103 0.000 0.983 291 V HN 0.714 nan 8.190 nan 0.000 0.445 292 L N 5.416 126.645 121.223 0.011 0.000 2.287 292 L HA 0.433 4.762 4.340 -0.018 0.000 0.287 292 L C 0.983 177.801 176.870 -0.086 0.000 1.022 292 L CA -0.410 54.393 54.840 -0.061 0.000 0.814 292 L CB 1.450 43.447 42.059 -0.103 0.000 1.217 292 L HN 0.574 nan 8.230 nan 0.000 0.420 293 L N 1.978 123.129 121.223 -0.120 0.000 2.056 293 L HA -0.077 4.253 4.340 -0.018 0.000 0.207 293 L C 0.661 177.434 176.870 -0.162 0.000 1.078 293 L CA 1.374 56.125 54.840 -0.148 0.000 0.749 293 L CB -0.108 41.837 42.059 -0.191 0.000 0.901 293 L HN 0.688 nan 8.230 nan 0.000 0.433 294 Q N 0.123 119.783 119.800 -0.234 0.000 2.523 294 Q HA 0.185 4.514 4.340 -0.018 0.000 0.251 294 Q C -1.780 174.019 176.000 -0.334 0.000 1.033 294 Q CA -1.629 54.042 55.803 -0.221 0.000 0.746 294 Q CB 1.554 30.151 28.738 -0.235 0.000 1.189 294 Q HN 0.032 nan 8.270 nan 0.000 0.508 295 P HA -0.168 nan 4.420 nan 0.000 0.220 295 P C 0.374 177.455 177.300 -0.365 0.000 1.148 295 P CA 1.062 63.974 63.100 -0.314 0.000 0.803 295 P CB 0.212 31.698 31.700 -0.357 0.000 0.782 296 W N 1.017 122.275 121.300 -0.069 0.000 2.388 296 W HA -0.112 4.537 4.660 -0.018 0.000 0.294 296 W C 2.655 179.172 176.519 -0.003 0.000 1.212 296 W CA 1.357 58.708 57.345 0.010 0.000 1.271 296 W CB -1.115 28.399 29.460 0.089 0.000 1.126 296 W HN 0.244 nan 8.180 nan 0.000 0.535 297 H N -1.610 117.524 119.070 0.107 0.000 2.551 297 H HA 0.274 4.819 4.556 -0.018 0.000 0.271 297 H C 1.034 176.394 175.328 0.054 0.000 0.984 297 H CA 0.320 56.400 56.048 0.053 0.000 1.164 297 H CB -0.487 29.274 29.762 -0.001 0.000 1.437 297 H HN 0.184 nan 8.280 nan 0.000 0.550 298 L N 1.456 122.571 121.223 -0.179 0.000 2.848 298 L HA 0.142 4.471 4.340 -0.018 0.000 0.240 298 L C 1.263 178.112 176.870 -0.035 0.000 1.232 298 L CA -0.069 54.718 54.840 -0.088 0.000 1.031 298 L CB 0.210 42.149 42.059 -0.200 0.000 1.338 298 L HN 0.199 nan 8.230 nan 0.000 0.509 299 E N 0.644 120.833 120.200 -0.019 0.000 2.077 299 E HA -0.262 4.077 4.350 -0.018 0.000 0.193 299 E C 1.807 178.416 176.600 0.014 0.000 0.989 299 E CA 1.078 57.462 56.400 -0.027 0.000 0.800 299 E CB 0.160 29.851 29.700 -0.015 0.000 0.746 299 E HN 0.369 nan 8.360 nan 0.000 0.452 300 K N 0.523 120.957 120.400 0.056 0.000 2.057 300 K HA -0.096 4.213 4.320 -0.018 0.000 0.206 300 K C 2.194 178.845 176.600 0.085 0.000 1.050 300 K CA 1.485 57.810 56.287 0.064 0.000 0.935 300 K CB 0.048 32.591 32.500 0.072 0.000 0.715 300 K HN -0.031 nan 8.250 nan 0.000 0.439 301 T N 0.945 115.575 114.554 0.126 0.000 2.821 301 T HA -0.137 4.202 4.350 -0.018 0.000 0.267 301 T C 1.647 176.394 174.700 0.079 0.000 1.046 301 T CA 1.448 63.657 62.100 0.180 0.000 1.139 301 T CB -0.074 68.977 68.868 0.305 0.000 0.871 301 T HN 0.319 nan 8.240 nan 0.000 0.454 302 K N 1.078 121.491 120.400 0.022 0.000 2.057 302 K HA -0.109 4.201 4.320 -0.018 0.000 0.207 302 K C 2.218 178.791 176.600 -0.045 0.000 1.049 302 K CA 1.188 57.458 56.287 -0.029 0.000 0.931 302 K CB 0.008 32.471 32.500 -0.062 0.000 0.714 302 K HN 0.140 nan 8.250 nan 0.000 0.440 303 K N -0.094 120.295 120.400 -0.018 0.000 2.057 303 K HA -0.161 4.148 4.320 -0.018 0.000 0.207 303 K C 2.095 178.662 176.600 -0.054 0.000 1.049 303 K CA 1.441 57.712 56.287 -0.026 0.000 0.931 303 K CB -0.315 32.188 32.500 0.006 0.000 0.714 303 K HN 0.197 nan 8.250 nan 0.000 0.440 304 F N 1.669 121.522 119.950 -0.162 0.000 2.146 304 F HA -0.173 4.343 4.527 -0.018 0.000 0.298 304 F C 2.037 177.575 175.800 -0.436 0.000 1.096 304 F CA 0.931 58.778 58.000 -0.256 0.000 1.275 304 F CB -0.264 38.568 39.000 -0.280 0.000 1.008 304 F HN -0.298 nan 8.300 nan 0.000 0.480 305 V N 0.755 120.352 119.914 -0.528 0.000 2.358 305 V HA -0.249 3.860 4.120 -0.018 0.000 0.246 305 V C 2.287 178.140 176.094 -0.402 0.000 1.047 305 V CA 2.265 64.121 62.300 -0.739 0.000 1.035 305 V CB -0.585 31.019 31.823 -0.365 0.000 0.658 305 V HN 0.350 nan 8.190 nan 0.000 0.452 306 E N 0.219 120.288 120.200 -0.218 0.000 2.047 306 E HA -0.130 4.209 4.350 -0.018 0.000 0.191 306 E C 2.303 178.817 176.600 -0.143 0.000 0.987 306 E CA 1.349 57.683 56.400 -0.110 0.000 0.799 306 E CB -0.474 29.186 29.700 -0.066 0.000 0.752 306 E HN 0.628 nan 8.360 nan 0.000 0.449 307 G N 0.843 109.522 108.800 -0.201 0.000 2.414 307 G HA2 -0.220 3.730 3.960 -0.018 0.000 0.215 307 G HA3 -0.220 3.730 3.960 -0.018 0.000 0.215 307 G C 1.667 176.427 174.900 -0.233 0.000 1.188 307 G CA 1.267 46.260 45.100 -0.179 0.000 0.783 307 G HN 0.168 nan 8.290 nan 0.000 0.537 308 T N -0.168 114.098 114.554 -0.479 0.000 2.851 308 T HA -0.054 4.286 4.350 -0.018 0.000 0.262 308 T C 1.867 176.492 174.700 -0.125 0.000 1.043 308 T CA 0.952 62.789 62.100 -0.437 0.000 1.140 308 T CB -0.147 68.177 68.868 -0.906 0.000 0.872 308 T HN 0.432 nan 8.240 nan 0.000 0.446 309 W N 1.249 122.282 121.300 -0.444 0.000 3.077 309 W HA 0.374 5.023 4.660 -0.018 0.000 0.266 309 W C 0.621 177.031 176.519 -0.182 0.000 1.300 309 W CA -0.635 56.495 57.345 -0.358 0.000 1.586 309 W CB -0.291 28.789 29.460 -0.633 0.000 1.103 309 W HN 0.097 nan 8.180 nan 0.000 0.652 310 K N -0.247 120.191 120.400 0.063 0.000 3.088 310 K HA -0.256 4.053 4.320 -0.018 0.000 0.273 310 K C -0.289 176.448 176.600 0.229 0.000 1.111 310 K CA 0.865 57.212 56.287 0.101 0.000 0.803 310 K CB -2.583 29.971 32.500 0.090 0.000 1.226 310 K HN 0.442 nan 8.250 nan 0.000 0.485 311 H N 0.892 120.020 119.070 0.097 0.000 2.610 311 H HA 0.176 4.721 4.556 -0.018 0.000 0.336 311 H C 0.241 175.594 175.328 0.042 0.000 1.087 311 H CA -0.441 55.665 56.048 0.096 0.000 1.405 311 H CB 0.769 30.634 29.762 0.171 0.000 1.460 311 H HN 0.071 nan 8.280 nan 0.000 0.538 312 E N 3.108 123.383 120.200 0.126 0.000 2.014 312 E HA 0.135 4.475 4.350 -0.018 0.000 0.275 312 E C -0.563 176.065 176.600 0.048 0.000 0.997 312 E CA -0.498 55.937 56.400 0.058 0.000 0.804 312 E CB 1.194 30.907 29.700 0.023 0.000 1.090 312 E HN 0.248 nan 8.360 nan 0.000 0.401 313 V N 6.096 126.040 119.914 0.049 0.000 2.479 313 V HA 0.064 4.174 4.120 -0.018 0.000 0.281 313 V C -1.435 174.653 176.094 -0.011 0.000 1.031 313 V CA -1.213 61.105 62.300 0.030 0.000 1.038 313 V CB -0.085 31.749 31.823 0.019 0.000 0.981 313 V HN 0.582 nan 8.190 nan 0.000 0.478 314 P HA 0.132 nan 4.420 nan 0.000 0.271 314 P C -0.648 176.619 177.300 -0.056 0.000 1.218 314 P CA -0.505 62.572 63.100 -0.038 0.000 0.780 314 P CB 0.789 32.462 31.700 -0.044 0.000 0.901 315 K N 3.730 124.092 120.400 -0.063 0.000 2.284 315 K HA 0.366 4.675 4.320 -0.018 0.000 0.287 315 K C -1.031 175.509 176.600 -0.101 0.000 1.081 315 K CA -0.354 55.878 56.287 -0.092 0.000 0.910 315 K CB -0.161 32.287 32.500 -0.086 0.000 1.088 315 K HN 0.484 nan 8.250 nan 0.000 0.478 316 L N 3.386 124.534 121.223 -0.126 0.000 2.445 316 L HA 0.364 4.693 4.340 -0.018 0.000 0.262 316 L C -0.609 176.117 176.870 -0.240 0.000 0.974 316 L CA -1.211 53.539 54.840 -0.149 0.000 0.822 316 L CB 2.262 44.294 42.059 -0.045 0.000 1.339 316 L HN 0.625 nan 8.230 nan 0.000 0.409 317 N N 0.999 119.427 118.700 -0.453 0.000 2.445 317 N HA 0.430 5.159 4.740 -0.018 0.000 0.264 317 N C -0.310 174.971 175.510 -0.380 0.000 1.227 317 N CA -0.653 51.992 53.050 -0.675 0.000 0.963 317 N CB 1.119 38.467 38.487 -1.897 0.000 1.188 317 N HN 0.521 nan 8.380 nan 0.000 0.491 318 I N 2.048 122.492 120.570 -0.210 0.000 2.683 318 I HA 0.038 4.198 4.170 -0.018 0.000 0.286 318 I C -1.815 174.315 176.117 0.021 0.000 1.175 318 I CA -1.415 59.855 61.300 -0.049 0.000 1.429 318 I CB 0.692 38.737 38.000 0.075 0.000 1.371 318 I HN 0.468 nan 8.210 nan 0.000 0.569 319 P HA 0.067 nan 4.420 nan 0.000 0.244 319 P C -0.930 176.329 177.300 -0.069 0.000 1.723 319 P CA 0.455 63.490 63.100 -0.109 0.000 1.110 319 P CB -0.161 31.234 31.700 -0.509 0.000 1.972 320 M N 1.473 121.146 119.600 0.123 0.000 2.321 320 M HA 0.575 5.045 4.480 -0.018 0.000 0.315 320 M C 0.500 176.755 176.300 -0.075 0.000 1.052 320 M CA 0.146 55.436 55.300 -0.018 0.000 0.936 320 M CB 2.555 35.170 32.600 0.025 0.000 1.639 320 M HN 0.383 nan 8.290 nan 0.000 0.433 321 G N 1.278 109.889 108.800 -0.315 0.000 2.712 321 G HA2 -0.170 3.779 3.960 -0.018 0.000 0.683 321 G HA3 -0.170 3.779 3.960 -0.018 0.000 0.683 321 G C -0.379 174.510 174.900 -0.019 0.000 1.320 321 G CA -0.444 44.510 45.100 -0.244 0.000 0.847 321 G HN 0.709 nan 8.290 nan 0.000 0.553 322 L N -0.031 121.266 121.223 0.124 0.000 2.027 322 L HA 0.131 4.461 4.340 -0.018 0.000 0.206 322 L C 2.411 179.391 176.870 0.183 0.000 1.074 322 L CA 3.052 58.007 54.840 0.191 0.000 0.745 322 L CB -0.714 41.437 42.059 0.153 0.000 0.898 322 L HN 0.645 nan 8.230 nan 0.000 0.433 323 D N -1.308 119.150 120.400 0.097 0.000 2.117 323 D HA -0.202 4.427 4.640 -0.018 0.000 0.198 323 D C 2.029 178.525 176.300 0.327 0.000 0.982 323 D CA 1.166 55.256 54.000 0.150 0.000 0.828 323 D CB -0.386 40.456 40.800 0.070 0.000 0.967 323 D HN 0.387 nan 8.370 nan 0.000 0.464 324 W N 1.359 122.697 121.300 0.063 0.000 2.381 324 W HA -0.034 4.616 4.660 -0.017 0.000 0.301 324 W C 2.412 178.954 176.519 0.037 0.000 1.205 324 W CA 0.752 58.124 57.345 0.045 0.000 1.285 324 W CB -1.400 28.071 29.460 0.019 0.000 1.133 324 W HN -0.037 nan 8.180 nan 0.000 0.521 325 T N 0.046 114.725 114.554 0.207 0.000 2.867 325 T HA -0.144 4.196 4.350 -0.018 0.000 0.268 325 T C 1.194 175.963 174.700 0.115 0.000 1.057 325 T CA 1.653 63.767 62.100 0.023 0.000 1.136 325 T CB -0.233 68.471 68.868 -0.273 0.000 0.874 325 T HN -0.035 nan 8.240 nan 0.000 0.466 326 D N 1.125 121.653 120.400 0.212 0.000 2.117 326 D HA -0.046 4.584 4.640 -0.018 0.000 0.198 326 D C 2.185 178.583 176.300 0.164 0.000 0.982 326 D CA 0.964 55.094 54.000 0.218 0.000 0.828 326 D CB -0.157 40.767 40.800 0.207 0.000 0.967 326 D HN 0.474 nan 8.370 nan 0.000 0.464 327 E N -0.533 119.778 120.200 0.184 0.000 2.106 327 E HA -0.138 4.201 4.350 -0.018 0.000 0.192 327 E C 1.836 178.501 176.600 0.108 0.000 0.984 327 E CA 0.416 56.899 56.400 0.137 0.000 0.806 327 E CB -0.122 29.670 29.700 0.154 0.000 0.750 327 E HN 0.238 nan 8.360 nan 0.000 0.458 328 F N 1.003 120.948 119.950 -0.008 0.000 2.146 328 F HA -0.127 4.392 4.527 -0.015 0.000 0.298 328 F C 1.754 177.528 175.800 -0.044 0.000 1.096 328 F CA 1.159 59.132 58.000 -0.045 0.000 1.275 328 F CB -0.054 38.903 39.000 -0.071 0.000 1.008 328 F HN -0.085 nan 8.300 nan 0.000 0.480 329 L N -0.326 120.909 121.223 0.021 0.000 2.056 329 L HA -0.230 4.100 4.340 -0.018 0.000 0.207 329 L C 2.575 179.380 176.870 -0.108 0.000 1.078 329 L CA 1.494 56.288 54.840 -0.076 0.000 0.749 329 L CB -0.641 41.458 42.059 0.066 0.000 0.901 329 L HN 0.215 nan 8.230 nan 0.000 0.433 330 M N -0.600 118.975 119.600 -0.041 0.000 2.117 330 M HA -0.211 4.259 4.480 -0.018 0.000 0.262 330 M C 2.355 178.605 176.300 -0.083 0.000 1.065 330 M CA 1.534 56.814 55.300 -0.033 0.000 1.114 330 M CB -0.229 32.376 32.600 0.008 0.000 1.361 330 M HN -0.001 nan 8.290 nan 0.000 0.408 331 K N 0.440 120.766 120.400 -0.124 0.000 2.057 331 K HA -0.077 4.232 4.320 -0.018 0.000 0.207 331 K C 1.588 178.063 176.600 -0.209 0.000 1.049 331 K CA 1.285 57.482 56.287 -0.150 0.000 0.931 331 K CB -0.579 31.824 32.500 -0.161 0.000 0.714 331 K HN 0.115 nan 8.250 nan 0.000 0.440 332 V N 0.169 119.879 119.914 -0.340 0.000 2.407 332 V HA -0.210 3.900 4.120 -0.018 0.000 0.248 332 V C 2.341 178.330 176.094 -0.175 0.000 1.055 332 V CA 2.036 64.140 62.300 -0.328 0.000 1.049 332 V CB -0.446 31.087 31.823 -0.482 0.000 0.662 332 V HN 0.442 nan 8.190 nan 0.000 0.455 333 S N -0.957 114.660 115.700 -0.139 0.000 2.368 333 S HA -0.234 4.225 4.470 -0.018 0.000 0.225 333 S C 2.109 176.670 174.600 -0.065 0.000 1.030 333 S CA 1.870 60.023 58.200 -0.078 0.000 0.999 333 S CB -0.241 62.929 63.200 -0.050 0.000 0.844 333 S HN 0.722 nan 8.310 nan 0.000 0.459 334 E N 0.323 120.480 120.200 -0.071 0.000 2.072 334 E HA -0.116 4.223 4.350 -0.018 0.000 0.191 334 E C 2.007 178.572 176.600 -0.058 0.000 0.985 334 E CA 1.279 57.646 56.400 -0.054 0.000 0.801 334 E CB -0.210 29.460 29.700 -0.050 0.000 0.750 334 E HN 0.618 nan 8.360 nan 0.000 0.452 335 I N 1.274 121.798 120.570 -0.077 0.000 2.252 335 I HA -0.248 3.912 4.170 -0.018 0.000 0.245 335 I C 2.834 178.915 176.117 -0.059 0.000 1.102 335 I CA 1.310 62.568 61.300 -0.071 0.000 1.385 335 I CB -0.378 37.570 38.000 -0.087 0.000 1.064 335 I HN 0.143 nan 8.210 nan 0.000 0.414 336 S N 0.596 116.261 115.700 -0.059 0.000 2.368 336 S HA -0.017 4.442 4.470 -0.018 0.000 0.224 336 S C 1.946 176.529 174.600 -0.029 0.000 1.029 336 S CA 1.023 59.200 58.200 -0.038 0.000 0.988 336 S CB -0.377 62.803 63.200 -0.034 0.000 0.838 336 S HN 0.630 nan 8.310 nan 0.000 0.462 337 G N 0.063 108.844 108.800 -0.032 0.000 2.175 337 G HA2 -0.195 3.754 3.960 -0.018 0.000 0.244 337 G HA3 -0.195 3.754 3.960 -0.018 0.000 0.244 337 G C -0.056 174.834 174.900 -0.017 0.000 0.982 337 G CA 0.164 45.250 45.100 -0.023 0.000 0.641 337 G HN 0.574 nan 8.290 nan 0.000 0.527 338 Q N 1.310 121.100 119.800 -0.017 0.000 2.261 338 Q HA 0.383 4.712 4.340 -0.018 0.000 0.252 338 Q C -2.079 173.915 176.000 -0.010 0.000 0.915 338 Q CA -1.372 54.425 55.803 -0.009 0.000 0.915 338 Q CB 2.067 30.803 28.738 -0.003 0.000 1.204 338 Q HN 0.379 nan 8.270 nan 0.000 0.421 339 P HA 0.206 nan 4.420 nan 0.000 0.276 339 P C -0.319 176.985 177.300 0.008 0.000 1.244 339 P CA -0.265 62.836 63.100 0.002 0.000 0.801 339 P CB 0.940 32.643 31.700 0.005 0.000 1.006 340 I N 3.460 124.039 120.570 0.014 0.000 2.396 340 I HA 0.160 4.320 4.170 -0.018 0.000 0.289 340 I C -1.292 174.844 176.117 0.033 0.000 1.056 340 I CA -1.993 59.325 61.300 0.029 0.000 1.365 340 I CB 0.628 38.654 38.000 0.043 0.000 1.407 340 I HN 0.277 nan 8.210 nan 0.000 0.509 341 P HA 0.086 nan 4.420 nan 0.000 0.272 341 P C 0.305 177.627 177.300 0.037 0.000 1.240 341 P CA -0.335 62.785 63.100 0.033 0.000 0.791 341 P CB 1.017 32.738 31.700 0.034 0.000 0.978 342 A N 1.582 124.419 122.820 0.028 0.000 1.972 342 A HA -0.160 4.150 4.320 -0.018 0.000 0.219 342 A C 2.263 179.864 177.584 0.028 0.000 1.169 342 A CA 2.100 54.151 52.037 0.024 0.000 0.635 342 A CB -1.654 17.356 19.000 0.016 0.000 0.810 342 A HN 0.687 nan 8.150 nan 0.000 0.446 343 S N 0.343 116.062 115.700 0.032 0.000 2.368 343 S HA -0.128 4.331 4.470 -0.018 0.000 0.225 343 S C 1.855 176.488 174.600 0.055 0.000 1.030 343 S CA 1.510 59.732 58.200 0.036 0.000 0.999 343 S CB -0.758 62.464 63.200 0.037 0.000 0.844 343 S HN 0.453 nan 8.310 nan 0.000 0.459 344 L N 1.129 122.398 121.223 0.077 0.000 2.093 344 L HA -0.065 4.264 4.340 -0.018 0.000 0.208 344 L C 2.852 179.802 176.870 0.133 0.000 1.085 344 L CA 1.463 56.384 54.840 0.136 0.000 0.755 344 L CB -1.123 41.028 42.059 0.153 0.000 0.904 344 L HN 0.381 nan 8.230 nan 0.000 0.435 345 T N -0.792 113.806 114.554 0.073 0.000 2.915 345 T HA -0.200 4.139 4.350 -0.018 0.000 0.269 345 T C 1.895 176.578 174.700 -0.029 0.000 1.071 345 T CA 1.177 63.292 62.100 0.026 0.000 1.132 345 T CB 0.007 68.888 68.868 0.023 0.000 0.878 345 T HN 0.200 nan 8.240 nan 0.000 0.479 346 K N 1.156 121.549 120.400 -0.011 0.000 2.057 346 K HA -0.074 4.236 4.320 -0.018 0.000 0.206 346 K C 2.312 178.877 176.600 -0.058 0.000 1.050 346 K CA 1.288 57.558 56.287 -0.028 0.000 0.935 346 K CB -0.019 32.477 32.500 -0.007 0.000 0.715 346 K HN 0.340 nan 8.250 nan 0.000 0.439 347 E N 0.421 120.600 120.200 -0.035 0.000 2.077 347 E HA -0.256 4.083 4.350 -0.018 0.000 0.193 347 E C 2.149 178.582 176.600 -0.277 0.000 0.989 347 E CA 1.168 57.541 56.400 -0.045 0.000 0.800 347 E CB -0.017 29.755 29.700 0.121 0.000 0.746 347 E HN 0.226 nan 8.360 nan 0.000 0.452 348 R N -0.201 119.973 120.500 -0.545 0.000 2.081 348 R HA -0.122 4.208 4.340 -0.018 0.000 0.235 348 R C 2.371 178.423 176.300 -0.413 0.000 1.131 348 R CA 1.608 57.124 56.100 -0.972 0.000 0.960 348 R CB -0.613 29.191 30.300 -0.828 0.000 0.856 348 R HN 0.263 nan 8.270 nan 0.000 0.436 349 G N 0.580 109.240 108.800 -0.233 0.000 2.469 349 G HA2 -0.291 3.658 3.960 -0.018 0.000 0.219 349 G HA3 -0.291 3.658 3.960 -0.018 0.000 0.219 349 G C 1.460 176.298 174.900 -0.103 0.000 1.150 349 G CA 0.821 45.842 45.100 -0.131 0.000 0.763 349 G HN 0.343 nan 8.290 nan 0.000 0.561 350 R N -0.767 119.671 120.500 -0.103 0.000 2.092 350 R HA 0.051 4.380 4.340 -0.018 0.000 0.231 350 R C 2.428 178.692 176.300 -0.060 0.000 1.119 350 R CA 0.898 56.959 56.100 -0.063 0.000 0.970 350 R CB -0.437 29.835 30.300 -0.046 0.000 0.864 350 R HN 0.364 nan 8.270 nan 0.000 0.440 351 L N 0.682 121.843 121.223 -0.104 0.000 2.046 351 L HA -0.125 4.204 4.340 -0.018 0.000 0.208 351 L C 1.944 178.800 176.870 -0.024 0.000 1.077 351 L CA 1.646 56.453 54.840 -0.055 0.000 0.747 351 L CB -0.420 41.578 42.059 -0.101 0.000 0.896 351 L HN -0.087 nan 8.230 nan 0.000 0.432 352 V N 0.019 119.897 119.914 -0.061 0.000 2.343 352 V HA -0.301 3.808 4.120 -0.018 0.000 0.247 352 V C 2.364 178.447 176.094 -0.018 0.000 1.051 352 V CA 1.942 64.221 62.300 -0.036 0.000 1.036 352 V CB -0.857 30.932 31.823 -0.055 0.000 0.654 352 V HN 0.573 nan 8.190 nan 0.000 0.451 353 D N -0.357 120.029 120.400 -0.023 0.000 2.117 353 D HA -0.218 4.411 4.640 -0.018 0.000 0.197 353 D C 2.147 178.454 176.300 0.012 0.000 0.987 353 D CA 1.613 55.609 54.000 -0.007 0.000 0.829 353 D CB -0.130 40.663 40.800 -0.012 0.000 0.961 353 D HN 0.375 nan 8.370 nan 0.000 0.460 354 M N -0.707 118.900 119.600 0.013 0.000 2.229 354 M HA -0.080 4.389 4.480 -0.018 0.000 0.264 354 M C 2.196 178.521 176.300 0.042 0.000 1.063 354 M CA 1.033 56.350 55.300 0.029 0.000 1.114 354 M CB -0.118 32.502 32.600 0.032 0.000 1.387 354 M HN 0.172 nan 8.290 nan 0.000 0.420 355 M N -0.411 119.212 119.600 0.038 0.000 2.132 355 M HA -0.145 4.324 4.480 -0.018 0.000 0.263 355 M C 2.382 178.720 176.300 0.065 0.000 1.065 355 M CA 2.087 57.408 55.300 0.034 0.000 1.122 355 M CB -0.685 31.920 32.600 0.008 0.000 1.365 355 M HN 0.415 nan 8.290 nan 0.000 0.411 356 T N -2.108 112.480 114.554 0.057 0.000 2.777 356 T HA -0.133 4.207 4.350 -0.018 0.000 0.266 356 T C 1.336 176.144 174.700 0.180 0.000 1.040 356 T CA 1.509 63.675 62.100 0.110 0.000 1.141 356 T CB -0.543 68.351 68.868 0.043 0.000 0.868 356 T HN 0.210 nan 8.240 nan 0.000 0.444 357 D N 1.495 121.948 120.400 0.089 0.000 2.117 357 D HA 0.016 4.645 4.640 -0.018 0.000 0.197 357 D C 2.010 178.339 176.300 0.047 0.000 0.987 357 D CA 1.109 55.144 54.000 0.058 0.000 0.829 357 D CB -0.327 40.498 40.800 0.042 0.000 0.961 357 D HN 0.406 nan 8.370 nan 0.000 0.460 358 S N -0.519 115.221 115.700 0.067 0.000 2.557 358 S HA -0.031 4.428 4.470 -0.018 0.000 0.223 358 S C 1.537 176.173 174.600 0.060 0.000 0.969 358 S CA -0.418 57.830 58.200 0.080 0.000 0.927 358 S CB -0.062 63.190 63.200 0.087 0.000 0.806 358 S HN 0.463 nan 8.310 nan 0.000 0.489 359 H N 1.689 120.759 119.070 -0.000 0.000 2.352 359 H HA -0.115 4.430 4.556 -0.017 0.000 0.299 359 H C 2.175 177.485 175.328 -0.030 0.000 1.097 359 H CA 1.947 57.981 56.048 -0.023 0.000 1.311 359 H CB -0.955 28.776 29.762 -0.052 0.000 1.377 359 H HN 0.463 nan 8.280 nan 0.000 0.504 360 T N -1.522 112.604 114.554 -0.713 0.000 2.746 360 T HA -0.211 4.128 4.350 -0.018 0.000 0.267 360 T C 1.978 176.463 174.700 -0.359 0.000 1.039 360 T CA 1.482 63.245 62.100 -0.561 0.000 1.142 360 T CB -0.955 67.457 68.868 -0.760 0.000 0.866 360 T HN 0.570 nan 8.240 nan 0.000 0.444 361 W N 0.906 122.164 121.300 -0.071 0.000 2.381 361 W HA 0.266 4.926 4.660 -0.001 0.000 0.301 361 W C 2.439 178.981 176.519 0.038 0.000 1.205 361 W CA -0.068 57.271 57.345 -0.010 0.000 1.285 361 W CB -0.315 29.131 29.460 -0.023 0.000 1.133 361 W HN 0.200 nan 8.180 nan 0.000 0.521 362 L N -0.802 120.559 121.223 0.229 0.000 2.141 362 L HA -0.138 4.191 4.340 -0.018 0.000 0.209 362 L C 1.579 178.534 176.870 0.143 0.000 1.094 362 L CA 0.566 55.508 54.840 0.171 0.000 0.763 362 L CB -0.876 41.233 42.059 0.083 0.000 0.908 362 L HN 0.008 nan 8.230 nan 0.000 0.437 363 H N 0.391 119.487 119.070 0.043 0.000 3.034 363 H HA 0.003 4.548 4.556 -0.019 0.000 0.324 363 H C 1.071 176.447 175.328 0.079 0.000 1.015 363 H CA 1.078 57.149 56.048 0.038 0.000 1.429 363 H CB 0.763 30.560 29.762 0.058 0.000 1.429 363 H HN 0.353 nan 8.280 nan 0.000 0.585 364 G N 4.756 113.275 108.800 -0.468 0.000 2.184 364 G HA2 -0.251 3.698 3.960 -0.018 0.000 0.264 364 G HA3 -0.251 3.698 3.960 -0.018 0.000 0.264 364 G C 0.270 175.138 174.900 -0.052 0.000 0.975 364 G CA 0.195 45.150 45.100 -0.241 0.000 0.642 364 G HN 0.557 nan 8.290 nan 0.000 0.536 365 K N 0.612 121.019 120.400 0.011 0.000 2.401 365 K HA 0.322 4.632 4.320 -0.018 0.000 0.278 365 K C 0.790 177.350 176.600 -0.067 0.000 1.018 365 K CA -0.024 56.250 56.287 -0.021 0.000 0.981 365 K CB 0.615 33.142 32.500 0.045 0.000 0.933 365 K HN 0.420 nan 8.250 nan 0.000 0.477 366 R N 2.231 122.602 120.500 -0.216 0.000 2.294 366 R HA 0.387 4.716 4.340 -0.018 0.000 0.319 366 R C -0.575 175.556 176.300 -0.282 0.000 0.984 366 R CA -0.373 55.638 56.100 -0.148 0.000 0.861 366 R CB 0.625 30.847 30.300 -0.130 0.000 1.104 366 R HN 0.341 nan 8.270 nan 0.000 0.451 367 F N 0.772 120.748 119.950 0.044 0.000 2.532 367 F HA 0.608 5.118 4.527 -0.028 0.000 0.321 367 F C 0.056 175.920 175.800 0.107 0.000 1.089 367 F CA -0.945 57.115 58.000 0.100 0.000 0.926 367 F CB 2.163 41.223 39.000 0.101 0.000 1.168 367 F HN 0.463 nan 8.300 nan 0.000 0.459 368 A N 4.381 127.433 122.820 0.387 0.000 2.304 368 A HA 0.877 5.186 4.320 -0.018 0.000 0.314 368 A C -1.156 176.696 177.584 0.447 0.000 1.187 368 A CA -0.578 51.702 52.037 0.405 0.000 0.810 368 A CB 0.748 20.007 19.000 0.432 0.000 1.183 368 A HN 0.847 nan 8.150 nan 0.000 0.487 369 L N -0.208 121.270 121.223 0.425 0.000 2.376 369 L HA 1.085 5.414 4.340 -0.018 0.000 0.258 369 L C -1.053 176.123 176.870 0.510 0.000 1.013 369 L CA -1.000 54.061 54.840 0.369 0.000 0.822 369 L CB 1.879 44.041 42.059 0.171 0.000 1.388 369 L HN 0.939 nan 8.230 nan 0.000 0.413 370 W N 0.884 122.335 121.300 0.251 0.000 3.118 370 W HA 0.962 5.614 4.660 -0.012 0.000 0.328 370 W C -0.530 176.169 176.519 0.300 0.000 1.239 370 W CA -0.052 57.444 57.345 0.251 0.000 1.176 370 W CB 1.061 30.635 29.460 0.191 0.000 1.433 370 W HN 0.945 nan 8.180 nan 0.000 0.562 371 G N 0.505 109.571 108.800 0.442 0.000 2.360 371 G HA2 0.226 4.175 3.960 -0.018 0.000 0.276 371 G HA3 0.226 4.175 3.960 -0.018 0.000 0.276 371 G C -1.696 173.366 174.900 0.270 0.000 1.256 371 G CA -0.882 44.406 45.100 0.314 0.000 0.890 371 G HN 0.551 nan 8.290 nan 0.000 0.486 372 D N 1.340 121.870 120.400 0.216 0.000 2.329 372 D HA 0.371 5.001 4.640 -0.018 0.000 0.246 372 D C -0.932 175.404 176.300 0.060 0.000 1.111 372 D CA -1.256 52.800 54.000 0.094 0.000 0.941 372 D CB 1.955 42.800 40.800 0.076 0.000 1.169 372 D HN 0.054 nan 8.370 nan 0.000 0.441 373 P HA -0.145 nan 4.420 nan 0.000 0.216 373 P C 0.348 177.703 177.300 0.092 0.000 1.150 373 P CA 1.315 64.129 63.100 -0.477 0.000 0.837 373 P CB 0.435 31.419 31.700 -1.192 0.000 0.786 374 D N -0.959 119.586 120.400 0.241 0.000 2.117 374 D HA -0.128 4.501 4.640 -0.018 0.000 0.198 374 D C 1.734 178.243 176.300 0.347 0.000 0.982 374 D CA 0.835 55.052 54.000 0.361 0.000 0.828 374 D CB -0.760 40.231 40.800 0.318 0.000 0.967 374 D HN 0.103 nan 8.370 nan 0.000 0.464 375 F N 0.832 120.899 119.950 0.194 0.000 2.146 375 F HA -0.162 4.351 4.527 -0.024 0.000 0.298 375 F C 1.919 177.831 175.800 0.185 0.000 1.096 375 F CA 0.973 59.072 58.000 0.165 0.000 1.275 375 F CB -0.309 38.769 39.000 0.130 0.000 1.008 375 F HN -0.181 nan 8.300 nan 0.000 0.480 376 V N 1.104 121.127 119.914 0.182 0.000 2.358 376 V HA -0.338 3.771 4.120 -0.018 0.000 0.246 376 V C 2.515 178.702 176.094 0.155 0.000 1.047 376 V CA 2.165 64.548 62.300 0.138 0.000 1.035 376 V CB -0.650 31.416 31.823 0.404 0.000 0.658 376 V HN 0.585 nan 8.190 nan 0.000 0.452 377 M N 0.612 120.418 119.600 0.343 0.000 2.117 377 M HA -0.097 4.372 4.480 -0.018 0.000 0.262 377 M C 2.000 178.472 176.300 0.288 0.000 1.065 377 M CA 2.432 57.936 55.300 0.339 0.000 1.114 377 M CB -0.642 32.243 32.600 0.476 0.000 1.361 377 M HN 0.324 nan 8.290 nan 0.000 0.408 378 G N 0.557 109.522 108.800 0.276 0.000 2.402 378 G HA2 -0.203 3.747 3.960 -0.018 0.000 0.216 378 G HA3 -0.203 3.747 3.960 -0.018 0.000 0.216 378 G C 1.318 176.163 174.900 -0.090 0.000 1.162 378 G CA 0.826 46.051 45.100 0.207 0.000 0.777 378 G HN 0.424 nan 8.290 nan 0.000 0.539 379 L N 0.756 121.844 121.223 -0.225 0.000 2.056 379 L HA 0.037 4.366 4.340 -0.018 0.000 0.207 379 L C 3.018 179.796 176.870 -0.153 0.000 1.078 379 L CA 1.153 55.840 54.840 -0.253 0.000 0.749 379 L CB -0.638 41.135 42.059 -0.478 0.000 0.901 379 L HN 0.099 nan 8.230 nan 0.000 0.433 380 V N -0.294 119.549 119.914 -0.118 0.000 2.343 380 V HA -0.314 3.795 4.120 -0.018 0.000 0.247 380 V C 2.631 178.629 176.094 -0.159 0.000 1.051 380 V CA 2.000 64.242 62.300 -0.096 0.000 1.036 380 V CB -0.580 31.222 31.823 -0.035 0.000 0.654 380 V HN 0.473 nan 8.190 nan 0.000 0.451 381 K N -0.068 120.182 120.400 -0.250 0.000 2.057 381 K HA -0.192 4.117 4.320 -0.018 0.000 0.207 381 K C 1.941 178.360 176.600 -0.302 0.000 1.049 381 K CA 1.742 57.767 56.287 -0.437 0.000 0.931 381 K CB -0.526 31.308 32.500 -1.110 0.000 0.714 381 K HN 0.326 nan 8.250 nan 0.000 0.440 382 F N 1.019 120.740 119.950 -0.381 0.000 2.146 382 F HA -0.012 4.500 4.527 -0.025 0.000 0.298 382 F C 1.515 177.167 175.800 -0.247 0.000 1.096 382 F CA 1.228 59.053 58.000 -0.292 0.000 1.275 382 F CB -0.321 38.531 39.000 -0.248 0.000 1.008 382 F HN -0.017 nan 8.300 nan 0.000 0.480 383 L N -0.440 120.575 121.223 -0.345 0.000 2.046 383 L HA -0.258 4.071 4.340 -0.018 0.000 0.208 383 L C 2.529 179.185 176.870 -0.355 0.000 1.077 383 L CA 1.247 55.836 54.840 -0.417 0.000 0.747 383 L CB -0.853 41.022 42.059 -0.307 0.000 0.896 383 L HN 0.174 nan 8.230 nan 0.000 0.432 384 L N -0.534 120.536 121.223 -0.254 0.000 2.131 384 L HA -0.204 4.126 4.340 -0.018 0.000 0.210 384 L C 2.461 179.167 176.870 -0.274 0.000 1.092 384 L CA 1.204 55.925 54.840 -0.199 0.000 0.759 384 L CB -0.439 41.556 42.059 -0.107 0.000 0.903 384 L HN 0.312 nan 8.230 nan 0.000 0.435 385 E N -0.004 120.022 120.200 -0.290 0.000 2.204 385 E HA -0.153 4.186 4.350 -0.018 0.000 0.194 385 E C 2.058 178.452 176.600 -0.344 0.000 0.989 385 E CA 0.794 57.041 56.400 -0.254 0.000 0.824 385 E CB 0.043 29.641 29.700 -0.170 0.000 0.756 385 E HN 0.504 nan 8.360 nan 0.000 0.477 386 L N -0.577 120.353 121.223 -0.488 0.000 2.591 386 L HA 0.150 4.479 4.340 -0.018 0.000 0.228 386 L C 1.357 177.978 176.870 -0.416 0.000 1.133 386 L CA 0.335 54.906 54.840 -0.449 0.000 0.880 386 L CB 0.069 41.800 42.059 -0.546 0.000 1.033 386 L HN 0.277 nan 8.230 nan 0.000 0.450 387 G N -0.468 107.954 108.800 -0.629 0.000 2.148 387 G HA2 -0.267 3.682 3.960 -0.018 0.000 0.254 387 G HA3 -0.267 3.682 3.960 -0.018 0.000 0.254 387 G C 0.316 174.755 174.900 -0.768 0.000 0.981 387 G CA 0.108 44.497 45.100 -1.185 0.000 0.670 387 G HN 0.352 nan 8.290 nan 0.000 0.528 388 C N 0.365 119.441 119.300 -0.374 0.000 2.500 388 C HA 0.606 5.055 4.460 -0.018 0.000 0.367 388 C C 0.747 175.744 174.990 0.011 0.000 1.283 388 C CA -0.573 58.395 59.018 -0.083 0.000 2.456 388 C CB 1.174 28.955 27.740 0.067 0.000 2.457 388 C HN 0.491 nan 8.230 nan 0.000 0.632 389 E N 2.620 122.895 120.200 0.125 0.000 2.102 389 E HA 0.230 4.569 4.350 -0.018 0.000 0.263 389 E C -2.416 174.273 176.600 0.148 0.000 0.894 389 E CA -1.276 55.198 56.400 0.123 0.000 0.746 389 E CB 1.326 31.070 29.700 0.073 0.000 1.129 389 E HN 0.445 nan 8.360 nan 0.000 0.416 390 P HA 0.046 nan 4.420 nan 0.000 0.280 390 P C 0.910 178.255 177.300 0.076 0.000 1.386 390 P CA -0.095 63.089 63.100 0.139 0.000 0.899 390 P CB 1.062 32.816 31.700 0.090 0.000 1.098 391 V N 3.172 123.086 119.914 -0.000 0.000 2.270 391 V HA -0.111 3.998 4.120 -0.018 0.000 0.245 391 V C 1.042 177.069 176.094 -0.111 0.000 1.043 391 V CA 1.539 63.737 62.300 -0.170 0.000 1.014 391 V CB -1.300 30.226 31.823 -0.496 0.000 0.645 391 V HN 0.569 nan 8.190 nan 0.000 0.447 392 H N -0.158 119.031 119.070 0.199 0.000 2.539 392 H HA 0.616 5.161 4.556 -0.019 0.000 0.332 392 H C -0.728 174.764 175.328 0.273 0.000 1.031 392 H CA -0.856 55.338 56.048 0.244 0.000 1.206 392 H CB 1.503 31.349 29.762 0.141 0.000 1.446 392 H HN 0.241 nan 8.280 nan 0.000 0.496 393 I N 4.437 125.280 120.570 0.455 0.000 2.382 393 I HA 0.230 4.389 4.170 -0.018 0.000 0.286 393 I C -0.476 175.928 176.117 0.479 0.000 1.002 393 I CA -0.422 61.118 61.300 0.401 0.000 1.135 393 I CB 1.992 40.171 38.000 0.297 0.000 1.288 393 I HN 0.246 nan 8.210 nan 0.000 0.448 394 L N 7.220 128.714 121.223 0.451 0.000 2.376 394 L HA 0.616 4.946 4.340 -0.018 0.000 0.275 394 L C -1.309 175.812 176.870 0.418 0.000 0.987 394 L CA -0.240 54.851 54.840 0.418 0.000 0.828 394 L CB 1.615 43.839 42.059 0.275 0.000 1.249 394 L HN 0.732 nan 8.230 nan 0.000 0.409 395 C N 3.958 123.472 119.300 0.357 0.000 2.344 395 C HA 0.326 4.776 4.460 -0.018 0.000 0.326 395 C C 1.254 176.351 174.990 0.177 0.000 1.201 395 C CA -0.444 58.674 59.018 0.166 0.000 1.410 395 C CB 0.385 27.953 27.740 -0.287 0.000 2.070 395 C HN 1.091 nan 8.230 nan 0.000 0.445 396 H N 3.793 122.913 119.070 0.084 0.000 2.357 396 H HA -0.076 4.469 4.556 -0.018 0.000 0.301 396 H C 1.319 176.655 175.328 0.013 0.000 1.082 396 H CA 2.000 58.087 56.048 0.064 0.000 1.342 396 H CB 0.442 30.246 29.762 0.071 0.000 1.389 396 H HN 0.826 nan 8.280 nan 0.000 0.511 397 N N 0.482 119.183 118.700 0.002 0.000 2.313 397 N HA 0.093 4.822 4.740 -0.018 0.000 0.207 397 N C 0.425 175.842 175.510 -0.155 0.000 1.141 397 N CA 0.290 53.263 53.050 -0.127 0.000 0.830 397 N CB 0.115 38.487 38.487 -0.191 0.000 1.008 397 N HN 0.210 nan 8.380 nan 0.000 0.481 398 G N 0.133 108.828 108.800 -0.174 0.000 2.555 398 G HA2 0.421 4.370 3.960 -0.018 0.000 0.292 398 G HA3 0.421 4.370 3.960 -0.018 0.000 0.292 398 G C -0.154 174.742 174.900 -0.006 0.000 1.271 398 G CA -0.568 44.356 45.100 -0.292 0.000 1.004 398 G HN 0.544 nan 8.290 nan 0.000 0.497 399 N N -2.419 116.355 118.700 0.124 0.000 2.831 399 N HA 0.278 5.008 4.740 -0.018 0.000 0.276 399 N C 0.552 176.209 175.510 0.246 0.000 1.416 399 N CA -0.961 52.206 53.050 0.195 0.000 0.799 399 N CB 1.524 40.127 38.487 0.193 0.000 1.554 399 N HN 0.325 nan 8.380 nan 0.000 0.541 400 K N -0.377 120.133 120.400 0.183 0.000 2.057 400 K HA 0.032 4.341 4.320 -0.018 0.000 0.207 400 K C 1.677 178.361 176.600 0.140 0.000 1.049 400 K CA 1.307 57.679 56.287 0.142 0.000 0.931 400 K CB -0.092 32.473 32.500 0.110 0.000 0.714 400 K HN 0.368 nan 8.250 nan 0.000 0.440 401 R N -0.573 120.052 120.500 0.209 0.000 2.081 401 R HA -0.161 4.168 4.340 -0.018 0.000 0.235 401 R C 1.828 178.206 176.300 0.130 0.000 1.131 401 R CA 1.752 58.009 56.100 0.262 0.000 0.960 401 R CB -0.445 30.139 30.300 0.474 0.000 0.856 401 R HN 0.383 nan 8.270 nan 0.000 0.436 402 W N 1.891 123.031 121.300 -0.266 0.000 2.358 402 W HA -0.181 4.467 4.660 -0.020 0.000 0.303 402 W C 2.012 178.267 176.519 -0.440 0.000 1.208 402 W CA 1.567 58.358 57.345 -0.924 0.000 1.274 402 W CB -0.135 28.810 29.460 -0.859 0.000 1.138 402 W HN -0.022 nan 8.180 nan 0.000 0.515 403 K N 0.938 121.239 120.400 -0.165 0.000 2.057 403 K HA -0.263 4.047 4.320 -0.018 0.000 0.207 403 K C 2.222 178.630 176.600 -0.321 0.000 1.049 403 K CA 1.964 58.065 56.287 -0.309 0.000 0.931 403 K CB -0.473 32.028 32.500 0.002 0.000 0.714 403 K HN 0.118 nan 8.250 nan 0.000 0.440 404 K N 0.001 120.300 120.400 -0.170 0.000 2.057 404 K HA -0.135 4.174 4.320 -0.018 0.000 0.207 404 K C 2.025 178.539 176.600 -0.145 0.000 1.049 404 K CA 1.278 57.503 56.287 -0.103 0.000 0.931 404 K CB -0.219 32.278 32.500 -0.005 0.000 0.714 404 K HN 0.290 nan 8.250 nan 0.000 0.440 405 A N 0.454 123.150 122.820 -0.208 0.000 1.902 405 A HA -0.127 4.183 4.320 -0.018 0.000 0.217 405 A C 2.217 179.657 177.584 -0.240 0.000 1.181 405 A CA 1.716 53.657 52.037 -0.160 0.000 0.623 405 A CB -0.614 18.297 19.000 -0.147 0.000 0.818 405 A HN 0.170 nan 8.150 nan 0.000 0.443 406 V N 0.498 120.105 119.914 -0.512 0.000 2.358 406 V HA -0.216 3.894 4.120 -0.018 0.000 0.246 406 V C 2.149 178.094 176.094 -0.247 0.000 1.047 406 V CA 2.138 64.165 62.300 -0.455 0.000 1.035 406 V CB -0.787 30.550 31.823 -0.810 0.000 0.658 406 V HN 0.497 nan 8.190 nan 0.000 0.452 407 D N 0.451 120.711 120.400 -0.233 0.000 2.144 407 D HA -0.143 4.486 4.640 -0.018 0.000 0.199 407 D C 2.234 178.485 176.300 -0.082 0.000 0.984 407 D CA 1.651 55.570 54.000 -0.135 0.000 0.834 407 D CB -0.118 40.612 40.800 -0.117 0.000 0.955 407 D HN 0.448 nan 8.370 nan 0.000 0.465 408 A N 0.982 123.761 122.820 -0.068 0.000 1.902 408 A HA -0.144 4.166 4.320 -0.018 0.000 0.217 408 A C 2.389 179.971 177.584 -0.003 0.000 1.181 408 A CA 0.822 52.846 52.037 -0.021 0.000 0.623 408 A CB -0.668 18.334 19.000 0.005 0.000 0.818 408 A HN 0.181 nan 8.150 nan 0.000 0.443 409 I N -0.361 120.208 120.570 -0.003 0.000 2.226 409 I HA -0.269 3.891 4.170 -0.018 0.000 0.245 409 I C 2.385 178.495 176.117 -0.012 0.000 1.100 409 I CA 1.215 62.528 61.300 0.022 0.000 1.374 409 I CB -0.342 37.678 38.000 0.033 0.000 1.057 409 I HN 0.310 nan 8.210 nan 0.000 0.413 410 L N 0.398 121.600 121.223 -0.035 0.000 2.093 410 L HA -0.172 4.157 4.340 -0.018 0.000 0.208 410 L C 2.807 179.666 176.870 -0.020 0.000 1.085 410 L CA 1.226 56.048 54.840 -0.030 0.000 0.755 410 L CB -0.653 41.380 42.059 -0.043 0.000 0.904 410 L HN 0.232 nan 8.230 nan 0.000 0.435 411 A N -0.067 122.740 122.820 -0.022 0.000 1.969 411 A HA -0.088 4.221 4.320 -0.018 0.000 0.218 411 A C 2.481 180.061 177.584 -0.007 0.000 1.169 411 A CA 1.438 53.465 52.037 -0.017 0.000 0.635 411 A CB -0.498 18.491 19.000 -0.017 0.000 0.810 411 A HN 0.393 nan 8.150 nan 0.000 0.445 412 A N -1.008 121.814 122.820 0.003 0.000 2.015 412 A HA 0.155 4.464 4.320 -0.018 0.000 0.219 412 A C 1.532 179.124 177.584 0.013 0.000 1.163 412 A CA 1.289 53.334 52.037 0.013 0.000 0.646 412 A CB -0.367 18.649 19.000 0.027 0.000 0.806 412 A HN 0.475 nan 8.150 nan 0.000 0.448 413 S N -0.612 115.096 115.700 0.014 0.000 2.451 413 S HA 0.466 4.925 4.470 -0.018 0.000 0.301 413 S C -1.487 173.118 174.600 0.008 0.000 1.116 413 S CA -1.562 56.660 58.200 0.038 0.000 1.093 413 S CB 1.444 64.686 63.200 0.071 0.000 1.017 413 S HN 0.176 nan 8.310 nan 0.000 0.482 414 P HA -0.117 nan 4.420 nan 0.000 0.222 414 P C 0.588 177.733 177.300 -0.258 0.000 1.147 414 P CA 1.132 64.134 63.100 -0.163 0.000 0.790 414 P CB -0.049 31.512 31.700 -0.233 0.000 0.780 415 Y N 0.956 121.231 120.300 -0.041 0.000 2.293 415 Y HA 0.052 4.592 4.550 -0.015 0.000 0.291 415 Y C 2.713 178.583 175.900 -0.050 0.000 1.137 415 Y CA 1.569 59.637 58.100 -0.055 0.000 1.202 415 Y CB -1.234 37.185 38.460 -0.068 0.000 0.990 415 Y HN -0.004 nan 8.280 nan 0.000 0.537 416 G N 0.421 109.256 108.800 0.058 0.000 3.279 416 G HA2 -0.068 3.882 3.960 -0.018 0.000 0.230 416 G HA3 -0.068 3.882 3.960 -0.018 0.000 0.230 416 G C 1.398 176.293 174.900 -0.009 0.000 1.230 416 G CA 0.097 45.210 45.100 0.021 0.000 0.891 416 G HN 0.503 nan 8.290 nan 0.000 0.518 417 K N 0.098 120.482 120.400 -0.027 0.000 2.057 417 K HA -0.038 4.271 4.320 -0.018 0.000 0.206 417 K C 1.378 177.962 176.600 -0.028 0.000 1.050 417 K CA 1.183 57.447 56.287 -0.039 0.000 0.935 417 K CB -0.129 32.334 32.500 -0.062 0.000 0.715 417 K HN 0.058 nan 8.250 nan 0.000 0.439 418 N N 1.042 119.729 118.700 -0.022 0.000 2.336 418 N HA 0.111 4.840 4.740 -0.018 0.000 0.189 418 N C -0.251 175.256 175.510 -0.004 0.000 1.113 418 N CA 0.446 53.485 53.050 -0.018 0.000 0.858 418 N CB 0.508 38.977 38.487 -0.031 0.000 0.970 418 N HN 0.325 nan 8.380 nan 0.000 0.471 419 A N 0.611 123.434 122.820 0.005 0.000 2.450 419 A HA 0.453 4.762 4.320 -0.018 0.000 0.255 419 A C 0.136 177.743 177.584 0.038 0.000 1.096 419 A CA 0.284 52.340 52.037 0.032 0.000 0.778 419 A CB 0.230 19.247 19.000 0.029 0.000 1.031 419 A HN 0.053 nan 8.150 nan 0.000 0.494 420 T N 2.185 116.805 114.554 0.110 0.000 2.881 420 T HA 0.464 4.804 4.350 -0.018 0.000 0.290 420 T C -0.563 174.206 174.700 0.115 0.000 1.000 420 T CA -0.347 61.777 62.100 0.039 0.000 0.978 420 T CB 1.394 70.265 68.868 0.005 0.000 0.997 420 T HN 0.428 nan 8.240 nan 0.000 0.443 421 V N 4.316 124.208 119.914 -0.037 0.000 2.407 421 V HA 0.479 4.588 4.120 -0.018 0.000 0.278 421 V C -1.135 174.992 176.094 0.054 0.000 1.037 421 V CA -0.603 61.757 62.300 0.100 0.000 0.900 421 V CB 0.422 32.229 31.823 -0.028 0.000 0.983 421 V HN 0.769 nan 8.190 nan 0.000 0.459 422 Y N 5.005 125.425 120.300 0.200 0.000 2.376 422 Y HA 0.734 5.274 4.550 -0.017 0.000 0.340 422 Y C 0.192 176.230 175.900 0.229 0.000 0.965 422 Y CA -1.162 57.051 58.100 0.188 0.000 1.078 422 Y CB 1.681 40.255 38.460 0.190 0.000 1.193 422 Y HN 0.586 nan 8.280 nan 0.000 0.452 423 I N -1.322 119.451 120.570 0.338 0.000 2.689 423 I HA 0.868 5.027 4.170 -0.018 0.000 0.299 423 I C 0.752 177.004 176.117 0.226 0.000 1.059 423 I CA -1.066 60.404 61.300 0.284 0.000 1.055 423 I CB 2.252 40.414 38.000 0.272 0.000 1.243 423 I HN 0.722 nan 8.210 nan 0.000 0.425 424 G N 2.984 111.936 108.800 0.253 0.000 2.162 424 G HA2 -0.207 3.742 3.960 -0.018 0.000 0.260 424 G HA3 -0.207 3.742 3.960 -0.018 0.000 0.260 424 G C -0.025 174.978 174.900 0.171 0.000 0.976 424 G CA -0.018 45.251 45.100 0.281 0.000 0.655 424 G HN 0.671 nan 8.290 nan 0.000 0.533 425 K N 1.356 121.794 120.400 0.063 0.000 2.206 425 K HA 0.474 4.783 4.320 -0.018 0.000 0.264 425 K C 0.085 176.576 176.600 -0.182 0.000 0.967 425 K CA -0.288 55.967 56.287 -0.053 0.000 0.844 425 K CB 1.861 34.267 32.500 -0.157 0.000 1.099 425 K HN 0.453 nan 8.250 nan 0.000 0.441 426 D N 0.819 121.149 120.400 -0.117 0.000 2.447 426 D HA 0.079 4.709 4.640 -0.018 0.000 0.265 426 D C 1.221 177.360 176.300 -0.267 0.000 1.250 426 D CA -0.622 53.145 54.000 -0.390 0.000 1.046 426 D CB 0.564 41.152 40.800 -0.353 0.000 1.095 426 D HN 0.288 nan 8.370 nan 0.000 0.555 427 L N -1.074 119.975 121.223 -0.290 0.000 2.275 427 L HA -0.037 4.292 4.340 -0.018 0.000 0.215 427 L C 2.005 178.754 176.870 -0.202 0.000 1.119 427 L CA 0.515 55.160 54.840 -0.324 0.000 0.790 427 L CB -0.289 41.560 42.059 -0.350 0.000 0.919 427 L HN 0.534 nan 8.230 nan 0.000 0.443 428 W N 0.712 121.806 121.300 -0.342 0.000 2.388 428 W HA -0.191 4.458 4.660 -0.019 0.000 0.294 428 W C 2.277 178.589 176.519 -0.344 0.000 1.212 428 W CA 1.566 58.721 57.345 -0.317 0.000 1.271 428 W CB -0.152 29.084 29.460 -0.372 0.000 1.126 428 W HN 0.296 nan 8.180 nan 0.000 0.535 429 H N -0.134 118.720 119.070 -0.360 0.000 2.357 429 H HA -0.184 4.361 4.556 -0.018 0.000 0.301 429 H C 2.447 177.499 175.328 -0.459 0.000 1.082 429 H CA 1.937 57.606 56.048 -0.632 0.000 1.342 429 H CB -0.502 28.757 29.762 -0.837 0.000 1.389 429 H HN 0.056 nan 8.280 nan 0.000 0.511 430 L N 0.807 121.869 121.223 -0.270 0.000 2.083 430 L HA -0.198 4.131 4.340 -0.018 0.000 0.209 430 L C 2.598 179.305 176.870 -0.272 0.000 1.083 430 L CA 1.157 55.828 54.840 -0.282 0.000 0.752 430 L CB -0.232 41.637 42.059 -0.316 0.000 0.899 430 L HN 0.271 nan 8.230 nan 0.000 0.433 431 R N -0.852 119.453 120.500 -0.326 0.000 2.091 431 R HA -0.185 4.145 4.340 -0.018 0.000 0.238 431 R C 2.310 178.515 176.300 -0.160 0.000 1.136 431 R CA 1.947 57.870 56.100 -0.294 0.000 0.959 431 R CB -0.212 29.793 30.300 -0.493 0.000 0.856 431 R HN 0.223 nan 8.270 nan 0.000 0.437 432 S N 0.644 116.197 115.700 -0.246 0.000 2.368 432 S HA -0.044 4.415 4.470 -0.018 0.000 0.225 432 S C 1.851 176.436 174.600 -0.025 0.000 1.030 432 S CA 1.113 59.253 58.200 -0.100 0.000 0.999 432 S CB -0.129 63.026 63.200 -0.074 0.000 0.844 432 S HN 0.296 nan 8.310 nan 0.000 0.459 433 L N 1.420 122.574 121.223 -0.115 0.000 2.046 433 L HA -0.109 4.221 4.340 -0.018 0.000 0.208 433 L C 2.535 179.279 176.870 -0.211 0.000 1.077 433 L CA 1.446 56.115 54.840 -0.284 0.000 0.747 433 L CB -0.912 40.719 42.059 -0.713 0.000 0.896 433 L HN 0.352 nan 8.230 nan 0.000 0.432 434 V N -3.879 115.941 119.914 -0.155 0.000 2.407 434 V HA -0.251 3.858 4.120 -0.018 0.000 0.248 434 V C 2.287 178.344 176.094 -0.061 0.000 1.055 434 V CA 1.395 63.659 62.300 -0.060 0.000 1.049 434 V CB -1.006 30.738 31.823 -0.131 0.000 0.662 434 V HN 0.139 nan 8.190 nan 0.000 0.455 435 F N 2.565 122.460 119.950 -0.092 0.000 2.113 435 F HA -0.079 4.440 4.527 -0.013 0.000 0.297 435 F C 3.012 178.771 175.800 -0.068 0.000 1.103 435 F CA 2.415 60.354 58.000 -0.103 0.000 1.248 435 F CB -1.063 37.809 39.000 -0.214 0.000 0.999 435 F HN 0.375 nan 8.300 nan 0.000 0.475 436 T N -2.956 111.675 114.554 0.128 0.000 2.777 436 T HA -0.145 4.194 4.350 -0.018 0.000 0.266 436 T C 0.662 175.422 174.700 0.100 0.000 1.040 436 T CA 1.193 63.339 62.100 0.077 0.000 1.141 436 T CB -0.263 68.630 68.868 0.042 0.000 0.868 436 T HN 0.038 nan 8.240 nan 0.000 0.444 437 D N 0.790 121.278 120.400 0.146 0.000 2.481 437 D HA 0.325 4.954 4.640 -0.018 0.000 0.246 437 D C -1.206 175.224 176.300 0.218 0.000 1.109 437 D CA -0.579 53.532 54.000 0.185 0.000 0.845 437 D CB 1.611 42.584 40.800 0.288 0.000 1.160 437 D HN 0.271 nan 8.370 nan 0.000 0.534 438 K N 5.113 125.579 120.400 0.109 0.000 2.262 438 K HA 0.364 4.674 4.320 -0.018 0.000 0.282 438 K C -2.236 174.355 176.600 -0.016 0.000 1.066 438 K CA -1.622 54.699 56.287 0.056 0.000 0.901 438 K CB 1.098 33.616 32.500 0.031 0.000 1.089 438 K HN 0.304 nan 8.250 nan 0.000 0.476 439 P HA 0.072 nan 4.420 nan 0.000 0.276 439 P C -0.443 176.731 177.300 -0.211 0.000 1.244 439 P CA -0.262 62.783 63.100 -0.091 0.000 0.801 439 P CB 1.019 32.731 31.700 0.020 0.000 1.006 440 D N 0.216 120.409 120.400 -0.344 0.000 2.117 440 D HA -0.003 4.627 4.640 -0.018 0.000 0.198 440 D C 0.360 176.048 176.300 -1.021 0.000 0.982 440 D CA 1.712 55.351 54.000 -0.602 0.000 0.828 440 D CB -0.086 40.391 40.800 -0.538 0.000 0.967 440 D HN 0.333 nan 8.370 nan 0.000 0.464 441 F N -0.984 118.791 119.950 -0.292 0.000 2.629 441 F HA 0.459 4.986 4.527 -0.000 0.000 0.316 441 F C -0.078 175.791 175.800 0.115 0.000 1.081 441 F CA -0.879 57.059 58.000 -0.103 0.000 0.954 441 F CB 1.632 40.567 39.000 -0.109 0.000 1.337 441 F HN -0.402 nan 8.300 nan 0.000 0.474 442 M N 2.798 122.653 119.600 0.425 0.000 2.243 442 M HA 0.540 5.010 4.480 -0.018 0.000 0.324 442 M C -1.371 175.116 176.300 0.312 0.000 1.031 442 M CA -0.347 55.197 55.300 0.407 0.000 0.949 442 M CB 1.823 34.675 32.600 0.419 0.000 1.615 442 M HN 0.376 nan 8.290 nan 0.000 0.430 443 I N 2.785 123.465 120.570 0.184 0.000 2.362 443 I HA 0.796 4.955 4.170 -0.018 0.000 0.289 443 I C 0.301 176.115 176.117 -0.506 0.000 0.994 443 I CA -0.364 60.912 61.300 -0.039 0.000 1.158 443 I CB 1.718 39.710 38.000 -0.013 0.000 1.315 443 I HN 0.849 nan 8.210 nan 0.000 0.451 444 G N 4.726 113.116 108.800 -0.683 0.000 2.428 444 G HA2 0.180 4.130 3.960 -0.018 0.000 0.304 444 G HA3 0.180 4.130 3.960 -0.018 0.000 0.304 444 G C -1.553 173.009 174.900 -0.563 0.000 1.303 444 G CA -0.754 43.527 45.100 -1.364 0.000 0.825 444 G HN 0.586 nan 8.290 nan 0.000 0.484 445 N N -0.823 117.672 118.700 -0.342 0.000 2.366 445 N HA 0.312 5.042 4.740 -0.018 0.000 0.277 445 N C 1.206 176.671 175.510 -0.075 0.000 1.275 445 N CA 0.257 53.207 53.050 -0.166 0.000 0.964 445 N CB 0.371 38.738 38.487 -0.200 0.000 1.167 445 N HN 0.259 nan 8.380 nan 0.000 0.568 446 S N -1.487 114.016 115.700 -0.328 0.000 2.493 446 S HA -0.087 4.373 4.470 -0.018 0.000 0.243 446 S C 0.947 175.390 174.600 -0.262 0.000 0.991 446 S CA 0.571 58.573 58.200 -0.330 0.000 0.957 446 S CB -0.739 62.184 63.200 -0.462 0.000 0.756 446 S HN 0.467 nan 8.310 nan 0.000 0.521 447 Y N 1.256 121.598 120.300 0.070 0.000 2.421 447 Y HA 0.061 4.604 4.550 -0.012 0.000 0.292 447 Y C 2.437 178.413 175.900 0.127 0.000 1.136 447 Y CA 0.186 58.366 58.100 0.135 0.000 1.255 447 Y CB -0.928 37.638 38.460 0.177 0.000 0.991 447 Y HN 0.324 nan 8.280 nan 0.000 0.552 448 G N 0.204 109.223 108.800 0.366 0.000 2.744 448 G HA2 -0.179 3.771 3.960 -0.018 0.000 0.211 448 G HA3 -0.179 3.771 3.960 -0.018 0.000 0.211 448 G C 1.708 176.677 174.900 0.115 0.000 1.143 448 G CA 0.554 45.852 45.100 0.331 0.000 0.788 448 G HN 0.494 nan 8.290 nan 0.000 0.534 449 K N -0.193 120.144 120.400 -0.106 0.000 2.097 449 K HA -0.063 4.246 4.320 -0.018 0.000 0.206 449 K C 1.799 178.291 176.600 -0.180 0.000 1.049 449 K CA 1.171 57.312 56.287 -0.244 0.000 0.933 449 K CB -0.447 31.767 32.500 -0.477 0.000 0.717 449 K HN 0.188 nan 8.250 nan 0.000 0.442 450 F N 1.770 121.793 119.950 0.123 0.000 2.186 450 F HA 0.017 4.540 4.527 -0.007 0.000 0.299 450 F C 2.202 178.060 175.800 0.097 0.000 1.090 450 F CA 0.523 58.590 58.000 0.112 0.000 1.307 450 F CB -0.513 38.567 39.000 0.135 0.000 1.019 450 F HN -0.065 nan 8.300 nan 0.000 0.489 451 I N -0.341 120.356 120.570 0.212 0.000 2.226 451 I HA -0.308 3.852 4.170 -0.018 0.000 0.245 451 I C 2.592 178.740 176.117 0.053 0.000 1.100 451 I CA 1.346 62.700 61.300 0.090 0.000 1.374 451 I CB -0.528 37.471 38.000 -0.001 0.000 1.057 451 I HN 0.222 nan 8.210 nan 0.000 0.413 452 Q N 0.889 120.731 119.800 0.069 0.000 2.084 452 Q HA -0.257 4.072 4.340 -0.018 0.000 0.202 452 Q C 2.474 178.517 176.000 0.071 0.000 0.978 452 Q CA 1.437 57.269 55.803 0.047 0.000 0.844 452 Q CB -0.080 28.692 28.738 0.056 0.000 0.898 452 Q HN 0.264 nan 8.270 nan 0.000 0.426 453 R N 0.625 121.193 120.500 0.114 0.000 2.081 453 R HA -0.160 4.169 4.340 -0.018 0.000 0.235 453 R C 1.339 177.745 176.300 0.176 0.000 1.131 453 R CA 1.904 58.086 56.100 0.136 0.000 0.960 453 R CB -0.390 30.017 30.300 0.178 0.000 0.856 453 R HN 0.405 nan 8.270 nan 0.000 0.436 454 D N -0.306 120.229 120.400 0.225 0.000 2.117 454 D HA -0.119 4.511 4.640 -0.018 0.000 0.198 454 D C 1.848 178.432 176.300 0.474 0.000 0.982 454 D CA 2.179 56.415 54.000 0.393 0.000 0.828 454 D CB -0.329 40.734 40.800 0.438 0.000 0.967 454 D HN 0.454 nan 8.370 nan 0.000 0.464 455 T N 0.163 114.780 114.554 0.105 0.000 2.746 455 T HA -0.159 4.180 4.350 -0.018 0.000 0.267 455 T C 2.087 176.908 174.700 0.201 0.000 1.039 455 T CA 0.632 62.699 62.100 -0.054 0.000 1.142 455 T CB -0.632 68.066 68.868 -0.282 0.000 0.866 455 T HN 0.030 nan 8.240 nan 0.000 0.444 456 L N 1.128 122.449 121.223 0.164 0.000 2.187 456 L HA -0.044 4.285 4.340 -0.018 0.000 0.213 456 L C 2.378 179.388 176.870 0.234 0.000 1.100 456 L CA 1.807 56.747 54.840 0.167 0.000 0.765 456 L CB -1.059 41.069 42.059 0.115 0.000 0.904 456 L HN 0.408 nan 8.230 nan 0.000 0.437 457 H N -0.165 119.000 119.070 0.159 0.000 2.357 457 H HA -0.167 4.378 4.556 -0.019 0.000 0.301 457 H C 2.314 177.765 175.328 0.206 0.000 1.082 457 H CA 2.220 58.303 56.048 0.058 0.000 1.342 457 H CB 0.060 29.698 29.762 -0.206 0.000 1.389 457 H HN 0.391 nan 8.280 nan 0.000 0.511 458 K N -0.563 120.103 120.400 0.443 0.000 2.025 458 K HA 0.024 4.333 4.320 -0.018 0.000 0.207 458 K C 0.392 177.161 176.600 0.282 0.000 1.049 458 K CA 1.180 57.678 56.287 0.352 0.000 0.933 458 K CB -0.023 32.672 32.500 0.325 0.000 0.714 458 K HN 0.419 nan 8.250 nan 0.000 0.438 459 G N -0.837 108.225 108.800 0.436 0.000 2.523 459 G HA2 0.090 4.040 3.960 -0.018 0.000 0.291 459 G HA3 0.090 4.040 3.960 -0.018 0.000 0.291 459 G C -0.750 174.288 174.900 0.230 0.000 1.450 459 G CA -0.601 44.746 45.100 0.413 0.000 0.790 459 G HN -0.048 nan 8.290 nan 0.000 0.496 460 K N -0.160 120.292 120.400 0.088 0.000 2.057 460 K HA -0.084 4.225 4.320 -0.018 0.000 0.206 460 K C 2.342 178.899 176.600 -0.071 0.000 1.050 460 K CA 1.808 58.103 56.287 0.013 0.000 0.935 460 K CB 0.002 32.498 32.500 -0.006 0.000 0.715 460 K HN 0.647 nan 8.250 nan 0.000 0.439 461 E N -0.202 119.873 120.200 -0.208 0.000 2.268 461 E HA -0.172 4.168 4.350 -0.018 0.000 0.195 461 E C 1.357 177.663 176.600 -0.491 0.000 0.995 461 E CA 1.049 57.213 56.400 -0.393 0.000 0.836 461 E CB -0.276 29.105 29.700 -0.531 0.000 0.763 461 E HN 0.301 nan 8.360 nan 0.000 0.491 462 F N 1.884 121.829 119.950 -0.010 0.000 2.776 462 F HA 0.192 4.708 4.527 -0.018 0.000 0.300 462 F C 1.203 176.954 175.800 -0.082 0.000 1.116 462 F CA -0.258 57.728 58.000 -0.023 0.000 1.375 462 F CB -0.058 38.971 39.000 0.049 0.000 1.109 462 F HN -0.023 nan 8.300 nan 0.000 0.585 463 E N 1.518 121.738 120.200 0.034 0.000 2.384 463 E HA 0.214 4.553 4.350 -0.018 0.000 0.266 463 E C -0.943 175.602 176.600 -0.092 0.000 1.012 463 E CA -0.093 56.297 56.400 -0.018 0.000 0.901 463 E CB 0.895 30.596 29.700 0.002 0.000 0.967 463 E HN -0.060 nan 8.360 nan 0.000 0.435 464 V N 6.964 126.820 119.914 -0.097 0.000 2.350 464 V HA 0.297 4.406 4.120 -0.018 0.000 0.285 464 V C -2.231 173.850 176.094 -0.022 0.000 1.014 464 V CA -1.935 60.294 62.300 -0.119 0.000 0.831 464 V CB 1.256 33.023 31.823 -0.093 0.000 1.000 464 V HN 0.771 nan 8.190 nan 0.000 0.433 465 P HA 0.194 nan 4.420 nan 0.000 0.271 465 P C -0.706 176.752 177.300 0.263 0.000 1.216 465 P CA -0.321 62.878 63.100 0.164 0.000 0.776 465 P CB 0.718 32.600 31.700 0.303 0.000 0.881 466 L N 4.543 125.883 121.223 0.194 0.000 2.289 466 L HA 0.469 4.799 4.340 -0.018 0.000 0.285 466 L C -0.958 175.998 176.870 0.143 0.000 1.049 466 L CA -0.027 54.927 54.840 0.191 0.000 0.804 466 L CB 0.125 42.274 42.059 0.150 0.000 1.195 466 L HN 0.241 nan 8.230 nan 0.000 0.428 467 I N 5.344 125.989 120.570 0.125 0.000 2.362 467 I HA 0.431 4.591 4.170 -0.018 0.000 0.289 467 I C -0.225 175.893 176.117 0.003 0.000 0.994 467 I CA -0.699 60.629 61.300 0.047 0.000 1.158 467 I CB 1.244 39.266 38.000 0.036 0.000 1.315 467 I HN 0.583 nan 8.210 nan 0.000 0.451 468 R N 7.564 128.058 120.500 -0.011 0.000 2.202 468 R HA 0.697 5.026 4.340 -0.018 0.000 0.334 468 R C -0.950 175.356 176.300 0.010 0.000 1.036 468 R CA -0.234 55.846 56.100 -0.033 0.000 0.878 468 R CB 0.808 31.088 30.300 -0.033 0.000 1.067 468 R HN 0.534 nan 8.270 nan 0.000 0.457 469 I N 1.786 122.362 120.570 0.010 0.000 2.607 469 I HA 0.625 4.785 4.170 -0.018 0.000 0.290 469 I C 0.249 176.375 176.117 0.015 0.000 1.129 469 I CA -0.659 60.727 61.300 0.143 0.000 1.042 469 I CB 2.399 40.528 38.000 0.214 0.000 1.242 469 I HN 0.872 nan 8.210 nan 0.000 0.421 470 G N 4.647 113.411 108.800 -0.059 0.000 2.331 470 G HA2 0.165 4.114 3.960 -0.018 0.000 0.402 470 G HA3 0.165 4.114 3.960 -0.018 0.000 0.402 470 G C -2.102 172.597 174.900 -0.334 0.000 1.275 470 G CA -0.805 44.008 45.100 -0.478 0.000 1.003 470 G HN 0.609 nan 8.290 nan 0.000 0.500 471 F N 1.815 121.461 119.950 -0.505 0.000 2.578 471 F HA 0.796 5.310 4.527 -0.021 0.000 0.311 471 F C -2.346 173.203 175.800 -0.419 0.000 1.094 471 F CA -1.966 55.696 58.000 -0.563 0.000 0.923 471 F CB 2.737 41.394 39.000 -0.571 0.000 1.230 471 F HN 0.507 nan 8.300 nan 0.000 0.450 472 P HA 0.427 nan 4.420 nan 0.000 0.286 472 P C -1.063 175.551 177.300 -1.144 0.000 1.261 472 P CA -0.199 61.846 63.100 -1.758 0.000 0.821 472 P CB 2.147 32.342 31.700 -2.509 0.000 1.013 473 I N 2.954 123.139 120.570 -0.642 0.000 2.382 473 I HA 0.243 4.402 4.170 -0.018 0.000 0.285 473 I C 0.154 176.071 176.117 -0.335 0.000 1.007 473 I CA -0.489 60.559 61.300 -0.420 0.000 1.142 473 I CB 1.000 38.929 38.000 -0.119 0.000 1.289 473 I HN 0.192 nan 8.210 nan 0.000 0.453 474 F N 2.253 122.067 119.950 -0.226 0.000 2.746 474 F HA 0.078 4.594 4.527 -0.019 0.000 0.313 474 F C 1.607 177.341 175.800 -0.110 0.000 1.095 474 F CA -0.486 57.399 58.000 -0.192 0.000 1.224 474 F CB -0.145 38.723 39.000 -0.220 0.000 1.060 474 F HN 0.475 nan 8.300 nan 0.000 0.584 475 D N -0.940 119.495 120.400 0.058 0.000 2.349 475 D HA 0.094 4.723 4.640 -0.018 0.000 0.214 475 D C 0.635 176.979 176.300 0.072 0.000 1.063 475 D CA 0.296 54.328 54.000 0.052 0.000 0.847 475 D CB 0.302 41.096 40.800 -0.011 0.000 0.933 475 D HN -0.084 nan 8.370 nan 0.000 0.513 476 R N -0.140 120.414 120.500 0.089 0.000 2.837 476 R HA 0.411 4.741 4.340 -0.018 0.000 0.271 476 R C -0.655 175.759 176.300 0.191 0.000 0.993 476 R CA -0.596 55.571 56.100 0.111 0.000 0.931 476 R CB 1.193 31.521 30.300 0.047 0.000 1.206 476 R HN 0.252 nan 8.270 nan 0.000 0.474 477 H N 1.795 120.810 119.070 -0.091 0.000 2.458 477 H HA 0.230 4.774 4.556 -0.020 0.000 0.330 477 H C -0.115 175.095 175.328 -0.197 0.000 1.111 477 H CA -0.539 55.351 56.048 -0.263 0.000 1.245 477 H CB 1.067 30.623 29.762 -0.344 0.000 1.456 477 H HN 0.610 nan 8.280 nan 0.000 0.488 478 H N 1.636 120.834 119.070 0.214 0.000 2.899 478 H HA -0.174 4.367 4.556 -0.026 0.000 0.282 478 H C 1.063 176.444 175.328 0.088 0.000 1.198 478 H CA 0.488 56.642 56.048 0.176 0.000 1.140 478 H CB -1.464 28.358 29.762 0.101 0.000 1.317 478 H HN 0.675 nan 8.280 nan 0.000 0.375 479 L N 0.740 122.075 121.223 0.186 0.000 2.395 479 L HA -0.090 4.240 4.340 -0.018 0.000 0.218 479 L C 2.689 179.726 176.870 0.279 0.000 1.130 479 L CA 1.147 56.092 54.840 0.175 0.000 0.826 479 L CB -0.390 41.765 42.059 0.159 0.000 0.941 479 L HN 0.471 nan 8.230 nan 0.000 0.451 480 H N -0.010 119.143 119.070 0.139 0.000 2.567 480 H HA -0.054 4.490 4.556 -0.020 0.000 0.276 480 H C 1.492 177.026 175.328 0.342 0.000 1.016 480 H CA 0.440 56.611 56.048 0.206 0.000 1.186 480 H CB -0.242 29.416 29.762 -0.174 0.000 1.351 480 H HN 0.345 nan 8.280 nan 0.000 0.605 481 R N 0.645 121.018 120.500 -0.212 0.000 2.317 481 R HA 0.171 4.500 4.340 -0.018 0.000 0.208 481 R C 0.360 176.642 176.300 -0.031 0.000 0.914 481 R CA -0.097 55.901 56.100 -0.170 0.000 1.060 481 R CB 0.520 30.698 30.300 -0.203 0.000 1.015 481 R HN 0.091 nan 8.270 nan 0.000 0.498 482 S N 0.247 115.942 115.700 -0.009 0.000 2.634 482 S HA 0.200 4.659 4.470 -0.018 0.000 0.261 482 S C 0.237 174.684 174.600 -0.255 0.000 1.271 482 S CA 0.040 58.137 58.200 -0.172 0.000 0.985 482 S CB 1.418 64.417 63.200 -0.335 0.000 0.968 482 S HN 0.030 nan 8.310 nan 0.000 0.568 483 T N 0.898 115.281 114.554 -0.286 0.000 2.848 483 T HA 0.460 4.799 4.350 -0.018 0.000 0.285 483 T C 0.862 175.388 174.700 -0.289 0.000 0.995 483 T CA -0.721 61.235 62.100 -0.240 0.000 0.970 483 T CB 1.590 70.372 68.868 -0.143 0.000 0.976 483 T HN 0.721 nan 8.240 nan 0.000 0.441 484 T N 0.019 114.423 114.554 -0.249 0.000 2.969 484 T HA 0.355 4.695 4.350 -0.018 0.000 0.250 484 T C 0.671 175.268 174.700 -0.171 0.000 1.021 484 T CA -0.201 61.789 62.100 -0.184 0.000 1.003 484 T CB 0.003 68.852 68.868 -0.032 0.000 1.040 484 T HN 0.366 nan 8.240 nan 0.000 0.492 485 L N 1.974 123.096 121.223 -0.169 0.000 2.418 485 L HA 0.600 4.929 4.340 -0.018 0.000 0.265 485 L C 1.354 178.077 176.870 -0.246 0.000 1.143 485 L CA 0.201 54.913 54.840 -0.212 0.000 0.809 485 L CB 0.193 42.106 42.059 -0.243 0.000 1.124 485 L HN 0.636 nan 8.230 nan 0.000 0.456 486 G N 0.716 109.336 108.800 -0.299 0.000 2.741 486 G HA2 -0.306 3.644 3.960 -0.018 0.000 0.222 486 G HA3 -0.306 3.644 3.960 -0.018 0.000 0.222 486 G C -0.088 174.659 174.900 -0.255 0.000 1.364 486 G CA 0.132 45.019 45.100 -0.355 0.000 0.866 486 G HN 0.537 nan 8.290 nan 0.000 0.555 487 Y N 0.394 120.628 120.300 -0.112 0.000 2.200 487 Y HA 0.026 4.564 4.550 -0.020 0.000 0.290 487 Y C 2.851 178.682 175.900 -0.114 0.000 1.137 487 Y CA 1.965 60.004 58.100 -0.102 0.000 1.163 487 Y CB -0.571 37.859 38.460 -0.050 0.000 0.988 487 Y HN 0.815 nan 8.280 nan 0.000 0.518 488 E N -0.105 120.118 120.200 0.037 0.000 2.077 488 E HA -0.149 4.190 4.350 -0.018 0.000 0.193 488 E C 2.538 179.091 176.600 -0.079 0.000 0.989 488 E CA 1.290 57.679 56.400 -0.017 0.000 0.800 488 E CB -0.552 29.128 29.700 -0.033 0.000 0.746 488 E HN 0.438 nan 8.360 nan 0.000 0.452 489 G N 0.630 109.350 108.800 -0.133 0.000 2.402 489 G HA2 -0.236 3.713 3.960 -0.018 0.000 0.216 489 G HA3 -0.236 3.713 3.960 -0.018 0.000 0.216 489 G C 1.687 176.448 174.900 -0.232 0.000 1.162 489 G CA 0.915 45.904 45.100 -0.186 0.000 0.777 489 G HN 0.429 nan 8.290 nan 0.000 0.539 490 A N 0.759 123.401 122.820 -0.298 0.000 1.902 490 A HA -0.006 4.303 4.320 -0.018 0.000 0.217 490 A C 2.471 179.956 177.584 -0.165 0.000 1.181 490 A CA 1.865 53.597 52.037 -0.509 0.000 0.623 490 A CB -0.387 18.309 19.000 -0.506 0.000 0.818 490 A HN 0.383 nan 8.150 nan 0.000 0.443 491 M N -1.114 118.450 119.600 -0.060 0.000 2.159 491 M HA -0.226 4.243 4.480 -0.018 0.000 0.263 491 M C 2.460 178.753 176.300 -0.010 0.000 1.063 491 M CA 1.663 56.964 55.300 0.003 0.000 1.110 491 M CB -0.452 32.149 32.600 0.003 0.000 1.374 491 M HN 0.506 nan 8.290 nan 0.000 0.411 492 Q N 0.330 120.098 119.800 -0.053 0.000 2.079 492 Q HA -0.108 4.222 4.340 -0.018 0.000 0.200 492 Q C 2.028 178.001 176.000 -0.045 0.000 0.974 492 Q CA 1.276 57.042 55.803 -0.061 0.000 0.840 492 Q CB -0.100 28.575 28.738 -0.104 0.000 0.898 492 Q HN 0.552 nan 8.270 nan 0.000 0.430 493 I N 0.556 121.097 120.570 -0.048 0.000 2.226 493 I HA -0.283 3.876 4.170 -0.018 0.000 0.245 493 I C 2.372 178.539 176.117 0.085 0.000 1.100 493 I CA 0.787 62.091 61.300 0.007 0.000 1.374 493 I CB -0.204 37.799 38.000 0.005 0.000 1.057 493 I HN 0.232 nan 8.210 nan 0.000 0.413 494 L N 0.286 121.608 121.223 0.165 0.000 2.046 494 L HA -0.225 4.104 4.340 -0.018 0.000 0.208 494 L C 2.563 179.457 176.870 0.040 0.000 1.077 494 L CA 1.801 56.723 54.840 0.136 0.000 0.747 494 L CB -0.389 41.777 42.059 0.178 0.000 0.896 494 L HN 0.220 nan 8.230 nan 0.000 0.432 495 T N -1.294 113.273 114.554 0.022 0.000 2.746 495 T HA -0.167 4.172 4.350 -0.018 0.000 0.267 495 T C 1.743 176.425 174.700 -0.029 0.000 1.039 495 T CA 1.856 63.952 62.100 -0.006 0.000 1.142 495 T CB -0.460 68.400 68.868 -0.012 0.000 0.866 495 T HN 0.410 nan 8.240 nan 0.000 0.444 496 T N 2.404 116.938 114.554 -0.033 0.000 2.746 496 T HA 0.062 4.402 4.350 -0.018 0.000 0.267 496 T C 1.994 176.645 174.700 -0.080 0.000 1.039 496 T CA 0.874 62.941 62.100 -0.054 0.000 1.142 496 T CB -0.434 68.405 68.868 -0.049 0.000 0.866 496 T HN 0.244 nan 8.240 nan 0.000 0.444 497 L N 0.539 121.721 121.223 -0.068 0.000 2.056 497 L HA -0.026 4.304 4.340 -0.018 0.000 0.207 497 L C 2.714 179.540 176.870 -0.074 0.000 1.078 497 L CA 0.814 55.604 54.840 -0.083 0.000 0.749 497 L CB -0.681 41.334 42.059 -0.073 0.000 0.901 497 L HN 0.145 nan 8.230 nan 0.000 0.433 498 V N 0.277 120.170 119.914 -0.035 0.000 2.358 498 V HA -0.267 3.842 4.120 -0.018 0.000 0.246 498 V C 1.891 177.929 176.094 -0.094 0.000 1.047 498 V CA 2.296 64.586 62.300 -0.018 0.000 1.035 498 V CB -0.417 31.422 31.823 0.026 0.000 0.658 498 V HN 0.533 nan 8.190 nan 0.000 0.452 499 N N -0.392 118.248 118.700 -0.099 0.000 2.309 499 N HA -0.123 4.606 4.740 -0.018 0.000 0.182 499 N C 1.940 177.361 175.510 -0.148 0.000 1.018 499 N CA 1.269 54.245 53.050 -0.123 0.000 0.876 499 N CB -0.116 38.318 38.487 -0.090 0.000 0.972 499 N HN 0.418 nan 8.380 nan 0.000 0.434 500 S N 0.806 116.395 115.700 -0.185 0.000 2.368 500 S HA 0.007 4.466 4.470 -0.018 0.000 0.224 500 S C 1.914 176.338 174.600 -0.293 0.000 1.029 500 S CA 0.667 58.709 58.200 -0.263 0.000 0.988 500 S CB -0.060 62.891 63.200 -0.415 0.000 0.838 500 S HN 0.242 nan 8.310 nan 0.000 0.462 501 I N 1.287 121.679 120.570 -0.296 0.000 2.252 501 I HA -0.163 3.996 4.170 -0.018 0.000 0.245 501 I C 1.947 177.999 176.117 -0.109 0.000 1.102 501 I CA 1.069 62.313 61.300 -0.093 0.000 1.385 501 I CB -0.269 37.737 38.000 0.009 0.000 1.064 501 I HN 0.231 nan 8.210 nan 0.000 0.414 502 L N 0.113 121.190 121.223 -0.243 0.000 2.141 502 L HA -0.189 4.141 4.340 -0.018 0.000 0.209 502 L C 2.546 179.286 176.870 -0.217 0.000 1.094 502 L CA 0.950 55.571 54.840 -0.365 0.000 0.763 502 L CB -0.487 41.306 42.059 -0.443 0.000 0.908 502 L HN 0.226 nan 8.230 nan 0.000 0.437 503 E N 0.721 120.840 120.200 -0.135 0.000 2.072 503 E HA -0.247 4.092 4.350 -0.018 0.000 0.191 503 E C 2.179 178.763 176.600 -0.027 0.000 0.985 503 E CA 1.244 57.599 56.400 -0.076 0.000 0.801 503 E CB -0.004 29.662 29.700 -0.056 0.000 0.750 503 E HN 0.087 nan 8.360 nan 0.000 0.452 504 R N -0.037 120.476 120.500 0.021 0.000 2.075 504 R HA -0.036 4.294 4.340 -0.018 0.000 0.232 504 R C 2.237 178.548 176.300 0.019 0.000 1.126 504 R CA 1.233 57.380 56.100 0.078 0.000 0.963 504 R CB -1.050 29.398 30.300 0.247 0.000 0.858 504 R HN 0.358 nan 8.270 nan 0.000 0.435 505 L N 0.793 121.999 121.223 -0.029 0.000 2.046 505 L HA -0.127 4.202 4.340 -0.018 0.000 0.208 505 L C 1.239 178.086 176.870 -0.038 0.000 1.077 505 L CA 2.089 56.892 54.840 -0.062 0.000 0.747 505 L CB -0.868 41.086 42.059 -0.176 0.000 0.896 505 L HN 0.170 nan 8.230 nan 0.000 0.432 506 D N -0.525 119.846 120.400 -0.048 0.000 2.117 506 D HA -0.232 4.397 4.640 -0.018 0.000 0.197 506 D C 2.117 178.491 176.300 0.123 0.000 0.987 506 D CA 1.466 55.500 54.000 0.057 0.000 0.829 506 D CB -0.006 40.790 40.800 -0.007 0.000 0.961 506 D HN 0.601 nan 8.370 nan 0.000 0.460 507 E N 0.733 120.959 120.200 0.044 0.000 2.077 507 E HA -0.201 4.139 4.350 -0.018 0.000 0.193 507 E C 1.629 178.226 176.600 -0.006 0.000 0.989 507 E CA 1.042 57.454 56.400 0.019 0.000 0.800 507 E CB 0.050 29.757 29.700 0.012 0.000 0.746 507 E HN 0.320 nan 8.360 nan 0.000 0.452 508 E N -0.426 119.769 120.200 -0.008 0.000 2.204 508 E HA -0.115 4.224 4.350 -0.018 0.000 0.194 508 E C 1.711 178.283 176.600 -0.047 0.000 0.989 508 E CA 1.532 57.914 56.400 -0.030 0.000 0.824 508 E CB 0.067 29.748 29.700 -0.032 0.000 0.756 508 E HN 0.412 nan 8.360 nan 0.000 0.477 509 T N -1.854 112.687 114.554 -0.021 0.000 3.105 509 T HA 0.190 4.529 4.350 -0.018 0.000 0.253 509 T C 1.436 176.032 174.700 -0.174 0.000 1.047 509 T CA -0.313 61.752 62.100 -0.058 0.000 0.944 509 T CB 0.254 69.127 68.868 0.008 0.000 1.016 509 T HN -0.078 nan 8.240 nan 0.000 0.544 510 R N 1.385 121.738 120.500 -0.246 0.000 2.276 510 R HA 0.231 4.561 4.340 -0.018 0.000 0.203 510 R C 1.266 177.389 176.300 -0.294 0.000 1.017 510 R CA 0.179 55.979 56.100 -0.499 0.000 1.010 510 R CB -0.505 29.616 30.300 -0.297 0.000 0.900 510 R HN 0.480 nan 8.270 nan 0.000 0.469 511 G N 0.911 109.609 108.800 -0.169 0.000 2.365 511 G HA2 0.146 4.095 3.960 -0.018 0.000 0.249 511 G HA3 0.146 4.095 3.960 -0.018 0.000 0.249 511 G C -0.459 174.387 174.900 -0.090 0.000 1.288 511 G CA -0.501 44.537 45.100 -0.104 0.000 0.887 511 G HN 0.173 nan 8.290 nan 0.000 0.524 512 M N 2.206 121.766 119.600 -0.067 0.000 2.246 512 M HA 0.143 4.613 4.480 -0.018 0.000 0.350 512 M C 1.058 177.355 176.300 -0.005 0.000 1.406 512 M CA 0.543 55.820 55.300 -0.039 0.000 1.089 512 M CB 0.196 32.776 32.600 -0.032 0.000 1.782 512 M HN 0.829 nan 8.290 nan 0.000 0.457 513 Q N 2.347 122.157 119.800 0.016 0.000 2.457 513 Q HA -0.308 4.022 4.340 -0.018 0.000 0.283 513 Q C -0.626 175.409 176.000 0.058 0.000 1.234 513 Q CA 0.930 56.759 55.803 0.044 0.000 0.877 513 Q CB -1.144 27.611 28.738 0.028 0.000 1.250 513 Q HN 0.957 nan 8.270 nan 0.000 0.481 514 A N -1.632 121.228 122.820 0.066 0.000 1.878 514 A HA 0.188 4.497 4.320 -0.018 0.000 0.201 514 A C 1.267 178.936 177.584 0.142 0.000 1.831 514 A CA 0.803 52.888 52.037 0.080 0.000 1.050 514 A CB 0.199 19.218 19.000 0.031 0.000 1.063 514 A HN 0.706 nan 8.150 nan 0.000 0.588 515 T N -1.600 112.974 114.554 0.033 0.000 3.058 515 T HA 0.119 4.458 4.350 -0.018 0.000 0.278 515 T C 0.645 175.177 174.700 -0.280 0.000 0.974 515 T CA 0.852 62.882 62.100 -0.116 0.000 0.893 515 T CB 0.074 68.870 68.868 -0.121 0.000 1.138 515 T HN 0.363 nan 8.240 nan 0.000 0.529 516 D N 1.606 121.936 120.400 -0.117 0.000 2.392 516 D HA -0.148 4.481 4.640 -0.018 0.000 0.228 516 D C 1.579 177.863 176.300 -0.028 0.000 1.003 516 D CA 0.379 54.327 54.000 -0.086 0.000 0.917 516 D CB -0.783 39.976 40.800 -0.068 0.000 0.890 516 D HN 0.708 nan 8.370 nan 0.000 0.532 517 Y N -0.049 120.280 120.300 0.048 0.000 2.352 517 Y HA 0.034 4.575 4.550 -0.014 0.000 0.292 517 Y C 1.567 177.507 175.900 0.066 0.000 1.136 517 Y CA 1.052 59.181 58.100 0.049 0.000 1.227 517 Y CB -1.059 37.421 38.460 0.033 0.000 0.991 517 Y HN -0.020 nan 8.280 nan 0.000 0.545 518 N N -0.349 118.034 118.700 -0.529 0.000 2.230 518 N HA -0.074 4.656 4.740 -0.018 0.000 0.202 518 N C -0.346 175.116 175.510 -0.080 0.000 1.119 518 N CA -0.109 52.788 53.050 -0.254 0.000 0.851 518 N CB -0.553 37.709 38.487 -0.376 0.000 0.990 518 N HN 0.426 nan 8.380 nan 0.000 0.497 519 H N 0.570 119.548 119.070 -0.154 0.000 2.970 519 H HA 0.190 4.734 4.556 -0.020 0.000 0.226 519 H C -0.828 174.468 175.328 -0.053 0.000 1.909 519 H CA -0.545 55.443 56.048 -0.100 0.000 1.388 519 H CB -0.874 28.835 29.762 -0.088 0.000 1.773 519 H HN 0.091 nan 8.280 nan 0.000 0.559 520 D N 2.119 122.448 120.400 -0.118 0.000 2.424 520 D HA -0.071 4.558 4.640 -0.018 0.000 0.244 520 D C 1.464 177.675 176.300 -0.148 0.000 1.134 520 D CA -0.199 53.748 54.000 -0.090 0.000 0.881 520 D CB 1.160 41.947 40.800 -0.021 0.000 1.191 520 D HN 0.428 nan 8.370 nan 0.000 0.445 521 L N 3.061 124.236 121.223 -0.081 0.000 2.056 521 L HA -0.024 4.305 4.340 -0.018 0.000 0.207 521 L C 0.186 177.019 176.870 -0.062 0.000 1.078 521 L CA 1.439 56.235 54.840 -0.074 0.000 0.749 521 L CB 0.336 42.376 42.059 -0.032 0.000 0.901 521 L HN 0.205 nan 8.230 nan 0.000 0.433 522 V N 1.999 121.896 119.914 -0.029 0.000 2.357 522 V HA 0.478 4.587 4.120 -0.018 0.000 0.284 522 V C 0.118 176.229 176.094 0.029 0.000 1.018 522 V CA -0.634 61.663 62.300 -0.005 0.000 0.841 522 V CB 1.202 33.033 31.823 0.013 0.000 0.991 522 V HN 0.264 nan 8.190 nan 0.000 0.437 523 R N 0.000 120.517 120.500 0.028 0.000 2.786 523 R HA 0.000 4.329 4.340 -0.018 0.000 0.208 523 R CA 0.000 56.176 56.100 0.127 0.000 0.921 523 R CB 0.000 30.235 30.300 -0.108 0.000 0.687 523 R HN 0.000 nan 8.270 nan 0.000 0.535