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 2odh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIWSKEEVV NKLHEIKNKG YLSVPTDMFR TDDGVVGQIL ERQFGVQENN DATA SEQUENCE ITLGDLGEFE LKGMRNRKAK SNLTLFHKKP VAGQTVIQIF NRFGYVKPXX DATA SEQUENCE XXXEVMKKKL FTTIKGGRLN NLGLTLNAKH ASEINLYYQD EYLSTWDLNL DATA SEQUENCE SKIEKLVLVF AETIGRANSP EEQFHFTKAY MLTEINDITS LINDGVLVMD DATA SEQUENCE LCIDQDLSKS KGPHDRGPHL RIPISKLDKL YRNIERLL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 K N 2.271 122.687 120.400 0.027 0.000 2.451 2 K HA 0.442 4.761 4.320 -0.002 0.000 0.280 2 K C -1.263 175.358 176.600 0.035 0.000 1.020 2 K CA 0.161 56.428 56.287 -0.033 0.000 1.008 2 K CB 0.437 32.882 32.500 -0.091 0.000 0.917 2 K HN 0.645 nan 8.250 nan 0.000 0.478 3 I N 5.539 126.099 120.570 -0.016 0.000 2.354 3 I HA 0.255 4.424 4.170 -0.002 0.000 0.292 3 I C -0.395 175.733 176.117 0.019 0.000 0.989 3 I CA -0.696 60.650 61.300 0.076 0.000 1.188 3 I CB 0.612 38.645 38.000 0.055 0.000 1.342 3 I HN 0.656 nan 8.210 nan 0.000 0.457 4 W N 4.291 125.601 121.300 0.018 0.000 2.436 4 W HA 0.518 5.177 4.660 -0.002 0.000 0.347 4 W C 0.680 177.193 176.519 -0.009 0.000 1.136 4 W CA -0.272 57.077 57.345 0.006 0.000 1.286 4 W CB 1.004 30.470 29.460 0.010 0.000 1.253 4 W HN 0.529 nan 8.180 nan 0.000 0.617 5 S N 0.419 116.257 115.700 0.229 0.000 2.681 5 S HA 0.351 4.820 4.470 -0.002 0.000 0.299 5 S C 0.893 175.562 174.600 0.114 0.000 1.113 5 S CA -0.841 57.437 58.200 0.130 0.000 1.013 5 S CB 1.986 65.229 63.200 0.072 0.000 1.076 5 S HN 0.621 nan 8.310 nan 0.000 0.534 6 K N 0.690 121.109 120.400 0.032 0.000 2.063 6 K HA -0.201 4.118 4.320 -0.002 0.000 0.208 6 K C 2.035 178.649 176.600 0.022 0.000 1.048 6 K CA 1.866 58.142 56.287 -0.019 0.000 0.928 6 K CB -0.331 32.146 32.500 -0.037 0.000 0.713 6 K HN 0.853 nan 8.250 nan 0.000 0.442 7 E N 0.608 120.831 120.200 0.038 0.000 2.110 7 E HA -0.259 4.090 4.350 -0.002 0.000 0.193 7 E C 1.913 178.554 176.600 0.069 0.000 0.988 7 E CA 1.431 57.856 56.400 0.043 0.000 0.804 7 E CB 0.011 29.729 29.700 0.029 0.000 0.745 7 E HN 0.394 nan 8.360 nan 0.000 0.458 8 E N -0.192 120.070 120.200 0.104 0.000 2.077 8 E HA -0.180 4.168 4.350 -0.002 0.000 0.193 8 E C 2.070 178.813 176.600 0.239 0.000 0.989 8 E CA 1.399 57.896 56.400 0.161 0.000 0.800 8 E CB 0.140 29.951 29.700 0.186 0.000 0.746 8 E HN 0.182 nan 8.360 nan 0.000 0.452 9 V N 0.451 120.503 119.914 0.230 0.000 2.295 9 V HA -0.253 3.866 4.120 -0.002 0.000 0.246 9 V C 2.427 178.550 176.094 0.048 0.000 1.049 9 V CA 1.517 63.894 62.300 0.128 0.000 1.024 9 V CB -0.365 31.453 31.823 -0.008 0.000 0.648 9 V HN 0.214 nan 8.190 nan 0.000 0.447 10 V N 0.645 120.586 119.914 0.045 0.000 2.343 10 V HA -0.248 3.871 4.120 -0.002 0.000 0.247 10 V C 2.347 178.511 176.094 0.116 0.000 1.051 10 V CA 2.135 64.469 62.300 0.058 0.000 1.036 10 V CB -0.889 30.980 31.823 0.077 0.000 0.654 10 V HN 0.564 nan 8.190 nan 0.000 0.451 11 N N 0.303 119.060 118.700 0.095 0.000 2.166 11 N HA -0.178 4.561 4.740 -0.002 0.000 0.186 11 N C 1.849 177.375 175.510 0.026 0.000 1.019 11 N CA 1.390 54.491 53.050 0.085 0.000 0.856 11 N CB -0.355 38.157 38.487 0.042 0.000 0.993 11 N HN 0.378 nan 8.380 nan 0.000 0.426 12 K N 1.465 121.833 120.400 -0.054 0.000 2.057 12 K HA 0.052 4.371 4.320 -0.002 0.000 0.207 12 K C 2.006 178.443 176.600 -0.271 0.000 1.049 12 K CA 0.811 56.960 56.287 -0.229 0.000 0.931 12 K CB -0.551 31.665 32.500 -0.474 0.000 0.714 12 K HN 0.122 nan 8.250 nan 0.000 0.440 13 L N 0.125 121.221 121.223 -0.212 0.000 2.012 13 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 13 L C 2.565 179.311 176.870 -0.206 0.000 1.073 13 L CA 1.537 56.262 54.840 -0.192 0.000 0.748 13 L CB -0.656 41.300 42.059 -0.172 0.000 0.891 13 L HN 0.391 nan 8.230 nan 0.000 0.431 14 H N -0.569 118.471 119.070 -0.050 0.000 2.353 14 H HA -0.196 4.359 4.556 -0.002 0.000 0.300 14 H C 2.163 177.481 175.328 -0.017 0.000 1.090 14 H CA 1.719 57.753 56.048 -0.024 0.000 1.327 14 H CB 0.000 29.751 29.762 -0.019 0.000 1.383 14 H HN 0.451 nan 8.280 nan 0.000 0.508 15 E N 0.900 121.138 120.200 0.063 0.000 2.058 15 E HA -0.153 4.196 4.350 -0.002 0.000 0.194 15 E C 2.265 178.874 176.600 0.015 0.000 0.997 15 E CA 1.102 57.515 56.400 0.022 0.000 0.801 15 E CB -0.044 29.640 29.700 -0.026 0.000 0.746 15 E HN 0.381 nan 8.360 nan 0.000 0.450 16 I N 0.820 121.372 120.570 -0.030 0.000 2.202 16 I HA -0.252 3.917 4.170 -0.002 0.000 0.242 16 I C 2.774 178.954 176.117 0.105 0.000 1.091 16 I CA 1.201 62.505 61.300 0.008 0.000 1.368 16 I CB -0.312 37.635 38.000 -0.088 0.000 1.058 16 I HN 0.092 nan 8.210 nan 0.000 0.410 17 K N 1.102 121.545 120.400 0.071 0.000 2.103 17 K HA -0.209 4.110 4.320 -0.002 0.000 0.207 17 K C 1.720 178.468 176.600 0.247 0.000 1.048 17 K CA 1.705 58.060 56.287 0.113 0.000 0.930 17 K CB -0.045 32.461 32.500 0.011 0.000 0.716 17 K HN 0.264 nan 8.250 nan 0.000 0.444 18 N N 1.022 119.818 118.700 0.160 0.000 2.520 18 N HA -0.087 4.652 4.740 -0.002 0.000 0.185 18 N C 0.860 176.437 175.510 0.110 0.000 1.068 18 N CA 0.837 53.968 53.050 0.136 0.000 0.911 18 N CB 0.112 38.659 38.487 0.100 0.000 0.961 18 N HN 0.289 nan 8.380 nan 0.000 0.446 19 K N 0.340 120.814 120.400 0.123 0.000 2.432 19 K HA 0.076 4.395 4.320 -0.002 0.000 0.196 19 K C 1.200 177.857 176.600 0.096 0.000 1.038 19 K CA 0.411 56.761 56.287 0.105 0.000 0.986 19 K CB 0.058 32.628 32.500 0.116 0.000 0.782 19 K HN 0.179 nan 8.250 nan 0.000 0.485 20 G N 1.242 110.090 108.800 0.080 0.000 2.539 20 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.256 20 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.256 20 G C -0.683 174.207 174.900 -0.017 0.000 1.233 20 G CA -0.341 44.673 45.100 -0.144 0.000 0.936 20 G HN 0.253 nan 8.290 nan 0.000 0.571 21 Y N 0.547 120.819 120.300 -0.047 0.000 2.436 21 Y HA 0.510 5.059 4.550 -0.002 0.000 0.336 21 Y C 1.195 177.156 175.900 0.103 0.000 1.049 21 Y CA -0.133 57.998 58.100 0.053 0.000 1.294 21 Y CB 0.552 39.001 38.460 -0.018 0.000 1.179 21 Y HN 0.452 nan 8.280 nan 0.000 0.520 22 L N 3.210 124.601 121.223 0.280 0.000 2.309 22 L HA 0.440 4.779 4.340 -0.002 0.000 0.282 22 L C 0.187 177.240 176.870 0.306 0.000 1.036 22 L CA -0.552 54.452 54.840 0.272 0.000 0.806 22 L CB 1.465 43.708 42.059 0.307 0.000 1.220 22 L HN 0.559 nan 8.230 nan 0.000 0.429 23 S N 0.924 116.761 115.700 0.228 0.000 2.669 23 S HA 0.399 4.868 4.470 -0.002 0.000 0.270 23 S C -0.177 174.562 174.600 0.232 0.000 1.225 23 S CA -0.689 57.639 58.200 0.213 0.000 0.991 23 S CB 1.833 65.113 63.200 0.133 0.000 0.987 23 S HN 0.287 nan 8.310 nan 0.000 0.552 24 V N 3.791 123.838 119.914 0.222 0.000 2.427 24 V HA 0.211 4.330 4.120 -0.002 0.000 0.268 24 V C -2.103 174.057 176.094 0.111 0.000 1.046 24 V CA -1.477 60.928 62.300 0.175 0.000 0.970 24 V CB 0.022 31.952 31.823 0.178 0.000 1.001 24 V HN 0.661 nan 8.190 nan 0.000 0.476 25 P HA 0.144 nan 4.420 nan 0.000 0.268 25 P C 1.012 178.349 177.300 0.062 0.000 1.204 25 P CA -0.085 63.059 63.100 0.072 0.000 0.768 25 P CB 0.565 32.304 31.700 0.066 0.000 0.842 26 T N -2.138 112.450 114.554 0.057 0.000 3.043 26 T HA -0.112 4.237 4.350 -0.002 0.000 0.263 26 T C 1.048 175.782 174.700 0.057 0.000 1.094 26 T CA 0.744 62.874 62.100 0.051 0.000 1.127 26 T CB -0.504 68.392 68.868 0.046 0.000 0.905 26 T HN 0.422 nan 8.240 nan 0.000 0.490 27 D N 0.495 120.931 120.400 0.060 0.000 2.363 27 D HA 0.037 4.676 4.640 -0.002 0.000 0.226 27 D C 0.701 177.052 176.300 0.085 0.000 1.020 27 D CA -0.052 53.988 54.000 0.067 0.000 0.892 27 D CB -0.433 40.401 40.800 0.057 0.000 0.900 27 D HN 0.405 nan 8.370 nan 0.000 0.531 28 M N 0.802 120.450 119.600 0.080 0.000 2.108 28 M HA 0.240 4.719 4.480 -0.002 0.000 0.354 28 M C -0.928 175.439 176.300 0.111 0.000 1.229 28 M CA -0.971 54.385 55.300 0.093 0.000 1.081 28 M CB 0.778 33.414 32.600 0.060 0.000 1.606 28 M HN -0.137 nan 8.290 nan 0.000 0.467 29 F N 5.767 125.733 119.950 0.027 0.000 2.538 29 F HA 0.307 4.833 4.527 -0.002 0.000 0.371 29 F C -0.395 175.423 175.800 0.030 0.000 1.087 29 F CA 0.504 58.520 58.000 0.027 0.000 1.250 29 F CB 0.387 39.400 39.000 0.022 0.000 1.110 29 F HN 0.514 nan 8.300 nan 0.000 0.570 30 R N 3.768 123.736 120.500 -0.888 0.000 2.628 30 R HA 0.383 4.722 4.340 -0.002 0.000 0.288 30 R C -0.124 175.757 176.300 -0.699 0.000 0.980 30 R CA -0.662 55.112 56.100 -0.543 0.000 0.891 30 R CB 2.028 32.162 30.300 -0.276 0.000 1.188 30 R HN 0.795 nan 8.270 nan 0.000 0.450 31 T N -2.632 111.744 114.554 -0.297 0.000 2.946 31 T HA 0.174 4.522 4.350 -0.002 0.000 0.295 31 T C 0.725 175.390 174.700 -0.058 0.000 1.143 31 T CA -0.521 61.503 62.100 -0.127 0.000 0.944 31 T CB 0.510 69.403 68.868 0.042 0.000 1.800 31 T HN 0.329 nan 8.240 nan 0.000 0.590 32 D N 0.615 121.022 120.400 0.012 0.000 2.347 32 D HA 0.150 4.789 4.640 -0.002 0.000 0.215 32 D C -0.121 176.194 176.300 0.026 0.000 0.976 32 D CA 0.856 54.869 54.000 0.022 0.000 0.884 32 D CB 0.143 40.972 40.800 0.047 0.000 0.915 32 D HN 0.473 nan 8.370 nan 0.000 0.526 33 D N -2.712 117.709 120.400 0.035 0.000 2.570 33 D HA 0.452 5.091 4.640 -0.002 0.000 0.244 33 D C 0.645 176.968 176.300 0.038 0.000 1.178 33 D CA 0.039 54.061 54.000 0.036 0.000 0.881 33 D CB 1.697 42.523 40.800 0.043 0.000 1.453 33 D HN 0.019 nan 8.370 nan 0.000 0.447 34 G N 0.152 108.968 108.800 0.028 0.000 2.157 34 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.239 34 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.239 34 G C 1.153 176.046 174.900 -0.011 0.000 0.982 34 G CA 0.412 45.524 45.100 0.021 0.000 0.650 34 G HN 0.640 nan 8.290 nan 0.000 0.527 35 V N 0.502 120.403 119.914 -0.022 0.000 2.407 35 V HA -0.173 3.945 4.120 -0.002 0.000 0.248 35 V C 2.773 178.749 176.094 -0.197 0.000 1.055 35 V CA 2.991 65.244 62.300 -0.077 0.000 1.049 35 V CB -0.222 31.583 31.823 -0.031 0.000 0.662 35 V HN 0.488 nan 8.190 nan 0.000 0.455 36 V N 0.904 120.703 119.914 -0.191 0.000 2.295 36 V HA -0.162 3.957 4.120 -0.002 0.000 0.246 36 V C 2.743 178.796 176.094 -0.069 0.000 1.049 36 V CA 2.224 64.388 62.300 -0.227 0.000 1.024 36 V CB -1.624 30.162 31.823 -0.062 0.000 0.648 36 V HN 0.627 nan 8.190 nan 0.000 0.447 37 G N -1.279 107.488 108.800 -0.055 0.000 2.422 37 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.218 37 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.218 37 G C 1.509 176.370 174.900 -0.066 0.000 1.146 37 G CA 0.699 45.762 45.100 -0.062 0.000 0.769 37 G HN 0.553 nan 8.290 nan 0.000 0.547 38 Q N -0.291 119.477 119.800 -0.053 0.000 2.084 38 Q HA 0.002 4.341 4.340 -0.002 0.000 0.202 38 Q C 2.586 178.563 176.000 -0.038 0.000 0.978 38 Q CA 1.017 56.800 55.803 -0.033 0.000 0.844 38 Q CB -0.176 28.551 28.738 -0.018 0.000 0.898 38 Q HN 0.524 nan 8.270 nan 0.000 0.426 39 I N 0.251 120.782 120.570 -0.066 0.000 2.252 39 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 39 I C 2.241 178.328 176.117 -0.051 0.000 1.102 39 I CA 0.486 61.767 61.300 -0.032 0.000 1.385 39 I CB -0.164 37.800 38.000 -0.061 0.000 1.064 39 I HN 0.211 nan 8.210 nan 0.000 0.414 40 L N 1.059 122.208 121.223 -0.124 0.000 2.012 40 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 40 L C 2.349 179.155 176.870 -0.107 0.000 1.073 40 L CA 1.954 56.614 54.840 -0.301 0.000 0.748 40 L CB -0.577 41.272 42.059 -0.350 0.000 0.891 40 L HN 0.196 nan 8.230 nan 0.000 0.431 41 E N -0.823 119.324 120.200 -0.087 0.000 2.077 41 E HA -0.237 4.112 4.350 -0.002 0.000 0.193 41 E C 2.307 178.942 176.600 0.058 0.000 0.989 41 E CA 1.317 57.699 56.400 -0.030 0.000 0.800 41 E CB -0.165 29.512 29.700 -0.038 0.000 0.746 41 E HN 0.458 nan 8.360 nan 0.000 0.452 42 R N 0.457 120.979 120.500 0.036 0.000 2.091 42 R HA -0.134 4.205 4.340 -0.002 0.000 0.238 42 R C 2.409 178.749 176.300 0.066 0.000 1.136 42 R CA 1.119 57.252 56.100 0.054 0.000 0.959 42 R CB -0.061 30.264 30.300 0.042 0.000 0.856 42 R HN 0.164 nan 8.270 nan 0.000 0.437 43 Q N -0.550 119.277 119.800 0.045 0.000 2.167 43 Q HA -0.091 4.248 4.340 -0.002 0.000 0.202 43 Q C 1.715 177.732 176.000 0.029 0.000 0.970 43 Q CA 1.223 57.035 55.803 0.015 0.000 0.855 43 Q CB -0.020 28.677 28.738 -0.068 0.000 0.911 43 Q HN 0.311 nan 8.270 nan 0.000 0.438 44 F N 0.037 119.959 119.950 -0.047 0.000 2.661 44 F HA 0.107 4.632 4.527 -0.002 0.000 0.298 44 F C 1.473 177.390 175.800 0.195 0.000 1.137 44 F CA 0.945 58.980 58.000 0.058 0.000 1.454 44 F CB 0.061 39.009 39.000 -0.088 0.000 1.103 44 F HN 0.218 nan 8.300 nan 0.000 0.577 45 G N 0.907 109.849 108.800 0.237 0.000 2.182 45 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.248 45 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.248 45 G C -0.115 174.901 174.900 0.194 0.000 1.042 45 G CA 0.188 45.393 45.100 0.176 0.000 0.775 45 G HN 0.586 nan 8.290 nan 0.000 0.501 46 V N -4.147 115.882 119.914 0.193 0.000 3.074 46 V HA 0.903 5.022 4.120 -0.002 0.000 0.314 46 V C 0.394 176.543 176.094 0.091 0.000 1.117 46 V CA -0.857 61.541 62.300 0.163 0.000 1.014 46 V CB 2.022 33.960 31.823 0.191 0.000 1.057 46 V HN 0.055 nan 8.190 nan 0.000 0.438 47 Q N 0.796 120.640 119.800 0.073 0.000 2.179 47 Q HA 0.356 4.695 4.340 -0.002 0.000 0.213 47 Q C 0.089 176.109 176.000 0.034 0.000 0.833 47 Q CA -0.039 55.793 55.803 0.049 0.000 0.990 47 Q CB 0.500 29.266 28.738 0.046 0.000 1.132 47 Q HN 0.935 nan 8.270 nan 0.000 0.493 48 E N -0.454 119.761 120.200 0.026 0.000 2.446 48 E HA 0.187 4.536 4.350 -0.002 0.000 0.276 48 E C -0.557 176.027 176.600 -0.026 0.000 0.969 48 E CA -0.753 55.651 56.400 0.008 0.000 0.800 48 E CB 0.151 29.860 29.700 0.016 0.000 1.341 48 E HN 0.017 nan 8.360 nan 0.000 0.460 49 N N 0.521 119.200 118.700 -0.034 0.000 2.410 49 N HA 0.025 4.764 4.740 -0.002 0.000 0.231 49 N C -1.058 174.398 175.510 -0.090 0.000 1.172 49 N CA -0.194 52.813 53.050 -0.071 0.000 0.849 49 N CB -0.897 37.566 38.487 -0.041 0.000 1.116 49 N HN 0.553 nan 8.380 nan 0.000 0.485 50 N N -0.482 118.167 118.700 -0.085 0.000 2.710 50 N HA 0.542 5.281 4.740 -0.002 0.000 0.257 50 N C -1.232 174.229 175.510 -0.081 0.000 1.327 50 N CA -1.091 51.911 53.050 -0.080 0.000 0.861 50 N CB 1.575 40.049 38.487 -0.022 0.000 1.532 50 N HN 0.126 nan 8.380 nan 0.000 0.499 51 I N -3.290 117.223 120.570 -0.095 0.000 2.894 51 I HA 0.663 4.832 4.170 -0.002 0.000 0.302 51 I C -1.274 174.874 176.117 0.051 0.000 1.188 51 I CA -0.756 60.490 61.300 -0.090 0.000 1.014 51 I CB 2.568 40.246 38.000 -0.537 0.000 1.242 51 I HN 0.423 nan 8.210 nan 0.000 0.430 52 T N 5.447 120.109 114.554 0.179 0.000 2.767 52 T HA 0.624 4.973 4.350 -0.002 0.000 0.284 52 T C -0.478 174.372 174.700 0.250 0.000 0.973 52 T CA -0.285 61.942 62.100 0.213 0.000 0.996 52 T CB 1.079 70.056 68.868 0.182 0.000 0.927 52 T HN 0.289 nan 8.240 nan 0.000 0.456 53 L N 3.378 124.732 121.223 0.218 0.000 2.296 53 L HA 0.494 4.833 4.340 -0.002 0.000 0.286 53 L C 1.571 178.538 176.870 0.161 0.000 1.023 53 L CA 0.162 55.098 54.840 0.160 0.000 0.812 53 L CB 0.918 42.967 42.059 -0.018 0.000 1.223 53 L HN 0.840 nan 8.230 nan 0.000 0.421 54 G N 2.392 111.271 108.800 0.132 0.000 3.982 54 G HA2 -0.443 3.516 3.960 -0.002 0.000 0.261 54 G HA3 -0.443 3.516 3.960 -0.002 0.000 0.261 54 G C 0.841 175.799 174.900 0.097 0.000 0.858 54 G CA 1.459 46.619 45.100 0.099 0.000 0.716 54 G HN 0.736 nan 8.290 nan 0.000 1.446 55 D N -0.158 120.295 120.400 0.087 0.000 2.349 55 D HA 0.210 4.849 4.640 -0.002 0.000 0.215 55 D C 2.565 178.929 176.300 0.107 0.000 1.016 55 D CA 0.026 54.075 54.000 0.082 0.000 0.870 55 D CB 0.067 40.904 40.800 0.063 0.000 0.917 55 D HN 0.296 nan 8.370 nan 0.000 0.524 56 L N -0.817 120.498 121.223 0.153 0.000 2.418 56 L HA 0.262 4.601 4.340 -0.002 0.000 0.218 56 L C 1.374 178.414 176.870 0.283 0.000 1.125 56 L CA 0.241 55.224 54.840 0.237 0.000 0.835 56 L CB -0.472 41.774 42.059 0.312 0.000 0.953 56 L HN 0.138 nan 8.230 nan 0.000 0.454 57 G N 0.623 109.569 108.800 0.243 0.000 2.548 57 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.208 57 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.208 57 G C -0.612 174.429 174.900 0.236 0.000 1.308 57 G CA -0.497 44.699 45.100 0.159 0.000 0.924 57 G HN 0.169 nan 8.290 nan 0.000 0.540 58 E N -0.288 119.957 120.200 0.075 0.000 2.200 58 E HA 0.599 4.948 4.350 -0.002 0.000 0.283 58 E C -0.926 175.656 176.600 -0.030 0.000 1.015 58 E CA -0.566 55.891 56.400 0.095 0.000 0.819 58 E CB 0.407 30.126 29.700 0.032 0.000 1.081 58 E HN 0.331 nan 8.360 nan 0.000 0.397 59 F N 2.618 122.531 119.950 -0.062 0.000 2.495 59 F HA 0.276 4.802 4.527 -0.002 0.000 0.327 59 F C 0.557 176.280 175.800 -0.128 0.000 1.103 59 F CA -0.943 57.000 58.000 -0.095 0.000 0.949 59 F CB 1.658 40.575 39.000 -0.137 0.000 1.142 59 F HN 0.355 nan 8.300 nan 0.000 0.457 60 E N 2.592 122.802 120.200 0.017 0.000 2.366 60 E HA 0.245 4.594 4.350 -0.002 0.000 0.266 60 E C -1.159 175.383 176.600 -0.097 0.000 1.051 60 E CA -0.606 55.770 56.400 -0.039 0.000 0.884 60 E CB 1.604 31.286 29.700 -0.030 0.000 1.006 60 E HN 0.284 nan 8.360 nan 0.000 0.417 61 L N 3.508 124.622 121.223 -0.182 0.000 2.294 61 L HA 0.313 4.652 4.340 -0.002 0.000 0.283 61 L C -1.048 175.678 176.870 -0.241 0.000 1.015 61 L CA -0.056 54.596 54.840 -0.313 0.000 0.831 61 L CB 0.579 42.336 42.059 -0.504 0.000 1.217 61 L HN 0.333 nan 8.230 nan 0.000 0.420 62 K N 3.508 123.777 120.400 -0.219 0.000 2.422 62 K HA 0.816 5.135 4.320 -0.002 0.000 0.251 62 K C -0.615 175.870 176.600 -0.193 0.000 0.933 62 K CA -0.907 55.278 56.287 -0.170 0.000 0.798 62 K CB 2.279 34.699 32.500 -0.135 0.000 1.238 62 K HN 0.732 nan 8.250 nan 0.000 0.428 63 G N 2.286 111.002 108.800 -0.140 0.000 2.495 63 G HA2 0.723 4.682 3.960 -0.002 0.000 0.318 63 G HA3 0.723 4.682 3.960 -0.002 0.000 0.318 63 G C -0.726 174.115 174.900 -0.099 0.000 1.257 63 G CA -0.602 44.447 45.100 -0.084 0.000 0.962 63 G HN 0.348 nan 8.290 nan 0.000 0.483 64 M N 0.936 120.450 119.600 -0.144 0.000 2.531 64 M HA 0.426 4.905 4.480 -0.002 0.000 0.286 64 M C -0.317 176.024 176.300 0.069 0.000 1.232 64 M CA -0.860 54.392 55.300 -0.080 0.000 0.877 64 M CB 3.155 35.644 32.600 -0.186 0.000 1.726 64 M HN 0.401 nan 8.290 nan 0.000 0.463 65 R N 1.334 121.913 120.500 0.132 0.000 2.537 65 R HA 0.169 4.508 4.340 -0.002 0.000 0.280 65 R C -0.198 176.252 176.300 0.250 0.000 1.058 65 R CA -0.062 56.139 56.100 0.169 0.000 1.057 65 R CB 0.248 30.626 30.300 0.131 0.000 0.973 65 R HN 0.599 nan 8.270 nan 0.000 0.438 66 N N 1.782 120.618 118.700 0.225 0.000 2.470 66 N HA 0.063 4.802 4.740 -0.002 0.000 0.268 66 N C -0.769 174.782 175.510 0.068 0.000 1.136 66 N CA -0.119 53.025 53.050 0.157 0.000 0.961 66 N CB 0.591 39.124 38.487 0.078 0.000 1.067 66 N HN 0.268 nan 8.380 nan 0.000 0.468 67 R N 2.586 123.107 120.500 0.035 0.000 2.725 67 R HA 0.204 4.543 4.340 -0.002 0.000 0.277 67 R C 0.299 176.589 176.300 -0.016 0.000 0.987 67 R CA -0.807 55.302 56.100 0.015 0.000 0.901 67 R CB 1.697 32.015 30.300 0.030 0.000 1.207 67 R HN 0.509 nan 8.270 nan 0.000 0.463 68 K N 0.918 121.308 120.400 -0.016 0.000 2.076 68 K HA 0.074 4.393 4.320 -0.002 0.000 0.204 68 K C 0.975 177.563 176.600 -0.020 0.000 1.051 68 K CA 0.922 57.195 56.287 -0.024 0.000 0.949 68 K CB 0.178 32.667 32.500 -0.019 0.000 0.726 68 K HN 0.588 nan 8.250 nan 0.000 0.443 69 A N 2.722 125.535 122.820 -0.011 0.000 2.386 69 A HA 0.045 4.363 4.320 -0.002 0.000 0.246 69 A C -0.133 177.446 177.584 -0.008 0.000 1.089 69 A CA -0.288 51.744 52.037 -0.010 0.000 0.790 69 A CB 0.026 19.022 19.000 -0.006 0.000 1.042 69 A HN 0.300 nan 8.150 nan 0.000 0.497 70 K N 0.247 120.641 120.400 -0.010 0.000 2.485 70 K HA 0.315 4.634 4.320 -0.002 0.000 0.277 70 K C -0.265 176.334 176.600 -0.002 0.000 0.990 70 K CA 0.674 56.955 56.287 -0.009 0.000 0.994 70 K CB 0.127 32.618 32.500 -0.015 0.000 0.906 70 K HN 0.782 nan 8.250 nan 0.000 0.488 71 S N 1.578 117.282 115.700 0.006 0.000 2.607 71 S HA 0.473 4.941 4.470 -0.002 0.000 0.273 71 S C -1.279 173.325 174.600 0.007 0.000 1.148 71 S CA -1.249 56.960 58.200 0.014 0.000 0.833 71 S CB 1.440 64.672 63.200 0.053 0.000 1.130 71 S HN 0.714 nan 8.310 nan 0.000 0.470 72 N N 0.371 119.065 118.700 -0.010 0.000 2.258 72 N HA 0.498 5.237 4.740 -0.002 0.000 0.299 72 N C -1.649 173.844 175.510 -0.028 0.000 1.047 72 N CA -0.552 52.481 53.050 -0.029 0.000 0.814 72 N CB 2.020 40.466 38.487 -0.068 0.000 1.413 72 N HN 0.652 nan 8.380 nan 0.000 0.478 73 L N 1.364 122.574 121.223 -0.021 0.000 2.305 73 L HA 0.373 4.712 4.340 -0.002 0.000 0.281 73 L C -0.004 176.840 176.870 -0.044 0.000 1.085 73 L CA 0.168 54.993 54.840 -0.025 0.000 0.813 73 L CB 0.751 42.811 42.059 0.001 0.000 1.157 73 L HN 0.452 nan 8.230 nan 0.000 0.436 74 T N 6.634 121.164 114.554 -0.039 0.000 2.780 74 T HA 0.297 4.646 4.350 -0.002 0.000 0.294 74 T C 1.376 176.072 174.700 -0.006 0.000 0.949 74 T CA -0.206 61.875 62.100 -0.031 0.000 1.074 74 T CB 0.691 69.567 68.868 0.014 0.000 0.910 74 T HN 0.566 nan 8.240 nan 0.000 0.501 75 L N 2.434 123.626 121.223 -0.052 0.000 2.253 75 L HA 0.348 4.687 4.340 -0.002 0.000 0.205 75 L C 0.223 177.158 176.870 0.109 0.000 1.078 75 L CA 0.359 55.191 54.840 -0.012 0.000 0.805 75 L CB 0.101 42.105 42.059 -0.092 0.000 0.963 75 L HN 0.640 nan 8.230 nan 0.000 0.459 76 F N -2.388 117.593 119.950 0.050 0.000 2.668 76 F HA 0.485 5.011 4.527 -0.002 0.000 0.309 76 F C -0.813 175.049 175.800 0.104 0.000 1.117 76 F CA -1.740 56.305 58.000 0.075 0.000 0.951 76 F CB 0.893 39.936 39.000 0.071 0.000 1.323 76 F HN -0.129 nan 8.300 nan 0.000 0.451 77 H N 2.208 121.492 119.070 0.356 0.000 2.974 77 H HA 0.481 5.036 4.556 -0.002 0.000 0.285 77 H C -1.539 173.838 175.328 0.082 0.000 1.227 77 H CA -0.603 55.501 56.048 0.093 0.000 1.569 77 H CB 0.709 30.465 29.762 -0.009 0.000 1.648 77 H HN 0.901 nan 8.280 nan 0.000 0.521 78 K N 2.877 123.436 120.400 0.265 0.000 2.658 78 K HA 0.337 4.656 4.320 -0.002 0.000 0.293 78 K C -1.548 175.187 176.600 0.226 0.000 1.026 78 K CA -1.225 55.114 56.287 0.085 0.000 0.871 78 K CB 1.875 34.344 32.500 -0.052 0.000 1.524 78 K HN 0.175 nan 8.250 nan 0.000 0.400 79 K N 1.119 121.556 120.400 0.062 0.000 2.126 79 K HA 0.330 4.649 4.320 -0.002 0.000 0.257 79 K C -2.221 174.158 176.600 -0.367 0.000 1.007 79 K CA -1.888 54.394 56.287 -0.008 0.000 0.928 79 K CB 0.572 33.018 32.500 -0.090 0.000 1.013 79 K HN 0.455 nan 8.250 nan 0.000 0.473 80 P HA -0.062 nan 4.420 nan 0.000 0.270 80 P C 0.490 177.426 177.300 -0.608 0.000 1.223 80 P CA -0.073 62.202 63.100 -1.374 0.000 0.785 80 P CB 0.669 31.469 31.700 -1.500 0.000 0.923 81 V N -1.971 117.670 119.914 -0.456 0.000 3.590 81 V HA 0.545 4.664 4.120 -0.002 0.000 0.265 81 V C 0.592 176.581 176.094 -0.176 0.000 1.239 81 V CA 0.736 62.891 62.300 -0.242 0.000 1.117 81 V CB -0.586 31.142 31.823 -0.159 0.000 0.818 81 V HN 0.683 nan 8.190 nan 0.000 0.451 82 A N -1.146 121.559 122.820 -0.192 0.000 2.587 82 A HA 0.861 5.180 4.320 -0.002 0.000 0.293 82 A C 0.288 177.821 177.584 -0.086 0.000 1.087 82 A CA 0.074 52.058 52.037 -0.088 0.000 0.692 82 A CB 0.943 19.939 19.000 -0.007 0.000 1.291 82 A HN 1.909 nan 8.150 nan 0.000 0.407 83 G N 0.135 108.930 108.800 -0.008 0.000 2.584 83 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.229 83 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.229 83 G C -0.499 174.343 174.900 -0.096 0.000 1.320 83 G CA -0.203 44.890 45.100 -0.012 0.000 0.891 83 G HN 1.069 nan 8.290 nan 0.000 0.573 84 Q N 1.319 121.041 119.800 -0.129 0.000 2.337 84 Q HA 0.375 4.714 4.340 -0.002 0.000 0.270 84 Q C 1.278 177.218 176.000 -0.099 0.000 1.002 84 Q CA 0.816 56.572 55.803 -0.079 0.000 0.888 84 Q CB 0.646 29.359 28.738 -0.041 0.000 1.222 84 Q HN 1.046 nan 8.270 nan 0.000 0.400 85 T N -2.449 112.073 114.554 -0.053 0.000 2.788 85 T HA 0.177 4.526 4.350 -0.002 0.000 0.287 85 T C 1.504 176.219 174.700 0.024 0.000 1.007 85 T CA -0.745 61.326 62.100 -0.049 0.000 1.005 85 T CB 0.516 69.371 68.868 -0.022 0.000 1.012 85 T HN 0.284 nan 8.240 nan 0.000 0.530 86 V N 1.138 121.082 119.914 0.051 0.000 2.407 86 V HA -0.123 3.995 4.120 -0.002 0.000 0.248 86 V C 2.565 178.764 176.094 0.175 0.000 1.055 86 V CA 1.487 63.870 62.300 0.140 0.000 1.049 86 V CB -0.940 30.966 31.823 0.139 0.000 0.662 86 V HN 0.773 nan 8.190 nan 0.000 0.455 87 I N -0.294 120.357 120.570 0.135 0.000 2.315 87 I HA -0.248 3.921 4.170 -0.002 0.000 0.248 87 I C 2.544 178.795 176.117 0.224 0.000 1.117 87 I CA 1.467 62.886 61.300 0.198 0.000 1.404 87 I CB -0.548 37.527 38.000 0.125 0.000 1.071 87 I HN 0.369 nan 8.210 nan 0.000 0.419 88 Q N 0.695 120.575 119.800 0.133 0.000 2.224 88 Q HA -0.082 4.257 4.340 -0.002 0.000 0.203 88 Q C 2.244 178.319 176.000 0.124 0.000 0.970 88 Q CA 1.208 57.067 55.803 0.092 0.000 0.865 88 Q CB 0.038 28.802 28.738 0.044 0.000 0.922 88 Q HN 0.520 nan 8.270 nan 0.000 0.445 89 I N -0.500 120.191 120.570 0.201 0.000 2.286 89 I HA -0.208 3.961 4.170 -0.002 0.000 0.245 89 I C 1.933 178.266 176.117 0.360 0.000 1.104 89 I CA 0.755 62.248 61.300 0.322 0.000 1.397 89 I CB -0.152 38.025 38.000 0.294 0.000 1.072 89 I HN 0.188 nan 8.210 nan 0.000 0.417 90 F N 2.333 122.383 119.950 0.168 0.000 2.146 90 F HA -0.200 4.325 4.527 -0.002 0.000 0.298 90 F C 2.272 178.131 175.800 0.099 0.000 1.096 90 F CA 1.614 59.704 58.000 0.149 0.000 1.275 90 F CB -0.498 38.572 39.000 0.117 0.000 1.008 90 F HN 0.045 nan 8.300 nan 0.000 0.480 91 N N 0.671 119.309 118.700 -0.103 0.000 2.104 91 N HA -0.205 4.534 4.740 -0.002 0.000 0.190 91 N C 2.068 177.416 175.510 -0.269 0.000 1.024 91 N CA 1.578 54.479 53.050 -0.247 0.000 0.853 91 N CB -0.557 37.896 38.487 -0.056 0.000 1.008 91 N HN 0.413 nan 8.380 nan 0.000 0.424 92 R N -0.580 119.783 120.500 -0.228 0.000 2.066 92 R HA 0.086 4.424 4.340 -0.002 0.000 0.224 92 R C 1.176 177.157 176.300 -0.532 0.000 1.122 92 R CA 0.929 56.768 56.100 -0.435 0.000 0.974 92 R CB -0.059 29.875 30.300 -0.610 0.000 0.871 92 R HN 0.121 nan 8.270 nan 0.000 0.435 93 F N 0.096 119.988 119.950 -0.096 0.000 2.721 93 F HA 0.354 4.880 4.527 -0.002 0.000 0.301 93 F C 1.258 177.058 175.800 0.000 0.000 1.096 93 F CA -0.134 57.839 58.000 -0.046 0.000 1.308 93 F CB 0.491 39.495 39.000 0.006 0.000 1.086 93 F HN 0.064 nan 8.300 nan 0.000 0.587 94 G N -0.119 108.700 108.800 0.031 0.000 2.606 94 G HA2 0.286 4.244 3.960 -0.002 0.000 0.252 94 G HA3 0.286 4.244 3.960 -0.002 0.000 0.252 94 G C -1.304 173.615 174.900 0.032 0.000 1.206 94 G CA -0.110 44.985 45.100 -0.008 0.000 0.861 94 G HN 0.258 nan 8.290 nan 0.000 0.561 95 Y N -1.195 119.079 120.300 -0.044 0.000 2.570 95 Y HA 0.726 5.275 4.550 -0.002 0.000 0.345 95 Y C -0.709 175.174 175.900 -0.029 0.000 1.014 95 Y CA -1.739 56.339 58.100 -0.037 0.000 1.063 95 Y CB 1.329 39.788 38.460 -0.001 0.000 1.272 95 Y HN 0.409 nan 8.280 nan 0.000 0.477 96 V N 3.273 123.143 119.914 -0.073 0.000 2.547 96 V HA 0.620 4.739 4.120 -0.002 0.000 0.299 96 V C -0.576 175.486 176.094 -0.054 0.000 1.040 96 V CA -0.914 61.304 62.300 -0.136 0.000 0.913 96 V CB 1.259 33.048 31.823 -0.057 0.000 0.992 96 V HN 0.939 nan 8.190 nan 0.000 0.449 97 K N 3.912 124.252 120.400 -0.100 0.000 2.556 97 K HA 0.723 5.042 4.320 -0.002 0.000 0.274 97 K C -3.276 173.306 176.600 -0.030 0.000 0.966 97 K CA -1.668 54.608 56.287 -0.019 0.000 0.865 97 K CB 2.370 34.881 32.500 0.019 0.000 1.444 97 K HN 0.377 nan 8.250 nan 0.000 0.433 105 V N 1.499 121.413 119.914 0.001 0.000 2.264 105 V HA -0.050 4.069 4.120 -0.002 0.000 0.304 105 V C -0.905 175.188 176.094 -0.002 0.000 1.719 105 V CA -0.714 61.587 62.300 0.001 0.000 0.765 105 V CB 0.711 32.536 31.823 0.003 0.000 1.246 105 V HN 0.166 nan 8.190 nan 0.000 0.315 106 M N 3.075 122.673 119.600 -0.004 0.000 2.248 106 M HA 0.437 4.916 4.480 -0.002 0.000 0.337 106 M C -0.148 176.145 176.300 -0.012 0.000 1.121 106 M CA 0.581 55.874 55.300 -0.012 0.000 1.155 106 M CB 0.202 32.794 32.600 -0.013 0.000 1.514 106 M HN 0.628 nan 8.290 nan 0.000 0.452 107 K N 1.830 122.210 120.400 -0.033 0.000 2.468 107 K HA 0.457 4.776 4.320 -0.002 0.000 0.252 107 K C -0.958 175.593 176.600 -0.082 0.000 0.932 107 K CA -0.781 55.486 56.287 -0.032 0.000 0.794 107 K CB 3.200 35.675 32.500 -0.042 0.000 1.241 107 K HN 0.509 nan 8.250 nan 0.000 0.428 108 K N 2.382 122.777 120.400 -0.008 0.000 2.203 108 K HA 0.375 4.694 4.320 -0.002 0.000 0.251 108 K C -1.328 175.342 176.600 0.117 0.000 0.944 108 K CA -0.632 55.633 56.287 -0.038 0.000 0.829 108 K CB 1.512 34.015 32.500 0.006 0.000 1.125 108 K HN 0.510 nan 8.250 nan 0.000 0.430 109 K N 3.882 124.265 120.400 -0.028 0.000 2.525 109 K HA 0.358 4.677 4.320 -0.002 0.000 0.254 109 K C -2.122 174.688 176.600 0.350 0.000 0.934 109 K CA -0.799 55.569 56.287 0.135 0.000 0.802 109 K CB 1.316 33.640 32.500 -0.293 0.000 1.295 109 K HN 0.413 nan 8.250 nan 0.000 0.433 110 L N 4.958 126.556 121.223 0.625 0.000 2.485 110 L HA 0.499 4.837 4.340 -0.002 0.000 0.260 110 L C -2.094 175.157 176.870 0.635 0.000 0.998 110 L CA -0.226 54.957 54.840 0.571 0.000 0.883 110 L CB 0.760 43.148 42.059 0.549 0.000 1.196 110 L HN 0.488 nan 8.230 nan 0.000 0.443 111 F N 2.923 122.989 119.950 0.195 0.000 2.366 111 F HA 0.714 5.240 4.527 -0.002 0.000 0.366 111 F C 0.470 176.329 175.800 0.098 0.000 1.096 111 F CA -0.584 57.488 58.000 0.119 0.000 1.060 111 F CB 1.745 40.804 39.000 0.099 0.000 1.282 111 F HN 0.376 nan 8.300 nan 0.000 0.450 112 T N 1.801 116.468 114.554 0.188 0.000 2.900 112 T HA 0.649 4.998 4.350 -0.002 0.000 0.303 112 T C -0.805 173.915 174.700 0.033 0.000 1.142 112 T CA -0.296 61.870 62.100 0.110 0.000 1.007 112 T CB 1.445 70.375 68.868 0.104 0.000 1.156 112 T HN 0.375 nan 8.240 nan 0.000 0.490 113 T N 3.933 118.494 114.554 0.010 0.000 2.829 113 T HA 0.718 5.067 4.350 -0.002 0.000 0.280 113 T C -0.695 173.982 174.700 -0.038 0.000 0.999 113 T CA -0.451 61.631 62.100 -0.029 0.000 0.983 113 T CB 0.528 69.379 68.868 -0.029 0.000 0.968 113 T HN 0.516 nan 8.240 nan 0.000 0.446 114 I N 2.734 123.265 120.570 -0.065 0.000 2.533 114 I HA 0.525 4.694 4.170 -0.002 0.000 0.290 114 I C -0.348 175.723 176.117 -0.077 0.000 1.056 114 I CA -0.928 60.332 61.300 -0.066 0.000 1.057 114 I CB 2.174 40.128 38.000 -0.075 0.000 1.240 114 I HN 0.322 nan 8.210 nan 0.000 0.423 115 K N 2.748 123.111 120.400 -0.060 0.000 2.444 115 K HA 0.695 5.013 4.320 -0.002 0.000 0.252 115 K C -0.184 176.387 176.600 -0.049 0.000 0.993 115 K CA -0.896 55.354 56.287 -0.061 0.000 0.847 115 K CB 2.338 34.805 32.500 -0.056 0.000 1.340 115 K HN 0.727 nan 8.250 nan 0.000 0.446 116 G N -0.963 107.808 108.800 -0.048 0.000 2.507 116 G HA2 0.427 4.386 3.960 -0.002 0.000 0.271 116 G HA3 0.427 4.386 3.960 -0.002 0.000 0.271 116 G C 0.719 175.590 174.900 -0.048 0.000 1.189 116 G CA 0.297 45.370 45.100 -0.044 0.000 0.859 116 G HN 0.748 nan 8.290 nan 0.000 0.542 117 G N -0.128 108.640 108.800 -0.054 0.000 2.217 117 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.246 117 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.246 117 G C 0.384 175.253 174.900 -0.051 0.000 0.990 117 G CA 0.617 45.686 45.100 -0.052 0.000 0.627 117 G HN 1.398 nan 8.290 nan 0.000 0.522 118 R N -1.137 119.332 120.500 -0.051 0.000 2.594 118 R HA 0.695 5.034 4.340 -0.002 0.000 0.265 118 R C -1.256 175.016 176.300 -0.048 0.000 1.070 118 R CA -1.234 54.837 56.100 -0.048 0.000 0.909 118 R CB 0.891 31.167 30.300 -0.040 0.000 1.243 118 R HN 0.079 nan 8.270 nan 0.000 0.455 119 L N 2.624 123.817 121.223 -0.050 0.000 2.395 119 L HA 0.312 4.651 4.340 -0.002 0.000 0.269 119 L C 0.471 177.320 176.870 -0.035 0.000 1.133 119 L CA -0.187 54.623 54.840 -0.050 0.000 0.812 119 L CB 0.687 42.706 42.059 -0.067 0.000 1.125 119 L HN 0.818 nan 8.230 nan 0.000 0.452 120 N N 1.486 120.170 118.700 -0.027 0.000 2.495 120 N HA 0.088 4.827 4.740 -0.002 0.000 0.294 120 N C 0.650 176.159 175.510 -0.002 0.000 1.276 120 N CA -0.322 52.718 53.050 -0.016 0.000 0.973 120 N CB -0.118 38.360 38.487 -0.015 0.000 1.143 120 N HN 0.538 nan 8.380 nan 0.000 0.589 121 N N -0.273 118.430 118.700 0.006 0.000 2.364 121 N HA -0.139 4.599 4.740 -0.002 0.000 0.183 121 N C 1.073 176.611 175.510 0.046 0.000 1.022 121 N CA 0.999 54.058 53.050 0.015 0.000 0.883 121 N CB -0.407 38.082 38.487 0.003 0.000 0.965 121 N HN 0.585 nan 8.380 nan 0.000 0.438 122 L N -0.681 120.580 121.223 0.064 0.000 2.591 122 L HA 0.260 4.599 4.340 -0.002 0.000 0.228 122 L C 1.352 178.364 176.870 0.237 0.000 1.133 122 L CA 0.366 55.288 54.840 0.136 0.000 0.880 122 L CB -0.382 41.737 42.059 0.101 0.000 1.033 122 L HN 0.341 nan 8.230 nan 0.000 0.450 123 G N 0.623 109.492 108.800 0.115 0.000 2.159 123 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.256 123 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.256 123 G C 0.224 175.098 174.900 -0.043 0.000 0.977 123 G CA -0.053 45.046 45.100 -0.001 0.000 0.652 123 G HN 0.249 nan 8.290 nan 0.000 0.531 124 L N 0.086 121.306 121.223 -0.004 0.000 2.399 124 L HA 0.798 5.137 4.340 -0.002 0.000 0.266 124 L C 0.723 177.577 176.870 -0.026 0.000 1.114 124 L CA 0.062 54.879 54.840 -0.039 0.000 0.804 124 L CB 1.796 43.789 42.059 -0.110 0.000 1.146 124 L HN 0.227 nan 8.230 nan 0.000 0.451 125 T N 1.732 116.291 114.554 0.008 0.000 2.769 125 T HA 0.583 4.931 4.350 -0.002 0.000 0.306 125 T C -1.392 173.340 174.700 0.054 0.000 1.400 125 T CA -0.562 61.540 62.100 0.003 0.000 1.007 125 T CB 1.072 69.922 68.868 -0.029 0.000 1.392 125 T HN 0.353 nan 8.240 nan 0.000 0.500 126 L N 2.804 124.041 121.223 0.024 0.000 2.330 126 L HA 0.697 5.036 4.340 -0.002 0.000 0.271 126 L C 0.080 176.970 176.870 0.033 0.000 1.013 126 L CA -1.037 53.840 54.840 0.063 0.000 0.816 126 L CB 1.810 43.877 42.059 0.014 0.000 1.287 126 L HN 0.589 nan 8.230 nan 0.000 0.435 127 N N 0.854 119.607 118.700 0.088 0.000 2.277 127 N HA 0.727 5.466 4.740 -0.002 0.000 0.286 127 N C -1.925 173.628 175.510 0.071 0.000 1.140 127 N CA -0.287 52.776 53.050 0.021 0.000 0.799 127 N CB 2.877 41.312 38.487 -0.087 0.000 1.596 127 N HN 0.737 nan 8.380 nan 0.000 0.473 128 A N 2.136 124.967 122.820 0.018 0.000 2.386 128 A HA 0.481 4.800 4.320 -0.002 0.000 0.311 128 A C 0.245 177.795 177.584 -0.057 0.000 1.068 128 A CA -0.525 51.513 52.037 0.001 0.000 0.743 128 A CB 1.645 20.653 19.000 0.014 0.000 1.258 128 A HN 0.775 nan 8.150 nan 0.000 0.429 129 K N -0.195 120.110 120.400 -0.159 0.000 2.244 129 K HA 0.128 4.447 4.320 -0.002 0.000 0.200 129 K C -0.231 176.258 176.600 -0.185 0.000 1.052 129 K CA 0.924 57.092 56.287 -0.197 0.000 0.980 129 K CB 0.109 32.453 32.500 -0.259 0.000 0.838 129 K HN 0.940 nan 8.250 nan 0.000 0.481 130 H N -2.688 116.406 119.070 0.040 0.000 2.834 130 H HA 0.477 5.032 4.556 -0.002 0.000 0.369 130 H C 0.494 175.846 175.328 0.039 0.000 1.174 130 H CA -0.473 55.594 56.048 0.031 0.000 1.165 130 H CB 1.311 31.089 29.762 0.026 0.000 1.820 130 H HN -0.080 nan 8.280 nan 0.000 0.558 131 A N 0.756 123.676 122.820 0.168 0.000 1.986 131 A HA -0.243 4.076 4.320 -0.002 0.000 0.220 131 A C 2.207 179.874 177.584 0.138 0.000 1.171 131 A CA 2.269 54.370 52.037 0.105 0.000 0.640 131 A CB -1.083 17.957 19.000 0.067 0.000 0.811 131 A HN 0.658 nan 8.150 nan 0.000 0.451 132 S N -1.309 114.516 115.700 0.208 0.000 2.507 132 S HA -0.023 4.446 4.470 -0.002 0.000 0.235 132 S C 0.564 175.295 174.600 0.218 0.000 0.988 132 S CA 0.822 59.139 58.200 0.194 0.000 0.944 132 S CB -0.150 63.145 63.200 0.158 0.000 0.762 132 S HN 0.697 nan 8.310 nan 0.000 0.526 133 E N 0.143 120.476 120.200 0.221 0.000 2.291 133 E HA 0.371 4.720 4.350 -0.002 0.000 0.276 133 E C -1.678 175.024 176.600 0.170 0.000 0.896 133 E CA -0.455 56.062 56.400 0.195 0.000 0.774 133 E CB 1.206 31.017 29.700 0.184 0.000 1.227 133 E HN 0.209 nan 8.360 nan 0.000 0.413 134 I N 3.781 124.500 120.570 0.248 0.000 2.362 134 I HA 0.349 4.518 4.170 -0.002 0.000 0.289 134 I C -0.627 175.702 176.117 0.353 0.000 0.994 134 I CA -0.934 60.522 61.300 0.260 0.000 1.158 134 I CB 1.416 39.574 38.000 0.263 0.000 1.315 134 I HN 0.304 nan 8.210 nan 0.000 0.451 135 N N 6.450 125.345 118.700 0.326 0.000 2.392 135 N HA 0.390 5.128 4.740 -0.002 0.000 0.283 135 N C -0.931 174.818 175.510 0.399 0.000 1.003 135 N CA -0.589 52.706 53.050 0.408 0.000 0.892 135 N CB 2.531 41.332 38.487 0.522 0.000 1.193 135 N HN 0.388 nan 8.380 nan 0.000 0.487 136 L N 3.287 124.683 121.223 0.288 0.000 2.290 136 L HA 0.419 4.757 4.340 -0.002 0.000 0.284 136 L C -1.339 175.567 176.870 0.059 0.000 1.078 136 L CA -0.109 54.855 54.840 0.208 0.000 0.815 136 L CB -0.015 42.194 42.059 0.251 0.000 1.162 136 L HN 0.368 nan 8.230 nan 0.000 0.435 137 Y N 3.996 124.314 120.300 0.030 0.000 2.485 137 Y HA 0.373 4.922 4.550 -0.001 0.000 0.345 137 Y C -1.055 174.874 175.900 0.048 0.000 0.998 137 Y CA -0.438 57.692 58.100 0.049 0.000 1.059 137 Y CB 1.631 40.129 38.460 0.064 0.000 1.234 137 Y HN 0.538 nan 8.280 nan 0.000 0.461 138 Y N 3.669 124.039 120.300 0.117 0.000 2.353 138 Y HA 0.356 4.905 4.550 -0.001 0.000 0.340 138 Y C 0.513 176.513 175.900 0.168 0.000 0.972 138 Y CA -0.698 57.454 58.100 0.087 0.000 1.157 138 Y CB 0.204 38.771 38.460 0.179 0.000 1.157 138 Y HN 0.922 nan 8.280 nan 0.000 0.495 139 Q N 2.044 121.619 119.800 -0.374 0.000 2.049 139 Q HA -0.374 3.964 4.340 -0.002 0.000 0.409 139 Q C 0.186 176.181 176.000 -0.009 0.000 0.726 139 Q CA 2.153 57.798 55.803 -0.262 0.000 0.896 139 Q CB -0.844 27.638 28.738 -0.426 0.000 3.134 139 Q HN 0.812 nan 8.270 nan 0.000 0.836 140 D N 0.737 121.165 120.400 0.046 0.000 2.349 140 D HA 0.050 4.689 4.640 -0.002 0.000 0.214 140 D C -0.071 176.447 176.300 0.363 0.000 1.063 140 D CA 0.226 54.319 54.000 0.157 0.000 0.847 140 D CB 0.048 40.891 40.800 0.071 0.000 0.933 140 D HN 0.262 nan 8.370 nan 0.000 0.513 141 E N 1.050 121.447 120.200 0.329 0.000 2.257 141 E HA -0.015 4.333 4.350 -0.002 0.000 0.278 141 E C -0.630 176.098 176.600 0.214 0.000 1.049 141 E CA -0.480 56.104 56.400 0.306 0.000 0.876 141 E CB 0.522 30.407 29.700 0.309 0.000 1.035 141 E HN 0.033 nan 8.360 nan 0.000 0.419 142 Y N 4.916 125.090 120.300 -0.210 0.000 2.397 142 Y HA 0.114 4.663 4.550 -0.002 0.000 0.335 142 Y C -0.035 175.698 175.900 -0.277 0.000 1.213 142 Y CA 0.235 57.886 58.100 -0.749 0.000 1.391 142 Y CB 0.586 38.679 38.460 -0.612 0.000 1.293 142 Y HN 0.602 nan 8.280 nan 0.000 0.557 143 L N 2.223 122.790 121.223 -1.093 0.000 2.862 143 L HA 0.354 4.693 4.340 -0.002 0.000 0.169 143 L C 0.043 176.290 176.870 -1.039 0.000 1.164 143 L CA 0.055 54.463 54.840 -0.719 0.000 0.858 143 L CB -0.029 41.881 42.059 -0.248 0.000 1.329 143 L HN 0.515 nan 8.230 nan 0.000 0.514 144 S N -1.440 113.724 115.700 -0.892 0.000 2.638 144 S HA 0.619 5.088 4.470 -0.002 0.000 0.274 144 S C -0.961 173.540 174.600 -0.165 0.000 1.157 144 S CA -0.533 57.371 58.200 -0.493 0.000 0.826 144 S CB 2.506 65.488 63.200 -0.364 0.000 1.139 144 S HN 0.061 nan 8.310 nan 0.000 0.474 145 T N 1.700 116.188 114.554 -0.110 0.000 2.886 145 T HA 0.497 4.846 4.350 -0.002 0.000 0.292 145 T C -1.557 173.085 174.700 -0.098 0.000 1.012 145 T CA -0.413 61.752 62.100 0.108 0.000 0.982 145 T CB 0.793 69.761 68.868 0.168 0.000 1.018 145 T HN 0.468 nan 8.240 nan 0.000 0.451 146 W N 1.653 122.982 121.300 0.049 0.000 2.666 146 W HA 0.354 5.013 4.660 -0.002 0.000 0.334 146 W C -0.643 175.868 176.519 -0.014 0.000 1.051 146 W CA -0.662 56.660 57.345 -0.038 0.000 1.224 146 W CB 1.692 31.143 29.460 -0.015 0.000 1.405 146 W HN 0.538 nan 8.180 nan 0.000 0.513 147 D N 2.318 122.778 120.400 0.099 0.000 2.256 147 D HA 0.249 4.888 4.640 -0.002 0.000 0.250 147 D C -0.623 175.736 176.300 0.099 0.000 1.093 147 D CA -0.306 53.749 54.000 0.091 0.000 0.882 147 D CB 1.922 42.737 40.800 0.026 0.000 1.185 147 D HN 0.012 nan 8.370 nan 0.000 0.437 148 L N 3.251 124.581 121.223 0.178 0.000 2.280 148 L HA 0.274 4.612 4.340 -0.002 0.000 0.287 148 L C -0.331 176.619 176.870 0.133 0.000 1.023 148 L CA -0.535 54.438 54.840 0.223 0.000 0.819 148 L CB 0.810 43.020 42.059 0.251 0.000 1.212 148 L HN 0.138 nan 8.230 nan 0.000 0.420 149 N N 5.211 123.978 118.700 0.112 0.000 2.508 149 N HA 0.101 4.840 4.740 -0.002 0.000 0.253 149 N C 0.987 176.533 175.510 0.061 0.000 1.145 149 N CA 0.080 53.170 53.050 0.066 0.000 0.973 149 N CB 0.317 38.830 38.487 0.045 0.000 1.305 149 N HN 0.801 nan 8.380 nan 0.000 0.506 150 L N 1.275 122.526 121.223 0.047 0.000 2.129 150 L HA -0.211 4.128 4.340 -0.002 0.000 0.212 150 L C 2.037 178.913 176.870 0.011 0.000 1.087 150 L CA 0.922 55.777 54.840 0.026 0.000 0.757 150 L CB -0.333 41.734 42.059 0.014 0.000 0.896 150 L HN 0.406 nan 8.230 nan 0.000 0.434 151 S N -0.429 115.275 115.700 0.007 0.000 2.383 151 S HA -0.145 4.324 4.470 -0.002 0.000 0.227 151 S C 1.961 176.552 174.600 -0.014 0.000 1.026 151 S CA 1.126 59.320 58.200 -0.010 0.000 0.981 151 S CB -0.051 63.144 63.200 -0.008 0.000 0.818 151 S HN 0.384 nan 8.310 nan 0.000 0.472 152 K N 1.025 121.430 120.400 0.007 0.000 2.097 152 K HA 0.030 4.348 4.320 -0.002 0.000 0.205 152 K C 1.855 178.464 176.600 0.016 0.000 1.050 152 K CA 1.239 57.532 56.287 0.010 0.000 0.938 152 K CB -0.240 32.280 32.500 0.033 0.000 0.718 152 K HN 0.552 nan 8.250 nan 0.000 0.442 153 I N -1.997 118.599 120.570 0.043 0.000 3.883 153 I HA 0.096 4.264 4.170 -0.002 0.000 0.326 153 I C 1.763 177.959 176.117 0.131 0.000 1.283 153 I CA 0.324 61.676 61.300 0.087 0.000 1.161 153 I CB 0.051 38.112 38.000 0.101 0.000 1.012 153 I HN 0.036 nan 8.210 nan 0.000 0.421 154 E N 2.627 122.854 120.200 0.045 0.000 2.153 154 E HA -0.091 4.257 4.350 -0.002 0.000 0.194 154 E C 0.087 176.718 176.600 0.052 0.000 0.988 154 E CA 0.976 57.404 56.400 0.047 0.000 0.811 154 E CB 0.343 30.021 29.700 -0.037 0.000 0.746 154 E HN 0.560 nan 8.360 nan 0.000 0.466 155 K N 0.575 120.894 120.400 -0.134 0.000 2.541 155 K HA 0.437 4.756 4.320 -0.002 0.000 0.250 155 K C -1.133 175.314 176.600 -0.256 0.000 0.950 155 K CA -0.359 55.676 56.287 -0.420 0.000 0.805 155 K CB 2.051 33.848 32.500 -1.172 0.000 1.166 155 K HN -0.025 nan 8.250 nan 0.000 0.430 156 L N 2.272 123.434 121.223 -0.102 0.000 2.381 156 L HA 0.593 4.931 4.340 -0.002 0.000 0.268 156 L C -0.708 176.210 176.870 0.080 0.000 0.997 156 L CA -1.438 53.384 54.840 -0.031 0.000 0.818 156 L CB 2.261 44.199 42.059 -0.202 0.000 1.310 156 L HN 0.246 nan 8.230 nan 0.000 0.416 157 V N 3.690 123.611 119.914 0.012 0.000 2.334 157 V HA 0.374 4.493 4.120 -0.002 0.000 0.281 157 V C -0.536 175.475 176.094 -0.138 0.000 1.016 157 V CA -0.423 61.827 62.300 -0.083 0.000 0.832 157 V CB 1.851 33.550 31.823 -0.206 0.000 0.999 157 V HN 0.420 nan 8.190 nan 0.000 0.439 158 L N 7.569 128.738 121.223 -0.089 0.000 2.305 158 L HA 0.756 5.095 4.340 -0.002 0.000 0.284 158 L C -0.591 176.202 176.870 -0.128 0.000 1.013 158 L CA 0.018 54.767 54.840 -0.152 0.000 0.819 158 L CB 1.732 43.707 42.059 -0.140 0.000 1.227 158 L HN 0.413 nan 8.230 nan 0.000 0.417 159 V N 5.387 125.167 119.914 -0.222 0.000 2.540 159 V HA 0.501 4.620 4.120 -0.002 0.000 0.302 159 V C -0.536 175.489 176.094 -0.114 0.000 1.035 159 V CA -0.476 61.789 62.300 -0.058 0.000 0.873 159 V CB 1.462 33.278 31.823 -0.012 0.000 0.992 159 V HN 0.522 nan 8.190 nan 0.000 0.428 160 F N 2.465 122.521 119.950 0.176 0.000 2.443 160 F HA 0.784 5.310 4.527 -0.002 0.000 0.335 160 F C 0.544 176.367 175.800 0.040 0.000 1.104 160 F CA -0.467 57.604 58.000 0.118 0.000 1.013 160 F CB 1.827 40.885 39.000 0.096 0.000 1.136 160 F HN 0.576 nan 8.300 nan 0.000 0.470 161 A N 2.930 125.807 122.820 0.095 0.000 2.318 161 A HA 0.579 4.898 4.320 -0.002 0.000 0.324 161 A C -0.549 177.002 177.584 -0.055 0.000 1.170 161 A CA -0.671 51.242 52.037 -0.207 0.000 0.810 161 A CB 0.646 19.326 19.000 -0.533 0.000 1.198 161 A HN 0.795 nan 8.150 nan 0.000 0.484 162 E N 0.677 120.818 120.200 -0.099 0.000 2.343 162 E HA 0.480 4.828 4.350 -0.002 0.000 0.269 162 E C 0.208 176.827 176.600 0.031 0.000 1.047 162 E CA 0.138 56.541 56.400 0.006 0.000 0.874 162 E CB 1.062 30.803 29.700 0.067 0.000 1.033 162 E HN 0.753 nan 8.360 nan 0.000 0.409 163 T N -0.141 114.460 114.554 0.078 0.000 2.906 163 T HA 0.701 5.050 4.350 -0.002 0.000 0.295 163 T C -0.238 174.475 174.700 0.021 0.000 1.061 163 T CA -0.965 61.124 62.100 -0.018 0.000 1.000 163 T CB 0.726 69.464 68.868 -0.217 0.000 1.103 163 T HN 0.448 nan 8.240 nan 0.000 0.486 164 I N -1.321 119.198 120.570 -0.085 0.000 2.892 164 I HA 0.871 5.040 4.170 -0.002 0.000 0.306 164 I C 0.430 176.445 176.117 -0.171 0.000 1.078 164 I CA -0.876 60.330 61.300 -0.156 0.000 1.032 164 I CB 1.522 39.361 38.000 -0.269 0.000 1.229 164 I HN 1.301 nan 8.210 nan 0.000 0.435 165 G N 2.701 111.423 108.800 -0.129 0.000 2.795 165 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.664 165 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.664 165 G C -0.650 174.196 174.900 -0.091 0.000 1.381 165 G CA -0.592 44.446 45.100 -0.104 0.000 0.853 165 G HN 1.058 nan 8.290 nan 0.000 0.545 166 R N 0.333 120.797 120.500 -0.061 0.000 2.543 166 R HA 0.551 4.890 4.340 -0.002 0.000 0.277 166 R C 1.128 177.407 176.300 -0.035 0.000 1.074 166 R CA 0.137 56.213 56.100 -0.040 0.000 1.076 166 R CB 0.336 30.623 30.300 -0.022 0.000 0.993 166 R HN 1.538 nan 8.270 nan 0.000 0.459 167 A N 3.811 126.619 122.820 -0.019 0.000 2.546 167 A HA 0.015 4.334 4.320 -0.002 0.000 0.243 167 A C 0.268 177.872 177.584 0.034 0.000 1.063 167 A CA 0.113 52.155 52.037 0.008 0.000 0.757 167 A CB 0.029 19.041 19.000 0.020 0.000 0.991 167 A HN 1.051 nan 8.150 nan 0.000 0.503 168 N N -0.461 118.284 118.700 0.076 0.000 2.828 168 N HA -0.179 4.559 4.740 -0.002 0.000 0.248 168 N C 0.317 175.862 175.510 0.058 0.000 1.044 168 N CA 1.388 54.488 53.050 0.083 0.000 0.851 168 N CB -1.914 36.607 38.487 0.057 0.000 1.136 168 N HN 1.135 nan 8.380 nan 0.000 0.572 169 S N -0.482 115.244 115.700 0.043 0.000 2.652 169 S HA 0.556 5.025 4.470 -0.002 0.000 0.270 169 S C -1.374 173.253 174.600 0.045 0.000 1.243 169 S CA -1.005 57.212 58.200 0.028 0.000 0.999 169 S CB 2.137 65.340 63.200 0.006 0.000 0.973 169 S HN -0.199 nan 8.310 nan 0.000 0.544 170 P HA -0.061 nan 4.420 nan 0.000 0.222 170 P C 1.124 178.454 177.300 0.050 0.000 1.147 170 P CA 0.910 64.037 63.100 0.045 0.000 0.790 170 P CB -0.035 31.683 31.700 0.029 0.000 0.780 171 E N -0.056 120.160 120.200 0.025 0.000 2.479 171 E HA -0.021 4.328 4.350 -0.002 0.000 0.193 171 E C 0.389 176.979 176.600 -0.017 0.000 1.049 171 E CA -0.021 56.385 56.400 0.010 0.000 0.870 171 E CB -0.361 29.334 29.700 -0.008 0.000 0.944 171 E HN 0.296 nan 8.360 nan 0.000 0.492 172 E N 1.317 121.501 120.200 -0.026 0.000 2.442 172 E HA -0.039 4.310 4.350 -0.002 0.000 0.262 172 E C -0.600 175.872 176.600 -0.213 0.000 1.004 172 E CA 0.439 56.739 56.400 -0.166 0.000 0.928 172 E CB 0.549 30.129 29.700 -0.201 0.000 0.937 172 E HN 0.170 nan 8.360 nan 0.000 0.446 173 Q N 2.387 121.960 119.800 -0.379 0.000 2.413 173 Q HA 0.468 4.807 4.340 -0.002 0.000 0.276 173 Q C -1.383 174.377 176.000 -0.401 0.000 1.099 173 Q CA -0.749 54.946 55.803 -0.179 0.000 0.814 173 Q CB 1.836 30.608 28.738 0.058 0.000 1.379 173 Q HN 0.412 nan 8.270 nan 0.000 0.436 174 F N 0.595 120.611 119.950 0.110 0.000 2.539 174 F HA 0.313 4.839 4.527 -0.002 0.000 0.318 174 F C -0.354 175.261 175.800 -0.308 0.000 1.135 174 F CA -0.677 57.232 58.000 -0.151 0.000 0.915 174 F CB 1.652 40.469 39.000 -0.305 0.000 1.176 174 F HN 0.483 nan 8.300 nan 0.000 0.440 175 H N 4.295 123.021 119.070 -0.573 0.000 2.762 175 H HA 0.371 4.925 4.556 -0.002 0.000 0.310 175 H C -1.416 173.664 175.328 -0.413 0.000 1.004 175 H CA -0.846 54.805 56.048 -0.662 0.000 1.267 175 H CB 0.766 29.694 29.762 -1.389 0.000 1.437 175 H HN 0.505 nan 8.280 nan 0.000 0.498 176 F N 4.220 124.000 119.950 -0.283 0.000 2.434 176 F HA 0.053 4.579 4.527 -0.002 0.000 0.358 176 F C 1.606 177.157 175.800 -0.415 0.000 1.136 176 F CA 0.013 57.872 58.000 -0.234 0.000 1.157 176 F CB 1.311 40.256 39.000 -0.092 0.000 1.167 176 F HN 0.565 nan 8.300 nan 0.000 0.539 177 T N -1.181 113.227 114.554 -0.243 0.000 2.975 177 T HA 0.203 4.552 4.350 -0.002 0.000 0.257 177 T C 0.138 174.781 174.700 -0.096 0.000 1.003 177 T CA -0.324 61.622 62.100 -0.256 0.000 0.932 177 T CB -0.018 68.677 68.868 -0.289 0.000 1.087 177 T HN 0.482 nan 8.240 nan 0.000 0.512 178 K N 0.379 120.785 120.400 0.010 0.000 2.502 178 K HA 0.850 5.169 4.320 -0.002 0.000 0.257 178 K C -1.665 174.979 176.600 0.074 0.000 0.938 178 K CA -1.230 55.055 56.287 -0.003 0.000 0.819 178 K CB 2.423 34.945 32.500 0.037 0.000 1.333 178 K HN 0.108 nan 8.250 nan 0.000 0.434 179 A N 1.643 124.371 122.820 -0.154 0.000 2.606 179 A HA 0.728 5.046 4.320 -0.002 0.000 0.293 179 A C -2.072 175.289 177.584 -0.372 0.000 1.082 179 A CA -0.787 51.203 52.037 -0.077 0.000 0.685 179 A CB 1.152 20.111 19.000 -0.068 0.000 1.284 179 A HN 0.658 nan 8.150 nan 0.000 0.408 180 Y N -0.336 119.992 120.300 0.047 0.000 2.553 180 Y HA 0.679 5.228 4.550 -0.002 0.000 0.347 180 Y C -0.053 175.830 175.900 -0.028 0.000 1.019 180 Y CA -0.615 57.499 58.100 0.023 0.000 1.032 180 Y CB 2.526 41.021 38.460 0.059 0.000 1.284 180 Y HN 0.751 nan 8.280 nan 0.000 0.466 181 M N 3.730 123.405 119.600 0.125 0.000 2.149 181 M HA 0.605 5.083 4.480 -0.002 0.000 0.342 181 M C -2.244 174.087 176.300 0.052 0.000 1.068 181 M CA -0.633 54.714 55.300 0.077 0.000 0.991 181 M CB 0.539 33.178 32.600 0.065 0.000 1.596 181 M HN 0.623 nan 8.290 nan 0.000 0.439 182 L N 5.489 126.667 121.223 -0.074 0.000 2.325 182 L HA 0.736 5.075 4.340 -0.002 0.000 0.281 182 L C -0.039 176.689 176.870 -0.237 0.000 1.004 182 L CA -0.120 54.534 54.840 -0.309 0.000 0.823 182 L CB 1.974 43.510 42.059 -0.872 0.000 1.236 182 L HN 0.836 nan 8.230 nan 0.000 0.415 183 T N -1.350 113.215 114.554 0.019 0.000 2.754 183 T HA 0.660 5.008 4.350 -0.002 0.000 0.296 183 T C -0.779 174.058 174.700 0.229 0.000 1.205 183 T CA -0.955 61.225 62.100 0.134 0.000 1.009 183 T CB 1.645 70.562 68.868 0.082 0.000 1.368 183 T HN 0.561 nan 8.240 nan 0.000 0.509 184 E N -0.224 120.064 120.200 0.147 0.000 2.484 184 E HA -0.142 4.207 4.350 -0.002 0.000 0.181 184 E C -0.778 175.866 176.600 0.075 0.000 1.458 184 E CA 0.052 56.508 56.400 0.093 0.000 0.667 184 E CB -1.260 28.488 29.700 0.081 0.000 1.125 184 E HN 0.680 nan 8.360 nan 0.000 0.384 185 I N 1.700 122.281 120.570 0.018 0.000 2.496 185 I HA 0.064 4.232 4.170 -0.002 0.000 0.285 185 I C 0.792 176.854 176.117 -0.093 0.000 1.080 185 I CA -0.315 60.916 61.300 -0.115 0.000 1.404 185 I CB 0.388 38.298 38.000 -0.150 0.000 1.403 185 I HN 0.247 nan 8.210 nan 0.000 0.539 186 N N 5.493 124.119 118.700 -0.123 0.000 2.424 186 N HA 0.003 4.742 4.740 -0.002 0.000 0.257 186 N C -0.579 174.888 175.510 -0.071 0.000 1.250 186 N CA -0.223 52.781 53.050 -0.077 0.000 0.946 186 N CB 0.407 38.849 38.487 -0.075 0.000 1.175 186 N HN 0.547 nan 8.380 nan 0.000 0.477 187 D N 1.253 121.628 120.400 -0.042 0.000 2.434 187 D HA -0.061 4.578 4.640 -0.002 0.000 0.252 187 D C 1.144 177.423 176.300 -0.035 0.000 1.185 187 D CA 0.029 54.014 54.000 -0.026 0.000 0.886 187 D CB 0.402 41.196 40.800 -0.011 0.000 1.148 187 D HN 0.535 nan 8.370 nan 0.000 0.483 188 I N 2.149 122.702 120.570 -0.029 0.000 3.419 188 I HA -0.117 4.052 4.170 -0.002 0.000 0.286 188 I C 1.368 177.474 176.117 -0.019 0.000 1.268 188 I CA 0.169 61.446 61.300 -0.037 0.000 1.414 188 I CB 0.144 38.120 38.000 -0.039 0.000 1.074 188 I HN 0.198 nan 8.210 nan 0.000 0.457 189 T N 1.435 115.987 114.554 -0.003 0.000 2.624 189 T HA -0.244 4.105 4.350 -0.002 0.000 0.268 189 T C 2.065 176.755 174.700 -0.016 0.000 1.041 189 T CA 2.401 64.500 62.100 -0.001 0.000 1.159 189 T CB -0.576 68.297 68.868 0.009 0.000 0.863 189 T HN 0.720 nan 8.240 nan 0.000 0.434 190 S N 1.845 117.533 115.700 -0.020 0.000 2.402 190 S HA 0.022 4.491 4.470 -0.002 0.000 0.229 190 S C 2.107 176.687 174.600 -0.033 0.000 1.021 190 S CA 0.748 58.933 58.200 -0.026 0.000 0.974 190 S CB -0.797 62.388 63.200 -0.024 0.000 0.800 190 S HN 0.475 nan 8.310 nan 0.000 0.484 191 L N 0.399 121.598 121.223 -0.039 0.000 2.093 191 L HA 0.042 4.381 4.340 -0.002 0.000 0.208 191 L C 2.541 179.381 176.870 -0.049 0.000 1.085 191 L CA 1.017 55.828 54.840 -0.049 0.000 0.755 191 L CB -0.654 41.366 42.059 -0.064 0.000 0.904 191 L HN 0.277 nan 8.230 nan 0.000 0.435 192 I N 0.245 120.791 120.570 -0.041 0.000 2.133 192 I HA -0.255 3.913 4.170 -0.002 0.000 0.238 192 I C 2.109 178.204 176.117 -0.038 0.000 1.074 192 I CA 1.253 62.530 61.300 -0.038 0.000 1.342 192 I CB -0.343 37.647 38.000 -0.017 0.000 1.053 192 I HN 0.312 nan 8.210 nan 0.000 0.404 193 N N 0.472 119.152 118.700 -0.034 0.000 2.459 193 N HA -0.123 4.615 4.740 -0.002 0.000 0.181 193 N C 0.694 176.180 175.510 -0.040 0.000 1.046 193 N CA 0.974 54.001 53.050 -0.038 0.000 0.904 193 N CB -0.291 38.173 38.487 -0.038 0.000 0.964 193 N HN 0.367 nan 8.380 nan 0.000 0.444 194 D N -0.400 119.977 120.400 -0.039 0.000 2.340 194 D HA 0.158 4.797 4.640 -0.002 0.000 0.217 194 D C 1.048 177.324 176.300 -0.041 0.000 1.081 194 D CA 0.082 54.059 54.000 -0.037 0.000 0.842 194 D CB 0.076 40.856 40.800 -0.034 0.000 0.934 194 D HN 0.252 nan 8.370 nan 0.000 0.511 195 G N 0.684 109.457 108.800 -0.045 0.000 2.160 195 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.251 195 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.251 195 G C 1.207 176.075 174.900 -0.053 0.000 1.008 195 G CA 0.509 45.580 45.100 -0.049 0.000 0.724 195 G HN 0.322 nan 8.290 nan 0.000 0.514 196 V N 0.180 120.061 119.914 -0.055 0.000 2.346 196 V HA 0.178 4.296 4.120 -0.002 0.000 0.244 196 V C 1.871 177.923 176.094 -0.071 0.000 1.037 196 V CA 1.599 63.865 62.300 -0.057 0.000 1.029 196 V CB -0.243 31.548 31.823 -0.054 0.000 0.663 196 V HN 0.435 nan 8.190 nan 0.000 0.454 197 L N 0.853 122.026 121.223 -0.083 0.000 2.349 197 L HA 0.413 4.752 4.340 -0.002 0.000 0.275 197 L C -0.737 176.059 176.870 -0.123 0.000 1.115 197 L CA -0.067 54.706 54.840 -0.112 0.000 0.820 197 L CB 1.120 43.105 42.059 -0.123 0.000 1.135 197 L HN -0.011 nan 8.230 nan 0.000 0.445 198 V N 3.924 123.748 119.914 -0.150 0.000 2.588 198 V HA 0.413 4.532 4.120 -0.002 0.000 0.304 198 V C -0.121 175.853 176.094 -0.200 0.000 1.042 198 V CA -0.497 61.715 62.300 -0.147 0.000 0.877 198 V CB 1.933 33.687 31.823 -0.115 0.000 0.996 198 V HN 0.790 nan 8.190 nan 0.000 0.425 199 M N 4.344 123.823 119.600 -0.203 0.000 2.423 199 M HA 0.632 5.111 4.480 -0.002 0.000 0.335 199 M C -1.098 175.102 176.300 -0.166 0.000 1.177 199 M CA -0.170 54.981 55.300 -0.249 0.000 1.038 199 M CB 1.528 33.931 32.600 -0.328 0.000 1.641 199 M HN 0.948 nan 8.290 nan 0.000 0.455 200 D N 3.874 124.193 120.400 -0.135 0.000 2.646 200 D HA 0.566 5.205 4.640 -0.002 0.000 0.245 200 D C -1.567 174.710 176.300 -0.039 0.000 1.099 200 D CA -0.619 53.335 54.000 -0.077 0.000 0.849 200 D CB 1.462 42.214 40.800 -0.080 0.000 1.448 200 D HN 0.584 nan 8.370 nan 0.000 0.489 201 L N 1.294 122.502 121.223 -0.026 0.000 2.346 201 L HA 0.635 4.973 4.340 -0.002 0.000 0.276 201 L C -0.913 175.912 176.870 -0.075 0.000 1.006 201 L CA -1.190 53.654 54.840 0.007 0.000 0.817 201 L CB 2.116 44.222 42.059 0.079 0.000 1.272 201 L HN 0.676 nan 8.230 nan 0.000 0.421 202 C N 4.977 124.179 119.300 -0.163 0.000 2.919 202 C HA 0.693 5.151 4.460 -0.002 0.000 0.337 202 C C -0.911 173.867 174.990 -0.355 0.000 1.039 202 C CA -0.263 58.441 59.018 -0.524 0.000 1.373 202 C CB -0.485 26.852 27.740 -0.671 0.000 1.843 202 C HN 0.671 nan 8.230 nan 0.000 0.493 203 I N 5.923 126.418 120.570 -0.125 0.000 2.619 203 I HA 0.646 4.815 4.170 -0.002 0.000 0.292 203 I C -0.797 175.317 176.117 -0.006 0.000 1.100 203 I CA 0.081 61.270 61.300 -0.185 0.000 1.043 203 I CB 2.153 39.921 38.000 -0.386 0.000 1.239 203 I HN 0.672 nan 8.210 nan 0.000 0.420 204 D N 3.811 124.153 120.400 -0.098 0.000 2.626 204 D HA 0.593 5.232 4.640 -0.002 0.000 0.278 204 D C -1.229 175.057 176.300 -0.024 0.000 1.211 204 D CA -0.786 53.238 54.000 0.039 0.000 0.903 204 D CB 1.821 42.722 40.800 0.169 0.000 1.408 204 D HN 0.532 nan 8.370 nan 0.000 0.454 205 Q N -0.350 119.520 119.800 0.117 0.000 2.352 205 Q HA 0.209 4.547 4.340 -0.002 0.000 0.270 205 Q C -1.968 174.092 176.000 0.099 0.000 1.006 205 Q CA -0.677 55.195 55.803 0.116 0.000 0.880 205 Q CB 2.117 30.968 28.738 0.188 0.000 1.392 205 Q HN 0.536 nan 8.270 nan 0.000 0.401 206 D N 4.601 125.043 120.400 0.070 0.000 2.374 206 D HA 0.097 4.736 4.640 -0.002 0.000 0.240 206 D C 0.894 177.222 176.300 0.048 0.000 1.229 206 D CA 0.090 54.118 54.000 0.048 0.000 0.895 206 D CB 0.765 41.588 40.800 0.038 0.000 1.046 206 D HN 0.645 nan 8.370 nan 0.000 0.498 207 L N 2.887 124.136 121.223 0.044 0.000 2.551 207 L HA -0.134 4.205 4.340 -0.002 0.000 0.228 207 L C 2.271 179.156 176.870 0.025 0.000 1.153 207 L CA 0.492 55.356 54.840 0.039 0.000 0.851 207 L CB -0.334 41.741 42.059 0.028 0.000 0.959 207 L HN 0.351 nan 8.230 nan 0.000 0.451 208 S N -0.817 114.895 115.700 0.021 0.000 2.377 208 S HA -0.063 4.406 4.470 -0.002 0.000 0.223 208 S C 1.127 175.738 174.600 0.018 0.000 1.030 208 S CA 0.128 58.338 58.200 0.016 0.000 0.970 208 S CB 0.100 63.308 63.200 0.013 0.000 0.830 208 S HN 0.275 nan 8.310 nan 0.000 0.473 209 K N 1.629 122.042 120.400 0.022 0.000 2.120 209 K HA 0.283 4.602 4.320 -0.002 0.000 0.245 209 K C 0.634 177.248 176.600 0.022 0.000 1.024 209 K CA 0.384 56.683 56.287 0.020 0.000 0.906 209 K CB 0.542 33.054 32.500 0.021 0.000 1.051 209 K HN 0.429 nan 8.250 nan 0.000 0.491 210 S N 0.429 116.140 115.700 0.018 0.000 2.618 210 S HA 0.154 4.623 4.470 -0.002 0.000 0.242 210 S C -0.054 174.556 174.600 0.017 0.000 0.972 210 S CA -0.361 57.850 58.200 0.017 0.000 1.004 210 S CB -0.003 63.204 63.200 0.012 0.000 0.778 210 S HN 0.259 nan 8.310 nan 0.000 0.459 211 K N 2.168 122.580 120.400 0.019 0.000 2.118 211 K HA 0.664 4.982 4.320 -0.002 0.000 0.267 211 K C 0.877 177.492 176.600 0.025 0.000 0.991 211 K CA -0.083 56.214 56.287 0.015 0.000 0.916 211 K CB 0.831 33.337 32.500 0.011 0.000 1.041 211 K HN 0.318 nan 8.250 nan 0.000 0.455 212 G N 2.679 111.490 108.800 0.017 0.000 2.684 212 G HA2 0.205 4.164 3.960 -0.002 0.000 0.255 212 G HA3 0.205 4.164 3.960 -0.002 0.000 0.255 212 G C -2.178 172.736 174.900 0.024 0.000 1.219 212 G CA -0.928 44.187 45.100 0.025 0.000 0.901 212 G HN 0.407 nan 8.290 nan 0.000 0.548 213 P HA 0.097 nan 4.420 nan 0.000 0.269 213 P C -0.570 176.719 177.300 -0.019 0.000 1.209 213 P CA 0.042 63.097 63.100 -0.075 0.000 0.776 213 P CB 0.578 32.149 31.700 -0.215 0.000 0.876 214 H N 2.466 121.452 119.070 -0.141 0.000 2.685 214 H HA 0.271 4.826 4.556 -0.002 0.000 0.286 214 H C -0.984 174.279 175.328 -0.108 0.000 1.102 214 H CA -0.843 55.157 56.048 -0.080 0.000 1.254 214 H CB -0.477 29.271 29.762 -0.024 0.000 1.397 214 H HN 0.165 nan 8.280 nan 0.000 0.473 215 D N 3.727 124.200 120.400 0.123 0.000 2.317 215 D HA 0.130 4.769 4.640 -0.002 0.000 0.234 215 D C 0.692 177.023 176.300 0.053 0.000 1.112 215 D CA -0.538 53.456 54.000 -0.010 0.000 0.840 215 D CB 0.870 41.673 40.800 0.004 0.000 1.078 215 D HN 0.413 nan 8.370 nan 0.000 0.486 216 R N 2.848 123.301 120.500 -0.077 0.000 2.280 216 R HA 0.241 4.580 4.340 -0.002 0.000 0.207 216 R C 0.882 177.304 176.300 0.203 0.000 1.043 216 R CA 0.521 56.642 56.100 0.034 0.000 1.006 216 R CB -0.968 29.293 30.300 -0.065 0.000 0.885 216 R HN 0.651 nan 8.270 nan 0.000 0.467 217 G N 1.991 110.868 108.800 0.128 0.000 3.338 217 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.686 217 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.686 217 G C -2.936 171.996 174.900 0.053 0.000 1.053 217 G CA -1.171 44.024 45.100 0.158 0.000 0.852 217 G HN -0.071 nan 8.290 nan 0.000 0.545 218 P HA 0.245 nan 4.420 nan 0.000 0.265 218 P C -0.043 177.227 177.300 -0.050 0.000 1.193 218 P CA 0.400 63.557 63.100 0.095 0.000 0.765 218 P CB 0.314 32.188 31.700 0.291 0.000 0.823 219 H N 0.968 120.016 119.070 -0.037 0.000 2.569 219 H HA 0.626 5.180 4.556 -0.002 0.000 0.357 219 H C -0.609 174.477 175.328 -0.403 0.000 1.153 219 H CA -0.847 55.110 56.048 -0.152 0.000 1.193 219 H CB 1.082 30.702 29.762 -0.236 0.000 1.602 219 H HN 0.245 nan 8.280 nan 0.000 0.523 220 L N 2.176 123.024 121.223 -0.625 0.000 2.313 220 L HA 0.550 4.889 4.340 -0.002 0.000 0.283 220 L C -0.795 175.822 176.870 -0.422 0.000 1.013 220 L CA -0.176 54.206 54.840 -0.764 0.000 0.816 220 L CB 0.733 41.885 42.059 -1.511 0.000 1.236 220 L HN 0.629 nan 8.230 nan 0.000 0.419 221 R N 4.711 125.043 120.500 -0.281 0.000 2.837 221 R HA 0.687 5.025 4.340 -0.002 0.000 0.271 221 R C -1.528 174.687 176.300 -0.142 0.000 0.993 221 R CA -0.929 55.065 56.100 -0.177 0.000 0.931 221 R CB 2.581 32.789 30.300 -0.153 0.000 1.206 221 R HN 0.667 nan 8.270 nan 0.000 0.474 222 I N 1.860 122.374 120.570 -0.094 0.000 2.619 222 I HA 0.427 4.596 4.170 -0.002 0.000 0.292 222 I C -2.595 173.498 176.117 -0.041 0.000 1.100 222 I CA -2.699 58.561 61.300 -0.067 0.000 1.043 222 I CB 2.858 40.828 38.000 -0.051 0.000 1.239 222 I HN 0.347 nan 8.210 nan 0.000 0.420 223 P HA 0.075 nan 4.420 nan 0.000 0.265 223 P C 0.859 178.159 177.300 -0.001 0.000 1.193 223 P CA -0.172 62.915 63.100 -0.022 0.000 0.765 223 P CB 0.486 32.170 31.700 -0.027 0.000 0.823 224 I N 2.098 122.678 120.570 0.017 0.000 2.264 224 I HA -0.227 3.942 4.170 -0.002 0.000 0.248 224 I C 2.003 178.122 176.117 0.004 0.000 1.111 224 I CA 2.162 63.486 61.300 0.040 0.000 1.382 224 I CB -1.641 36.413 38.000 0.090 0.000 1.060 224 I HN 0.380 nan 8.210 nan 0.000 0.418 225 S N 0.451 116.143 115.700 -0.013 0.000 2.469 225 S HA -0.129 4.340 4.470 -0.002 0.000 0.238 225 S C 1.521 176.109 174.600 -0.021 0.000 0.998 225 S CA 0.726 58.909 58.200 -0.027 0.000 0.957 225 S CB -0.350 62.833 63.200 -0.028 0.000 0.764 225 S HN 0.503 nan 8.310 nan 0.000 0.514 226 K N 0.358 120.751 120.400 -0.012 0.000 2.399 226 K HA 0.396 4.715 4.320 -0.002 0.000 0.204 226 K C 1.010 177.615 176.600 0.008 0.000 1.023 226 K CA -0.176 56.105 56.287 -0.010 0.000 1.127 226 K CB 0.038 32.525 32.500 -0.021 0.000 0.856 226 K HN 0.302 nan 8.250 nan 0.000 0.514 227 L N 1.742 122.983 121.223 0.030 0.000 2.191 227 L HA -0.216 4.122 4.340 -0.002 0.000 0.212 227 L C 1.712 178.651 176.870 0.114 0.000 1.103 227 L CA 1.297 56.197 54.840 0.099 0.000 0.769 227 L CB -0.420 41.702 42.059 0.105 0.000 0.908 227 L HN 0.318 nan 8.230 nan 0.000 0.438 228 D N -0.453 119.978 120.400 0.053 0.000 2.348 228 D HA -0.170 4.469 4.640 -0.002 0.000 0.216 228 D C 1.658 177.974 176.300 0.026 0.000 0.970 228 D CA 0.852 54.882 54.000 0.050 0.000 0.889 228 D CB -0.152 40.661 40.800 0.023 0.000 0.912 228 D HN 0.249 nan 8.370 nan 0.000 0.524 229 K N -0.706 119.696 120.400 0.003 0.000 2.305 229 K HA 0.081 4.400 4.320 -0.002 0.000 0.199 229 K C 1.630 178.192 176.600 -0.064 0.000 1.047 229 K CA 0.203 56.475 56.287 -0.026 0.000 0.976 229 K CB 0.223 32.704 32.500 -0.032 0.000 0.765 229 K HN 0.081 nan 8.250 nan 0.000 0.474 230 L N -0.422 120.743 121.223 -0.097 0.000 2.253 230 L HA 0.145 4.484 4.340 -0.002 0.000 0.205 230 L C -0.255 176.369 176.870 -0.410 0.000 1.078 230 L CA 1.079 55.749 54.840 -0.283 0.000 0.805 230 L CB 0.318 42.146 42.059 -0.384 0.000 0.963 230 L HN -0.067 nan 8.230 nan 0.000 0.459 231 Y N -0.527 119.766 120.300 -0.010 0.000 2.341 231 Y HA 0.439 4.988 4.550 -0.002 0.000 0.338 231 Y C 1.203 177.105 175.900 0.003 0.000 0.965 231 Y CA -0.647 57.451 58.100 -0.003 0.000 1.108 231 Y CB 1.305 39.766 38.460 0.003 0.000 1.180 231 Y HN -0.150 nan 8.280 nan 0.000 0.458 232 R N 0.769 121.357 120.500 0.146 0.000 2.246 232 R HA 0.024 4.363 4.340 -0.002 0.000 0.199 232 R C -0.040 176.318 176.300 0.097 0.000 0.984 232 R CA 0.366 56.520 56.100 0.090 0.000 1.015 232 R CB 0.265 30.599 30.300 0.057 0.000 0.930 232 R HN 0.381 nan 8.270 nan 0.000 0.475 233 N N 0.980 119.755 118.700 0.126 0.000 2.573 233 N HA 0.246 4.985 4.740 -0.002 0.000 0.262 233 N C -1.508 174.061 175.510 0.098 0.000 1.029 233 N CA -0.298 52.812 53.050 0.100 0.000 0.882 233 N CB 0.823 39.366 38.487 0.093 0.000 1.204 233 N HN -0.035 nan 8.380 nan 0.000 0.519 234 I N 1.869 122.494 120.570 0.090 0.000 2.382 234 I HA 0.292 4.461 4.170 -0.002 0.000 0.285 234 I C -0.052 176.149 176.117 0.140 0.000 1.007 234 I CA -0.624 60.731 61.300 0.092 0.000 1.142 234 I CB 1.707 39.741 38.000 0.056 0.000 1.289 234 I HN 0.369 nan 8.210 nan 0.000 0.453 235 E N 7.159 127.456 120.200 0.161 0.000 2.176 235 E HA 0.344 4.692 4.350 -0.002 0.000 0.267 235 E C -0.638 176.048 176.600 0.143 0.000 0.893 235 E CA -0.922 55.558 56.400 0.134 0.000 0.761 235 E CB 1.711 31.459 29.700 0.081 0.000 1.133 235 E HN 0.474 nan 8.360 nan 0.000 0.409 236 R N 4.793 125.337 120.500 0.074 0.000 2.347 236 R HA 0.146 4.485 4.340 -0.002 0.000 0.304 236 R C 0.504 176.708 176.300 -0.161 0.000 1.072 236 R CA 0.109 56.084 56.100 -0.207 0.000 0.980 236 R CB 0.459 30.631 30.300 -0.214 0.000 0.986 236 R HN 0.692 nan 8.270 nan 0.000 0.448 237 L N 4.277 125.368 121.223 -0.221 0.000 2.470 237 L HA 0.226 4.564 4.340 -0.002 0.000 0.219 237 L C 0.274 177.062 176.870 -0.137 0.000 1.071 237 L CA 0.140 54.904 54.840 -0.126 0.000 0.850 237 L CB 0.156 42.150 42.059 -0.110 0.000 1.040 237 L HN 0.510 nan 8.230 nan 0.000 0.475 238 L N 0.000 121.086 121.223 -0.228 0.000 2.949 238 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 238 L CA 0.000 54.692 54.840 -0.247 0.000 0.813 238 L CB 0.000 41.867 42.059 -0.320 0.000 0.961 238 L HN 0.000 nan 8.230 nan 0.000 0.502