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 2ot1_1_B DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSXXXXX DATA SEQUENCE XXXXXXXXSN HAY 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.095 177.300 -0.341 0.000 1.155 1 P CA 0.000 62.998 63.100 -0.169 0.000 0.800 1 P CB 0.000 31.679 31.700 -0.034 0.000 0.726 2 H N -0.325 118.728 119.070 -0.029 0.000 2.495 2 H HA 0.486 5.042 4.556 0.001 0.000 0.348 2 H C -0.383 174.774 175.328 -0.286 0.000 1.113 2 H CA -0.373 55.593 56.048 -0.135 0.000 1.195 2 H CB 2.520 32.222 29.762 -0.099 0.000 1.521 2 H HN 0.394 nan 8.280 nan 0.000 0.509 3 S N 2.321 117.871 115.700 -0.250 0.000 2.537 3 S HA 0.199 4.670 4.470 0.000 0.000 0.275 3 S C -0.523 173.710 174.600 -0.611 0.000 1.272 3 S CA -0.436 57.567 58.200 -0.328 0.000 1.050 3 S CB 0.101 63.194 63.200 -0.178 0.000 0.961 3 S HN 0.587 nan 8.310 nan 0.000 0.496 4 H N 4.609 123.611 119.070 -0.112 0.000 2.538 4 H HA 0.262 4.818 4.556 0.000 0.000 0.239 4 H C -2.290 172.966 175.328 -0.120 0.000 1.401 4 H CA -1.349 54.641 56.048 -0.096 0.000 1.499 4 H CB 0.206 29.913 29.762 -0.091 0.000 1.624 4 H HN 0.618 nan 8.280 nan 0.000 0.524 5 P HA -0.106 nan 4.420 nan 0.000 0.255 5 P C 0.904 178.184 177.300 -0.032 0.000 1.132 5 P CA 0.318 63.388 63.100 -0.049 0.000 0.766 5 P CB 0.593 32.266 31.700 -0.045 0.000 0.715 6 A N 4.424 127.222 122.820 -0.037 0.000 2.016 6 A HA 0.104 4.425 4.320 0.000 0.000 0.217 6 A C 1.105 178.676 177.584 -0.022 0.000 1.162 6 A CA 0.830 52.863 52.037 -0.007 0.000 0.662 6 A CB -0.089 18.934 19.000 0.038 0.000 0.812 6 A HN 0.564 nan 8.150 nan 0.000 0.450 7 L N -0.623 120.565 121.223 -0.058 0.000 2.371 7 L HA 0.417 4.758 4.340 0.000 0.000 0.262 7 L C 0.159 176.965 176.870 -0.108 0.000 1.006 7 L CA -0.824 53.961 54.840 -0.091 0.000 0.818 7 L CB 2.385 44.351 42.059 -0.155 0.000 1.354 7 L HN 0.208 nan 8.230 nan 0.000 0.415 8 T N -2.629 111.869 114.554 -0.093 0.000 2.881 8 T HA 0.359 4.709 4.350 0.000 0.000 0.278 8 T C -2.133 172.500 174.700 -0.111 0.000 0.982 8 T CA -1.793 60.257 62.100 -0.082 0.000 0.989 8 T CB 1.558 70.395 68.868 -0.053 0.000 1.058 8 T HN 0.300 nan 8.240 nan 0.000 0.529 9 P HA -0.050 nan 4.420 nan 0.000 0.218 9 P C 1.163 178.418 177.300 -0.075 0.000 1.148 9 P CA 0.941 63.986 63.100 -0.091 0.000 0.822 9 P CB 0.062 31.728 31.700 -0.056 0.000 0.784 10 E N -0.508 119.660 120.200 -0.054 0.000 2.072 10 E HA -0.169 4.181 4.350 0.000 0.000 0.191 10 E C 2.122 178.701 176.600 -0.034 0.000 0.985 10 E CA 1.189 57.569 56.400 -0.034 0.000 0.801 10 E CB -0.822 28.863 29.700 -0.024 0.000 0.750 10 E HN 0.386 nan 8.360 nan 0.000 0.452 11 Q N 0.297 120.065 119.800 -0.053 0.000 2.119 11 Q HA -0.076 4.264 4.340 0.000 0.000 0.201 11 Q C 1.979 177.943 176.000 -0.059 0.000 0.972 11 Q CA 1.065 56.842 55.803 -0.044 0.000 0.847 11 Q CB -0.052 28.655 28.738 -0.052 0.000 0.903 11 Q HN 0.172 nan 8.270 nan 0.000 0.433 12 K N 0.879 121.179 120.400 -0.166 0.000 2.057 12 K HA -0.162 4.158 4.320 0.000 0.000 0.207 12 K C 2.078 178.704 176.600 0.043 0.000 1.049 12 K CA 1.060 57.173 56.287 -0.289 0.000 0.931 12 K CB -0.071 32.050 32.500 -0.633 0.000 0.714 12 K HN 0.033 nan 8.250 nan 0.000 0.440 13 K N 1.612 122.022 120.400 0.015 0.000 2.032 13 K HA -0.252 4.068 4.320 0.000 0.000 0.209 13 K C 2.135 178.780 176.600 0.076 0.000 1.048 13 K CA 1.854 58.175 56.287 0.056 0.000 0.927 13 K CB -0.017 32.493 32.500 0.016 0.000 0.712 13 K HN 0.147 nan 8.250 nan 0.000 0.441 14 E N 0.591 120.824 120.200 0.056 0.000 2.058 14 E HA -0.229 4.122 4.350 0.000 0.000 0.194 14 E C 2.099 178.756 176.600 0.095 0.000 0.997 14 E CA 1.491 57.928 56.400 0.061 0.000 0.801 14 E CB -0.125 29.602 29.700 0.044 0.000 0.746 14 E HN 0.352 nan 8.360 nan 0.000 0.450 15 L N 0.331 121.633 121.223 0.132 0.000 2.046 15 L HA -0.155 4.186 4.340 0.000 0.000 0.208 15 L C 2.848 179.822 176.870 0.175 0.000 1.077 15 L CA 1.271 56.209 54.840 0.164 0.000 0.747 15 L CB -0.485 41.716 42.059 0.236 0.000 0.896 15 L HN 0.190 nan 8.230 nan 0.000 0.432 16 S N -0.403 115.445 115.700 0.246 0.000 2.368 16 S HA -0.195 4.275 4.470 0.000 0.000 0.224 16 S C 1.651 176.405 174.600 0.256 0.000 1.029 16 S CA 1.501 59.849 58.200 0.247 0.000 0.988 16 S CB -0.211 63.148 63.200 0.265 0.000 0.838 16 S HN 0.383 nan 8.310 nan 0.000 0.462 17 D N 1.303 121.785 120.400 0.136 0.000 2.117 17 D HA -0.048 4.592 4.640 0.000 0.000 0.197 17 D C 1.887 178.247 176.300 0.100 0.000 0.987 17 D CA 1.158 55.209 54.000 0.085 0.000 0.829 17 D CB -0.394 40.431 40.800 0.042 0.000 0.961 17 D HN 0.472 nan 8.370 nan 0.000 0.460 18 I N 1.133 121.756 120.570 0.087 0.000 2.142 18 I HA -0.254 3.917 4.170 0.000 0.000 0.240 18 I C 2.520 178.645 176.117 0.013 0.000 1.078 18 I CA 1.072 62.407 61.300 0.059 0.000 1.343 18 I CB -0.307 37.737 38.000 0.075 0.000 1.046 18 I HN -0.078 nan 8.210 nan 0.000 0.405 19 A N 0.284 123.109 122.820 0.007 0.000 1.908 19 A HA -0.282 4.039 4.320 0.000 0.000 0.218 19 A C 2.060 179.557 177.584 -0.145 0.000 1.181 19 A CA 2.022 53.996 52.037 -0.105 0.000 0.627 19 A CB -1.092 17.832 19.000 -0.126 0.000 0.818 19 A HN 0.460 nan 8.150 nan 0.000 0.445 20 H N -0.825 118.202 119.070 -0.071 0.000 2.389 20 H HA 0.025 4.581 4.556 0.001 0.000 0.299 20 H C 2.327 177.611 175.328 -0.072 0.000 1.081 20 H CA 1.529 57.538 56.048 -0.064 0.000 1.345 20 H CB -0.018 29.721 29.762 -0.038 0.000 1.393 20 H HN 0.420 nan 8.280 nan 0.000 0.520 21 R N 0.064 120.594 120.500 0.050 0.000 2.092 21 R HA -0.073 4.268 4.340 0.000 0.000 0.231 21 R C 2.093 178.353 176.300 -0.067 0.000 1.119 21 R CA 1.394 57.493 56.100 -0.000 0.000 0.970 21 R CB -0.230 30.074 30.300 0.008 0.000 0.864 21 R HN 0.351 nan 8.270 nan 0.000 0.440 22 I N 0.762 121.252 120.570 -0.133 0.000 2.315 22 I HA -0.174 3.996 4.170 0.000 0.000 0.248 22 I C 1.791 177.762 176.117 -0.243 0.000 1.117 22 I CA 1.080 62.239 61.300 -0.235 0.000 1.404 22 I CB -0.037 37.713 38.000 -0.417 0.000 1.071 22 I HN 0.031 nan 8.210 nan 0.000 0.419 23 V N -1.417 118.370 119.914 -0.213 0.000 3.099 23 V HA 0.534 4.655 4.120 0.000 0.000 0.356 23 V C 0.894 176.915 176.094 -0.121 0.000 1.364 23 V CA -0.779 61.399 62.300 -0.203 0.000 1.229 23 V CB -1.073 30.618 31.823 -0.221 0.000 1.227 23 V HN 0.156 nan 8.190 nan 0.000 0.493 24 A N 1.558 124.328 122.820 -0.082 0.000 2.547 24 A HA 0.427 4.747 4.320 0.000 0.000 0.233 24 A C -1.912 175.652 177.584 -0.033 0.000 1.067 24 A CA -0.631 51.387 52.037 -0.032 0.000 0.763 24 A CB -0.726 18.262 19.000 -0.019 0.000 1.007 24 A HN 0.508 nan 8.150 nan 0.000 0.506 25 P HA 0.125 nan 4.420 nan 0.000 0.257 25 P C 1.024 178.326 177.300 0.004 0.000 1.162 25 P CA 2.230 65.331 63.100 0.001 0.000 0.762 25 P CB 0.167 31.873 31.700 0.010 0.000 0.753 26 G N 2.169 110.979 108.800 0.016 0.000 2.179 26 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 26 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 26 G C 0.030 174.957 174.900 0.044 0.000 0.977 26 G CA -0.119 45.005 45.100 0.040 0.000 0.641 26 G HN 0.534 nan 8.290 nan 0.000 0.533 27 K N 0.150 120.533 120.400 -0.028 0.000 2.156 27 K HA 0.670 4.990 4.320 0.000 0.000 0.250 27 K C 0.473 176.858 176.600 -0.358 0.000 0.955 27 K CA -0.159 56.066 56.287 -0.103 0.000 0.855 27 K CB 2.041 34.476 32.500 -0.109 0.000 1.101 27 K HN 0.357 nan 8.250 nan 0.000 0.434 28 G N 1.114 109.502 108.800 -0.687 0.000 2.866 28 G HA2 0.633 4.593 3.960 0.000 0.000 0.289 28 G HA3 0.633 4.593 3.960 0.000 0.000 0.289 28 G C -1.193 173.143 174.900 -0.940 0.000 1.396 28 G CA -0.815 43.300 45.100 -1.643 0.000 0.848 28 G HN 0.444 nan 8.290 nan 0.000 0.515 29 I N 0.276 120.348 120.570 -0.829 0.000 2.441 29 I HA 0.349 4.519 4.170 0.000 0.000 0.295 29 I C -0.843 175.282 176.117 0.014 0.000 0.994 29 I CA -0.775 60.369 61.300 -0.261 0.000 1.144 29 I CB 2.075 39.964 38.000 -0.185 0.000 1.314 29 I HN 0.279 nan 8.210 nan 0.000 0.445 30 L N 6.802 128.095 121.223 0.117 0.000 2.257 30 L HA 0.598 4.939 4.340 0.000 0.000 0.290 30 L C 0.097 177.041 176.870 0.123 0.000 1.044 30 L CA -0.071 54.879 54.840 0.184 0.000 0.810 30 L CB 0.924 43.086 42.059 0.171 0.000 1.193 30 L HN 0.667 nan 8.230 nan 0.000 0.425 31 A N 4.969 127.875 122.820 0.143 0.000 2.506 31 A HA 0.682 5.003 4.320 0.000 0.000 0.320 31 A C 0.570 178.189 177.584 0.059 0.000 1.424 31 A CA 0.151 52.254 52.037 0.109 0.000 1.044 31 A CB -0.060 19.023 19.000 0.138 0.000 1.140 31 A HN 1.092 nan 8.150 nan 0.000 0.538 32 A N 2.965 125.789 122.820 0.007 0.000 2.676 32 A HA 0.359 4.679 4.320 0.000 0.000 0.297 32 A C 0.414 177.991 177.584 -0.011 0.000 1.132 32 A CA 0.091 52.105 52.037 -0.039 0.000 0.972 32 A CB -0.039 18.871 19.000 -0.150 0.000 1.197 32 A HN 0.725 nan 8.150 nan 0.000 0.524 33 D N -0.136 120.280 120.400 0.027 0.000 2.561 33 D HA 0.104 4.745 4.640 0.000 0.000 0.232 33 D C -0.613 175.703 176.300 0.027 0.000 1.198 33 D CA -0.162 53.885 54.000 0.077 0.000 0.826 33 D CB -0.006 40.845 40.800 0.086 0.000 0.992 33 D HN 0.273 nan 8.370 nan 0.000 0.490 34 E N 0.987 121.162 120.200 -0.042 0.000 2.366 34 E HA 0.144 4.494 4.350 0.000 0.000 0.266 34 E C 0.512 176.869 176.600 -0.405 0.000 1.015 34 E CA -0.179 56.139 56.400 -0.137 0.000 0.906 34 E CB 0.796 30.454 29.700 -0.070 0.000 0.979 34 E HN 0.289 nan 8.360 nan 0.000 0.443 35 S N 1.637 116.990 115.700 -0.578 0.000 2.600 35 S HA 0.066 4.536 4.470 0.000 0.000 0.265 35 S C 1.002 175.232 174.600 -0.615 0.000 1.325 35 S CA -0.538 56.978 58.200 -1.140 0.000 1.002 35 S CB 1.128 63.921 63.200 -0.679 0.000 0.921 35 S HN 0.491 nan 8.310 nan 0.000 0.554 36 T N 1.608 115.837 114.554 -0.541 0.000 2.822 36 T HA -0.032 4.318 4.350 0.000 0.000 0.270 36 T C 1.830 176.450 174.700 -0.135 0.000 1.064 36 T CA 1.649 63.630 62.100 -0.199 0.000 1.131 36 T CB -0.890 67.945 68.868 -0.055 0.000 0.858 36 T HN 0.880 nan 8.240 nan 0.000 0.483 37 G N -0.093 108.616 108.800 -0.152 0.000 2.551 37 G HA2 -0.047 3.913 3.960 0.000 0.000 0.216 37 G HA3 -0.047 3.913 3.960 0.000 0.000 0.216 37 G C 1.683 176.526 174.900 -0.095 0.000 1.137 37 G CA 0.816 45.859 45.100 -0.095 0.000 0.798 37 G HN 0.525 nan 8.290 nan 0.000 0.536 38 S N -0.269 115.354 115.700 -0.129 0.000 2.475 38 S HA 0.056 4.526 4.470 0.000 0.000 0.224 38 S C 2.099 176.650 174.600 -0.082 0.000 1.042 38 S CA 0.176 58.316 58.200 -0.099 0.000 0.935 38 S CB -0.052 63.083 63.200 -0.109 0.000 0.801 38 S HN 0.134 nan 8.310 nan 0.000 0.509 39 I N 2.451 122.962 120.570 -0.098 0.000 2.614 39 I HA 0.138 4.308 4.170 0.000 0.000 0.258 39 I C 2.163 178.252 176.117 -0.046 0.000 1.189 39 I CA 0.849 62.113 61.300 -0.060 0.000 1.462 39 I CB -0.629 37.341 38.000 -0.049 0.000 1.092 39 I HN 0.325 nan 8.210 nan 0.000 0.442 40 A N 0.363 123.153 122.820 -0.050 0.000 1.873 40 A HA -0.288 4.033 4.320 0.000 0.000 0.218 40 A C 2.414 179.974 177.584 -0.040 0.000 1.193 40 A CA 2.068 54.083 52.037 -0.038 0.000 0.629 40 A CB -0.682 18.295 19.000 -0.037 0.000 0.826 40 A HN 0.428 nan 8.150 nan 0.000 0.447 41 K N -1.224 119.150 120.400 -0.042 0.000 2.097 41 K HA -0.161 4.159 4.320 0.000 0.000 0.206 41 K C 2.351 178.923 176.600 -0.046 0.000 1.049 41 K CA 1.472 57.735 56.287 -0.041 0.000 0.933 41 K CB -0.159 32.319 32.500 -0.037 0.000 0.717 41 K HN 0.237 nan 8.250 nan 0.000 0.442 42 R N 0.988 121.458 120.500 -0.050 0.000 2.097 42 R HA -0.105 4.235 4.340 0.000 0.000 0.236 42 R C 2.197 178.448 176.300 -0.081 0.000 1.135 42 R CA 1.416 57.478 56.100 -0.064 0.000 0.934 42 R CB -0.777 29.478 30.300 -0.074 0.000 0.846 42 R HN 0.163 nan 8.270 nan 0.000 0.431 43 L N 0.115 121.294 121.223 -0.074 0.000 2.083 43 L HA -0.169 4.171 4.340 0.000 0.000 0.209 43 L C 2.645 179.462 176.870 -0.088 0.000 1.083 43 L CA 1.384 56.175 54.840 -0.080 0.000 0.752 43 L CB -0.511 41.527 42.059 -0.036 0.000 0.899 43 L HN 0.356 nan 8.230 nan 0.000 0.433 44 Q N 0.300 120.061 119.800 -0.065 0.000 2.170 44 Q HA -0.211 4.129 4.340 0.000 0.000 0.203 44 Q C 2.302 178.263 176.000 -0.065 0.000 0.976 44 Q CA 1.929 57.695 55.803 -0.060 0.000 0.858 44 Q CB 0.033 28.744 28.738 -0.045 0.000 0.907 44 Q HN 0.585 nan 8.270 nan 0.000 0.433 45 S N 0.321 115.982 115.700 -0.065 0.000 2.447 45 S HA -0.105 4.365 4.470 0.000 0.000 0.233 45 S C 1.592 176.147 174.600 -0.075 0.000 1.006 45 S CA 0.923 59.088 58.200 -0.059 0.000 0.957 45 S CB -0.466 62.705 63.200 -0.048 0.000 0.773 45 S HN 0.590 nan 8.310 nan 0.000 0.507 46 I N -2.683 117.823 120.570 -0.107 0.000 3.877 46 I HA 0.589 4.759 4.170 0.000 0.000 0.332 46 I C 0.903 176.917 176.117 -0.171 0.000 1.525 46 I CA -0.305 60.907 61.300 -0.146 0.000 1.146 46 I CB -0.403 37.475 38.000 -0.204 0.000 1.137 46 I HN 0.205 nan 8.210 nan 0.000 0.424 47 G N 2.140 110.864 108.800 -0.127 0.000 2.393 47 G HA2 -0.233 3.727 3.960 0.000 0.000 0.299 47 G HA3 -0.233 3.727 3.960 0.000 0.000 0.299 47 G C -0.064 174.748 174.900 -0.147 0.000 0.990 47 G CA 0.755 45.785 45.100 -0.117 0.000 1.118 47 G HN 0.532 nan 8.290 nan 0.000 0.513 48 T N 0.151 114.613 114.554 -0.154 0.000 2.824 48 T HA 0.456 4.806 4.350 0.000 0.000 0.282 48 T C 0.123 174.772 174.700 -0.085 0.000 0.993 48 T CA -0.717 61.285 62.100 -0.164 0.000 0.967 48 T CB 1.809 70.516 68.868 -0.268 0.000 0.960 48 T HN 0.389 nan 8.240 nan 0.000 0.441 49 E N 2.155 122.321 120.200 -0.058 0.000 2.415 49 E HA -0.007 4.343 4.350 0.000 0.000 0.263 49 E C 0.216 176.820 176.600 0.007 0.000 0.995 49 E CA -0.171 56.215 56.400 -0.023 0.000 0.915 49 E CB 0.375 30.066 29.700 -0.014 0.000 0.951 49 E HN 0.395 nan 8.360 nan 0.000 0.449 50 N N 2.957 121.663 118.700 0.011 0.000 3.050 50 N HA -0.020 4.720 4.740 0.000 0.000 0.289 50 N C -1.022 174.516 175.510 0.048 0.000 1.209 50 N CA -0.114 52.954 53.050 0.031 0.000 1.154 50 N CB 0.048 38.543 38.487 0.012 0.000 1.444 50 N HN 0.414 nan 8.380 nan 0.000 0.529 51 T N -2.192 112.403 114.554 0.069 0.000 2.936 51 T HA 0.248 4.598 4.350 0.000 0.000 0.282 51 T C 1.016 175.781 174.700 0.108 0.000 1.003 51 T CA -0.750 61.395 62.100 0.075 0.000 1.005 51 T CB 1.512 70.419 68.868 0.066 0.000 1.097 51 T HN 0.349 nan 8.240 nan 0.000 0.532 52 E N -0.095 120.169 120.200 0.107 0.000 2.077 52 E HA -0.202 4.149 4.350 0.000 0.000 0.193 52 E C 1.827 178.522 176.600 0.158 0.000 0.989 52 E CA 1.243 57.722 56.400 0.132 0.000 0.800 52 E CB -0.060 29.711 29.700 0.118 0.000 0.746 52 E HN 0.756 nan 8.360 nan 0.000 0.452 53 E N 0.942 121.227 120.200 0.142 0.000 2.110 53 E HA -0.173 4.177 4.350 0.000 0.000 0.193 53 E C 1.649 178.391 176.600 0.236 0.000 0.988 53 E CA 1.495 57.994 56.400 0.166 0.000 0.804 53 E CB -0.197 29.572 29.700 0.116 0.000 0.745 53 E HN 0.255 nan 8.360 nan 0.000 0.458 54 N N 0.225 119.062 118.700 0.229 0.000 2.270 54 N HA -0.063 4.677 4.740 0.000 0.000 0.181 54 N C 1.756 177.506 175.510 0.400 0.000 1.016 54 N CA 0.889 54.146 53.050 0.345 0.000 0.870 54 N CB -0.157 38.493 38.487 0.272 0.000 0.979 54 N HN 0.216 nan 8.380 nan 0.000 0.431 55 R N 0.766 121.436 120.500 0.283 0.000 2.073 55 R HA 0.039 4.380 4.340 0.000 0.000 0.229 55 R C 2.263 178.703 176.300 0.235 0.000 1.120 55 R CA 0.578 56.830 56.100 0.254 0.000 0.967 55 R CB -0.188 30.226 30.300 0.189 0.000 0.862 55 R HN 0.192 nan 8.270 nan 0.000 0.436 56 R N 0.329 120.985 120.500 0.259 0.000 2.081 56 R HA -0.171 4.169 4.340 0.000 0.000 0.235 56 R C 2.071 178.531 176.300 0.266 0.000 1.131 56 R CA 1.509 57.793 56.100 0.305 0.000 0.960 56 R CB -0.301 30.177 30.300 0.297 0.000 0.856 56 R HN 0.133 nan 8.270 nan 0.000 0.436 57 F N 0.406 120.429 119.950 0.122 0.000 2.102 57 F HA -0.260 4.267 4.527 0.001 0.000 0.298 57 F C 2.123 177.811 175.800 -0.187 0.000 1.105 57 F CA 1.699 59.718 58.000 0.031 0.000 1.239 57 F CB -0.715 38.353 39.000 0.112 0.000 0.991 57 F HN 0.074 nan 8.300 nan 0.000 0.474 58 Y N 1.138 121.248 120.300 -0.317 0.000 2.128 58 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 58 Y C 2.457 178.032 175.900 -0.543 0.000 1.154 58 Y CA 1.857 59.539 58.100 -0.697 0.000 1.149 58 Y CB -0.659 37.531 38.460 -0.449 0.000 0.976 58 Y HN -0.097 nan 8.280 nan 0.000 0.505 59 R N 0.495 120.690 120.500 -0.509 0.000 2.081 59 R HA -0.179 4.161 4.340 0.000 0.000 0.235 59 R C 2.446 178.256 176.300 -0.816 0.000 1.131 59 R CA 1.767 57.445 56.100 -0.704 0.000 0.960 59 R CB -1.000 28.950 30.300 -0.584 0.000 0.856 59 R HN 0.624 nan 8.270 nan 0.000 0.436 60 Q N 0.336 119.769 119.800 -0.611 0.000 2.096 60 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 60 Q C 2.020 177.720 176.000 -0.500 0.000 0.982 60 Q CA 1.663 57.225 55.803 -0.402 0.000 0.850 60 Q CB -0.250 28.434 28.738 -0.090 0.000 0.901 60 Q HN 0.425 nan 8.270 nan 0.000 0.422 61 L N 0.291 121.096 121.223 -0.697 0.000 2.013 61 L HA -0.247 4.094 4.340 0.000 0.000 0.212 61 L C 2.220 178.765 176.870 -0.542 0.000 1.073 61 L CA 1.417 55.862 54.840 -0.657 0.000 0.753 61 L CB -0.190 41.377 42.059 -0.821 0.000 0.890 61 L HN 0.361 nan 8.230 nan 0.000 0.432 62 L N -0.770 120.020 121.223 -0.722 0.000 2.044 62 L HA -0.212 4.128 4.340 0.000 0.000 0.205 62 L C 2.460 179.000 176.870 -0.551 0.000 1.075 62 L CA 1.047 55.402 54.840 -0.808 0.000 0.747 62 L CB -0.472 40.984 42.059 -1.005 0.000 0.903 62 L HN 0.294 nan 8.230 nan 0.000 0.435 63 L N -0.418 120.514 121.223 -0.485 0.000 2.275 63 L HA -0.104 4.236 4.340 0.000 0.000 0.215 63 L C 1.897 178.677 176.870 -0.150 0.000 1.119 63 L CA 1.368 56.026 54.840 -0.303 0.000 0.790 63 L CB -0.826 40.997 42.059 -0.393 0.000 0.919 63 L HN 0.440 nan 8.230 nan 0.000 0.443 64 T N -3.058 111.402 114.554 -0.157 0.000 3.214 64 T HA 0.514 4.864 4.350 0.000 0.000 0.264 64 T C 0.614 175.289 174.700 -0.042 0.000 1.012 64 T CA -0.164 61.892 62.100 -0.073 0.000 0.901 64 T CB 0.080 68.907 68.868 -0.069 0.000 1.070 64 T HN 0.148 nan 8.240 nan 0.000 0.561 65 A N 2.343 125.161 122.820 -0.004 0.000 2.429 65 A HA 0.452 4.772 4.320 0.000 0.000 0.242 65 A C 0.542 178.148 177.584 0.037 0.000 1.088 65 A CA -0.413 51.657 52.037 0.055 0.000 0.784 65 A CB -0.246 18.881 19.000 0.211 0.000 1.038 65 A HN 0.768 nan 8.150 nan 0.000 0.501 66 D N -0.021 120.395 120.400 0.027 0.000 2.364 66 D HA 0.011 4.651 4.640 0.000 0.000 0.236 66 D C 0.058 176.364 176.300 0.011 0.000 1.221 66 D CA 0.018 54.026 54.000 0.014 0.000 0.891 66 D CB 0.337 41.143 40.800 0.009 0.000 1.190 66 D HN 0.425 nan 8.370 nan 0.000 0.449 67 D N -0.249 120.155 120.400 0.007 0.000 2.411 67 D HA -0.115 4.526 4.640 0.000 0.000 0.226 67 D C 1.557 177.855 176.300 -0.004 0.000 0.988 67 D CA 0.491 54.494 54.000 0.005 0.000 0.938 67 D CB -0.046 40.757 40.800 0.005 0.000 0.883 67 D HN 0.430 nan 8.370 nan 0.000 0.525 68 R N 0.215 120.708 120.500 -0.012 0.000 2.148 68 R HA -0.068 4.273 4.340 0.000 0.000 0.227 68 R C 2.326 178.600 176.300 -0.043 0.000 1.103 68 R CA 0.710 56.795 56.100 -0.026 0.000 0.983 68 R CB -0.025 30.256 30.300 -0.033 0.000 0.874 68 R HN 0.207 nan 8.270 nan 0.000 0.451 69 V N -1.545 118.339 119.914 -0.050 0.000 3.129 69 V HA -0.023 4.097 4.120 0.000 0.000 0.259 69 V C 1.205 177.290 176.094 -0.014 0.000 1.116 69 V CA 1.076 63.333 62.300 -0.071 0.000 1.127 69 V CB -0.355 31.413 31.823 -0.093 0.000 0.742 69 V HN 0.070 nan 8.190 nan 0.000 0.474 70 N N 2.166 120.867 118.700 0.000 0.000 2.036 70 N HA -0.092 4.648 4.740 0.000 0.000 0.195 70 N C -0.545 174.970 175.510 0.008 0.000 1.037 70 N CA 2.579 55.635 53.050 0.010 0.000 0.855 70 N CB -1.868 36.623 38.487 0.008 0.000 1.033 70 N HN 0.456 nan 8.380 nan 0.000 0.423 71 P HA 0.076 nan 4.420 nan 0.000 0.226 71 P C 0.562 177.872 177.300 0.016 0.000 1.153 71 P CA 0.736 63.840 63.100 0.006 0.000 0.777 71 P CB 0.083 31.786 31.700 0.004 0.000 0.794 72 C N -1.618 117.696 119.300 0.022 0.000 2.512 72 C HA 0.176 4.636 4.460 0.000 0.000 0.276 72 C C 1.027 176.081 174.990 0.106 0.000 1.368 72 C CA -0.032 59.028 59.018 0.071 0.000 1.755 72 C CB -0.540 27.219 27.740 0.031 0.000 2.008 72 C HN 0.093 nan 8.230 nan 0.000 0.511 73 I N 2.015 122.617 120.570 0.054 0.000 2.328 73 I HA 0.281 4.451 4.170 0.000 0.000 0.287 73 I C 1.294 177.401 176.117 -0.017 0.000 1.012 73 I CA 0.150 61.472 61.300 0.038 0.000 1.195 73 I CB 0.371 38.423 38.000 0.087 0.000 1.350 73 I HN 0.248 nan 8.210 nan 0.000 0.464 74 G N 4.671 113.416 108.800 -0.091 0.000 2.595 74 G HA2 0.335 4.295 3.960 0.000 0.000 0.213 74 G HA3 0.335 4.295 3.960 0.000 0.000 0.213 74 G C 0.602 175.459 174.900 -0.072 0.000 1.141 74 G CA 0.330 45.371 45.100 -0.099 0.000 0.806 74 G HN 0.715 nan 8.290 nan 0.000 0.530 75 G N -1.379 107.386 108.800 -0.059 0.000 2.704 75 G HA2 0.494 4.454 3.960 0.000 0.000 0.293 75 G HA3 0.494 4.454 3.960 0.000 0.000 0.293 75 G C -2.098 172.901 174.900 0.164 0.000 1.421 75 G CA -0.387 44.765 45.100 0.086 0.000 0.870 75 G HN 0.346 nan 8.290 nan 0.000 0.492 76 V N 1.444 121.510 119.914 0.253 0.000 2.577 76 V HA 0.435 4.555 4.120 0.000 0.000 0.303 76 V C -0.244 175.890 176.094 0.066 0.000 1.042 76 V CA -0.580 61.794 62.300 0.123 0.000 0.872 76 V CB 1.589 33.418 31.823 0.010 0.000 0.998 76 V HN 0.676 nan 8.190 nan 0.000 0.423 77 I N 5.761 126.368 120.570 0.060 0.000 2.342 77 I HA 0.456 4.627 4.170 0.000 0.000 0.291 77 I C -0.396 175.670 176.117 -0.086 0.000 1.010 77 I CA -0.168 61.097 61.300 -0.058 0.000 1.308 77 I CB 0.975 39.007 38.000 0.054 0.000 1.400 77 I HN 0.342 nan 8.210 nan 0.000 0.488 78 L N 5.404 126.535 121.223 -0.153 0.000 2.319 78 L HA 0.532 4.872 4.340 0.000 0.000 0.267 78 L C -0.550 176.302 176.870 -0.030 0.000 1.011 78 L CA -0.809 53.973 54.840 -0.096 0.000 0.818 78 L CB 2.119 44.088 42.059 -0.150 0.000 1.316 78 L HN 0.397 nan 8.230 nan 0.000 0.432 79 F N -0.276 119.621 119.950 -0.089 0.000 2.377 79 F HA 0.245 4.772 4.527 0.000 0.000 0.328 79 F C 1.431 177.244 175.800 0.021 0.000 1.094 79 F CA -0.058 57.927 58.000 -0.024 0.000 1.093 79 F CB 0.892 39.903 39.000 0.018 0.000 1.214 79 F HN 0.540 nan 8.300 nan 0.000 0.518 80 H N 1.892 120.454 119.070 -0.847 0.000 2.292 80 H HA -0.260 4.296 4.556 0.000 0.000 0.292 80 H C 2.165 177.448 175.328 -0.074 0.000 1.100 80 H CA 2.704 58.500 56.048 -0.419 0.000 1.238 80 H CB -0.117 29.366 29.762 -0.466 0.000 1.355 80 H HN 0.834 nan 8.280 nan 0.000 0.484 81 E N -0.982 119.260 120.200 0.071 0.000 2.065 81 E HA -0.230 4.120 4.350 0.000 0.000 0.201 81 E C 1.973 178.716 176.600 0.239 0.000 1.016 81 E CA 2.230 58.808 56.400 0.297 0.000 0.818 81 E CB -0.151 29.822 29.700 0.455 0.000 0.749 81 E HN 0.636 nan 8.360 nan 0.000 0.453 82 T N 1.432 116.122 114.554 0.226 0.000 2.867 82 T HA -0.148 4.203 4.350 0.000 0.000 0.268 82 T C 1.760 176.539 174.700 0.130 0.000 1.057 82 T CA 0.974 63.205 62.100 0.218 0.000 1.136 82 T CB -0.247 68.697 68.868 0.126 0.000 0.874 82 T HN 0.142 nan 8.240 nan 0.000 0.466 83 L N 0.253 121.411 121.223 -0.108 0.000 2.265 83 L HA -0.016 4.324 4.340 0.000 0.000 0.215 83 L C 0.983 177.518 176.870 -0.559 0.000 1.117 83 L CA 1.573 56.188 54.840 -0.375 0.000 0.782 83 L CB -0.503 41.182 42.059 -0.622 0.000 0.914 83 L HN 0.285 nan 8.230 nan 0.000 0.441 84 Y N -1.207 119.066 120.300 -0.045 0.000 2.584 84 Y HA 0.342 4.893 4.550 0.001 0.000 0.254 84 Y C 0.804 176.677 175.900 -0.045 0.000 1.177 84 Y CA -0.640 57.428 58.100 -0.053 0.000 1.216 84 Y CB -0.061 38.353 38.460 -0.076 0.000 1.172 84 Y HN 0.233 nan 8.280 nan 0.000 0.529 85 Q N 0.544 120.370 119.800 0.044 0.000 2.180 85 Q HA 0.514 4.854 4.340 0.000 0.000 0.241 85 Q C -0.589 175.067 176.000 -0.573 0.000 0.970 85 Q CA -0.867 54.869 55.803 -0.111 0.000 0.919 85 Q CB 1.822 30.617 28.738 0.095 0.000 1.222 85 Q HN 0.128 nan 8.270 nan 0.000 0.482 86 K N -0.146 119.839 120.400 -0.691 0.000 2.385 86 K HA 0.663 4.983 4.320 0.000 0.000 0.248 86 K C -1.016 175.086 176.600 -0.829 0.000 0.955 86 K CA -0.717 55.103 56.287 -0.779 0.000 0.816 86 K CB 1.960 34.261 32.500 -0.331 0.000 1.250 86 K HN 0.639 nan 8.250 nan 0.000 0.434 87 A N 0.739 123.193 122.820 -0.611 0.000 2.280 87 A HA 0.092 4.412 4.320 0.000 0.000 0.268 87 A C 0.396 177.929 177.584 -0.084 0.000 1.111 87 A CA -0.101 51.828 52.037 -0.179 0.000 0.814 87 A CB 0.024 19.033 19.000 0.015 0.000 1.093 87 A HN 0.830 nan 8.150 nan 0.000 0.498 88 D N 0.067 120.471 120.400 0.008 0.000 2.221 88 D HA -0.142 4.498 4.640 0.000 0.000 0.204 88 D C 0.857 177.160 176.300 0.005 0.000 0.982 88 D CA 1.808 55.825 54.000 0.028 0.000 0.857 88 D CB -0.226 40.615 40.800 0.069 0.000 0.934 88 D HN 0.714 nan 8.370 nan 0.000 0.475 89 D N -1.173 119.223 120.400 -0.007 0.000 2.336 89 D HA 0.130 4.770 4.640 0.000 0.000 0.229 89 D C 1.541 177.825 176.300 -0.027 0.000 1.061 89 D CA 0.684 54.679 54.000 -0.009 0.000 0.875 89 D CB -0.137 40.661 40.800 -0.003 0.000 0.904 89 D HN 0.187 nan 8.370 nan 0.000 0.525 90 G N 0.188 108.957 108.800 -0.051 0.000 2.199 90 G HA2 -0.340 3.620 3.960 0.000 0.000 0.254 90 G HA3 -0.340 3.620 3.960 0.000 0.000 0.254 90 G C 0.317 175.165 174.900 -0.086 0.000 0.982 90 G CA -0.093 44.968 45.100 -0.065 0.000 0.632 90 G HN 0.454 nan 8.290 nan 0.000 0.529 91 R N 1.195 121.644 120.500 -0.086 0.000 2.389 91 R HA 0.383 4.723 4.340 0.000 0.000 0.295 91 R C -2.437 173.771 176.300 -0.155 0.000 1.075 91 R CA -1.515 54.535 56.100 -0.083 0.000 1.005 91 R CB 0.497 30.773 30.300 -0.041 0.000 0.987 91 R HN 0.140 nan 8.270 nan 0.000 0.452 92 P HA -0.038 nan 4.420 nan 0.000 0.268 92 P C 0.147 177.384 177.300 -0.105 0.000 1.205 92 P CA 0.025 63.023 63.100 -0.169 0.000 0.771 92 P CB 0.354 32.000 31.700 -0.091 0.000 0.858 93 F N 3.334 123.238 119.950 -0.077 0.000 2.202 93 F HA -0.094 4.434 4.527 0.001 0.000 0.301 93 F C -0.572 175.168 175.800 -0.099 0.000 1.082 93 F CA 1.538 59.483 58.000 -0.092 0.000 1.313 93 F CB -2.557 36.379 39.000 -0.106 0.000 1.024 93 F HN 0.435 nan 8.300 nan 0.000 0.495 94 P HA -0.191 nan 4.420 nan 0.000 0.218 94 P C 1.660 178.962 177.300 0.004 0.000 1.149 94 P CA 1.464 64.557 63.100 -0.011 0.000 0.817 94 P CB -0.136 31.520 31.700 -0.073 0.000 0.785 95 Q N -0.222 119.582 119.800 0.007 0.000 2.123 95 Q HA -0.095 4.245 4.340 0.000 0.000 0.199 95 Q C 1.814 177.828 176.000 0.022 0.000 0.966 95 Q CA 1.278 57.084 55.803 0.007 0.000 0.845 95 Q CB -0.392 28.343 28.738 -0.006 0.000 0.907 95 Q HN 0.007 nan 8.270 nan 0.000 0.439 96 V N 1.085 121.029 119.914 0.049 0.000 2.343 96 V HA -0.281 3.839 4.120 0.000 0.000 0.247 96 V C 2.265 178.380 176.094 0.036 0.000 1.051 96 V CA 1.669 64.004 62.300 0.058 0.000 1.036 96 V CB -0.463 31.436 31.823 0.126 0.000 0.654 96 V HN 0.394 nan 8.190 nan 0.000 0.451 97 I N -0.527 120.062 120.570 0.031 0.000 2.202 97 I HA -0.234 3.936 4.170 0.000 0.000 0.242 97 I C 2.565 178.694 176.117 0.019 0.000 1.091 97 I CA 1.610 62.917 61.300 0.013 0.000 1.368 97 I CB -0.413 37.586 38.000 -0.002 0.000 1.058 97 I HN 0.239 nan 8.210 nan 0.000 0.410 98 K N 0.711 121.122 120.400 0.018 0.000 2.057 98 K HA -0.153 4.168 4.320 0.000 0.000 0.207 98 K C 2.241 178.852 176.600 0.017 0.000 1.049 98 K CA 1.850 58.149 56.287 0.019 0.000 0.931 98 K CB -0.249 32.260 32.500 0.015 0.000 0.714 98 K HN 0.386 nan 8.250 nan 0.000 0.440 99 S N 1.144 116.853 115.700 0.016 0.000 2.469 99 S HA -0.110 4.360 4.470 0.000 0.000 0.238 99 S C 1.411 176.020 174.600 0.014 0.000 0.998 99 S CA 1.029 59.237 58.200 0.014 0.000 0.957 99 S CB -0.108 63.100 63.200 0.013 0.000 0.764 99 S HN 0.218 nan 8.310 nan 0.000 0.514 100 K N 0.614 121.024 120.400 0.017 0.000 2.410 100 K HA 0.331 4.652 4.320 0.000 0.000 0.200 100 K C 1.070 177.680 176.600 0.017 0.000 1.023 100 K CA 0.304 56.602 56.287 0.017 0.000 1.149 100 K CB 0.117 32.629 32.500 0.020 0.000 0.859 100 K HN 0.502 nan 8.250 nan 0.000 0.514 101 G N 0.986 109.796 108.800 0.016 0.000 2.143 101 G HA2 -0.231 3.730 3.960 0.000 0.000 0.249 101 G HA3 -0.231 3.730 3.960 0.000 0.000 0.249 101 G C 0.280 175.191 174.900 0.018 0.000 0.981 101 G CA -0.134 44.975 45.100 0.015 0.000 0.665 101 G HN 0.483 nan 8.290 nan 0.000 0.528 102 G N -1.172 107.643 108.800 0.025 0.000 2.434 102 G HA2 0.701 4.661 3.960 0.000 0.000 0.330 102 G HA3 0.701 4.661 3.960 0.000 0.000 0.330 102 G C -0.188 174.748 174.900 0.059 0.000 1.155 102 G CA -0.116 45.006 45.100 0.036 0.000 0.917 102 G HN 0.858 nan 8.290 nan 0.000 0.493 103 V N 0.582 120.557 119.914 0.101 0.000 2.539 103 V HA 0.306 4.427 4.120 0.000 0.000 0.292 103 V C 0.227 176.469 176.094 0.247 0.000 1.045 103 V CA -0.619 61.785 62.300 0.173 0.000 0.945 103 V CB 1.623 33.571 31.823 0.208 0.000 0.993 103 V HN 0.475 nan 8.190 nan 0.000 0.464 104 V N 3.720 123.697 119.914 0.105 0.000 2.432 104 V HA 0.661 4.781 4.120 0.000 0.000 0.275 104 V C 0.778 176.592 176.094 -0.468 0.000 1.043 104 V CA -0.003 62.243 62.300 -0.091 0.000 0.925 104 V CB 1.124 32.879 31.823 -0.115 0.000 0.985 104 V HN 1.008 nan 8.190 nan 0.000 0.466 105 G N 3.657 111.907 108.800 -0.916 0.000 2.454 105 G HA2 0.734 4.694 3.960 0.000 0.000 0.329 105 G HA3 0.734 4.694 3.960 0.000 0.000 0.329 105 G C -1.503 172.920 174.900 -0.794 0.000 1.177 105 G CA -0.547 43.501 45.100 -1.754 0.000 0.951 105 G HN 0.607 nan 8.290 nan 0.000 0.485 106 I N -0.042 120.144 120.570 -0.639 0.000 2.534 106 I HA 0.422 4.592 4.170 0.000 0.000 0.288 106 I C -0.135 175.806 176.117 -0.293 0.000 1.077 106 I CA -1.174 59.834 61.300 -0.488 0.000 1.051 106 I CB 1.979 39.520 38.000 -0.766 0.000 1.234 106 I HN 0.420 nan 8.210 nan 0.000 0.425 107 K N 6.247 126.536 120.400 -0.186 0.000 2.368 107 K HA 0.319 4.639 4.320 0.000 0.000 0.282 107 K C 0.286 176.854 176.600 -0.053 0.000 1.035 107 K CA 0.214 56.468 56.287 -0.055 0.000 0.973 107 K CB 0.871 33.393 32.500 0.036 0.000 0.957 107 K HN 0.640 nan 8.250 nan 0.000 0.474 108 V N -0.067 119.871 119.914 0.041 0.000 3.502 108 V HA 0.090 4.210 4.120 0.000 0.000 0.288 108 V C 0.139 176.254 176.094 0.035 0.000 1.461 108 V CA 0.028 62.411 62.300 0.139 0.000 1.029 108 V CB -0.452 31.575 31.823 0.340 0.000 0.843 108 V HN 0.842 nan 8.190 nan 0.000 0.438 109 D N 0.970 121.220 120.400 -0.249 0.000 2.360 109 D HA 0.212 4.853 4.640 0.000 0.000 0.242 109 D C 0.257 176.304 176.300 -0.421 0.000 1.184 109 D CA -0.230 53.292 54.000 -0.796 0.000 0.930 109 D CB 0.746 40.680 40.800 -1.443 0.000 1.161 109 D HN 0.255 nan 8.370 nan 0.000 0.447 110 K N 0.437 120.574 120.400 -0.438 0.000 2.726 110 K HA 0.440 4.760 4.320 0.000 0.000 0.209 110 K C 0.150 176.633 176.600 -0.195 0.000 1.082 110 K CA -0.290 55.874 56.287 -0.205 0.000 1.081 110 K CB 0.602 33.032 32.500 -0.116 0.000 0.830 110 K HN 0.735 nan 8.250 nan 0.000 0.470 111 G N 0.784 109.424 108.800 -0.266 0.000 2.781 111 G HA2 -0.238 3.722 3.960 0.000 0.000 0.683 111 G HA3 -0.238 3.722 3.960 0.000 0.000 0.683 111 G C -0.239 174.552 174.900 -0.181 0.000 1.390 111 G CA -0.540 44.444 45.100 -0.194 0.000 0.850 111 G HN 0.233 nan 8.290 nan 0.000 0.557 112 V N -1.664 118.177 119.914 -0.122 0.000 2.834 112 V HA 0.861 4.981 4.120 0.000 0.000 0.301 112 V C 0.996 177.062 176.094 -0.047 0.000 1.066 112 V CA 0.116 62.369 62.300 -0.079 0.000 1.052 112 V CB 1.199 32.989 31.823 -0.055 0.000 1.021 112 V HN 2.251 nan 8.190 nan 0.000 0.480 113 V N -0.058 119.842 119.914 -0.023 0.000 2.841 113 V HA 0.735 4.855 4.120 0.000 0.000 0.310 113 V C -2.701 173.394 176.094 0.002 0.000 1.090 113 V CA -2.269 60.026 62.300 -0.009 0.000 0.930 113 V CB 1.781 33.604 31.823 0.000 0.000 1.014 113 V HN 0.893 nan 8.190 nan 0.000 0.425 114 P HA 0.277 nan 4.420 nan 0.000 0.271 114 P C -0.721 176.588 177.300 0.014 0.000 1.216 114 P CA -0.044 63.061 63.100 0.008 0.000 0.771 114 P CB 1.086 32.790 31.700 0.007 0.000 0.864 115 L N 2.710 123.943 121.223 0.018 0.000 2.255 115 L HA 0.377 4.717 4.340 0.000 0.000 0.289 115 L C 1.038 177.920 176.870 0.020 0.000 1.046 115 L CA -0.810 54.042 54.840 0.021 0.000 0.816 115 L CB 0.889 42.962 42.059 0.024 0.000 1.197 115 L HN 0.427 nan 8.230 nan 0.000 0.427 116 A N 2.646 125.477 122.820 0.018 0.000 2.498 116 A HA 0.454 4.775 4.320 0.000 0.000 0.239 116 A C 1.254 178.848 177.584 0.018 0.000 1.068 116 A CA 0.658 52.705 52.037 0.017 0.000 0.766 116 A CB 0.132 19.142 19.000 0.015 0.000 1.003 116 A HN 1.118 nan 8.150 nan 0.000 0.497 117 G N 0.883 109.694 108.800 0.019 0.000 2.159 117 G HA2 -0.114 3.847 3.960 0.000 0.000 0.256 117 G HA3 -0.114 3.847 3.960 0.000 0.000 0.256 117 G C 0.448 175.362 174.900 0.024 0.000 0.977 117 G CA 1.222 46.334 45.100 0.019 0.000 0.652 117 G HN 2.261 nan 8.290 nan 0.000 0.531 118 T N -2.800 111.771 114.554 0.028 0.000 2.926 118 T HA 0.570 4.920 4.350 0.000 0.000 0.289 118 T C 0.043 174.767 174.700 0.041 0.000 1.054 118 T CA -0.121 62.000 62.100 0.036 0.000 1.015 118 T CB 1.906 70.793 68.868 0.033 0.000 1.167 118 T HN 0.257 nan 8.240 nan 0.000 0.526 119 N N 0.141 118.873 118.700 0.055 0.000 3.124 119 N HA 0.341 5.081 4.740 0.000 0.000 0.284 119 N C 1.163 176.693 175.510 0.033 0.000 1.209 119 N CA 0.279 53.360 53.050 0.051 0.000 1.149 119 N CB -0.819 37.711 38.487 0.072 0.000 1.434 119 N HN 1.159 nan 8.380 nan 0.000 0.529 120 G N 1.447 110.262 108.800 0.025 0.000 2.179 120 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 120 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 120 G C -0.176 174.734 174.900 0.017 0.000 1.010 120 G CA 0.094 45.204 45.100 0.017 0.000 0.736 120 G HN 0.607 nan 8.290 nan 0.000 0.513 121 E N 0.111 120.324 120.200 0.021 0.000 2.314 121 E HA 0.616 4.966 4.350 0.000 0.000 0.262 121 E C 0.751 177.361 176.600 0.017 0.000 1.093 121 E CA 0.242 56.654 56.400 0.020 0.000 0.908 121 E CB 1.002 30.718 29.700 0.026 0.000 1.091 121 E HN 0.465 nan 8.360 nan 0.000 0.425 122 T N -1.923 112.641 114.554 0.016 0.000 2.838 122 T HA 0.561 4.912 4.350 0.000 0.000 0.292 122 T C -0.251 174.464 174.700 0.025 0.000 1.113 122 T CA -0.783 61.326 62.100 0.015 0.000 1.008 122 T CB 1.994 70.864 68.868 0.004 0.000 1.259 122 T HN 0.394 nan 8.240 nan 0.000 0.520 123 T N -0.669 113.903 114.554 0.030 0.000 2.742 123 T HA 0.720 5.070 4.350 0.000 0.000 0.282 123 T C -1.142 173.589 174.700 0.053 0.000 1.025 123 T CA -0.442 61.692 62.100 0.057 0.000 1.020 123 T CB 1.670 70.578 68.868 0.067 0.000 1.317 123 T HN 0.871 nan 8.240 nan 0.000 0.538 124 T N 1.925 116.548 114.554 0.115 0.000 2.863 124 T HA 0.566 4.917 4.350 0.000 0.000 0.285 124 T C -0.730 174.050 174.700 0.134 0.000 1.009 124 T CA -0.726 61.399 62.100 0.042 0.000 0.989 124 T CB 1.587 70.433 68.868 -0.036 0.000 1.004 124 T HN 0.725 nan 8.240 nan 0.000 0.455 125 Q N 0.740 120.514 119.800 -0.043 0.000 2.252 125 Q HA 0.780 5.120 4.340 0.000 0.000 0.256 125 Q C 0.524 176.465 176.000 -0.099 0.000 1.020 125 Q CA -0.990 54.840 55.803 0.045 0.000 0.913 125 Q CB 1.415 30.162 28.738 0.014 0.000 1.286 125 Q HN 0.862 nan 8.270 nan 0.000 0.480 126 G N -0.379 108.501 108.800 0.134 0.000 2.321 126 G HA2 -0.158 3.803 3.960 0.000 0.000 0.174 126 G HA3 -0.158 3.803 3.960 0.000 0.000 0.174 126 G C 0.368 175.514 174.900 0.411 0.000 1.008 126 G CA 0.004 45.187 45.100 0.139 0.000 0.739 126 G HN 0.486 nan 8.290 nan 0.000 0.502 127 L N 0.754 122.227 121.223 0.417 0.000 2.313 127 L HA 0.188 4.529 4.340 0.000 0.000 0.214 127 L C 0.445 177.417 176.870 0.170 0.000 1.119 127 L CA 0.262 55.270 54.840 0.280 0.000 0.809 127 L CB -0.245 41.920 42.059 0.178 0.000 0.933 127 L HN 0.059 nan 8.230 nan 0.000 0.449 128 D N 1.344 121.826 120.400 0.137 0.000 2.434 128 D HA 0.202 4.843 4.640 0.000 0.000 0.252 128 D C 1.252 177.598 176.300 0.077 0.000 1.185 128 D CA 1.077 55.129 54.000 0.087 0.000 0.886 128 D CB 0.809 41.648 40.800 0.065 0.000 1.148 128 D HN 0.274 nan 8.370 nan 0.000 0.483 129 G N 2.079 110.916 108.800 0.060 0.000 2.187 129 G HA2 -0.344 3.616 3.960 0.000 0.000 0.261 129 G HA3 -0.344 3.616 3.960 0.000 0.000 0.261 129 G C 0.988 175.925 174.900 0.062 0.000 1.000 129 G CA 0.545 45.672 45.100 0.044 0.000 0.718 129 G HN 0.514 nan 8.290 nan 0.000 0.519 130 L N 0.977 122.261 121.223 0.102 0.000 2.083 130 L HA 0.116 4.457 4.340 0.000 0.000 0.209 130 L C 2.695 179.630 176.870 0.109 0.000 1.083 130 L CA 3.039 57.966 54.840 0.145 0.000 0.752 130 L CB -0.777 41.406 42.059 0.207 0.000 0.899 130 L HN 0.379 nan 8.230 nan 0.000 0.433 131 S N -0.777 114.967 115.700 0.073 0.000 2.356 131 S HA -0.209 4.262 4.470 0.000 0.000 0.223 131 S C 1.861 176.480 174.600 0.033 0.000 1.032 131 S CA 1.542 59.773 58.200 0.051 0.000 1.005 131 S CB -0.215 63.006 63.200 0.035 0.000 0.867 131 S HN 0.593 nan 8.310 nan 0.000 0.449 132 E N 0.966 121.176 120.200 0.016 0.000 2.077 132 E HA -0.027 4.323 4.350 0.000 0.000 0.193 132 E C 2.349 178.920 176.600 -0.048 0.000 0.989 132 E CA 1.016 57.409 56.400 -0.012 0.000 0.800 132 E CB -0.198 29.491 29.700 -0.018 0.000 0.746 132 E HN 0.467 nan 8.360 nan 0.000 0.452 133 R N -0.353 120.115 120.500 -0.053 0.000 2.081 133 R HA -0.082 4.258 4.340 0.000 0.000 0.235 133 R C 2.396 178.600 176.300 -0.160 0.000 1.131 133 R CA 1.397 57.388 56.100 -0.182 0.000 0.960 133 R CB -0.658 29.598 30.300 -0.073 0.000 0.856 133 R HN 0.250 nan 8.270 nan 0.000 0.436 134 C N 0.119 119.463 119.300 0.075 0.000 2.429 134 C HA -0.079 4.381 4.460 0.000 0.000 0.277 134 C C 2.939 177.990 174.990 0.102 0.000 1.262 134 C CA 0.813 59.937 59.018 0.177 0.000 1.733 134 C CB -0.941 26.888 27.740 0.149 0.000 2.010 134 C HN 0.607 nan 8.230 nan 0.000 0.483 135 A N -0.284 122.559 122.820 0.039 0.000 1.933 135 A HA -0.255 4.066 4.320 0.000 0.000 0.218 135 A C 2.051 179.644 177.584 0.015 0.000 1.175 135 A CA 2.214 54.267 52.037 0.026 0.000 0.628 135 A CB -0.581 18.424 19.000 0.010 0.000 0.814 135 A HN 0.615 nan 8.150 nan 0.000 0.444 136 Q N -1.433 118.344 119.800 -0.040 0.000 2.096 136 Q HA -0.104 4.237 4.340 0.000 0.000 0.197 136 Q C 1.704 177.721 176.000 0.029 0.000 0.964 136 Q CA 1.683 57.456 55.803 -0.050 0.000 0.838 136 Q CB -0.523 28.126 28.738 -0.148 0.000 0.906 136 Q HN 0.662 nan 8.270 nan 0.000 0.444 137 Y N 0.463 120.803 120.300 0.066 0.000 2.224 137 Y HA -0.152 4.398 4.550 0.001 0.000 0.289 137 Y C 2.186 178.082 175.900 -0.007 0.000 1.146 137 Y CA 1.510 59.624 58.100 0.024 0.000 1.182 137 Y CB -0.553 37.914 38.460 0.012 0.000 0.983 137 Y HN 0.119 nan 8.280 nan 0.000 0.524 138 K N 0.918 121.419 120.400 0.168 0.000 2.032 138 K HA -0.158 4.162 4.320 0.000 0.000 0.209 138 K C 1.872 178.512 176.600 0.066 0.000 1.048 138 K CA 1.687 58.031 56.287 0.094 0.000 0.927 138 K CB -0.205 32.341 32.500 0.076 0.000 0.712 138 K HN 0.100 nan 8.250 nan 0.000 0.441 139 K N 0.196 120.633 120.400 0.063 0.000 2.209 139 K HA -0.104 4.216 4.320 0.000 0.000 0.204 139 K C 0.517 177.148 176.600 0.051 0.000 1.048 139 K CA 1.325 57.641 56.287 0.048 0.000 0.940 139 K CB -0.033 32.492 32.500 0.041 0.000 0.729 139 K HN 0.266 nan 8.250 nan 0.000 0.451 140 D N -0.517 119.925 120.400 0.070 0.000 2.336 140 D HA 0.070 4.711 4.640 0.000 0.000 0.228 140 D C 0.927 177.212 176.300 -0.026 0.000 1.120 140 D CA 0.439 54.463 54.000 0.040 0.000 0.839 140 D CB 0.767 41.617 40.800 0.084 0.000 0.932 140 D HN 0.410 nan 8.370 nan 0.000 0.509 141 G N 0.270 109.067 108.800 -0.005 0.000 2.195 141 G HA2 -0.185 3.776 3.960 0.000 0.000 0.224 141 G HA3 -0.185 3.776 3.960 0.000 0.000 0.224 141 G C 0.539 175.415 174.900 -0.041 0.000 0.990 141 G CA -0.018 45.066 45.100 -0.027 0.000 0.639 141 G HN 0.577 nan 8.290 nan 0.000 0.514 142 A N 0.083 122.875 122.820 -0.046 0.000 2.327 142 A HA 0.655 4.975 4.320 0.000 0.000 0.283 142 A C 0.695 178.268 177.584 -0.019 0.000 1.127 142 A CA 0.516 52.496 52.037 -0.096 0.000 0.810 142 A CB 0.550 19.451 19.000 -0.165 0.000 1.066 142 A HN 0.121 nan 8.150 nan 0.000 0.492 143 D N 0.016 120.418 120.400 0.003 0.000 2.500 143 D HA 0.218 4.859 4.640 0.000 0.000 0.218 143 D C -0.473 175.956 176.300 0.215 0.000 1.140 143 D CA 0.788 54.855 54.000 0.112 0.000 0.830 143 D CB 0.445 41.333 40.800 0.146 0.000 1.055 143 D HN 0.540 nan 8.370 nan 0.000 0.512 144 F N 0.008 119.960 119.950 0.003 0.000 2.662 144 F HA 0.791 5.319 4.527 0.001 0.000 0.312 144 F C -1.480 174.337 175.800 0.028 0.000 1.113 144 F CA -1.493 56.514 58.000 0.012 0.000 0.951 144 F CB 1.178 40.177 39.000 -0.001 0.000 1.344 144 F HN -0.193 nan 8.300 nan 0.000 0.462 145 A N 1.782 124.747 122.820 0.242 0.000 2.435 145 A HA 0.828 5.149 4.320 0.000 0.000 0.296 145 A C -1.582 176.215 177.584 0.354 0.000 1.147 145 A CA -0.898 51.246 52.037 0.178 0.000 0.775 145 A CB 2.026 21.201 19.000 0.292 0.000 1.340 145 A HN 0.813 nan 8.150 nan 0.000 0.427 146 K N 0.925 121.475 120.400 0.249 0.000 2.378 146 K HA 0.421 4.741 4.320 0.000 0.000 0.252 146 K C -2.264 174.399 176.600 0.105 0.000 0.931 146 K CA -0.386 56.028 56.287 0.211 0.000 0.794 146 K CB 1.760 34.333 32.500 0.121 0.000 1.181 146 K HN 0.807 nan 8.250 nan 0.000 0.425 147 W N 6.219 127.353 121.300 -0.276 0.000 3.132 147 W HA 0.351 5.011 4.660 0.000 0.000 0.337 147 W C -1.573 174.768 176.519 -0.297 0.000 1.082 147 W CA -0.542 56.491 57.345 -0.519 0.000 1.242 147 W CB 1.148 29.727 29.460 -1.468 0.000 1.354 147 W HN 0.732 nan 8.180 nan 0.000 0.461 148 R N 5.262 125.653 120.500 -0.181 0.000 2.295 148 R HA 0.636 4.976 4.340 0.000 0.000 0.324 148 R C -1.214 175.060 176.300 -0.044 0.000 0.968 148 R CA -0.008 56.061 56.100 -0.052 0.000 0.837 148 R CB 0.928 31.183 30.300 -0.075 0.000 1.133 148 R HN 0.426 nan 8.270 nan 0.000 0.450 149 C N 3.970 123.319 119.300 0.083 0.000 2.391 149 C HA 0.622 5.082 4.460 0.000 0.000 0.339 149 C C -0.475 174.534 174.990 0.033 0.000 1.205 149 C CA -0.517 58.550 59.018 0.083 0.000 1.937 149 C CB 1.521 29.340 27.740 0.131 0.000 2.341 149 C HN 0.578 nan 8.230 nan 0.000 0.516 150 V N 4.522 124.447 119.914 0.019 0.000 2.540 150 V HA 0.597 4.717 4.120 0.000 0.000 0.302 150 V C -0.397 175.705 176.094 0.014 0.000 1.035 150 V CA -0.344 61.962 62.300 0.010 0.000 0.873 150 V CB 1.474 33.295 31.823 -0.004 0.000 0.992 150 V HN 0.689 nan 8.190 nan 0.000 0.428 151 L N 3.766 124.997 121.223 0.013 0.000 2.354 151 L HA 0.706 5.046 4.340 0.000 0.000 0.264 151 L C -0.519 176.356 176.870 0.008 0.000 1.008 151 L CA -0.725 54.121 54.840 0.011 0.000 0.819 151 L CB 2.530 44.594 42.059 0.009 0.000 1.339 151 L HN 0.559 nan 8.230 nan 0.000 0.420 152 K N 2.036 122.439 120.400 0.005 0.000 2.378 152 K HA 0.590 4.910 4.320 0.000 0.000 0.252 152 K C -1.292 175.298 176.600 -0.017 0.000 0.931 152 K CA -0.589 55.700 56.287 0.002 0.000 0.794 152 K CB 1.927 34.434 32.500 0.012 0.000 1.181 152 K HN 0.493 nan 8.250 nan 0.000 0.425 153 I N 3.417 123.953 120.570 -0.057 0.000 2.352 153 I HA 0.359 4.529 4.170 0.000 0.000 0.290 153 I C 0.594 176.682 176.117 -0.049 0.000 1.036 153 I CA -0.045 61.181 61.300 -0.124 0.000 1.336 153 I CB 1.330 39.074 38.000 -0.428 0.000 1.407 153 I HN 0.804 nan 8.210 nan 0.000 0.497 154 G N 4.241 113.027 108.800 -0.024 0.000 2.782 154 G HA2 0.243 4.203 3.960 0.000 0.000 0.304 154 G HA3 0.243 4.203 3.960 0.000 0.000 0.304 154 G C 0.175 175.061 174.900 -0.022 0.000 1.315 154 G CA -0.234 44.859 45.100 -0.012 0.000 0.791 154 G HN 0.403 nan 8.290 nan 0.000 0.519 155 E N -0.215 119.931 120.200 -0.090 0.000 2.077 155 E HA -0.083 4.267 4.350 0.000 0.000 0.193 155 E C 1.224 177.841 176.600 0.029 0.000 0.989 155 E CA 1.460 57.786 56.400 -0.122 0.000 0.800 155 E CB -0.098 29.388 29.700 -0.356 0.000 0.746 155 E HN 0.685 nan 8.360 nan 0.000 0.452 156 H N -0.894 118.186 119.070 0.017 0.000 2.674 156 H HA 0.186 4.742 4.556 0.000 0.000 0.274 156 H C -0.025 175.314 175.328 0.018 0.000 1.121 156 H CA 0.022 56.081 56.048 0.018 0.000 1.132 156 H CB 0.737 30.509 29.762 0.016 0.000 1.606 156 H HN -0.002 nan 8.280 nan 0.000 0.558 157 T N -1.542 113.075 114.554 0.104 0.000 2.907 157 T HA 0.397 4.748 4.350 0.000 0.000 0.292 157 T C -3.119 171.604 174.700 0.038 0.000 1.043 157 T CA -2.623 59.515 62.100 0.063 0.000 1.003 157 T CB 2.811 71.703 68.868 0.040 0.000 1.084 157 T HN -0.207 nan 8.240 nan 0.000 0.483 158 P HA 0.291 nan 4.420 nan 0.000 0.280 158 P C -0.003 177.325 177.300 0.045 0.000 1.244 158 P CA -0.375 62.744 63.100 0.033 0.000 0.784 158 P CB 0.653 32.364 31.700 0.019 0.000 0.913 159 S N 1.904 117.631 115.700 0.045 0.000 2.645 159 S HA 0.432 4.902 4.470 0.000 0.000 0.266 159 S C 1.493 176.111 174.600 0.031 0.000 1.258 159 S CA -0.026 58.200 58.200 0.043 0.000 0.990 159 S CB 0.599 63.823 63.200 0.041 0.000 0.967 159 S HN 0.431 nan 8.310 nan 0.000 0.556 160 A N 0.667 123.503 122.820 0.027 0.000 1.908 160 A HA -0.066 4.254 4.320 0.000 0.000 0.218 160 A C 2.039 179.633 177.584 0.018 0.000 1.181 160 A CA 1.722 53.771 52.037 0.021 0.000 0.627 160 A CB -1.090 17.921 19.000 0.018 0.000 0.818 160 A HN 0.957 nan 8.150 nan 0.000 0.445 161 L N -0.259 120.975 121.223 0.019 0.000 2.017 161 L HA -0.043 4.298 4.340 0.000 0.000 0.208 161 L C 2.649 179.531 176.870 0.020 0.000 1.073 161 L CA 2.354 57.206 54.840 0.019 0.000 0.745 161 L CB -0.917 41.154 42.059 0.020 0.000 0.894 161 L HN 0.325 nan 8.230 nan 0.000 0.432 162 A N -0.162 122.671 122.820 0.022 0.000 1.908 162 A HA -0.193 4.128 4.320 0.000 0.000 0.218 162 A C 2.284 179.878 177.584 0.016 0.000 1.181 162 A CA 2.220 54.270 52.037 0.022 0.000 0.627 162 A CB -0.932 18.082 19.000 0.024 0.000 0.818 162 A HN 0.551 nan 8.150 nan 0.000 0.445 163 I N -1.010 119.567 120.570 0.012 0.000 2.202 163 I HA -0.260 3.911 4.170 0.000 0.000 0.242 163 I C 2.772 178.887 176.117 -0.003 0.000 1.091 163 I CA 1.635 62.936 61.300 0.002 0.000 1.368 163 I CB -0.343 37.657 38.000 -0.000 0.000 1.058 163 I HN 0.403 nan 8.210 nan 0.000 0.410 164 M N 0.889 120.491 119.600 0.003 0.000 2.086 164 M HA -0.233 4.248 4.480 0.000 0.000 0.261 164 M C 2.214 178.516 176.300 0.004 0.000 1.067 164 M CA 2.105 57.407 55.300 0.003 0.000 1.116 164 M CB -0.619 31.987 32.600 0.010 0.000 1.348 164 M HN 0.161 nan 8.290 nan 0.000 0.407 165 E N 0.797 121.004 120.200 0.012 0.000 2.047 165 E HA -0.153 4.197 4.350 0.000 0.000 0.191 165 E C 1.629 178.237 176.600 0.013 0.000 0.987 165 E CA 1.861 58.272 56.400 0.017 0.000 0.799 165 E CB -0.499 29.217 29.700 0.027 0.000 0.752 165 E HN 0.557 nan 8.360 nan 0.000 0.449 166 N N 0.096 118.806 118.700 0.016 0.000 2.188 166 N HA -0.114 4.626 4.740 0.000 0.000 0.184 166 N C 1.672 177.167 175.510 -0.025 0.000 1.018 166 N CA 1.314 54.378 53.050 0.023 0.000 0.858 166 N CB -0.225 38.281 38.487 0.030 0.000 0.989 166 N HN 0.313 nan 8.380 nan 0.000 0.426 167 A N 1.327 124.120 122.820 -0.045 0.000 1.933 167 A HA -0.165 4.155 4.320 0.000 0.000 0.218 167 A C 2.112 179.617 177.584 -0.133 0.000 1.175 167 A CA 1.581 53.563 52.037 -0.090 0.000 0.628 167 A CB -0.705 18.252 19.000 -0.072 0.000 0.814 167 A HN 0.305 nan 8.150 nan 0.000 0.444 168 N N -0.511 118.131 118.700 -0.096 0.000 2.142 168 N HA -0.114 4.626 4.740 0.000 0.000 0.186 168 N C 1.523 176.892 175.510 -0.234 0.000 1.023 168 N CA 1.443 54.412 53.050 -0.136 0.000 0.852 168 N CB -0.248 38.231 38.487 -0.013 0.000 0.998 168 N HN 0.144 nan 8.380 nan 0.000 0.424 169 V N 0.312 120.138 119.914 -0.146 0.000 2.515 169 V HA -0.068 4.052 4.120 0.000 0.000 0.250 169 V C 1.974 177.830 176.094 -0.397 0.000 1.058 169 V CA 1.182 63.372 62.300 -0.184 0.000 1.064 169 V CB -0.329 31.500 31.823 0.009 0.000 0.675 169 V HN 0.352 nan 8.190 nan 0.000 0.461 170 L N -0.119 120.908 121.223 -0.328 0.000 2.093 170 L HA -0.088 4.252 4.340 0.000 0.000 0.208 170 L C 2.722 179.415 176.870 -0.296 0.000 1.085 170 L CA 1.532 56.171 54.840 -0.336 0.000 0.755 170 L CB -0.726 41.219 42.059 -0.190 0.000 0.904 170 L HN 0.422 nan 8.230 nan 0.000 0.435 171 A N -0.377 122.208 122.820 -0.391 0.000 1.898 171 A HA -0.164 4.156 4.320 0.000 0.000 0.216 171 A C 2.368 179.645 177.584 -0.512 0.000 1.181 171 A CA 1.114 52.852 52.037 -0.499 0.000 0.620 171 A CB -0.341 18.183 19.000 -0.793 0.000 0.819 171 A HN 0.214 nan 8.150 nan 0.000 0.442 172 R N -1.259 118.926 120.500 -0.526 0.000 2.073 172 R HA -0.164 4.176 4.340 0.000 0.000 0.234 172 R C 2.122 178.276 176.300 -0.243 0.000 1.134 172 R CA 1.865 57.791 56.100 -0.290 0.000 0.952 172 R CB -1.253 28.929 30.300 -0.196 0.000 0.850 172 R HN 0.790 nan 8.270 nan 0.000 0.433 173 Y N 1.054 121.041 120.300 -0.523 0.000 2.165 173 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 173 Y C 2.148 177.880 175.900 -0.281 0.000 1.155 173 Y CA 1.472 59.249 58.100 -0.539 0.000 1.164 173 Y CB -0.538 37.232 38.460 -1.150 0.000 0.978 173 Y HN 0.049 nan 8.280 nan 0.000 0.513 174 A N -0.333 122.088 122.820 -0.665 0.000 1.902 174 A HA -0.194 4.126 4.320 0.000 0.000 0.217 174 A C 2.538 179.927 177.584 -0.326 0.000 1.181 174 A CA 1.968 53.637 52.037 -0.614 0.000 0.623 174 A CB -1.487 17.307 19.000 -0.343 0.000 0.818 174 A HN 0.567 nan 8.150 nan 0.000 0.443 175 S N -0.395 115.183 115.700 -0.202 0.000 2.356 175 S HA -0.124 4.346 4.470 0.000 0.000 0.223 175 S C 1.913 176.474 174.600 -0.065 0.000 1.032 175 S CA 1.499 59.656 58.200 -0.072 0.000 1.005 175 S CB -0.509 62.694 63.200 0.005 0.000 0.867 175 S HN 0.485 nan 8.310 nan 0.000 0.449 176 I N 0.789 121.306 120.570 -0.088 0.000 2.252 176 I HA -0.194 3.977 4.170 0.000 0.000 0.245 176 I C 2.581 178.670 176.117 -0.047 0.000 1.102 176 I CA 0.784 62.060 61.300 -0.040 0.000 1.385 176 I CB -0.547 37.447 38.000 -0.010 0.000 1.064 176 I HN 0.421 nan 8.210 nan 0.000 0.414 177 C N 0.501 119.723 119.300 -0.130 0.000 2.413 177 C HA -0.191 4.269 4.460 0.000 0.000 0.277 177 C C 2.862 177.825 174.990 -0.047 0.000 1.228 177 C CA 0.974 59.931 59.018 -0.102 0.000 1.731 177 C CB -1.086 26.499 27.740 -0.258 0.000 2.042 177 C HN 0.514 nan 8.230 nan 0.000 0.468 178 Q N -0.246 119.518 119.800 -0.060 0.000 2.226 178 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 178 Q C 2.167 178.175 176.000 0.012 0.000 0.975 178 Q CA 1.032 56.835 55.803 0.000 0.000 0.866 178 Q CB -0.279 28.475 28.738 0.026 0.000 0.915 178 Q HN 0.666 nan 8.270 nan 0.000 0.440 179 Q N 0.151 119.953 119.800 0.004 0.000 2.364 179 Q HA -0.020 4.320 4.340 0.000 0.000 0.207 179 Q C 0.687 176.696 176.000 0.015 0.000 0.970 179 Q CA 0.774 56.584 55.803 0.010 0.000 0.888 179 Q CB 0.159 28.904 28.738 0.011 0.000 0.951 179 Q HN 0.410 nan 8.270 nan 0.000 0.469 180 N N -0.823 117.890 118.700 0.022 0.000 2.235 180 N HA 0.116 4.856 4.740 0.000 0.000 0.231 180 N C 0.293 175.827 175.510 0.041 0.000 1.177 180 N CA 0.576 53.645 53.050 0.033 0.000 0.874 180 N CB 1.415 39.929 38.487 0.044 0.000 1.097 180 N HN 0.226 nan 8.380 nan 0.000 0.518 181 G N 1.263 110.085 108.800 0.038 0.000 2.198 181 G HA2 -0.235 3.726 3.960 0.000 0.000 0.260 181 G HA3 -0.235 3.726 3.960 0.000 0.000 0.260 181 G C -0.118 174.820 174.900 0.063 0.000 1.025 181 G CA -0.045 45.084 45.100 0.048 0.000 0.769 181 G HN 0.249 nan 8.290 nan 0.000 0.507 182 I N 0.654 121.260 120.570 0.061 0.000 2.378 182 I HA 0.348 4.518 4.170 0.000 0.000 0.291 182 I C 0.719 176.878 176.117 0.070 0.000 0.992 182 I CA -1.145 60.202 61.300 0.079 0.000 1.154 182 I CB 1.693 39.742 38.000 0.081 0.000 1.315 182 I HN -0.142 nan 8.210 nan 0.000 0.448 183 V N 9.268 129.252 119.914 0.117 0.000 2.439 183 V HA 0.182 4.303 4.120 0.000 0.000 0.271 183 V C -1.901 174.253 176.094 0.100 0.000 1.040 183 V CA -1.126 61.228 62.300 0.090 0.000 1.002 183 V CB 0.974 32.848 31.823 0.085 0.000 1.000 183 V HN 0.560 nan 8.190 nan 0.000 0.477 184 P HA 0.368 nan 4.420 nan 0.000 0.292 184 P C -0.674 176.677 177.300 0.086 0.000 1.287 184 P CA -0.298 62.770 63.100 -0.053 0.000 0.800 184 P CB 1.261 32.678 31.700 -0.472 0.000 0.945 185 I N 3.857 124.587 120.570 0.266 0.000 2.297 185 I HA 0.150 4.320 4.170 0.000 0.000 0.291 185 I C 0.351 176.615 176.117 0.245 0.000 1.033 185 I CA -0.998 60.407 61.300 0.175 0.000 1.253 185 I CB 1.495 39.596 38.000 0.167 0.000 1.396 185 I HN 0.021 nan 8.210 nan 0.000 0.476 186 V N 6.708 126.699 119.914 0.128 0.000 2.405 186 V HA 0.077 4.197 4.120 0.000 0.000 0.264 186 V C 0.491 176.610 176.094 0.042 0.000 1.048 186 V CA -0.151 62.209 62.300 0.101 0.000 0.966 186 V CB 0.711 32.508 31.823 -0.043 0.000 1.015 186 V HN 0.718 nan 8.190 nan 0.000 0.477 187 E N 8.273 128.517 120.200 0.073 0.000 2.256 187 E HA 0.339 4.690 4.350 0.000 0.000 0.243 187 E C -2.574 174.054 176.600 0.046 0.000 0.925 187 E CA -1.905 54.526 56.400 0.051 0.000 0.748 187 E CB 1.605 31.347 29.700 0.070 0.000 1.206 187 E HN 0.471 nan 8.360 nan 0.000 0.428 188 P HA 0.182 nan 4.420 nan 0.000 0.220 188 P C -0.879 176.432 177.300 0.018 0.000 1.828 188 P CA -0.353 62.752 63.100 0.009 0.000 1.159 188 P CB 0.284 31.967 31.700 -0.029 0.000 1.758 189 E N 3.742 123.959 120.200 0.029 0.000 2.257 189 E HA 0.217 4.568 4.350 0.000 0.000 0.278 189 E C -0.668 175.950 176.600 0.029 0.000 1.049 189 E CA -0.530 55.891 56.400 0.035 0.000 0.876 189 E CB 0.380 30.102 29.700 0.037 0.000 1.035 189 E HN 0.362 nan 8.360 nan 0.000 0.419 190 I N 6.464 127.055 120.570 0.035 0.000 2.297 190 I HA 0.145 4.315 4.170 0.000 0.000 0.291 190 I C 0.145 176.287 176.117 0.041 0.000 1.033 190 I CA -0.618 60.698 61.300 0.027 0.000 1.253 190 I CB 0.733 38.745 38.000 0.020 0.000 1.396 190 I HN 0.500 nan 8.210 nan 0.000 0.476 191 L N 8.587 129.831 121.223 0.036 0.000 2.499 191 L HA 0.092 4.432 4.340 0.000 0.000 0.281 191 L C -1.045 175.882 176.870 0.096 0.000 1.234 191 L CA -0.879 53.989 54.840 0.047 0.000 0.839 191 L CB 0.188 42.267 42.059 0.032 0.000 1.104 191 L HN 0.473 nan 8.230 nan 0.000 0.500 192 P HA 0.032 nan 4.420 nan 0.000 0.255 192 P C -0.372 177.049 177.300 0.202 0.000 1.248 192 P CA -0.104 63.098 63.100 0.170 0.000 0.807 192 P CB 0.115 31.876 31.700 0.102 0.000 1.150 193 D N 1.136 121.623 120.400 0.145 0.000 2.533 193 D HA 0.350 4.990 4.640 0.000 0.000 0.236 193 D C 1.350 177.779 176.300 0.216 0.000 1.137 193 D CA 1.849 55.928 54.000 0.132 0.000 0.867 193 D CB -0.099 40.745 40.800 0.073 0.000 1.170 193 D HN 0.276 nan 8.370 nan 0.000 0.474 194 G N 1.870 110.757 108.800 0.145 0.000 2.408 194 G HA2 0.023 3.983 3.960 0.000 0.000 0.682 194 G HA3 0.023 3.983 3.960 0.000 0.000 0.682 194 G C -0.653 174.238 174.900 -0.015 0.000 1.303 194 G CA -0.246 44.937 45.100 0.139 0.000 0.966 194 G HN 0.535 nan 8.290 nan 0.000 0.560 195 D N -0.662 119.739 120.400 0.002 0.000 2.501 195 D HA 0.084 4.725 4.640 0.000 0.000 0.226 195 D C 0.830 177.090 176.300 -0.067 0.000 1.198 195 D CA 0.009 53.969 54.000 -0.066 0.000 0.830 195 D CB -0.611 40.181 40.800 -0.013 0.000 1.014 195 D HN 0.834 nan 8.370 nan 0.000 0.496 196 H N 0.375 119.469 119.070 0.041 0.000 2.757 196 H HA 0.267 4.823 4.556 0.000 0.000 0.370 196 H C -0.086 175.275 175.328 0.054 0.000 1.172 196 H CA -0.162 55.910 56.048 0.040 0.000 1.426 196 H CB 0.609 30.392 29.762 0.037 0.000 1.438 196 H HN 0.026 nan 8.280 nan 0.000 0.612 197 D N 1.106 121.591 120.400 0.141 0.000 2.451 197 D HA 0.004 4.644 4.640 0.000 0.000 0.259 197 D C 1.405 177.740 176.300 0.058 0.000 1.201 197 D CA -0.866 53.208 54.000 0.123 0.000 1.028 197 D CB 0.867 41.786 40.800 0.198 0.000 1.095 197 D HN 0.425 nan 8.370 nan 0.000 0.539 198 L N -0.098 121.014 121.223 -0.185 0.000 2.012 198 L HA -0.134 4.206 4.340 0.000 0.000 0.210 198 L C 2.186 179.024 176.870 -0.052 0.000 1.073 198 L CA 2.021 56.669 54.840 -0.320 0.000 0.748 198 L CB -0.801 40.721 42.059 -0.894 0.000 0.891 198 L HN 0.621 nan 8.230 nan 0.000 0.431 199 K N -0.961 119.440 120.400 0.001 0.000 2.103 199 K HA -0.277 4.043 4.320 0.000 0.000 0.207 199 K C 2.356 179.018 176.600 0.103 0.000 1.048 199 K CA 1.611 57.932 56.287 0.057 0.000 0.930 199 K CB -0.103 32.420 32.500 0.040 0.000 0.716 199 K HN 0.174 nan 8.250 nan 0.000 0.444 200 R N 0.545 121.108 120.500 0.105 0.000 2.066 200 R HA -0.115 4.225 4.340 0.000 0.000 0.232 200 R C 2.353 178.730 176.300 0.128 0.000 1.131 200 R CA 1.845 58.013 56.100 0.113 0.000 0.955 200 R CB -1.156 29.216 30.300 0.121 0.000 0.851 200 R HN 0.402 nan 8.270 nan 0.000 0.432 201 C N 0.379 119.765 119.300 0.143 0.000 2.425 201 C HA -0.065 4.395 4.460 0.000 0.000 0.277 201 C C 2.653 177.702 174.990 0.098 0.000 1.280 201 C CA 1.331 60.409 59.018 0.100 0.000 1.744 201 C CB -0.911 26.923 27.740 0.158 0.000 1.989 201 C HN 0.669 nan 8.230 nan 0.000 0.491 202 Q N -1.455 118.415 119.800 0.117 0.000 2.084 202 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 202 Q C 2.075 178.155 176.000 0.134 0.000 0.978 202 Q CA 2.098 57.974 55.803 0.122 0.000 0.844 202 Q CB -0.477 28.350 28.738 0.149 0.000 0.898 202 Q HN 0.872 nan 8.270 nan 0.000 0.426 203 Y N 0.288 120.613 120.300 0.042 0.000 2.097 203 Y HA -0.263 4.287 4.550 0.001 0.000 0.282 203 Y C 2.023 177.937 175.900 0.024 0.000 1.152 203 Y CA 1.817 59.939 58.100 0.036 0.000 1.136 203 Y CB -0.367 38.111 38.460 0.029 0.000 0.975 203 Y HN -0.066 nan 8.280 nan 0.000 0.498 204 V N -0.425 119.568 119.914 0.132 0.000 2.343 204 V HA -0.332 3.788 4.120 0.000 0.000 0.247 204 V C 2.270 178.341 176.094 -0.038 0.000 1.051 204 V CA 2.426 64.739 62.300 0.022 0.000 1.036 204 V CB -1.171 30.677 31.823 0.043 0.000 0.654 204 V HN 0.499 nan 8.190 nan 0.000 0.451 205 T N -0.487 114.066 114.554 -0.001 0.000 2.720 205 T HA -0.225 4.126 4.350 0.000 0.000 0.268 205 T C 1.824 176.513 174.700 -0.018 0.000 1.037 205 T CA 1.762 63.865 62.100 0.005 0.000 1.144 205 T CB -0.237 68.655 68.868 0.040 0.000 0.864 205 T HN 0.588 nan 8.240 nan 0.000 0.444 206 E N 0.453 120.627 120.200 -0.044 0.000 2.077 206 E HA -0.120 4.231 4.350 0.000 0.000 0.193 206 E C 2.412 178.952 176.600 -0.100 0.000 0.989 206 E CA 0.771 57.135 56.400 -0.060 0.000 0.800 206 E CB 0.060 29.716 29.700 -0.074 0.000 0.746 206 E HN 0.210 nan 8.360 nan 0.000 0.452 207 K N 0.406 120.692 120.400 -0.190 0.000 2.057 207 K HA -0.071 4.249 4.320 0.000 0.000 0.206 207 K C 2.205 178.757 176.600 -0.080 0.000 1.050 207 K CA 0.634 56.817 56.287 -0.173 0.000 0.935 207 K CB -0.585 31.759 32.500 -0.260 0.000 0.715 207 K HN 0.061 nan 8.250 nan 0.000 0.439 208 V N 1.932 121.810 119.914 -0.060 0.000 2.295 208 V HA -0.194 3.927 4.120 0.000 0.000 0.246 208 V C 2.419 178.498 176.094 -0.024 0.000 1.049 208 V CA 1.416 63.695 62.300 -0.035 0.000 1.024 208 V CB -0.433 31.376 31.823 -0.024 0.000 0.648 208 V HN 0.176 nan 8.190 nan 0.000 0.447 209 L N -0.049 121.175 121.223 0.001 0.000 2.141 209 L HA -0.100 4.240 4.340 0.000 0.000 0.209 209 L C 2.692 179.634 176.870 0.120 0.000 1.094 209 L CA 1.301 56.177 54.840 0.060 0.000 0.763 209 L CB -0.769 41.350 42.059 0.099 0.000 0.908 209 L HN 0.358 nan 8.230 nan 0.000 0.437 210 A N 0.200 123.059 122.820 0.064 0.000 1.933 210 A HA -0.136 4.184 4.320 0.000 0.000 0.218 210 A C 2.533 180.147 177.584 0.050 0.000 1.175 210 A CA 1.673 53.752 52.037 0.070 0.000 0.628 210 A CB -0.564 18.447 19.000 0.018 0.000 0.814 210 A HN 0.385 nan 8.150 nan 0.000 0.444 211 A N -0.677 122.147 122.820 0.006 0.000 1.930 211 A HA 0.068 4.388 4.320 0.000 0.000 0.217 211 A C 2.215 179.770 177.584 -0.048 0.000 1.175 211 A CA 1.582 53.611 52.037 -0.014 0.000 0.627 211 A CB -0.826 18.160 19.000 -0.023 0.000 0.815 211 A HN 0.339 nan 8.150 nan 0.000 0.443 212 V N -1.423 118.432 119.914 -0.098 0.000 2.295 212 V HA -0.278 3.842 4.120 0.000 0.000 0.246 212 V C 2.359 178.247 176.094 -0.344 0.000 1.049 212 V CA 2.016 64.170 62.300 -0.243 0.000 1.024 212 V CB -0.973 30.639 31.823 -0.351 0.000 0.648 212 V HN 0.672 nan 8.190 nan 0.000 0.447 213 Y N 0.144 120.425 120.300 -0.032 0.000 2.373 213 Y HA -0.125 4.425 4.550 0.000 0.000 0.293 213 Y C 2.401 178.295 175.900 -0.010 0.000 1.129 213 Y CA 1.580 59.666 58.100 -0.025 0.000 1.226 213 Y CB -0.265 38.183 38.460 -0.021 0.000 1.000 213 Y HN 0.161 nan 8.280 nan 0.000 0.549 214 K N 0.805 121.255 120.400 0.084 0.000 2.097 214 K HA -0.058 4.262 4.320 0.000 0.000 0.205 214 K C 2.097 178.717 176.600 0.033 0.000 1.050 214 K CA 1.324 57.646 56.287 0.058 0.000 0.938 214 K CB -0.528 31.996 32.500 0.039 0.000 0.718 214 K HN 0.154 nan 8.250 nan 0.000 0.442 215 A N 0.727 123.549 122.820 0.002 0.000 1.898 215 A HA -0.049 4.271 4.320 0.000 0.000 0.216 215 A C 2.203 179.809 177.584 0.036 0.000 1.181 215 A CA 1.421 53.473 52.037 0.025 0.000 0.620 215 A CB -0.673 18.294 19.000 -0.054 0.000 0.819 215 A HN 0.307 nan 8.150 nan 0.000 0.442 216 L N -0.463 120.730 121.223 -0.050 0.000 2.079 216 L HA -0.177 4.164 4.340 0.000 0.000 0.210 216 L C 2.936 179.832 176.870 0.044 0.000 1.081 216 L CA 1.567 56.386 54.840 -0.034 0.000 0.752 216 L CB -0.447 41.567 42.059 -0.075 0.000 0.896 216 L HN 0.545 nan 8.230 nan 0.000 0.433 217 S N -0.246 115.489 115.700 0.059 0.000 2.355 217 S HA -0.189 4.281 4.470 0.000 0.000 0.222 217 S C 1.621 176.204 174.600 -0.028 0.000 1.031 217 S CA 1.466 59.699 58.200 0.055 0.000 0.993 217 S CB -0.169 63.071 63.200 0.067 0.000 0.859 217 S HN 0.383 nan 8.310 nan 0.000 0.453 218 D N 0.619 120.992 120.400 -0.045 0.000 2.182 218 D HA -0.080 4.560 4.640 0.000 0.000 0.201 218 D C 1.314 177.336 176.300 -0.463 0.000 0.986 218 D CA 1.115 55.007 54.000 -0.180 0.000 0.847 218 D CB -0.470 40.273 40.800 -0.094 0.000 0.942 218 D HN 0.623 nan 8.370 nan 0.000 0.467 219 H N -0.701 118.182 119.070 -0.311 0.000 2.524 219 H HA 0.078 4.634 4.556 0.000 0.000 0.280 219 H C -0.162 175.017 175.328 -0.248 0.000 1.018 219 H CA 0.085 55.946 56.048 -0.312 0.000 1.165 219 H CB -0.064 29.611 29.762 -0.146 0.000 1.411 219 H HN 0.395 nan 8.280 nan 0.000 0.569 220 H N -0.537 118.591 119.070 0.096 0.000 2.770 220 H HA -0.128 4.428 4.556 0.001 0.000 0.309 220 H C -0.101 175.284 175.328 0.095 0.000 1.206 220 H CA -0.099 55.998 56.048 0.081 0.000 1.147 220 H CB -1.544 28.254 29.762 0.060 0.000 1.422 220 H HN 0.237 nan 8.280 nan 0.000 0.420 221 I N 0.941 121.605 120.570 0.156 0.000 2.529 221 I HA -0.029 4.141 4.170 0.000 0.000 0.284 221 I C 0.933 177.161 176.117 0.185 0.000 1.082 221 I CA -0.320 61.057 61.300 0.129 0.000 1.406 221 I CB -0.145 37.883 38.000 0.047 0.000 1.405 221 I HN 0.219 nan 8.210 nan 0.000 0.548 222 Y N 6.648 126.975 120.300 0.044 0.000 2.600 222 Y HA 0.238 4.788 4.550 0.001 0.000 0.351 222 Y C 0.824 176.750 175.900 0.043 0.000 1.042 222 Y CA -0.290 57.837 58.100 0.045 0.000 1.333 222 Y CB 0.461 38.941 38.460 0.034 0.000 1.172 222 Y HN 0.504 nan 8.280 nan 0.000 0.517 223 L N 3.264 124.405 121.223 -0.137 0.000 2.079 223 L HA -0.203 4.137 4.340 0.000 0.000 0.210 223 L C 1.596 178.262 176.870 -0.340 0.000 1.081 223 L CA 1.475 56.220 54.840 -0.158 0.000 0.752 223 L CB -0.185 41.851 42.059 -0.038 0.000 0.896 223 L HN 0.524 nan 8.230 nan 0.000 0.433 224 E N 0.283 120.076 120.200 -0.678 0.000 2.265 224 E HA -0.113 4.238 4.350 0.000 0.000 0.196 224 E C 1.752 178.061 176.600 -0.485 0.000 0.996 224 E CA 1.003 57.062 56.400 -0.569 0.000 0.832 224 E CB -0.213 29.137 29.700 -0.583 0.000 0.756 224 E HN 0.426 nan 8.360 nan 0.000 0.491 225 G N 0.546 108.971 108.800 -0.625 0.000 3.609 225 G HA2 0.135 4.095 3.960 0.000 0.000 0.280 225 G HA3 0.135 4.095 3.960 0.000 0.000 0.280 225 G C -0.026 174.824 174.900 -0.084 0.000 1.155 225 G CA 0.275 45.293 45.100 -0.137 0.000 0.876 225 G HN 0.223 nan 8.290 nan 0.000 0.535 226 T N -2.445 112.027 114.554 -0.136 0.000 2.865 226 T HA 0.773 5.123 4.350 0.000 0.000 0.294 226 T C -0.868 173.762 174.700 -0.118 0.000 1.119 226 T CA -0.840 61.204 62.100 -0.094 0.000 1.007 226 T CB 2.303 71.132 68.868 -0.064 0.000 1.225 226 T HN -0.048 nan 8.240 nan 0.000 0.515 227 L N 0.570 121.731 121.223 -0.103 0.000 2.376 227 L HA 0.742 5.082 4.340 0.000 0.000 0.258 227 L C -1.487 175.316 176.870 -0.110 0.000 1.013 227 L CA -1.338 53.415 54.840 -0.145 0.000 0.822 227 L CB 2.306 44.249 42.059 -0.193 0.000 1.388 227 L HN 0.660 nan 8.230 nan 0.000 0.413 228 L N 2.114 123.239 121.223 -0.163 0.000 2.341 228 L HA 0.477 4.817 4.340 0.000 0.000 0.278 228 L C -0.598 176.150 176.870 -0.203 0.000 1.005 228 L CA -0.121 54.630 54.840 -0.149 0.000 0.818 228 L CB 1.426 43.391 42.059 -0.157 0.000 1.259 228 L HN 0.534 nan 8.230 nan 0.000 0.418 229 K N 7.084 127.410 120.400 -0.123 0.000 2.562 229 K HA 0.533 4.853 4.320 0.000 0.000 0.206 229 K C -2.785 173.785 176.600 -0.050 0.000 1.033 229 K CA -1.519 54.708 56.287 -0.100 0.000 1.029 229 K CB 0.973 33.462 32.500 -0.018 0.000 1.393 229 K HN 0.424 nan 8.250 nan 0.000 0.539 230 P HA 0.196 nan 4.420 nan 0.000 0.288 230 P C -1.201 176.195 177.300 0.159 0.000 1.297 230 P CA -0.728 62.383 63.100 0.019 0.000 0.864 230 P CB 0.981 32.669 31.700 -0.019 0.000 1.237 231 N N 0.431 119.226 118.700 0.159 0.000 2.513 231 N HA 0.192 4.932 4.740 0.000 0.000 0.274 231 N C 0.177 175.837 175.510 0.249 0.000 1.189 231 N CA -0.327 52.835 53.050 0.186 0.000 0.975 231 N CB 0.502 39.057 38.487 0.115 0.000 1.157 231 N HN 0.382 nan 8.380 nan 0.000 0.465 232 M N 0.428 120.137 119.600 0.182 0.000 2.163 232 M HA 0.140 4.620 4.480 0.000 0.000 0.305 232 M C -0.076 176.258 176.300 0.056 0.000 1.166 232 M CA -0.673 54.654 55.300 0.044 0.000 1.132 232 M CB 0.934 33.440 32.600 -0.156 0.000 1.413 232 M HN 0.218 nan 8.290 nan 0.000 0.478 233 V N 1.609 121.540 119.914 0.030 0.000 2.368 233 V HA 0.344 4.464 4.120 0.000 0.000 0.266 233 V C 0.247 176.341 176.094 0.001 0.000 1.045 233 V CA -0.192 62.132 62.300 0.039 0.000 0.899 233 V CB 0.159 32.012 31.823 0.049 0.000 1.006 233 V HN 0.993 nan 8.190 nan 0.000 0.470 234 T N 4.158 118.719 114.554 0.012 0.000 2.864 234 T HA 0.657 5.008 4.350 0.000 0.000 0.299 234 T C -3.035 171.642 174.700 -0.037 0.000 1.166 234 T CA -2.041 60.040 62.100 -0.032 0.000 1.007 234 T CB 2.659 71.531 68.868 0.007 0.000 1.219 234 T HN 0.364 nan 8.240 nan 0.000 0.506 235 P HA 0.312 nan 4.420 nan 0.000 0.273 235 P C 0.625 177.822 177.300 -0.172 0.000 1.250 235 P CA -0.040 62.979 63.100 -0.135 0.000 0.793 235 P CB 0.056 31.713 31.700 -0.072 0.000 1.011 236 G N -0.512 107.967 108.800 -0.535 0.000 2.554 236 G HA2 -0.109 3.851 3.960 0.000 0.000 0.238 236 G HA3 -0.109 3.851 3.960 0.000 0.000 0.238 236 G C 0.868 175.661 174.900 -0.179 0.000 1.259 236 G CA 0.124 44.803 45.100 -0.700 0.000 0.843 236 G HN 0.670 nan 8.290 nan 0.000 0.582 237 H N 1.013 120.003 119.070 -0.133 0.000 2.457 237 H HA -0.009 4.548 4.556 0.001 0.000 0.297 237 H C 2.187 177.483 175.328 -0.053 0.000 1.092 237 H CA 2.120 58.134 56.048 -0.057 0.000 1.309 237 H CB 0.269 30.018 29.762 -0.021 0.000 1.382 237 H HN 0.456 nan 8.280 nan 0.000 0.535 238 A N -0.737 122.036 122.820 -0.078 0.000 2.574 238 A HA 0.226 4.546 4.320 0.000 0.000 0.283 238 A C 0.240 177.771 177.584 -0.088 0.000 1.270 238 A CA -0.073 51.903 52.037 -0.101 0.000 0.945 238 A CB -0.951 18.032 19.000 -0.029 0.000 1.127 238 A HN 0.452 nan 8.150 nan 0.000 0.522 239 C N 1.661 120.901 119.300 -0.101 0.000 2.632 239 C HA 0.334 4.795 4.460 0.000 0.000 0.415 239 C C 2.354 177.324 174.990 -0.034 0.000 1.332 239 C CA 0.802 59.786 59.018 -0.057 0.000 1.874 239 C CB -0.448 27.273 27.740 -0.032 0.000 2.596 239 C HN 0.724 nan 8.230 nan 0.000 0.590 240 T N 2.117 116.654 114.554 -0.028 0.000 2.857 240 T HA -0.111 4.239 4.350 0.000 0.000 0.266 240 T C 0.840 175.509 174.700 -0.052 0.000 1.048 240 T CA 0.907 62.983 62.100 -0.039 0.000 1.139 240 T CB -0.231 68.615 68.868 -0.035 0.000 0.874 240 T HN 0.865 nan 8.240 nan 0.000 0.455 241 Q N 1.314 121.087 119.800 -0.045 0.000 2.352 241 Q HA 0.208 4.549 4.340 0.000 0.000 0.260 241 Q C -0.758 175.133 176.000 -0.181 0.000 0.976 241 Q CA -0.248 55.470 55.803 -0.142 0.000 0.881 241 Q CB 0.471 29.119 28.738 -0.151 0.000 1.235 241 Q HN 0.160 nan 8.270 nan 0.000 0.419 242 K N 2.840 123.047 120.400 -0.323 0.000 2.203 242 K HA 0.413 4.734 4.320 0.000 0.000 0.251 242 K C -1.292 175.023 176.600 -0.475 0.000 0.944 242 K CA -0.456 55.691 56.287 -0.232 0.000 0.829 242 K CB 1.245 33.661 32.500 -0.139 0.000 1.125 242 K HN 0.482 nan 8.250 nan 0.000 0.430 243 Y N -1.086 119.179 120.300 -0.059 0.000 2.605 243 Y HA 0.301 4.851 4.550 -0.000 0.000 0.343 243 Y C 0.703 176.539 175.900 -0.107 0.000 1.036 243 Y CA -0.933 57.137 58.100 -0.049 0.000 1.065 243 Y CB 1.713 40.167 38.460 -0.010 0.000 1.288 243 Y HN 0.595 nan 8.280 nan 0.000 0.481 244 S N -0.576 115.170 115.700 0.076 0.000 2.672 244 S HA 0.256 4.726 4.470 0.000 0.000 0.276 244 S C 0.465 175.030 174.600 -0.058 0.000 1.207 244 S CA -0.595 57.564 58.200 -0.069 0.000 1.002 244 S CB 0.674 63.873 63.200 -0.002 0.000 0.998 244 S HN 0.743 nan 8.310 nan 0.000 0.542 245 H N 0.909 120.019 119.070 0.066 0.000 2.422 245 H HA -0.043 4.513 4.556 0.001 0.000 0.298 245 H C 1.575 176.923 175.328 0.033 0.000 1.098 245 H CA 1.919 57.992 56.048 0.042 0.000 1.315 245 H CB -0.255 29.526 29.762 0.032 0.000 1.382 245 H HN 0.699 nan 8.280 nan 0.000 0.523 246 E N 0.890 121.173 120.200 0.138 0.000 2.106 246 E HA -0.102 4.248 4.350 0.000 0.000 0.192 246 E C 2.216 178.853 176.600 0.061 0.000 0.984 246 E CA 0.726 57.176 56.400 0.082 0.000 0.806 246 E CB -0.061 29.683 29.700 0.072 0.000 0.750 246 E HN 0.580 nan 8.360 nan 0.000 0.458 247 E N 0.042 120.314 120.200 0.119 0.000 2.106 247 E HA -0.108 4.242 4.350 0.000 0.000 0.192 247 E C 2.049 178.716 176.600 0.112 0.000 0.984 247 E CA 0.700 57.220 56.400 0.201 0.000 0.806 247 E CB -0.093 29.806 29.700 0.332 0.000 0.750 247 E HN 0.254 nan 8.360 nan 0.000 0.458 248 I N 1.013 121.626 120.570 0.070 0.000 2.252 248 I HA -0.258 3.912 4.170 0.000 0.000 0.245 248 I C 2.510 178.613 176.117 -0.023 0.000 1.102 248 I CA 0.873 62.182 61.300 0.015 0.000 1.385 248 I CB -0.240 37.779 38.000 0.031 0.000 1.064 248 I HN 0.091 nan 8.210 nan 0.000 0.414 249 A N 0.294 123.103 122.820 -0.020 0.000 1.902 249 A HA -0.267 4.053 4.320 0.000 0.000 0.217 249 A C 2.264 179.790 177.584 -0.096 0.000 1.181 249 A CA 1.916 53.923 52.037 -0.051 0.000 0.623 249 A CB -0.573 18.416 19.000 -0.019 0.000 0.818 249 A HN 0.385 nan 8.150 nan 0.000 0.443 250 M N 0.258 119.746 119.600 -0.185 0.000 2.117 250 M HA 0.006 4.486 4.480 0.000 0.000 0.262 250 M C 2.130 178.171 176.300 -0.431 0.000 1.065 250 M CA 1.780 56.841 55.300 -0.397 0.000 1.114 250 M CB -0.629 31.530 32.600 -0.735 0.000 1.361 250 M HN 0.355 nan 8.290 nan 0.000 0.408 251 A N -1.260 121.377 122.820 -0.305 0.000 1.902 251 A HA -0.133 4.187 4.320 0.000 0.000 0.217 251 A C 2.196 179.787 177.584 0.012 0.000 1.181 251 A CA 2.248 54.274 52.037 -0.020 0.000 0.623 251 A CB -1.346 17.743 19.000 0.149 0.000 0.818 251 A HN 0.570 nan 8.150 nan 0.000 0.443 252 T N -0.428 114.121 114.554 -0.009 0.000 2.701 252 T HA -0.096 4.254 4.350 0.000 0.000 0.263 252 T C 1.902 176.652 174.700 0.084 0.000 1.040 252 T CA 1.585 63.707 62.100 0.036 0.000 1.147 252 T CB -0.430 68.420 68.868 -0.029 0.000 0.865 252 T HN 0.139 nan 8.240 nan 0.000 0.426 253 V N 1.646 121.598 119.914 0.064 0.000 2.407 253 V HA -0.185 3.935 4.120 0.000 0.000 0.248 253 V C 2.778 178.948 176.094 0.126 0.000 1.055 253 V CA 1.952 64.332 62.300 0.134 0.000 1.049 253 V CB -1.146 30.732 31.823 0.092 0.000 0.662 253 V HN 0.536 nan 8.190 nan 0.000 0.455 254 T N 0.392 114.973 114.554 0.045 0.000 2.708 254 T HA -0.156 4.194 4.350 0.000 0.000 0.266 254 T C 2.107 176.865 174.700 0.097 0.000 1.037 254 T CA 1.636 63.772 62.100 0.059 0.000 1.146 254 T CB -0.454 68.432 68.868 0.029 0.000 0.865 254 T HN 0.573 nan 8.240 nan 0.000 0.435 255 A N 1.336 124.210 122.820 0.090 0.000 1.883 255 A HA -0.059 4.261 4.320 0.000 0.000 0.217 255 A C 2.314 179.942 177.584 0.074 0.000 1.186 255 A CA 1.417 53.502 52.037 0.081 0.000 0.624 255 A CB -0.930 18.116 19.000 0.076 0.000 0.822 255 A HN 0.489 nan 8.150 nan 0.000 0.444 256 L N -1.461 119.809 121.223 0.079 0.000 2.056 256 L HA -0.160 4.181 4.340 0.000 0.000 0.207 256 L C 2.814 179.807 176.870 0.205 0.000 1.078 256 L CA 1.469 56.313 54.840 0.007 0.000 0.749 256 L CB -0.484 41.474 42.059 -0.169 0.000 0.901 256 L HN 0.326 nan 8.230 nan 0.000 0.433 257 R N -0.053 120.649 120.500 0.336 0.000 2.152 257 R HA -0.110 4.230 4.340 0.000 0.000 0.232 257 R C 2.177 178.581 176.300 0.174 0.000 1.117 257 R CA 1.042 57.332 56.100 0.317 0.000 0.981 257 R CB -0.133 30.277 30.300 0.183 0.000 0.870 257 R HN 0.345 nan 8.270 nan 0.000 0.451 258 R N -0.740 119.834 120.500 0.123 0.000 2.297 258 R HA 0.019 4.359 4.340 0.000 0.000 0.197 258 R C 1.296 177.631 176.300 0.057 0.000 0.943 258 R CA 1.375 57.522 56.100 0.079 0.000 1.038 258 R CB 0.499 30.841 30.300 0.070 0.000 0.957 258 R HN 0.307 nan 8.270 nan 0.000 0.484 259 T N -4.832 109.754 114.554 0.053 0.000 3.051 259 T HA 0.169 4.520 4.350 0.000 0.000 0.254 259 T C 0.406 175.055 174.700 -0.086 0.000 0.916 259 T CA -0.287 61.825 62.100 0.020 0.000 0.894 259 T CB 0.378 69.274 68.868 0.045 0.000 1.251 259 T HN -0.178 nan 8.240 nan 0.000 0.517 260 V N 4.394 124.238 119.914 -0.118 0.000 2.348 260 V HA 0.422 4.542 4.120 0.000 0.000 0.270 260 V C -2.546 173.503 176.094 -0.076 0.000 1.037 260 V CA -2.064 60.013 62.300 -0.373 0.000 0.872 260 V CB 0.741 32.245 31.823 -0.530 0.000 1.002 260 V HN 0.231 nan 8.190 nan 0.000 0.464 261 P HA 0.139 nan 4.420 nan 0.000 0.266 261 P C -2.041 175.331 177.300 0.120 0.000 1.195 261 P CA -1.061 61.998 63.100 -0.069 0.000 0.768 261 P CB 0.183 31.793 31.700 -0.149 0.000 0.838 262 P HA -0.213 nan 4.420 nan 0.000 0.220 262 P C 1.108 178.435 177.300 0.045 0.000 1.144 262 P CA 1.575 64.662 63.100 -0.021 0.000 0.800 262 P CB -0.274 31.349 31.700 -0.128 0.000 0.772 263 A N -0.807 122.027 122.820 0.023 0.000 2.070 263 A HA -0.062 4.258 4.320 0.000 0.000 0.220 263 A C 1.083 178.659 177.584 -0.013 0.000 1.159 263 A CA 0.652 52.687 52.037 -0.004 0.000 0.656 263 A CB -1.230 17.756 19.000 -0.024 0.000 0.800 263 A HN 0.047 nan 8.150 nan 0.000 0.453 264 V N 1.261 121.195 119.914 0.032 0.000 2.493 264 V HA -0.011 4.109 4.120 0.000 0.000 0.292 264 V C 1.665 177.766 176.094 0.011 0.000 1.016 264 V CA 0.884 63.174 62.300 -0.017 0.000 1.097 264 V CB 0.592 32.355 31.823 -0.100 0.000 0.947 264 V HN 0.558 nan 8.190 nan 0.000 0.479 265 T N 3.776 118.255 114.554 -0.125 0.000 2.788 265 T HA 0.089 4.439 4.350 0.000 0.000 0.268 265 T C 0.742 175.337 174.700 -0.176 0.000 1.044 265 T CA 1.448 63.404 62.100 -0.239 0.000 1.139 265 T CB -0.017 68.569 68.868 -0.470 0.000 0.867 265 T HN 0.963 nan 8.240 nan 0.000 0.454 266 G N -0.567 108.131 108.800 -0.170 0.000 2.601 266 G HA2 0.510 4.470 3.960 0.000 0.000 0.291 266 G HA3 0.510 4.470 3.960 0.000 0.000 0.291 266 G C -2.048 172.692 174.900 -0.267 0.000 1.456 266 G CA -0.649 44.350 45.100 -0.168 0.000 0.804 266 G HN 0.070 nan 8.290 nan 0.000 0.499 267 V N 1.210 120.929 119.914 -0.325 0.000 2.378 267 V HA 0.613 4.734 4.120 0.000 0.000 0.288 267 V C 0.144 175.923 176.094 -0.525 0.000 1.016 267 V CA -0.469 61.519 62.300 -0.521 0.000 0.840 267 V CB 1.478 32.840 31.823 -0.768 0.000 0.994 267 V HN 1.059 nan 8.190 nan 0.000 0.431 268 T N 1.945 116.233 114.554 -0.443 0.000 2.947 268 T HA 0.596 4.946 4.350 0.000 0.000 0.337 268 T C -0.440 174.132 174.700 -0.213 0.000 1.139 268 T CA -0.394 61.519 62.100 -0.311 0.000 0.992 268 T CB -0.200 68.513 68.868 -0.258 0.000 1.043 268 T HN 0.130 nan 8.240 nan 0.000 0.498 269 F N 3.174 123.130 119.950 0.009 0.000 2.563 269 F HA 0.374 4.902 4.527 0.000 0.000 0.363 269 F C 0.743 176.697 175.800 0.258 0.000 1.123 269 F CA -1.150 56.922 58.000 0.120 0.000 1.307 269 F CB 0.338 39.444 39.000 0.175 0.000 1.115 269 F HN 0.559 nan 8.300 nan 0.000 0.592 270 L N 0.254 121.733 121.223 0.427 0.000 2.343 270 L HA 0.555 4.896 4.340 0.000 0.000 0.275 270 L C 0.701 177.737 176.870 0.276 0.000 1.056 270 L CA -0.296 54.747 54.840 0.338 0.000 0.804 270 L CB 1.314 43.486 42.059 0.189 0.000 1.203 270 L HN 0.570 nan 8.230 nan 0.000 0.440 271 S N 0.091 115.837 115.700 0.077 0.000 2.548 271 S HA 0.415 4.885 4.470 0.000 0.000 0.215 271 S C 1.224 175.775 174.600 -0.082 0.000 0.976 271 S CA 0.027 58.124 58.200 -0.172 0.000 0.908 271 S CB -0.773 62.032 63.200 -0.657 0.000 0.781 271 S HN 1.595 nan 8.310 nan 0.000 0.519 272 G N 1.895 110.685 108.800 -0.017 0.000 2.629 272 G HA2 -0.262 3.698 3.960 0.000 0.000 0.313 272 G HA3 -0.262 3.698 3.960 0.000 0.000 0.313 272 G C 0.750 175.619 174.900 -0.051 0.000 1.217 272 G CA 0.150 45.239 45.100 -0.017 0.000 0.994 272 G HN 1.360 nan 8.290 nan 0.000 0.549 273 G N 0.313 109.080 108.800 -0.055 0.000 3.434 273 G HA2 0.480 4.440 3.960 0.000 0.000 0.258 273 G HA3 0.480 4.440 3.960 0.000 0.000 0.258 273 G C 0.607 175.495 174.900 -0.020 0.000 1.128 273 G CA 0.818 45.876 45.100 -0.070 0.000 0.792 273 G HN 0.743 nan 8.290 nan 0.000 0.539 274 Q N 0.920 120.698 119.800 -0.037 0.000 2.417 274 Q HA 0.384 4.724 4.340 0.000 0.000 0.241 274 Q C 0.718 176.684 176.000 -0.058 0.000 1.008 274 Q CA -0.229 55.554 55.803 -0.033 0.000 0.901 274 Q CB 1.071 29.766 28.738 -0.072 0.000 1.259 274 Q HN 0.364 nan 8.270 nan 0.000 0.489 275 S N 0.333 116.015 115.700 -0.030 0.000 2.634 275 S HA 0.062 4.533 4.470 0.000 0.000 0.261 275 S C 0.683 175.240 174.600 -0.071 0.000 1.271 275 S CA -0.572 57.609 58.200 -0.031 0.000 0.985 275 S CB 0.802 64.003 63.200 0.001 0.000 0.968 275 S HN 0.666 nan 8.310 nan 0.000 0.568 276 E N 0.311 120.479 120.200 -0.054 0.000 2.077 276 E HA -0.192 4.158 4.350 0.000 0.000 0.193 276 E C 1.846 178.404 176.600 -0.069 0.000 0.989 276 E CA 1.412 57.770 56.400 -0.071 0.000 0.800 276 E CB -0.170 29.514 29.700 -0.027 0.000 0.746 276 E HN 0.778 nan 8.360 nan 0.000 0.452 277 E N 1.309 121.494 120.200 -0.025 0.000 2.047 277 E HA -0.207 4.143 4.350 0.000 0.000 0.191 277 E C 1.886 178.478 176.600 -0.014 0.000 0.987 277 E CA 1.392 57.796 56.400 0.008 0.000 0.799 277 E CB -0.036 29.688 29.700 0.040 0.000 0.752 277 E HN 0.271 nan 8.360 nan 0.000 0.449 278 E N -0.377 119.812 120.200 -0.019 0.000 2.085 278 E HA -0.226 4.124 4.350 0.000 0.000 0.194 278 E C 1.889 178.452 176.600 -0.062 0.000 0.994 278 E CA 1.214 57.603 56.400 -0.019 0.000 0.801 278 E CB -0.252 29.467 29.700 0.032 0.000 0.743 278 E HN 0.298 nan 8.360 nan 0.000 0.453 279 A N 0.374 123.128 122.820 -0.109 0.000 1.933 279 A HA -0.151 4.169 4.320 0.000 0.000 0.218 279 A C 2.360 179.923 177.584 -0.036 0.000 1.175 279 A CA 1.796 53.737 52.037 -0.160 0.000 0.628 279 A CB -0.472 18.245 19.000 -0.470 0.000 0.814 279 A HN 0.301 nan 8.150 nan 0.000 0.444 280 S N -0.247 115.406 115.700 -0.079 0.000 2.371 280 S HA -0.028 4.442 4.470 0.000 0.000 0.224 280 S C 1.792 176.350 174.600 -0.070 0.000 1.029 280 S CA 1.260 59.363 58.200 -0.163 0.000 0.978 280 S CB -0.428 62.494 63.200 -0.463 0.000 0.833 280 S HN 0.547 nan 8.310 nan 0.000 0.466 281 I N 2.226 122.779 120.570 -0.028 0.000 2.226 281 I HA -0.184 3.987 4.170 0.000 0.000 0.245 281 I C 2.094 178.133 176.117 -0.130 0.000 1.100 281 I CA 0.866 62.122 61.300 -0.073 0.000 1.374 281 I CB -0.431 37.374 38.000 -0.325 0.000 1.057 281 I HN 0.239 nan 8.210 nan 0.000 0.413 282 N N 0.822 119.454 118.700 -0.114 0.000 2.142 282 N HA -0.147 4.593 4.740 0.000 0.000 0.186 282 N C 1.850 177.321 175.510 -0.064 0.000 1.023 282 N CA 1.101 54.118 53.050 -0.055 0.000 0.852 282 N CB -0.358 38.111 38.487 -0.029 0.000 0.998 282 N HN 0.216 nan 8.380 nan 0.000 0.424 283 L N 1.571 122.771 121.223 -0.038 0.000 2.141 283 L HA -0.063 4.278 4.340 0.000 0.000 0.209 283 L C 1.747 178.631 176.870 0.024 0.000 1.094 283 L CA 1.551 56.384 54.840 -0.011 0.000 0.763 283 L CB -0.847 41.266 42.059 0.090 0.000 0.908 283 L HN 0.083 nan 8.230 nan 0.000 0.437 284 N N -0.351 118.368 118.700 0.031 0.000 2.135 284 N HA -0.117 4.623 4.740 0.000 0.000 0.186 284 N C 1.848 177.385 175.510 0.045 0.000 1.027 284 N CA 1.452 54.541 53.050 0.066 0.000 0.849 284 N CB -0.207 38.357 38.487 0.129 0.000 1.002 284 N HN 0.424 nan 8.380 nan 0.000 0.425 285 A N 0.410 123.245 122.820 0.024 0.000 1.933 285 A HA -0.058 4.263 4.320 0.000 0.000 0.218 285 A C 2.255 179.850 177.584 0.018 0.000 1.175 285 A CA 1.011 53.065 52.037 0.027 0.000 0.628 285 A CB -0.754 18.273 19.000 0.046 0.000 0.814 285 A HN 0.412 nan 8.150 nan 0.000 0.444 286 I N -0.011 120.558 120.570 -0.002 0.000 2.226 286 I HA -0.240 3.931 4.170 0.000 0.000 0.245 286 I C 1.921 178.074 176.117 0.061 0.000 1.100 286 I CA 1.128 62.430 61.300 0.004 0.000 1.374 286 I CB -0.340 37.620 38.000 -0.066 0.000 1.057 286 I HN 0.348 nan 8.210 nan 0.000 0.413 287 N N 0.801 119.544 118.700 0.071 0.000 2.512 287 N HA -0.087 4.653 4.740 0.000 0.000 0.183 287 N C 1.268 176.812 175.510 0.056 0.000 1.073 287 N CA 0.815 53.915 53.050 0.083 0.000 0.911 287 N CB 0.123 38.663 38.487 0.089 0.000 0.964 287 N HN 0.448 nan 8.380 nan 0.000 0.447 288 K N -0.005 120.421 120.400 0.042 0.000 2.374 288 K HA 0.119 4.440 4.320 0.000 0.000 0.196 288 K C 0.362 176.973 176.600 0.018 0.000 1.023 288 K CA -0.245 56.060 56.287 0.029 0.000 1.103 288 K CB 0.483 33.000 32.500 0.028 0.000 0.848 288 K HN 0.004 nan 8.250 nan 0.000 0.528 289 C N 4.372 123.682 119.300 0.018 0.000 2.590 289 C HA 0.054 4.515 4.460 0.000 0.000 0.411 289 C C -1.267 173.720 174.990 -0.005 0.000 1.420 289 C CA -1.524 57.493 59.018 -0.001 0.000 1.643 289 C CB 0.073 27.812 27.740 -0.001 0.000 2.528 289 C HN 0.335 nan 8.230 nan 0.000 0.606 290 P HA 0.081 nan 4.420 nan 0.000 0.285 290 P C -0.464 176.820 177.300 -0.028 0.000 1.521 290 P CA 0.836 63.925 63.100 -0.019 0.000 0.792 290 P CB -0.328 31.361 31.700 -0.019 0.000 1.613 291 L N -0.406 120.801 121.223 -0.027 0.000 2.323 291 L HA 0.445 4.785 4.340 0.000 0.000 0.265 291 L C 0.514 177.358 176.870 -0.043 0.000 1.012 291 L CA -1.495 53.325 54.840 -0.034 0.000 0.820 291 L CB 2.371 44.413 42.059 -0.028 0.000 1.334 291 L HN -0.108 nan 8.230 nan 0.000 0.427 292 L N 2.097 123.278 121.223 -0.070 0.000 2.410 292 L HA 0.163 4.504 4.340 0.000 0.000 0.273 292 L C -0.719 176.032 176.870 -0.199 0.000 1.144 292 L CA -0.038 54.731 54.840 -0.119 0.000 0.863 292 L CB 0.276 42.257 42.059 -0.129 0.000 1.140 292 L HN 0.520 nan 8.230 nan 0.000 0.463 293 K N 6.696 126.956 120.400 -0.234 0.000 2.521 293 K HA 0.332 4.653 4.320 0.000 0.000 0.248 293 K C -1.822 174.438 176.600 -0.566 0.000 0.978 293 K CA -1.201 54.841 56.287 -0.407 0.000 0.947 293 K CB 1.197 33.684 32.500 -0.021 0.000 1.165 293 K HN 0.372 nan 8.250 nan 0.000 0.445 294 P HA -0.043 nan 4.420 nan 0.000 0.249 294 P C -0.900 176.013 177.300 -0.645 0.000 1.241 294 P CA 0.250 62.864 63.100 -0.809 0.000 0.781 294 P CB 0.168 31.367 31.700 -0.835 0.000 1.088 295 W N -0.748 120.515 121.300 -0.062 0.000 3.031 295 W HA 0.665 5.325 4.660 -0.000 0.000 0.337 295 W C -0.646 175.826 176.519 -0.078 0.000 1.187 295 W CA -1.696 55.596 57.345 -0.090 0.000 1.166 295 W CB 0.974 30.361 29.460 -0.121 0.000 1.437 295 W HN -0.224 nan 8.180 nan 0.000 0.551 296 A N 2.273 125.195 122.820 0.170 0.000 2.462 296 A HA 0.518 4.839 4.320 0.000 0.000 0.243 296 A C -0.602 177.035 177.584 0.088 0.000 1.076 296 A CA 0.013 52.098 52.037 0.080 0.000 0.773 296 A CB 0.259 19.246 19.000 -0.020 0.000 1.010 296 A HN 0.639 nan 8.150 nan 0.000 0.493 297 L N 3.138 124.432 121.223 0.119 0.000 2.366 297 L HA 0.404 4.744 4.340 0.000 0.000 0.266 297 L C 0.439 177.412 176.870 0.171 0.000 1.010 297 L CA -0.152 54.789 54.840 0.169 0.000 0.879 297 L CB 1.277 43.540 42.059 0.341 0.000 1.228 297 L HN 0.905 nan 8.230 nan 0.000 0.439 298 T N 1.566 116.155 114.554 0.058 0.000 2.598 298 T HA 0.685 5.035 4.350 0.000 0.000 0.254 298 T C -1.030 173.708 174.700 0.063 0.000 0.889 298 T CA -0.331 61.794 62.100 0.040 0.000 1.091 298 T CB 1.126 69.873 68.868 -0.201 0.000 1.437 298 T HN 0.216 nan 8.240 nan 0.000 0.542 299 F N -0.046 119.769 119.950 -0.226 0.000 2.556 299 F HA 0.844 5.371 4.527 0.000 0.000 0.327 299 F C -0.082 175.495 175.800 -0.372 0.000 1.059 299 F CA -1.206 56.491 58.000 -0.504 0.000 0.953 299 F CB 1.679 39.947 39.000 -1.220 0.000 1.227 299 F HN 0.362 nan 8.300 nan 0.000 0.478 300 S N 1.906 117.518 115.700 -0.146 0.000 2.356 300 S HA 0.445 4.916 4.470 0.000 0.000 0.171 300 S C -1.948 172.852 174.600 0.334 0.000 1.399 300 S CA -0.394 57.821 58.200 0.026 0.000 1.225 300 S CB -0.546 62.666 63.200 0.019 0.000 1.271 300 S HN 0.526 nan 8.310 nan 0.000 0.427 301 Y N 1.011 121.478 120.300 0.279 0.000 2.420 301 Y HA 0.730 5.281 4.550 0.000 0.000 0.334 301 Y C 1.157 177.144 175.900 0.146 0.000 1.094 301 Y CA -0.746 57.472 58.100 0.197 0.000 1.126 301 Y CB 1.429 39.994 38.460 0.176 0.000 1.217 301 Y HN 0.496 nan 8.280 nan 0.000 0.462 302 G N 1.380 110.335 108.800 0.258 0.000 2.508 302 G HA2 0.018 3.978 3.960 0.000 0.000 0.217 302 G HA3 0.018 3.978 3.960 0.000 0.000 0.217 302 G C 1.399 176.375 174.900 0.126 0.000 2.004 302 G CA 0.046 45.240 45.100 0.156 0.000 0.750 302 G HN 0.564 nan 8.290 nan 0.000 0.730 303 R N 0.564 121.107 120.500 0.072 0.000 2.096 303 R HA -0.069 4.271 4.340 0.000 0.000 0.240 303 R C 2.505 178.825 176.300 0.035 0.000 1.139 303 R CA 2.016 58.144 56.100 0.047 0.000 0.952 303 R CB -0.604 29.701 30.300 0.008 0.000 0.854 303 R HN 0.286 nan 8.270 nan 0.000 0.436 304 A N 0.316 123.120 122.820 -0.027 0.000 2.234 304 A HA -0.072 4.248 4.320 0.000 0.000 0.216 304 A C 1.856 179.476 177.584 0.059 0.000 1.167 304 A CA 1.099 53.079 52.037 -0.094 0.000 0.698 304 A CB -0.158 18.549 19.000 -0.488 0.000 0.779 304 A HN 0.451 nan 8.150 nan 0.000 0.475 305 L N -2.848 118.468 121.223 0.155 0.000 2.840 305 L HA 0.099 4.440 4.340 0.000 0.000 0.249 305 L C 2.041 179.055 176.870 0.240 0.000 1.119 305 L CA 0.335 55.306 54.840 0.217 0.000 0.930 305 L CB 0.191 42.440 42.059 0.317 0.000 1.295 305 L HN 0.387 nan 8.230 nan 0.000 0.534 306 Q N -0.674 119.228 119.800 0.171 0.000 2.353 306 Q HA 0.226 4.566 4.340 0.000 0.000 0.240 306 Q C 2.186 178.286 176.000 0.166 0.000 0.868 306 Q CA 0.564 56.471 55.803 0.175 0.000 0.944 306 Q CB 0.571 29.421 28.738 0.187 0.000 1.104 306 Q HN 0.359 nan 8.270 nan 0.000 0.531 307 A N 1.391 124.279 122.820 0.113 0.000 1.882 307 A HA -0.321 3.999 4.320 0.000 0.000 0.220 307 A C 2.220 179.862 177.584 0.096 0.000 1.253 307 A CA 2.516 54.603 52.037 0.083 0.000 0.664 307 A CB -0.940 18.089 19.000 0.048 0.000 0.838 307 A HN 0.284 nan 8.150 nan 0.000 0.460 308 S N -0.697 115.061 115.700 0.098 0.000 2.368 308 S HA 0.075 4.545 4.470 0.000 0.000 0.224 308 S C 2.333 177.017 174.600 0.141 0.000 1.029 308 S CA 1.133 59.393 58.200 0.100 0.000 0.988 308 S CB -0.542 62.708 63.200 0.083 0.000 0.838 308 S HN 0.876 nan 8.310 nan 0.000 0.462 309 A N 1.528 124.452 122.820 0.174 0.000 1.908 309 A HA -0.109 4.211 4.320 0.000 0.000 0.218 309 A C 2.133 179.893 177.584 0.293 0.000 1.181 309 A CA 1.576 53.741 52.037 0.214 0.000 0.627 309 A CB -0.798 18.323 19.000 0.202 0.000 0.818 309 A HN 0.431 nan 8.150 nan 0.000 0.445 310 L N -0.161 121.241 121.223 0.298 0.000 2.046 310 L HA -0.142 4.198 4.340 0.000 0.000 0.208 310 L C 2.324 179.331 176.870 0.228 0.000 1.077 310 L CA 2.699 57.713 54.840 0.290 0.000 0.747 310 L CB -0.447 41.678 42.059 0.110 0.000 0.896 310 L HN 0.467 nan 8.230 nan 0.000 0.432 311 K N -0.772 119.716 120.400 0.147 0.000 2.057 311 K HA -0.120 4.200 4.320 0.000 0.000 0.206 311 K C 1.991 178.657 176.600 0.109 0.000 1.050 311 K CA 1.199 57.539 56.287 0.090 0.000 0.935 311 K CB -0.229 32.309 32.500 0.064 0.000 0.715 311 K HN 0.435 nan 8.250 nan 0.000 0.439 312 A N 0.592 123.506 122.820 0.156 0.000 1.930 312 A HA -0.173 4.147 4.320 0.000 0.000 0.217 312 A C 1.849 179.571 177.584 0.230 0.000 1.175 312 A CA 1.298 53.431 52.037 0.159 0.000 0.627 312 A CB -0.917 18.177 19.000 0.157 0.000 0.815 312 A HN 0.715 nan 8.150 nan 0.000 0.443 313 W N 0.313 121.665 121.300 0.088 0.000 2.353 313 W HA 0.086 4.746 4.660 0.000 0.000 0.319 313 W C 1.621 178.186 176.519 0.077 0.000 1.207 313 W CA 2.068 59.482 57.345 0.114 0.000 1.291 313 W CB -0.810 28.750 29.460 0.168 0.000 1.159 313 W HN 0.751 nan 8.180 nan 0.000 0.478 314 G N -0.295 108.424 108.800 -0.134 0.000 2.187 314 G HA2 -0.105 3.855 3.960 0.000 0.000 0.261 314 G HA3 -0.105 3.855 3.960 0.000 0.000 0.261 314 G C 1.320 175.787 174.900 -0.722 0.000 1.000 314 G CA 1.257 46.148 45.100 -0.348 0.000 0.718 314 G HN 1.622 nan 8.290 nan 0.000 0.519 315 G N -1.515 106.272 108.800 -1.688 0.000 2.184 315 G HA2 -0.288 3.672 3.960 0.000 0.000 0.264 315 G HA3 -0.288 3.672 3.960 0.000 0.000 0.264 315 G C 0.288 174.725 174.900 -0.772 0.000 0.975 315 G CA 1.174 45.293 45.100 -1.636 0.000 0.642 315 G HN 1.078 nan 8.290 nan 0.000 0.536 316 K N 0.231 120.324 120.400 -0.512 0.000 2.234 316 K HA 0.419 4.740 4.320 0.000 0.000 0.277 316 K C 1.117 177.844 176.600 0.212 0.000 1.038 316 K CA -0.410 55.820 56.287 -0.095 0.000 0.888 316 K CB 1.729 34.195 32.500 -0.057 0.000 1.091 316 K HN 0.129 nan 8.250 nan 0.000 0.467 317 K N 2.608 123.103 120.400 0.159 0.000 2.281 317 K HA -0.155 4.165 4.320 0.000 0.000 0.203 317 K C 0.986 177.754 176.600 0.280 0.000 1.046 317 K CA 1.411 57.846 56.287 0.247 0.000 0.938 317 K CB 0.377 32.883 32.500 0.010 0.000 0.737 317 K HN 0.550 nan 8.250 nan 0.000 0.458 318 E N -0.141 120.167 120.200 0.180 0.000 2.502 318 E HA -0.085 4.265 4.350 0.000 0.000 0.194 318 E C 0.163 176.864 176.600 0.169 0.000 1.062 318 E CA 0.382 56.871 56.400 0.148 0.000 0.867 318 E CB 0.004 29.757 29.700 0.089 0.000 0.888 318 E HN 0.268 nan 8.360 nan 0.000 0.510 319 N N 0.766 119.614 118.700 0.247 0.000 2.234 319 N HA 0.061 4.801 4.740 0.000 0.000 0.227 319 N C 1.292 176.975 175.510 0.289 0.000 1.151 319 N CA -0.132 53.067 53.050 0.247 0.000 0.865 319 N CB 0.478 39.116 38.487 0.251 0.000 1.066 319 N HN 0.097 nan 8.380 nan 0.000 0.515 320 L N 1.787 123.178 121.223 0.279 0.000 1.971 320 L HA -0.160 4.181 4.340 0.000 0.000 0.215 320 L C 2.300 179.230 176.870 0.100 0.000 1.072 320 L CA 1.974 56.920 54.840 0.177 0.000 0.758 320 L CB -0.375 41.776 42.059 0.154 0.000 0.889 320 L HN 0.038 nan 8.230 nan 0.000 0.433 321 K N -0.820 119.639 120.400 0.098 0.000 2.032 321 K HA -0.200 4.120 4.320 0.000 0.000 0.209 321 K C 1.986 178.635 176.600 0.082 0.000 1.048 321 K CA 1.532 57.863 56.287 0.073 0.000 0.927 321 K CB -0.351 32.189 32.500 0.067 0.000 0.712 321 K HN 0.463 nan 8.250 nan 0.000 0.441 322 A N 1.072 123.953 122.820 0.102 0.000 1.883 322 A HA -0.151 4.170 4.320 0.000 0.000 0.217 322 A C 2.349 180.004 177.584 0.118 0.000 1.186 322 A CA 2.103 54.201 52.037 0.102 0.000 0.624 322 A CB -0.902 18.163 19.000 0.109 0.000 0.822 322 A HN 0.534 nan 8.150 nan 0.000 0.444 323 A N -0.766 122.145 122.820 0.152 0.000 1.858 323 A HA -0.212 4.109 4.320 0.000 0.000 0.216 323 A C 2.122 179.781 177.584 0.124 0.000 1.190 323 A CA 1.645 53.783 52.037 0.168 0.000 0.617 323 A CB -0.686 18.449 19.000 0.224 0.000 0.827 323 A HN 0.642 nan 8.150 nan 0.000 0.443 324 Q N -1.069 118.778 119.800 0.080 0.000 2.181 324 Q HA -0.239 4.102 4.340 0.000 0.000 0.205 324 Q C 2.042 178.117 176.000 0.124 0.000 0.980 324 Q CA 1.558 57.418 55.803 0.095 0.000 0.862 324 Q CB -0.166 28.597 28.738 0.042 0.000 0.905 324 Q HN 0.689 nan 8.270 nan 0.000 0.429 325 E N 0.928 121.180 120.200 0.085 0.000 2.085 325 E HA -0.194 4.156 4.350 0.000 0.000 0.194 325 E C 1.748 178.382 176.600 0.058 0.000 0.994 325 E CA 1.143 57.578 56.400 0.059 0.000 0.801 325 E CB 0.095 29.827 29.700 0.053 0.000 0.743 325 E HN 0.235 nan 8.360 nan 0.000 0.453 326 E N -0.647 119.607 120.200 0.090 0.000 2.106 326 E HA -0.184 4.167 4.350 0.000 0.000 0.192 326 E C 1.960 178.621 176.600 0.102 0.000 0.984 326 E CA 0.876 57.329 56.400 0.088 0.000 0.806 326 E CB -0.545 29.221 29.700 0.110 0.000 0.750 326 E HN 0.424 nan 8.360 nan 0.000 0.458 327 Y N 1.760 122.065 120.300 0.008 0.000 2.145 327 Y HA -0.195 4.356 4.550 0.000 0.000 0.286 327 Y C 2.221 178.108 175.900 -0.021 0.000 1.145 327 Y CA 1.032 59.126 58.100 -0.011 0.000 1.148 327 Y CB -0.524 37.912 38.460 -0.040 0.000 0.981 327 Y HN -0.202 nan 8.280 nan 0.000 0.507 328 V N 1.181 120.947 119.914 -0.245 0.000 2.392 328 V HA -0.335 3.786 4.120 0.000 0.000 0.249 328 V C 2.347 178.307 176.094 -0.222 0.000 1.059 328 V CA 2.340 64.450 62.300 -0.318 0.000 1.051 328 V CB -0.683 31.064 31.823 -0.127 0.000 0.658 328 V HN 0.350 nan 8.190 nan 0.000 0.455 329 K N -0.307 120.024 120.400 -0.115 0.000 2.032 329 K HA -0.172 4.148 4.320 0.000 0.000 0.209 329 K C 2.421 178.954 176.600 -0.112 0.000 1.048 329 K CA 1.279 57.522 56.287 -0.073 0.000 0.927 329 K CB -0.228 32.261 32.500 -0.017 0.000 0.712 329 K HN 0.282 nan 8.250 nan 0.000 0.441 330 R N 0.324 120.744 120.500 -0.132 0.000 2.090 330 R HA 0.033 4.373 4.340 0.000 0.000 0.228 330 R C 2.207 178.339 176.300 -0.280 0.000 1.110 330 R CA 1.182 57.183 56.100 -0.165 0.000 0.973 330 R CB -0.955 29.301 30.300 -0.075 0.000 0.869 330 R HN 0.225 nan 8.270 nan 0.000 0.440 331 A N 1.370 123.983 122.820 -0.344 0.000 1.877 331 A HA -0.105 4.215 4.320 0.000 0.000 0.216 331 A C 2.351 179.771 177.584 -0.273 0.000 1.186 331 A CA 1.212 53.033 52.037 -0.361 0.000 0.620 331 A CB -0.626 18.079 19.000 -0.492 0.000 0.822 331 A HN 0.194 nan 8.150 nan 0.000 0.443 332 L N -0.855 120.239 121.223 -0.214 0.000 2.046 332 L HA -0.180 4.160 4.340 0.000 0.000 0.208 332 L C 3.081 179.861 176.870 -0.150 0.000 1.077 332 L CA 1.020 55.781 54.840 -0.132 0.000 0.747 332 L CB -0.571 41.441 42.059 -0.080 0.000 0.896 332 L HN 0.439 nan 8.230 nan 0.000 0.432 333 A N 0.134 122.818 122.820 -0.228 0.000 1.933 333 A HA -0.183 4.137 4.320 0.000 0.000 0.218 333 A C 2.051 179.245 177.584 -0.650 0.000 1.175 333 A CA 1.739 53.509 52.037 -0.445 0.000 0.628 333 A CB -0.448 18.238 19.000 -0.523 0.000 0.814 333 A HN 0.456 nan 8.150 nan 0.000 0.444 334 N N -0.557 117.804 118.700 -0.566 0.000 2.376 334 N HA -0.068 4.673 4.740 0.000 0.000 0.177 334 N C 1.925 177.226 175.510 -0.348 0.000 1.024 334 N CA 1.176 53.828 53.050 -0.664 0.000 0.893 334 N CB -0.149 37.554 38.487 -1.307 0.000 0.980 334 N HN 0.468 nan 8.380 nan 0.000 0.439 335 S N 1.046 116.639 115.700 -0.178 0.000 2.382 335 S HA 0.052 4.522 4.470 0.000 0.000 0.228 335 S C 1.972 176.595 174.600 0.038 0.000 1.027 335 S CA 0.610 58.848 58.200 0.063 0.000 0.991 335 S CB -0.061 63.163 63.200 0.040 0.000 0.823 335 S HN 0.192 nan 8.310 nan 0.000 0.469 336 L N 0.804 122.023 121.223 -0.007 0.000 2.131 336 L HA 0.082 4.422 4.340 0.000 0.000 0.206 336 L C 2.947 179.857 176.870 0.068 0.000 1.087 336 L CA 0.975 55.847 54.840 0.054 0.000 0.767 336 L CB -0.652 41.480 42.059 0.121 0.000 0.917 336 L HN 0.385 nan 8.230 nan 0.000 0.441 337 A N 0.159 122.975 122.820 -0.007 0.000 1.933 337 A HA -0.249 4.071 4.320 0.000 0.000 0.218 337 A C 2.265 179.887 177.584 0.063 0.000 1.175 337 A CA 1.609 53.655 52.037 0.015 0.000 0.628 337 A CB -1.137 17.775 19.000 -0.146 0.000 0.814 337 A HN 0.702 nan 8.150 nan 0.000 0.444 338 C N -1.568 117.786 119.300 0.091 0.000 2.526 338 C HA 0.294 4.755 4.460 0.000 0.000 0.286 338 C C 1.455 176.504 174.990 0.098 0.000 1.416 338 C CA 0.393 59.493 59.018 0.136 0.000 1.671 338 C CB -1.711 26.151 27.740 0.203 0.000 1.650 338 C HN 0.614 nan 8.230 nan 0.000 0.590 339 Q N -0.201 119.647 119.800 0.081 0.000 2.157 339 Q HA 0.255 4.595 4.340 0.000 0.000 0.235 339 Q C 1.377 177.414 176.000 0.062 0.000 0.803 339 Q CA 0.488 56.330 55.803 0.065 0.000 0.967 339 Q CB 0.982 29.752 28.738 0.055 0.000 1.150 339 Q HN 0.724 nan 8.270 nan 0.000 0.482 340 G N 2.372 111.215 108.800 0.073 0.000 2.182 340 G HA2 -0.285 3.675 3.960 0.000 0.000 0.248 340 G HA3 -0.285 3.675 3.960 0.000 0.000 0.248 340 G C 0.210 175.150 174.900 0.065 0.000 1.042 340 G CA 0.439 45.580 45.100 0.067 0.000 0.775 340 G HN 0.229 nan 8.290 nan 0.000 0.501 341 K N -0.804 119.647 120.400 0.085 0.000 2.646 341 K HA 0.300 4.621 4.320 0.000 0.000 0.206 341 K C -0.294 176.377 176.600 0.118 0.000 1.069 341 K CA -0.560 55.772 56.287 0.075 0.000 1.067 341 K CB 0.904 33.439 32.500 0.059 0.000 0.807 341 K HN 0.357 nan 8.250 nan 0.000 0.482 342 Y N 1.704 121.995 120.300 -0.015 0.000 2.387 342 Y HA 0.326 4.876 4.550 0.000 0.000 0.336 342 Y C -0.508 175.375 175.900 -0.029 0.000 1.067 342 Y CA -0.651 57.434 58.100 -0.026 0.000 1.114 342 Y CB 1.561 39.999 38.460 -0.036 0.000 1.208 342 Y HN 0.054 nan 8.280 nan 0.000 0.458 343 T N 4.608 118.663 114.554 -0.832 0.000 3.050 343 T HA 0.455 4.805 4.350 0.000 0.000 0.310 343 T C -2.957 171.227 174.700 -0.860 0.000 0.978 343 T CA -1.932 59.777 62.100 -0.651 0.000 1.013 343 T CB 1.089 69.781 68.868 -0.294 0.000 1.000 343 T HN 0.390 nan 8.240 nan 0.000 0.447 344 P HA 0.268 nan 4.420 nan 0.000 0.263 344 P C 0.472 177.640 177.300 -0.220 0.000 1.175 344 P CA 1.112 63.976 63.100 -0.394 0.000 0.761 344 P CB 0.266 31.872 31.700 -0.158 0.000 0.794 360 N N 2.850 121.546 118.700 -0.007 0.000 2.398 360 N HA 0.090 4.830 4.740 0.000 0.000 0.188 360 N C 0.800 176.364 175.510 0.091 0.000 1.122 360 N CA 0.266 53.359 53.050 0.071 0.000 0.866 360 N CB -0.181 38.233 38.487 -0.121 0.000 0.970 360 N HN 0.625 nan 8.380 nan 0.000 0.462 361 H N -0.295 118.881 119.070 0.176 0.000 2.547 361 H HA 0.306 4.862 4.556 0.002 0.000 0.266 361 H C 1.193 176.585 175.328 0.106 0.000 0.988 361 H CA 0.682 56.805 56.048 0.125 0.000 1.147 361 H CB 0.242 30.051 29.762 0.079 0.000 1.365 361 H HN 0.497 nan 8.280 nan 0.000 0.589 362 A N -0.126 122.807 122.820 0.188 0.000 2.251 362 A HA 0.125 4.445 4.320 0.000 0.000 0.209 362 A C 0.119 177.600 177.584 -0.171 0.000 1.187 362 A CA -0.005 52.026 52.037 -0.009 0.000 0.823 362 A CB -0.105 18.832 19.000 -0.104 0.000 0.846 362 A HN 0.135 nan 8.150 nan 0.000 0.486 363 Y N 0.000 120.347 120.300 0.078 0.000 2.660 363 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 363 Y CA 0.000 58.143 58.100 0.072 0.000 1.940 363 Y CB 0.000 38.491 38.460 0.052 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758