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 2e8x_1_A DATA FIRST_RESID 4 DATA SEQUENCE NKMEAKIDEL INNDPVWSSQ NESLISKPYN HILLKPGKNF RLNLIVQINR DATA SEQUENCE VMNLPKDQLA IVSQIVELLH NSSLLIDDIE DNAPLRRGQT TSHLIFGVPS DATA SEQUENCE TINTANYMYF RAMQLVSQLT TKEPLYHNLI TIFNEELINL HRGQGLDIYW DATA SEQUENCE RDFLPEIIPT QEMYLNMVMN KTGGLFRLTL RLMEALSPSX XXXXSLVPFI DATA SEQUENCE NLLGIIYQIR DDYLNLKDFQ MSXXKGFAED ITEGKLSFPI VHALNFTKTK DATA SEQUENCE GQTEQHNEIL RILLLRTSDK DIKLKLIQIL EFDTNSLAYT KNFINQLVNM DATA SEQUENCE IKND 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.510 175.510 0.001 0.000 1.280 4 N CA 0.000 53.050 53.050 0.000 0.000 0.885 4 N CB 0.000 38.487 38.487 0.000 0.000 1.341 5 K N 1.891 122.291 120.400 0.001 0.000 2.173 5 K HA 0.009 4.330 4.320 0.001 0.000 0.207 5 K C 1.864 178.465 176.600 0.001 0.000 1.046 5 K CA 1.360 57.648 56.287 0.001 0.000 0.929 5 K CB -0.148 32.352 32.500 0.001 0.000 0.720 5 K HN 0.250 nan 8.250 nan 0.000 0.453 6 M N 0.320 119.920 119.600 0.001 0.000 2.123 6 M HA -0.137 4.344 4.480 0.001 0.000 0.263 6 M C 2.022 178.323 176.300 0.001 0.000 1.069 6 M CA 1.952 57.253 55.300 0.001 0.000 1.133 6 M CB -0.429 32.172 32.600 0.001 0.000 1.356 6 M HN 0.365 nan 8.290 nan 0.000 0.415 7 E N 0.017 120.218 120.200 0.001 0.000 2.153 7 E HA -0.161 4.189 4.350 0.001 0.000 0.194 7 E C 1.697 178.298 176.600 0.001 0.000 0.988 7 E CA 1.322 57.722 56.400 0.001 0.000 0.811 7 E CB -0.073 29.627 29.700 0.001 0.000 0.746 7 E HN 0.549 nan 8.360 nan 0.000 0.466 8 A N 1.222 124.043 122.820 0.001 0.000 1.929 8 A HA -0.121 4.200 4.320 0.001 0.000 0.216 8 A C 2.055 179.641 177.584 0.002 0.000 1.176 8 A CA 1.412 53.450 52.037 0.001 0.000 0.628 8 A CB -0.237 18.764 19.000 0.001 0.000 0.816 8 A HN 0.157 nan 8.150 nan 0.000 0.444 9 K N -0.481 119.920 120.400 0.002 0.000 2.103 9 K HA 0.016 4.337 4.320 0.001 0.000 0.204 9 K C 1.663 178.265 176.600 0.003 0.000 1.052 9 K CA 0.964 57.253 56.287 0.003 0.000 0.945 9 K CB -0.166 32.336 32.500 0.003 0.000 0.722 9 K HN 0.334 nan 8.250 nan 0.000 0.443 10 I N 1.635 122.207 120.570 0.003 0.000 2.315 10 I HA -0.223 3.948 4.170 0.001 0.000 0.248 10 I C 2.022 178.141 176.117 0.003 0.000 1.117 10 I CA 1.561 62.862 61.300 0.003 0.000 1.404 10 I CB -0.877 37.124 38.000 0.002 0.000 1.071 10 I HN 0.221 nan 8.210 nan 0.000 0.419 11 D N 0.556 120.958 120.400 0.002 0.000 2.144 11 D HA -0.217 4.424 4.640 0.001 0.000 0.200 11 D C 2.188 178.490 176.300 0.003 0.000 0.978 11 D CA 1.061 55.062 54.000 0.002 0.000 0.833 11 D CB 0.130 40.931 40.800 0.001 0.000 0.961 11 D HN 0.282 nan 8.370 nan 0.000 0.470 12 E N -0.641 119.561 120.200 0.003 0.000 2.072 12 E HA -0.156 4.195 4.350 0.001 0.000 0.191 12 E C 2.088 178.692 176.600 0.006 0.000 0.985 12 E CA 0.403 56.806 56.400 0.004 0.000 0.801 12 E CB -0.088 29.615 29.700 0.005 0.000 0.750 12 E HN 0.272 nan 8.360 nan 0.000 0.452 13 L N 1.719 122.946 121.223 0.007 0.000 1.971 13 L HA -0.210 4.131 4.340 0.001 0.000 0.215 13 L C 2.436 179.310 176.870 0.007 0.000 1.072 13 L CA 1.955 56.800 54.840 0.009 0.000 0.758 13 L CB -0.619 41.446 42.059 0.009 0.000 0.889 13 L HN 0.339 nan 8.230 nan 0.000 0.433 14 I N -3.349 117.224 120.570 0.004 0.000 2.756 14 I HA -0.131 4.039 4.170 0.001 0.000 0.262 14 I C 1.196 177.313 176.117 0.002 0.000 1.225 14 I CA 1.284 62.585 61.300 0.002 0.000 1.472 14 I CB -0.616 37.384 38.000 0.000 0.000 1.094 14 I HN 0.305 nan 8.210 nan 0.000 0.454 15 N N 1.852 120.554 118.700 0.003 0.000 2.276 15 N HA 0.187 4.928 4.740 0.001 0.000 0.212 15 N C -0.480 175.032 175.510 0.004 0.000 1.127 15 N CA 0.079 53.130 53.050 0.002 0.000 0.834 15 N CB 0.181 38.669 38.487 0.002 0.000 1.014 15 N HN 0.491 nan 8.380 nan 0.000 0.491 16 N N 0.270 118.974 118.700 0.006 0.000 2.405 16 N HA 0.190 4.931 4.740 0.001 0.000 0.285 16 N C -1.128 174.388 175.510 0.011 0.000 1.262 16 N CA -0.458 52.597 53.050 0.009 0.000 0.773 16 N CB 1.812 40.306 38.487 0.013 0.000 1.490 16 N HN -0.094 nan 8.380 nan 0.000 0.486 17 D N 1.082 121.490 120.400 0.014 0.000 2.382 17 D HA 0.239 4.879 4.640 0.001 0.000 0.240 17 D C -2.009 174.307 176.300 0.027 0.000 1.146 17 D CA -0.491 53.519 54.000 0.016 0.000 0.897 17 D CB 0.088 40.900 40.800 0.020 0.000 1.197 17 D HN 0.177 nan 8.370 nan 0.000 0.432 18 P HA 0.014 nan 4.420 nan 0.000 0.265 18 P C -0.599 176.754 177.300 0.088 0.000 1.193 18 P CA -0.164 62.961 63.100 0.040 0.000 0.765 18 P CB 0.520 32.227 31.700 0.011 0.000 0.823 19 V N 4.917 124.894 119.914 0.104 0.000 2.470 19 V HA 0.139 4.260 4.120 0.001 0.000 0.276 19 V C -0.184 176.068 176.094 0.263 0.000 1.040 19 V CA -0.000 62.380 62.300 0.133 0.000 1.008 19 V CB -0.045 31.826 31.823 0.080 0.000 0.990 19 V HN 0.618 nan 8.190 nan 0.000 0.477 20 W N 5.621 126.917 121.300 -0.008 0.000 2.900 20 W HA 0.555 5.215 4.660 0.001 0.000 0.336 20 W C -0.168 176.349 176.519 -0.002 0.000 1.064 20 W CA -0.698 56.642 57.345 -0.009 0.000 1.237 20 W CB 2.311 31.769 29.460 -0.003 0.000 1.391 20 W HN 0.647 nan 8.180 nan 0.000 0.468 21 S N 1.511 116.893 115.700 -0.530 0.000 2.681 21 S HA 0.315 4.785 4.470 0.001 0.000 0.299 21 S C 1.022 175.304 174.600 -0.531 0.000 1.113 21 S CA -0.002 57.957 58.200 -0.401 0.000 1.013 21 S CB 1.732 64.753 63.200 -0.299 0.000 1.076 21 S HN 0.512 nan 8.310 nan 0.000 0.534 22 S N 0.684 116.235 115.700 -0.249 0.000 2.419 22 S HA -0.173 4.298 4.470 0.001 0.000 0.233 22 S C 1.573 176.052 174.600 -0.201 0.000 1.016 22 S CA 0.966 59.068 58.200 -0.163 0.000 0.974 22 S CB -0.689 62.470 63.200 -0.069 0.000 0.786 22 S HN 0.678 nan 8.310 nan 0.000 0.492 23 Q N 2.178 121.835 119.800 -0.237 0.000 2.020 23 Q HA 0.035 4.375 4.340 0.001 0.000 0.202 23 Q C 2.176 178.000 176.000 -0.293 0.000 0.982 23 Q CA 1.706 57.385 55.803 -0.207 0.000 0.838 23 Q CB -0.588 28.039 28.738 -0.186 0.000 0.899 23 Q HN 0.545 nan 8.270 nan 0.000 0.423 24 N N 0.281 118.656 118.700 -0.542 0.000 2.069 24 N HA -0.192 4.549 4.740 0.001 0.000 0.191 24 N C 1.682 176.876 175.510 -0.526 0.000 1.031 24 N CA 1.356 53.930 53.050 -0.793 0.000 0.852 24 N CB -0.348 37.039 38.487 -1.834 0.000 1.018 24 N HN 0.228 nan 8.380 nan 0.000 0.423 25 E N 0.918 120.831 120.200 -0.478 0.000 2.070 25 E HA -0.122 4.229 4.350 0.001 0.000 0.197 25 E C 2.010 178.664 176.600 0.090 0.000 1.004 25 E CA 1.276 57.758 56.400 0.137 0.000 0.805 25 E CB -0.564 29.244 29.700 0.181 0.000 0.744 25 E HN 0.139 nan 8.360 nan 0.000 0.451 26 S N -0.736 114.952 115.700 -0.021 0.000 2.351 26 S HA -0.133 4.338 4.470 0.001 0.000 0.220 26 S C 1.906 176.497 174.600 -0.014 0.000 1.035 26 S CA 1.465 59.661 58.200 -0.007 0.000 1.031 26 S CB -0.451 62.725 63.200 -0.039 0.000 0.928 26 S HN 0.341 nan 8.310 nan 0.000 0.433 27 L N 1.459 122.651 121.223 -0.052 0.000 2.079 27 L HA -0.119 4.221 4.340 0.001 0.000 0.210 27 L C 2.269 179.128 176.870 -0.018 0.000 1.081 27 L CA 1.558 56.373 54.840 -0.041 0.000 0.752 27 L CB -0.760 41.266 42.059 -0.055 0.000 0.896 27 L HN 0.527 nan 8.230 nan 0.000 0.433 28 I N -4.352 116.241 120.570 0.038 0.000 3.684 28 I HA 0.027 4.198 4.170 0.001 0.000 0.304 28 I C 1.572 177.719 176.117 0.050 0.000 1.278 28 I CA 0.432 61.758 61.300 0.043 0.000 1.272 28 I CB 0.087 38.126 38.000 0.064 0.000 1.029 28 I HN -0.013 nan 8.210 nan 0.000 0.458 29 S N 0.877 116.616 115.700 0.064 0.000 2.575 29 S HA 0.141 4.611 4.470 0.001 0.000 0.215 29 S C 1.618 176.218 174.600 -0.000 0.000 0.966 29 S CA -0.114 58.145 58.200 0.099 0.000 0.911 29 S CB -0.045 63.242 63.200 0.146 0.000 0.780 29 S HN 0.450 nan 8.310 nan 0.000 0.514 30 K N 1.832 122.128 120.400 -0.173 0.000 2.034 30 K HA -0.156 4.165 4.320 0.001 0.000 0.214 30 K C -0.964 175.232 176.600 -0.674 0.000 1.051 30 K CA 1.754 57.756 56.287 -0.476 0.000 0.931 30 K CB -1.338 30.670 32.500 -0.821 0.000 0.715 30 K HN 0.253 nan 8.250 nan 0.000 0.446 31 P HA -0.186 nan 4.420 nan 0.000 0.216 31 P C 1.094 178.435 177.300 0.068 0.000 1.150 31 P CA 1.192 64.151 63.100 -0.235 0.000 0.837 31 P CB -0.026 31.668 31.700 -0.011 0.000 0.786 32 Y N 0.465 120.744 120.300 -0.034 0.000 2.184 32 Y HA -0.119 4.432 4.550 0.001 0.000 0.290 32 Y C 1.978 177.896 175.900 0.029 0.000 1.129 32 Y CA 1.436 59.545 58.100 0.016 0.000 1.144 32 Y CB -0.801 37.668 38.460 0.015 0.000 0.995 32 Y HN -0.154 nan 8.280 nan 0.000 0.513 33 N N -0.404 118.350 118.700 0.090 0.000 2.205 33 N HA -0.245 4.496 4.740 0.001 0.000 0.186 33 N C 1.712 177.219 175.510 -0.004 0.000 1.015 33 N CA 1.745 54.809 53.050 0.024 0.000 0.862 33 N CB -0.754 37.774 38.487 0.068 0.000 0.986 33 N HN 0.569 nan 8.380 nan 0.000 0.429 34 H N 0.649 119.716 119.070 -0.006 0.000 2.353 34 H HA 0.082 4.638 4.556 0.001 0.000 0.300 34 H C 2.000 177.320 175.328 -0.013 0.000 1.090 34 H CA 1.297 57.387 56.048 0.069 0.000 1.327 34 H CB -0.321 29.610 29.762 0.282 0.000 1.383 34 H HN 0.194 nan 8.280 nan 0.000 0.508 35 I N -0.097 120.372 120.570 -0.168 0.000 2.830 35 I HA -0.142 4.029 4.170 0.001 0.000 0.263 35 I C 1.474 177.417 176.117 -0.291 0.000 1.230 35 I CA 0.470 61.616 61.300 -0.257 0.000 1.480 35 I CB 0.003 37.899 38.000 -0.173 0.000 1.095 35 I HN 0.330 nan 8.210 nan 0.000 0.455 36 L N 0.108 121.141 121.223 -0.318 0.000 2.191 36 L HA -0.223 4.117 4.340 0.001 0.000 0.212 36 L C 2.362 179.144 176.870 -0.147 0.000 1.103 36 L CA 1.032 55.728 54.840 -0.239 0.000 0.769 36 L CB -0.424 41.517 42.059 -0.197 0.000 0.908 36 L HN 0.315 nan 8.230 nan 0.000 0.438 37 L N -0.367 120.757 121.223 -0.166 0.000 2.012 37 L HA -0.200 4.141 4.340 0.001 0.000 0.210 37 L C 1.169 177.983 176.870 -0.094 0.000 1.073 37 L CA 1.060 55.827 54.840 -0.122 0.000 0.748 37 L CB -0.722 41.242 42.059 -0.158 0.000 0.891 37 L HN 0.170 nan 8.230 nan 0.000 0.431 38 K N 0.870 121.197 120.400 -0.121 0.000 2.559 38 K HA -0.041 4.280 4.320 0.001 0.000 0.279 38 K C -1.929 174.658 176.600 -0.022 0.000 0.967 38 K CA -0.807 55.438 56.287 -0.070 0.000 1.000 38 K CB -0.215 32.235 32.500 -0.083 0.000 0.890 38 K HN 0.073 nan 8.250 nan 0.000 0.501 39 P HA 0.122 nan 4.420 nan 0.000 0.323 39 P C 0.495 177.848 177.300 0.090 0.000 1.309 39 P CA 0.054 63.190 63.100 0.059 0.000 0.739 39 P CB 0.517 32.262 31.700 0.075 0.000 1.454 40 G N -0.917 107.982 108.800 0.165 0.000 2.268 40 G HA2 -0.305 3.655 3.960 0.001 0.000 0.240 40 G HA3 -0.305 3.655 3.960 0.001 0.000 0.240 40 G C 1.260 176.320 174.900 0.268 0.000 1.010 40 G CA 0.686 45.914 45.100 0.214 0.000 0.618 40 G HN 0.638 nan 8.290 nan 0.000 0.516 41 K N 0.633 121.134 120.400 0.169 0.000 2.173 41 K HA -0.147 4.174 4.320 0.001 0.000 0.207 41 K C 2.207 178.860 176.600 0.089 0.000 1.046 41 K CA 1.889 58.242 56.287 0.111 0.000 0.929 41 K CB -0.205 32.336 32.500 0.069 0.000 0.720 41 K HN 0.488 nan 8.250 nan 0.000 0.453 42 N N -0.310 118.444 118.700 0.090 0.000 2.300 42 N HA -0.077 4.663 4.740 0.001 0.000 0.179 42 N C 1.518 176.946 175.510 -0.136 0.000 1.016 42 N CA 0.986 53.997 53.050 -0.066 0.000 0.876 42 N CB -0.187 38.190 38.487 -0.184 0.000 0.979 42 N HN 0.151 nan 8.380 nan 0.000 0.432 43 F N 1.703 121.658 119.950 0.008 0.000 2.186 43 F HA 0.060 4.587 4.527 0.001 0.000 0.299 43 F C 2.457 178.247 175.800 -0.017 0.000 1.090 43 F CA 0.708 58.714 58.000 0.009 0.000 1.307 43 F CB -0.254 38.761 39.000 0.026 0.000 1.019 43 F HN -0.088 nan 8.300 nan 0.000 0.489 44 R N -0.126 120.453 120.500 0.131 0.000 2.096 44 R HA -0.157 4.184 4.340 0.001 0.000 0.235 44 R C 2.158 178.450 176.300 -0.014 0.000 1.127 44 R CA 1.299 57.396 56.100 -0.005 0.000 0.968 44 R CB -0.781 29.478 30.300 -0.068 0.000 0.861 44 R HN 0.270 nan 8.270 nan 0.000 0.440 45 L N 1.265 122.485 121.223 -0.006 0.000 2.072 45 L HA -0.124 4.217 4.340 0.001 0.000 0.205 45 L C 1.897 178.754 176.870 -0.022 0.000 1.079 45 L CA 1.720 56.549 54.840 -0.018 0.000 0.752 45 L CB -0.523 41.521 42.059 -0.025 0.000 0.906 45 L HN 0.066 nan 8.230 nan 0.000 0.436 46 N N -0.586 118.091 118.700 -0.037 0.000 2.166 46 N HA -0.243 4.498 4.740 0.001 0.000 0.186 46 N C 1.805 177.324 175.510 0.014 0.000 1.019 46 N CA 1.787 54.813 53.050 -0.039 0.000 0.856 46 N CB -0.331 38.094 38.487 -0.102 0.000 0.993 46 N HN 0.383 nan 8.380 nan 0.000 0.426 47 L N 0.290 121.537 121.223 0.041 0.000 2.093 47 L HA 0.115 4.456 4.340 0.001 0.000 0.208 47 L C 1.945 178.840 176.870 0.043 0.000 1.085 47 L CA 1.322 56.201 54.840 0.065 0.000 0.755 47 L CB -0.394 41.704 42.059 0.065 0.000 0.904 47 L HN 0.267 nan 8.230 nan 0.000 0.435 48 I N -1.707 118.870 120.570 0.012 0.000 2.315 48 I HA -0.248 3.923 4.170 0.001 0.000 0.248 48 I C 2.311 178.435 176.117 0.012 0.000 1.117 48 I CA 0.957 62.261 61.300 0.007 0.000 1.404 48 I CB -0.301 37.694 38.000 -0.008 0.000 1.071 48 I HN 0.091 nan 8.210 nan 0.000 0.419 49 V N 0.337 120.254 119.914 0.006 0.000 2.358 49 V HA -0.234 3.886 4.120 0.001 0.000 0.246 49 V C 2.525 178.624 176.094 0.009 0.000 1.047 49 V CA 1.563 63.864 62.300 0.002 0.000 1.035 49 V CB -0.504 31.313 31.823 -0.010 0.000 0.658 49 V HN 0.420 nan 8.190 nan 0.000 0.452 50 Q N -0.358 119.455 119.800 0.020 0.000 2.050 50 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 50 Q C 2.230 178.244 176.000 0.023 0.000 0.980 50 Q CA 1.822 57.640 55.803 0.026 0.000 0.840 50 Q CB -0.435 28.333 28.738 0.050 0.000 0.898 50 Q HN 0.588 nan 8.270 nan 0.000 0.424 51 I N 1.156 121.749 120.570 0.039 0.000 2.335 51 I HA -0.278 3.892 4.170 0.001 0.000 0.251 51 I C 2.222 178.347 176.117 0.014 0.000 1.129 51 I CA 0.925 62.245 61.300 0.034 0.000 1.402 51 I CB -0.402 37.634 38.000 0.060 0.000 1.069 51 I HN 0.308 nan 8.210 nan 0.000 0.424 52 N N 1.017 119.725 118.700 0.012 0.000 2.364 52 N HA -0.162 4.578 4.740 0.001 0.000 0.183 52 N C 1.918 177.427 175.510 -0.001 0.000 1.022 52 N CA 0.570 53.623 53.050 0.006 0.000 0.883 52 N CB 0.096 38.586 38.487 0.005 0.000 0.965 52 N HN 0.312 nan 8.380 nan 0.000 0.438 53 R N -0.089 120.409 120.500 -0.004 0.000 2.200 53 R HA -0.080 4.261 4.340 0.001 0.000 0.234 53 R C 1.904 178.195 176.300 -0.014 0.000 1.127 53 R CA 0.810 56.905 56.100 -0.009 0.000 0.989 53 R CB 0.108 30.401 30.300 -0.011 0.000 0.869 53 R HN 0.131 nan 8.270 nan 0.000 0.459 54 V N -0.240 119.664 119.914 -0.017 0.000 2.575 54 V HA -0.082 4.039 4.120 0.001 0.000 0.242 54 V C 1.928 178.014 176.094 -0.013 0.000 1.045 54 V CA 1.012 63.298 62.300 -0.023 0.000 1.065 54 V CB -0.021 31.780 31.823 -0.037 0.000 0.717 54 V HN 0.219 nan 8.190 nan 0.000 0.467 55 M N -0.143 119.455 119.600 -0.005 0.000 2.419 55 M HA 0.127 4.608 4.480 0.001 0.000 0.264 55 M C 0.534 176.835 176.300 0.001 0.000 1.082 55 M CA 0.438 55.739 55.300 0.001 0.000 1.119 55 M CB -1.074 31.531 32.600 0.008 0.000 1.398 55 M HN 0.445 nan 8.290 nan 0.000 0.453 56 N N 1.950 120.649 118.700 -0.000 0.000 2.688 56 N HA -0.174 4.567 4.740 0.001 0.000 0.258 56 N C -0.796 174.715 175.510 0.003 0.000 1.016 56 N CA 0.495 53.545 53.050 0.000 0.000 0.747 56 N CB -1.770 36.716 38.487 -0.001 0.000 0.895 56 N HN 0.410 nan 8.380 nan 0.000 0.543 57 L N 0.868 122.094 121.223 0.005 0.000 2.375 57 L HA 0.430 4.771 4.340 0.001 0.000 0.271 57 L C -1.350 175.523 176.870 0.005 0.000 1.107 57 L CA -1.495 53.349 54.840 0.007 0.000 0.806 57 L CB 0.724 42.788 42.059 0.009 0.000 1.146 57 L HN -0.052 nan 8.230 nan 0.000 0.447 58 P HA 0.099 nan 4.420 nan 0.000 0.271 58 P C -0.198 177.105 177.300 0.005 0.000 1.218 58 P CA -0.393 62.709 63.100 0.005 0.000 0.780 58 P CB 0.964 32.668 31.700 0.005 0.000 0.901 59 K N 0.783 121.185 120.400 0.003 0.000 2.211 59 K HA -0.168 4.152 4.320 0.001 0.000 0.204 59 K C 1.218 177.821 176.600 0.005 0.000 1.047 59 K CA 1.641 57.929 56.287 0.003 0.000 0.935 59 K CB -0.214 32.287 32.500 0.001 0.000 0.728 59 K HN 0.434 nan 8.250 nan 0.000 0.452 60 D N 0.774 121.177 120.400 0.005 0.000 2.078 60 D HA -0.172 4.469 4.640 0.001 0.000 0.193 60 D C 1.936 178.241 176.300 0.008 0.000 0.990 60 D CA 1.216 55.220 54.000 0.007 0.000 0.827 60 D CB -0.198 40.605 40.800 0.006 0.000 0.975 60 D HN 0.185 nan 8.370 nan 0.000 0.451 61 Q N -0.418 119.388 119.800 0.010 0.000 2.084 61 Q HA -0.125 4.216 4.340 0.001 0.000 0.202 61 Q C 2.247 178.254 176.000 0.012 0.000 0.978 61 Q CA 0.549 56.359 55.803 0.012 0.000 0.844 61 Q CB -0.185 28.561 28.738 0.013 0.000 0.898 61 Q HN 0.181 nan 8.270 nan 0.000 0.426 62 L N 0.452 121.681 121.223 0.010 0.000 2.042 62 L HA -0.199 4.141 4.340 0.001 0.000 0.210 62 L C 2.156 179.031 176.870 0.009 0.000 1.076 62 L CA 2.013 56.859 54.840 0.009 0.000 0.749 62 L CB -0.559 41.503 42.059 0.006 0.000 0.893 62 L HN 0.141 nan 8.230 nan 0.000 0.432 63 A N -0.453 122.373 122.820 0.009 0.000 1.933 63 A HA -0.185 4.136 4.320 0.001 0.000 0.218 63 A C 2.251 179.844 177.584 0.014 0.000 1.175 63 A CA 2.045 54.089 52.037 0.011 0.000 0.628 63 A CB -0.826 18.180 19.000 0.010 0.000 0.814 63 A HN 0.510 nan 8.150 nan 0.000 0.444 64 I N -0.373 120.206 120.570 0.014 0.000 2.439 64 I HA -0.159 4.012 4.170 0.001 0.000 0.251 64 I C 2.185 178.314 176.117 0.020 0.000 1.139 64 I CA 0.820 62.129 61.300 0.015 0.000 1.438 64 I CB -0.244 37.763 38.000 0.013 0.000 1.085 64 I HN 0.143 nan 8.210 nan 0.000 0.427 65 V N -0.202 119.724 119.914 0.019 0.000 2.427 65 V HA -0.250 3.871 4.120 0.001 0.000 0.248 65 V C 2.564 178.671 176.094 0.021 0.000 1.051 65 V CA 1.931 64.244 62.300 0.023 0.000 1.048 65 V CB -0.468 31.366 31.823 0.018 0.000 0.666 65 V HN 0.383 nan 8.190 nan 0.000 0.456 66 S N -0.773 114.937 115.700 0.016 0.000 2.356 66 S HA -0.275 4.196 4.470 0.001 0.000 0.223 66 S C 2.085 176.704 174.600 0.031 0.000 1.032 66 S CA 1.898 60.107 58.200 0.015 0.000 1.005 66 S CB -0.216 62.991 63.200 0.012 0.000 0.867 66 S HN 0.672 nan 8.310 nan 0.000 0.449 67 Q N 0.108 119.929 119.800 0.035 0.000 2.096 67 Q HA -0.116 4.224 4.340 0.001 0.000 0.204 67 Q C 2.163 178.197 176.000 0.056 0.000 0.982 67 Q CA 1.763 57.593 55.803 0.046 0.000 0.850 67 Q CB -0.304 28.453 28.738 0.032 0.000 0.901 67 Q HN 0.584 nan 8.270 nan 0.000 0.422 68 I N -0.391 120.211 120.570 0.053 0.000 2.113 68 I HA -0.281 3.889 4.170 0.001 0.000 0.238 68 I C 2.261 178.438 176.117 0.100 0.000 1.070 68 I CA 0.943 62.292 61.300 0.083 0.000 1.332 68 I CB -0.339 37.717 38.000 0.093 0.000 1.044 68 I HN 0.049 nan 8.210 nan 0.000 0.402 69 V N 0.674 120.627 119.914 0.065 0.000 2.332 69 V HA -0.264 3.857 4.120 0.001 0.000 0.248 69 V C 2.540 178.675 176.094 0.068 0.000 1.055 69 V CA 1.781 64.101 62.300 0.032 0.000 1.038 69 V CB -0.586 31.224 31.823 -0.022 0.000 0.651 69 V HN 0.402 nan 8.190 nan 0.000 0.450 70 E N -0.216 120.036 120.200 0.086 0.000 2.077 70 E HA -0.173 4.178 4.350 0.001 0.000 0.193 70 E C 2.197 178.926 176.600 0.214 0.000 0.989 70 E CA 1.152 57.637 56.400 0.143 0.000 0.800 70 E CB -0.382 29.395 29.700 0.129 0.000 0.746 70 E HN 0.507 nan 8.360 nan 0.000 0.452 71 L N 0.437 121.771 121.223 0.185 0.000 2.017 71 L HA -0.178 4.162 4.340 0.001 0.000 0.208 71 L C 2.588 179.576 176.870 0.197 0.000 1.073 71 L CA 0.855 55.803 54.840 0.180 0.000 0.745 71 L CB -0.361 41.718 42.059 0.034 0.000 0.894 71 L HN 0.122 nan 8.230 nan 0.000 0.432 72 L N -1.250 120.083 121.223 0.184 0.000 2.017 72 L HA -0.281 4.060 4.340 0.001 0.000 0.208 72 L C 2.683 179.689 176.870 0.227 0.000 1.073 72 L CA 1.364 56.326 54.840 0.203 0.000 0.745 72 L CB -0.752 41.349 42.059 0.070 0.000 0.894 72 L HN 0.362 nan 8.230 nan 0.000 0.432 73 H N 0.670 119.780 119.070 0.067 0.000 2.293 73 H HA -0.129 4.428 4.556 0.001 0.000 0.300 73 H C 2.146 177.515 175.328 0.068 0.000 1.082 73 H CA 1.871 57.936 56.048 0.028 0.000 1.308 73 H CB -0.044 29.704 29.762 -0.022 0.000 1.375 73 H HN 0.189 nan 8.280 nan 0.000 0.495 74 N N -0.128 118.624 118.700 0.086 0.000 2.149 74 N HA -0.128 4.612 4.740 0.001 0.000 0.188 74 N C 2.067 177.618 175.510 0.069 0.000 1.019 74 N CA 1.372 54.422 53.050 0.000 0.000 0.857 74 N CB -0.360 38.143 38.487 0.026 0.000 0.997 74 N HN 0.285 nan 8.380 nan 0.000 0.426 75 S N 0.304 116.102 115.700 0.164 0.000 2.368 75 S HA -0.025 4.446 4.470 0.001 0.000 0.224 75 S C 2.175 176.785 174.600 0.017 0.000 1.029 75 S CA 0.650 58.873 58.200 0.039 0.000 0.988 75 S CB -0.197 62.898 63.200 -0.174 0.000 0.838 75 S HN 0.279 nan 8.310 nan 0.000 0.462 76 S N 1.412 117.190 115.700 0.130 0.000 2.374 76 S HA -0.022 4.449 4.470 0.001 0.000 0.227 76 S C 1.743 176.344 174.600 0.001 0.000 1.037 76 S CA 1.016 59.284 58.200 0.113 0.000 1.024 76 S CB -0.400 62.841 63.200 0.068 0.000 0.861 76 S HN 0.374 nan 8.310 nan 0.000 0.456 77 L N 0.721 121.898 121.223 -0.076 0.000 2.056 77 L HA -0.061 4.280 4.340 0.001 0.000 0.207 77 L C 2.245 179.102 176.870 -0.022 0.000 1.078 77 L CA 0.869 55.653 54.840 -0.094 0.000 0.749 77 L CB -0.568 41.377 42.059 -0.190 0.000 0.901 77 L HN 0.308 nan 8.230 nan 0.000 0.433 78 L N -0.415 120.811 121.223 0.004 0.000 2.012 78 L HA -0.271 4.069 4.340 0.001 0.000 0.210 78 L C 2.569 179.459 176.870 0.032 0.000 1.073 78 L CA 1.241 56.112 54.840 0.052 0.000 0.748 78 L CB -0.391 41.710 42.059 0.070 0.000 0.891 78 L HN 0.256 nan 8.230 nan 0.000 0.431 79 I N -0.213 120.363 120.570 0.010 0.000 2.233 79 I HA -0.267 3.903 4.170 0.001 0.000 0.243 79 I C 2.230 178.335 176.117 -0.020 0.000 1.093 79 I CA 1.635 62.938 61.300 0.004 0.000 1.380 79 I CB -1.008 37.021 38.000 0.049 0.000 1.067 79 I HN 0.325 nan 8.210 nan 0.000 0.413 80 D N 1.267 121.660 120.400 -0.012 0.000 2.133 80 D HA -0.247 4.394 4.640 0.001 0.000 0.195 80 D C 1.614 177.893 176.300 -0.035 0.000 0.997 80 D CA 1.494 55.480 54.000 -0.023 0.000 0.840 80 D CB 0.101 40.890 40.800 -0.018 0.000 0.947 80 D HN 0.195 nan 8.370 nan 0.000 0.452 81 D N -0.490 119.896 120.400 -0.022 0.000 2.264 81 D HA -0.078 4.562 4.640 0.001 0.000 0.208 81 D C 2.104 178.294 176.300 -0.183 0.000 0.966 81 D CA 0.442 54.435 54.000 -0.011 0.000 0.864 81 D CB -0.024 40.841 40.800 0.108 0.000 0.933 81 D HN 0.423 nan 8.370 nan 0.000 0.499 82 I N 0.904 121.301 120.570 -0.288 0.000 2.233 82 I HA -0.184 3.987 4.170 0.001 0.000 0.243 82 I C 2.209 178.173 176.117 -0.255 0.000 1.093 82 I CA 0.908 61.904 61.300 -0.507 0.000 1.380 82 I CB -0.061 37.761 38.000 -0.297 0.000 1.067 82 I HN -0.118 nan 8.210 nan 0.000 0.413 83 E N 0.605 120.723 120.200 -0.136 0.000 2.160 83 E HA -0.237 4.113 4.350 0.001 0.000 0.195 83 E C 0.933 177.491 176.600 -0.071 0.000 0.991 83 E CA 1.273 57.626 56.400 -0.079 0.000 0.810 83 E CB -0.011 29.663 29.700 -0.043 0.000 0.742 83 E HN 0.451 nan 8.360 nan 0.000 0.466 84 D N -0.336 120.023 120.400 -0.068 0.000 2.349 84 D HA -0.010 4.631 4.640 0.001 0.000 0.214 84 D C -0.075 176.201 176.300 -0.039 0.000 1.063 84 D CA 0.050 54.025 54.000 -0.043 0.000 0.847 84 D CB -0.157 40.630 40.800 -0.021 0.000 0.933 84 D HN 0.125 nan 8.370 nan 0.000 0.513 85 N N 0.234 118.897 118.700 -0.061 0.000 2.727 85 N HA -0.235 4.506 4.740 0.001 0.000 0.249 85 N C -0.628 174.910 175.510 0.048 0.000 1.048 85 N CA 0.111 53.154 53.050 -0.012 0.000 0.714 85 N CB -0.581 37.896 38.487 -0.017 0.000 0.959 85 N HN 0.156 nan 8.380 nan 0.000 0.544 86 A N 1.035 123.904 122.820 0.082 0.000 2.362 86 A HA 0.389 4.710 4.320 0.001 0.000 0.276 86 A C -0.868 176.774 177.584 0.096 0.000 1.153 86 A CA -1.065 51.011 52.037 0.066 0.000 0.813 86 A CB 0.690 19.717 19.000 0.046 0.000 1.081 86 A HN 0.332 nan 8.150 nan 0.000 0.507 87 P HA 0.103 nan 4.420 nan 0.000 0.230 87 P C -0.118 177.123 177.300 -0.097 0.000 1.168 87 P CA 0.720 63.775 63.100 -0.075 0.000 0.793 87 P CB 0.208 31.849 31.700 -0.098 0.000 0.851 88 L N -1.228 119.934 121.223 -0.101 0.000 2.415 88 L HA 0.652 4.993 4.340 0.001 0.000 0.256 88 L C -0.304 176.531 176.870 -0.058 0.000 1.010 88 L CA -1.131 53.654 54.840 -0.092 0.000 0.826 88 L CB 2.469 44.431 42.059 -0.161 0.000 1.405 88 L HN -0.325 nan 8.230 nan 0.000 0.410 89 R N 1.581 122.064 120.500 -0.028 0.000 2.510 89 R HA 0.492 4.832 4.340 0.001 0.000 0.287 89 R C -0.993 175.297 176.300 -0.016 0.000 1.084 89 R CA -0.621 55.470 56.100 -0.016 0.000 0.934 89 R CB 0.874 31.174 30.300 0.001 0.000 1.201 89 R HN 0.475 nan 8.270 nan 0.000 0.431 90 R N 3.503 123.999 120.500 -0.007 0.000 3.264 90 R HA -0.163 4.178 4.340 0.001 0.000 0.251 90 R C 0.530 176.834 176.300 0.007 0.000 0.971 90 R CA 1.144 57.245 56.100 0.003 0.000 0.658 90 R CB -2.142 28.152 30.300 -0.009 0.000 1.095 90 R HN 1.317 nan 8.270 nan 0.000 0.443 91 G N -0.619 108.191 108.800 0.016 0.000 2.200 91 G HA2 -0.400 3.560 3.960 0.001 0.000 0.267 91 G HA3 -0.400 3.560 3.960 0.001 0.000 0.267 91 G C 0.152 175.062 174.900 0.017 0.000 0.993 91 G CA 1.355 46.473 45.100 0.029 0.000 0.701 91 G HN 0.565 nan 8.290 nan 0.000 0.524 92 Q N -0.406 119.397 119.800 0.005 0.000 2.351 92 Q HA 0.691 5.031 4.340 0.001 0.000 0.273 92 Q C 0.310 176.336 176.000 0.044 0.000 1.077 92 Q CA -0.247 55.571 55.803 0.026 0.000 0.843 92 Q CB 1.154 29.895 28.738 0.004 0.000 1.367 92 Q HN 0.132 nan 8.270 nan 0.000 0.449 93 T N 2.177 116.771 114.554 0.066 0.000 2.928 93 T HA 0.203 4.554 4.350 0.001 0.000 0.305 93 T C -0.310 174.435 174.700 0.074 0.000 1.035 93 T CA 0.290 62.392 62.100 0.003 0.000 1.145 93 T CB -0.093 68.725 68.868 -0.082 0.000 0.963 93 T HN 0.731 nan 8.240 nan 0.000 0.545 94 T N 1.816 116.347 114.554 -0.039 0.000 2.930 94 T HA 0.099 4.450 4.350 0.001 0.000 0.306 94 T C 1.625 176.268 174.700 -0.095 0.000 1.045 94 T CA -0.753 61.344 62.100 -0.004 0.000 1.134 94 T CB 0.688 69.540 68.868 -0.027 0.000 0.961 94 T HN 0.420 nan 8.240 nan 0.000 0.545 95 S N 1.894 117.664 115.700 0.117 0.000 2.380 95 S HA -0.233 4.237 4.470 0.001 0.000 0.229 95 S C 1.780 176.405 174.600 0.042 0.000 1.043 95 S CA 1.986 60.261 58.200 0.126 0.000 1.038 95 S CB -0.791 62.641 63.200 0.386 0.000 0.872 95 S HN 1.081 nan 8.310 nan 0.000 0.456 96 H N 0.695 119.800 119.070 0.058 0.000 2.456 96 H HA 0.123 4.679 4.556 0.001 0.000 0.296 96 H C 1.696 177.003 175.328 -0.035 0.000 1.079 96 H CA 1.117 57.186 56.048 0.035 0.000 1.322 96 H CB -0.520 29.261 29.762 0.033 0.000 1.388 96 H HN 0.308 nan 8.280 nan 0.000 0.538 97 L N -0.308 120.552 121.223 -0.605 0.000 2.313 97 L HA 0.028 4.369 4.340 0.001 0.000 0.214 97 L C 1.888 178.554 176.870 -0.340 0.000 1.119 97 L CA 0.610 55.205 54.840 -0.408 0.000 0.809 97 L CB -0.090 41.717 42.059 -0.420 0.000 0.933 97 L HN 0.349 nan 8.230 nan 0.000 0.449 98 I N -1.639 118.651 120.570 -0.468 0.000 2.512 98 I HA -0.114 4.057 4.170 0.001 0.000 0.247 98 I C 1.507 177.185 176.117 -0.731 0.000 1.094 98 I CA 1.040 61.918 61.300 -0.703 0.000 1.427 98 I CB 0.062 37.343 38.000 -1.198 0.000 1.149 98 I HN 0.014 nan 8.210 nan 0.000 0.438 99 F N 0.922 120.813 119.950 -0.098 0.000 2.749 99 F HA 0.444 4.972 4.527 0.001 0.000 0.300 99 F C 1.105 176.900 175.800 -0.008 0.000 1.103 99 F CA 0.180 58.156 58.000 -0.041 0.000 1.342 99 F CB -0.036 38.953 39.000 -0.018 0.000 1.098 99 F HN 0.084 nan 8.300 nan 0.000 0.586 100 G N 0.204 109.055 108.800 0.085 0.000 2.675 100 G HA2 -0.147 3.813 3.960 0.001 0.000 0.686 100 G HA3 -0.147 3.813 3.960 0.001 0.000 0.686 100 G C 0.293 175.283 174.900 0.150 0.000 1.215 100 G CA -0.628 44.530 45.100 0.096 0.000 0.777 100 G HN -0.116 nan 8.290 nan 0.000 0.638 101 V N 2.292 122.288 119.914 0.137 0.000 2.343 101 V HA -0.117 4.003 4.120 0.001 0.000 0.247 101 V C 0.632 176.778 176.094 0.088 0.000 1.051 101 V CA 2.905 65.277 62.300 0.119 0.000 1.036 101 V CB -1.112 30.750 31.823 0.066 0.000 0.654 101 V HN 0.669 nan 8.190 nan 0.000 0.451 102 P HA -0.099 nan 4.420 nan 0.000 0.213 102 P C 2.009 179.349 177.300 0.067 0.000 1.170 102 P CA 1.778 64.914 63.100 0.061 0.000 0.898 102 P CB -0.139 31.591 31.700 0.051 0.000 0.787 103 S N -1.114 114.636 115.700 0.085 0.000 2.399 103 S HA -0.124 4.347 4.470 0.001 0.000 0.231 103 S C 1.885 176.536 174.600 0.085 0.000 1.022 103 S CA 1.789 60.036 58.200 0.079 0.000 0.983 103 S CB -1.372 61.886 63.200 0.097 0.000 0.803 103 S HN 0.291 nan 8.310 nan 0.000 0.480 104 T N 2.352 116.980 114.554 0.124 0.000 2.812 104 T HA 0.132 4.482 4.350 0.001 0.000 0.264 104 T C 1.739 176.488 174.700 0.080 0.000 1.042 104 T CA 0.766 62.945 62.100 0.131 0.000 1.140 104 T CB -0.266 68.721 68.868 0.198 0.000 0.870 104 T HN 0.307 nan 8.240 nan 0.000 0.445 105 I N 1.540 122.149 120.570 0.065 0.000 2.179 105 I HA -0.185 3.986 4.170 0.001 0.000 0.242 105 I C 2.584 178.725 176.117 0.040 0.000 1.088 105 I CA 1.279 62.604 61.300 0.043 0.000 1.357 105 I CB -0.392 37.634 38.000 0.045 0.000 1.051 105 I HN 0.238 nan 8.210 nan 0.000 0.409 106 N N 0.471 119.197 118.700 0.045 0.000 2.084 106 N HA -0.166 4.575 4.740 0.001 0.000 0.190 106 N C 1.726 177.268 175.510 0.054 0.000 1.030 106 N CA 2.081 55.154 53.050 0.039 0.000 0.849 106 N CB -0.068 38.427 38.487 0.014 0.000 1.012 106 N HN 0.148 nan 8.380 nan 0.000 0.423 107 T N -0.162 114.426 114.554 0.056 0.000 2.746 107 T HA -0.074 4.276 4.350 0.001 0.000 0.267 107 T C 1.848 176.593 174.700 0.075 0.000 1.039 107 T CA 1.299 63.460 62.100 0.101 0.000 1.142 107 T CB -0.647 68.276 68.868 0.092 0.000 0.866 107 T HN 0.429 nan 8.240 nan 0.000 0.444 108 A N 2.151 124.969 122.820 -0.003 0.000 1.883 108 A HA -0.194 4.126 4.320 0.001 0.000 0.217 108 A C 2.165 179.505 177.584 -0.407 0.000 1.186 108 A CA 1.981 53.920 52.037 -0.163 0.000 0.624 108 A CB -0.945 17.958 19.000 -0.162 0.000 0.822 108 A HN 0.630 nan 8.150 nan 0.000 0.444 109 N N -1.918 116.642 118.700 -0.233 0.000 2.120 109 N HA -0.208 4.533 4.740 0.001 0.000 0.188 109 N C 1.782 177.397 175.510 0.175 0.000 1.024 109 N CA 1.461 54.454 53.050 -0.094 0.000 0.852 109 N CB -0.325 38.259 38.487 0.162 0.000 1.003 109 N HN 0.606 nan 8.380 nan 0.000 0.424 110 Y N 1.859 122.182 120.300 0.037 0.000 2.114 110 Y HA -0.203 4.348 4.550 0.001 0.000 0.282 110 Y C 2.162 178.083 175.900 0.036 0.000 1.165 110 Y CA 1.487 59.633 58.100 0.077 0.000 1.148 110 Y CB -0.252 38.199 38.460 -0.014 0.000 0.972 110 Y HN 0.034 nan 8.280 nan 0.000 0.504 111 M N -1.015 118.497 119.600 -0.147 0.000 2.296 111 M HA -0.213 4.268 4.480 0.001 0.000 0.265 111 M C 2.064 178.262 176.300 -0.170 0.000 1.064 111 M CA 1.179 56.274 55.300 -0.343 0.000 1.109 111 M CB -1.632 30.697 32.600 -0.451 0.000 1.396 111 M HN 0.459 nan 8.290 nan 0.000 0.430 112 Y N -0.770 119.444 120.300 -0.144 0.000 2.128 112 Y HA -0.272 4.278 4.550 0.001 0.000 0.284 112 Y C 2.216 177.930 175.900 -0.310 0.000 1.154 112 Y CA 0.955 58.909 58.100 -0.244 0.000 1.149 112 Y CB -0.521 37.672 38.460 -0.445 0.000 0.976 112 Y HN 0.061 nan 8.280 nan 0.000 0.505 113 F N -0.506 119.540 119.950 0.160 0.000 2.325 113 F HA -0.139 4.388 4.527 0.001 0.000 0.299 113 F C 2.189 177.936 175.800 -0.087 0.000 1.090 113 F CA 0.674 58.703 58.000 0.049 0.000 1.392 113 F CB -0.176 38.850 39.000 0.045 0.000 1.053 113 F HN -0.083 nan 8.300 nan 0.000 0.521 114 R N 0.287 120.722 120.500 -0.107 0.000 2.115 114 R HA 0.011 4.351 4.340 0.001 0.000 0.226 114 R C 2.352 178.585 176.300 -0.112 0.000 1.100 114 R CA 1.078 57.057 56.100 -0.201 0.000 0.980 114 R CB -1.074 28.992 30.300 -0.391 0.000 0.875 114 R HN 0.306 nan 8.270 nan 0.000 0.445 115 A N 1.462 124.249 122.820 -0.055 0.000 1.898 115 A HA -0.128 4.192 4.320 0.001 0.000 0.216 115 A C 2.229 179.732 177.584 -0.135 0.000 1.181 115 A CA 1.328 53.373 52.037 0.013 0.000 0.620 115 A CB -0.450 18.666 19.000 0.194 0.000 0.819 115 A HN 0.277 nan 8.150 nan 0.000 0.442 116 M N -0.742 118.717 119.600 -0.235 0.000 2.108 116 M HA -0.253 4.228 4.480 0.001 0.000 0.261 116 M C 2.328 178.426 176.300 -0.335 0.000 1.066 116 M CA 2.366 57.261 55.300 -0.676 0.000 1.107 116 M CB -0.264 32.117 32.600 -0.364 0.000 1.356 116 M HN 0.600 nan 8.290 nan 0.000 0.406 117 Q N 0.397 120.113 119.800 -0.139 0.000 2.135 117 Q HA -0.170 4.171 4.340 0.001 0.000 0.204 117 Q C 1.906 177.864 176.000 -0.070 0.000 0.981 117 Q CA 1.519 57.279 55.803 -0.072 0.000 0.856 117 Q CB -0.189 28.522 28.738 -0.045 0.000 0.902 117 Q HN 0.642 nan 8.270 nan 0.000 0.425 118 L N -0.339 120.831 121.223 -0.088 0.000 2.275 118 L HA -0.133 4.207 4.340 0.001 0.000 0.215 118 L C 2.134 178.974 176.870 -0.049 0.000 1.119 118 L CA 0.242 55.048 54.840 -0.056 0.000 0.790 118 L CB -0.103 41.931 42.059 -0.043 0.000 0.919 118 L HN 0.152 nan 8.230 nan 0.000 0.443 119 V N -0.392 119.455 119.914 -0.111 0.000 2.469 119 V HA -0.280 3.841 4.120 0.001 0.000 0.251 119 V C 2.522 178.673 176.094 0.095 0.000 1.064 119 V CA 1.981 64.234 62.300 -0.078 0.000 1.066 119 V CB -0.691 30.976 31.823 -0.260 0.000 0.667 119 V HN 0.663 nan 8.190 nan 0.000 0.461 120 S N -0.741 115.052 115.700 0.155 0.000 2.555 120 S HA -0.152 4.318 4.470 0.001 0.000 0.230 120 S C 1.638 176.261 174.600 0.039 0.000 0.978 120 S CA 0.869 59.162 58.200 0.155 0.000 0.934 120 S CB -0.355 62.833 63.200 -0.021 0.000 0.766 120 S HN 0.705 nan 8.310 nan 0.000 0.533 121 Q N -0.063 119.754 119.800 0.028 0.000 2.403 121 Q HA 0.342 4.682 4.340 0.001 0.000 0.203 121 Q C 1.391 177.405 176.000 0.024 0.000 0.932 121 Q CA 0.100 55.910 55.803 0.012 0.000 0.945 121 Q CB -0.073 28.667 28.738 0.003 0.000 1.045 121 Q HN 0.590 nan 8.270 nan 0.000 0.511 122 L N -0.626 120.625 121.223 0.048 0.000 2.375 122 L HA 0.080 4.421 4.340 0.001 0.000 0.215 122 L C 0.406 177.306 176.870 0.051 0.000 1.108 122 L CA 0.645 55.512 54.840 0.046 0.000 0.830 122 L CB 0.453 42.540 42.059 0.046 0.000 0.959 122 L HN 0.117 nan 8.230 nan 0.000 0.457 123 T N -3.971 110.623 114.554 0.067 0.000 2.739 123 T HA 0.263 4.614 4.350 0.001 0.000 0.303 123 T C 0.232 174.949 174.700 0.028 0.000 1.389 123 T CA -0.142 61.991 62.100 0.054 0.000 1.001 123 T CB 1.741 70.658 68.868 0.081 0.000 1.436 123 T HN -0.073 nan 8.240 nan 0.000 0.500 124 T N -2.241 112.321 114.554 0.014 0.000 3.111 124 T HA 0.341 4.691 4.350 0.001 0.000 0.284 124 T C -0.056 174.642 174.700 -0.004 0.000 0.983 124 T CA -0.456 61.635 62.100 -0.016 0.000 0.900 124 T CB -0.166 68.692 68.868 -0.016 0.000 1.132 124 T HN 0.433 nan 8.240 nan 0.000 0.531 125 K N 2.179 122.598 120.400 0.030 0.000 2.281 125 K HA 0.331 4.651 4.320 0.001 0.000 0.272 125 K C 0.611 177.264 176.600 0.087 0.000 1.048 125 K CA -0.610 55.703 56.287 0.044 0.000 0.898 125 K CB 1.371 33.898 32.500 0.045 0.000 1.128 125 K HN -0.003 nan 8.250 nan 0.000 0.460 126 E N 2.137 122.379 120.200 0.071 0.000 2.070 126 E HA -0.184 4.167 4.350 0.001 0.000 0.197 126 E C -1.013 175.686 176.600 0.165 0.000 1.004 126 E CA 1.733 58.205 56.400 0.119 0.000 0.805 126 E CB -1.051 28.688 29.700 0.065 0.000 0.744 126 E HN 0.483 nan 8.360 nan 0.000 0.451 127 P HA -0.140 nan 4.420 nan 0.000 0.214 127 P C 1.819 179.188 177.300 0.114 0.000 1.163 127 P CA 0.764 63.909 63.100 0.075 0.000 0.883 127 P CB -0.103 31.617 31.700 0.034 0.000 0.788 128 L N -1.532 119.754 121.223 0.106 0.000 1.994 128 L HA -0.193 4.148 4.340 0.001 0.000 0.208 128 L C 2.420 179.360 176.870 0.116 0.000 1.071 128 L CA 1.782 56.679 54.840 0.095 0.000 0.745 128 L CB -1.676 40.431 42.059 0.079 0.000 0.892 128 L HN -0.094 nan 8.230 nan 0.000 0.431 129 Y N -0.157 120.171 120.300 0.047 0.000 2.062 129 Y HA -0.410 4.141 4.550 0.001 0.000 0.276 129 Y C 2.887 178.815 175.900 0.047 0.000 1.189 129 Y CA 2.519 60.638 58.100 0.031 0.000 1.130 129 Y CB -0.894 37.581 38.460 0.024 0.000 0.959 129 Y HN 0.467 nan 8.280 nan 0.000 0.499 130 H N 0.278 119.331 119.070 -0.028 0.000 2.390 130 H HA -0.164 4.392 4.556 0.001 0.000 0.298 130 H C 1.659 176.910 175.328 -0.128 0.000 1.106 130 H CA 1.939 57.930 56.048 -0.095 0.000 1.297 130 H CB -0.112 29.667 29.762 0.029 0.000 1.375 130 H HN 0.444 nan 8.280 nan 0.000 0.509 131 N N 0.624 119.371 118.700 0.079 0.000 2.135 131 N HA -0.093 4.648 4.740 0.001 0.000 0.186 131 N C 2.464 177.937 175.510 -0.061 0.000 1.027 131 N CA 0.717 53.792 53.050 0.042 0.000 0.849 131 N CB -0.502 38.016 38.487 0.052 0.000 1.002 131 N HN 0.347 nan 8.380 nan 0.000 0.425 132 L N 0.719 121.875 121.223 -0.111 0.000 2.012 132 L HA -0.128 4.213 4.340 0.001 0.000 0.210 132 L C 2.109 178.873 176.870 -0.177 0.000 1.073 132 L CA 0.800 55.566 54.840 -0.124 0.000 0.748 132 L CB -0.403 41.577 42.059 -0.132 0.000 0.891 132 L HN 0.117 nan 8.230 nan 0.000 0.431 133 I N -0.158 120.183 120.570 -0.381 0.000 2.286 133 I HA -0.252 3.918 4.170 0.001 0.000 0.248 133 I C 2.547 178.571 176.117 -0.156 0.000 1.115 133 I CA 1.686 62.770 61.300 -0.361 0.000 1.392 133 I CB -1.242 36.407 38.000 -0.584 0.000 1.065 133 I HN 0.299 nan 8.210 nan 0.000 0.418 134 T N 1.406 115.849 114.554 -0.186 0.000 2.708 134 T HA -0.103 4.247 4.350 0.001 0.000 0.266 134 T C 2.075 176.757 174.700 -0.030 0.000 1.037 134 T CA 1.191 63.229 62.100 -0.104 0.000 1.146 134 T CB -0.171 68.649 68.868 -0.080 0.000 0.865 134 T HN 0.212 nan 8.240 nan 0.000 0.435 135 I N 0.274 120.836 120.570 -0.014 0.000 2.127 135 I HA -0.165 4.006 4.170 0.001 0.000 0.241 135 I C 2.138 178.269 176.117 0.023 0.000 1.075 135 I CA 1.507 62.810 61.300 0.006 0.000 1.334 135 I CB -0.452 37.556 38.000 0.014 0.000 1.040 135 I HN 0.165 nan 8.210 nan 0.000 0.405 136 F N 2.122 122.007 119.950 -0.108 0.000 2.065 136 F HA -0.342 4.185 4.527 0.001 0.000 0.298 136 F C 2.445 178.174 175.800 -0.118 0.000 1.112 136 F CA 2.161 60.093 58.000 -0.113 0.000 1.212 136 F CB -0.416 38.505 39.000 -0.131 0.000 0.975 136 F HN 0.084 nan 8.300 nan 0.000 0.476 137 N N 0.660 119.433 118.700 0.122 0.000 2.084 137 N HA -0.198 4.543 4.740 0.001 0.000 0.190 137 N C 1.784 177.242 175.510 -0.087 0.000 1.030 137 N CA 2.010 55.065 53.050 0.009 0.000 0.849 137 N CB -0.354 38.145 38.487 0.020 0.000 1.012 137 N HN 0.510 nan 8.380 nan 0.000 0.423 138 E N -0.049 120.114 120.200 -0.061 0.000 2.077 138 E HA -0.144 4.207 4.350 0.001 0.000 0.193 138 E C 1.648 178.198 176.600 -0.084 0.000 0.989 138 E CA 0.875 57.239 56.400 -0.061 0.000 0.800 138 E CB 0.029 29.708 29.700 -0.035 0.000 0.746 138 E HN 0.359 nan 8.360 nan 0.000 0.452 139 E N 0.593 120.725 120.200 -0.113 0.000 2.107 139 E HA -0.101 4.250 4.350 0.001 0.000 0.191 139 E C 2.242 178.746 176.600 -0.161 0.000 0.982 139 E CA 0.526 56.853 56.400 -0.122 0.000 0.809 139 E CB -0.149 29.479 29.700 -0.121 0.000 0.756 139 E HN 0.289 nan 8.360 nan 0.000 0.459 140 L N 0.350 121.417 121.223 -0.260 0.000 2.046 140 L HA -0.145 4.195 4.340 0.001 0.000 0.208 140 L C 2.487 179.318 176.870 -0.064 0.000 1.077 140 L CA 0.728 55.415 54.840 -0.256 0.000 0.747 140 L CB -0.278 41.479 42.059 -0.503 0.000 0.896 140 L HN 0.080 nan 8.230 nan 0.000 0.432 141 I N -0.078 120.427 120.570 -0.109 0.000 2.226 141 I HA -0.317 3.853 4.170 0.001 0.000 0.245 141 I C 2.205 178.313 176.117 -0.016 0.000 1.100 141 I CA 1.162 62.425 61.300 -0.061 0.000 1.374 141 I CB -0.280 37.680 38.000 -0.067 0.000 1.057 141 I HN 0.349 nan 8.210 nan 0.000 0.413 142 N N 0.518 119.194 118.700 -0.041 0.000 2.084 142 N HA -0.203 4.538 4.740 0.001 0.000 0.190 142 N C 1.820 177.299 175.510 -0.051 0.000 1.030 142 N CA 1.204 54.230 53.050 -0.040 0.000 0.849 142 N CB -0.683 37.778 38.487 -0.043 0.000 1.012 142 N HN 0.212 nan 8.380 nan 0.000 0.423 143 L N 1.437 122.618 121.223 -0.070 0.000 2.013 143 L HA -0.207 4.134 4.340 0.001 0.000 0.212 143 L C 2.115 178.866 176.870 -0.199 0.000 1.073 143 L CA 1.837 56.596 54.840 -0.135 0.000 0.753 143 L CB -0.621 41.324 42.059 -0.190 0.000 0.890 143 L HN 0.343 nan 8.230 nan 0.000 0.432 144 H N -0.930 118.066 119.070 -0.124 0.000 2.462 144 H HA -0.036 4.520 4.556 0.001 0.000 0.292 144 H C 2.354 177.629 175.328 -0.089 0.000 1.049 144 H CA 1.224 57.213 56.048 -0.099 0.000 1.334 144 H CB 0.116 29.817 29.762 -0.101 0.000 1.404 144 H HN 0.412 nan 8.280 nan 0.000 0.544 145 R N 0.230 120.731 120.500 0.002 0.000 2.066 145 R HA -0.081 4.260 4.340 0.001 0.000 0.232 145 R C 2.712 178.946 176.300 -0.109 0.000 1.131 145 R CA 0.978 57.049 56.100 -0.048 0.000 0.955 145 R CB -0.412 29.860 30.300 -0.046 0.000 0.851 145 R HN 0.256 nan 8.270 nan 0.000 0.432 146 G N 0.689 109.420 108.800 -0.115 0.000 2.480 146 G HA2 -0.365 3.595 3.960 0.001 0.000 0.216 146 G HA3 -0.365 3.595 3.960 0.001 0.000 0.216 146 G C 1.355 176.145 174.900 -0.183 0.000 1.200 146 G CA 0.898 45.908 45.100 -0.151 0.000 0.782 146 G HN 0.259 nan 8.290 nan 0.000 0.554 147 Q N 0.627 120.334 119.800 -0.154 0.000 2.112 147 Q HA 0.001 4.342 4.340 0.001 0.000 0.206 147 Q C 2.551 178.477 176.000 -0.123 0.000 0.987 147 Q CA 2.185 57.906 55.803 -0.138 0.000 0.858 147 Q CB -0.988 27.651 28.738 -0.166 0.000 0.905 147 Q HN 0.345 nan 8.270 nan 0.000 0.420 148 G N 0.104 108.839 108.800 -0.109 0.000 2.442 148 G HA2 -0.222 3.738 3.960 0.001 0.000 0.219 148 G HA3 -0.222 3.738 3.960 0.001 0.000 0.219 148 G C 1.307 176.117 174.900 -0.150 0.000 1.141 148 G CA 1.015 46.071 45.100 -0.074 0.000 0.763 148 G HN 0.385 nan 8.290 nan 0.000 0.554 149 L N -0.049 120.964 121.223 -0.349 0.000 2.072 149 L HA 0.019 4.360 4.340 0.001 0.000 0.205 149 L C 2.526 178.882 176.870 -0.857 0.000 1.079 149 L CA 1.151 55.522 54.840 -0.781 0.000 0.752 149 L CB -0.376 41.009 42.059 -1.123 0.000 0.906 149 L HN 0.130 nan 8.230 nan 0.000 0.436 150 D N 0.571 120.663 120.400 -0.513 0.000 2.123 150 D HA -0.198 4.443 4.640 0.001 0.000 0.196 150 D C 2.156 178.437 176.300 -0.031 0.000 0.992 150 D CA 1.440 55.323 54.000 -0.194 0.000 0.833 150 D CB 0.049 40.795 40.800 -0.090 0.000 0.954 150 D HN 0.225 nan 8.370 nan 0.000 0.455 151 I N -0.764 119.782 120.570 -0.040 0.000 2.163 151 I HA -0.238 3.932 4.170 0.001 0.000 0.240 151 I C 2.058 178.222 176.117 0.079 0.000 1.081 151 I CA 0.827 62.138 61.300 0.019 0.000 1.353 151 I CB -0.390 37.623 38.000 0.021 0.000 1.054 151 I HN 0.095 nan 8.210 nan 0.000 0.407 152 Y N 1.121 121.440 120.300 0.032 0.000 2.070 152 Y HA -0.316 4.235 4.550 0.001 0.000 0.280 152 Y C 2.393 178.505 175.900 0.353 0.000 1.148 152 Y CA 1.885 60.122 58.100 0.229 0.000 1.125 152 Y CB -0.300 38.216 38.460 0.093 0.000 0.975 152 Y HN 0.116 nan 8.280 nan 0.000 0.492 153 W N 0.780 122.292 121.300 0.353 0.000 2.321 153 W HA -0.247 4.413 4.660 0.001 0.000 0.306 153 W C 2.732 179.304 176.519 0.087 0.000 1.217 153 W CA 1.831 59.316 57.345 0.234 0.000 1.257 153 W CB -1.266 28.303 29.460 0.182 0.000 1.145 153 W HN 0.194 nan 8.180 nan 0.000 0.509 154 R N 0.552 121.219 120.500 0.278 0.000 2.062 154 R HA -0.131 4.210 4.340 0.001 0.000 0.229 154 R C 1.441 177.707 176.300 -0.056 0.000 1.128 154 R CA 1.953 58.115 56.100 0.103 0.000 0.960 154 R CB -0.544 29.802 30.300 0.076 0.000 0.855 154 R HN -0.077 nan 8.270 nan 0.000 0.432 155 D N -0.561 119.724 120.400 -0.190 0.000 2.317 155 D HA -0.069 4.572 4.640 0.001 0.000 0.211 155 D C 0.527 176.348 176.300 -0.799 0.000 0.966 155 D CA 0.876 54.582 54.000 -0.490 0.000 0.876 155 D CB 0.133 40.559 40.800 -0.625 0.000 0.927 155 D HN 0.252 nan 8.370 nan 0.000 0.519 156 F N -0.203 119.620 119.950 -0.212 0.000 2.688 156 F HA 0.231 4.759 4.527 0.001 0.000 0.310 156 F C 0.496 176.259 175.800 -0.062 0.000 1.098 156 F CA -0.834 57.043 58.000 -0.206 0.000 1.228 156 F CB 0.054 38.770 39.000 -0.474 0.000 1.042 156 F HN -0.192 nan 8.300 nan 0.000 0.557 157 L N 4.544 125.805 121.223 0.062 0.000 2.543 157 L HA 0.070 4.411 4.340 0.001 0.000 0.285 157 L C -1.394 175.502 176.870 0.043 0.000 1.236 157 L CA -0.630 54.249 54.840 0.064 0.000 0.871 157 L CB 0.262 42.333 42.059 0.021 0.000 1.121 157 L HN -0.106 nan 8.230 nan 0.000 0.501 158 P HA 0.020 nan 4.420 nan 0.000 0.254 158 P C 0.612 177.964 177.300 0.086 0.000 1.494 158 P CA -0.025 63.107 63.100 0.054 0.000 0.961 158 P CB 0.264 31.990 31.700 0.044 0.000 1.493 159 E N 0.792 121.071 120.200 0.132 0.000 2.070 159 E HA -0.125 4.225 4.350 0.001 0.000 0.197 159 E C 0.139 176.827 176.600 0.147 0.000 1.004 159 E CA 1.018 57.512 56.400 0.157 0.000 0.805 159 E CB -0.011 29.828 29.700 0.230 0.000 0.744 159 E HN 0.323 nan 8.360 nan 0.000 0.451 160 I N 1.695 122.365 120.570 0.167 0.000 2.447 160 I HA 0.221 4.392 4.170 0.001 0.000 0.287 160 I C -0.743 175.331 176.117 -0.072 0.000 1.023 160 I CA -0.814 60.532 61.300 0.078 0.000 1.083 160 I CB 2.060 40.170 38.000 0.183 0.000 1.245 160 I HN -0.017 nan 8.210 nan 0.000 0.434 161 I N 8.024 128.524 120.570 -0.116 0.000 2.306 161 I HA 0.299 4.469 4.170 0.001 0.000 0.288 161 I C -1.982 173.950 176.117 -0.310 0.000 1.036 161 I CA -2.166 59.032 61.300 -0.170 0.000 1.221 161 I CB 0.483 38.448 38.000 -0.058 0.000 1.385 161 I HN 0.246 nan 8.210 nan 0.000 0.472 162 P HA 0.171 nan 4.420 nan 0.000 0.271 162 P C 0.061 177.146 177.300 -0.359 0.000 1.218 162 P CA -0.039 62.655 63.100 -0.677 0.000 0.780 162 P CB 0.794 31.679 31.700 -1.359 0.000 0.901 163 T N -1.813 112.596 114.554 -0.241 0.000 2.862 163 T HA 0.119 4.470 4.350 0.001 0.000 0.276 163 T C 1.311 175.953 174.700 -0.096 0.000 0.974 163 T CA -0.414 61.597 62.100 -0.148 0.000 0.966 163 T CB 0.898 69.718 68.868 -0.080 0.000 1.072 163 T HN 0.484 nan 8.240 nan 0.000 0.538 164 Q N -0.121 119.628 119.800 -0.085 0.000 2.084 164 Q HA -0.199 4.141 4.340 0.001 0.000 0.202 164 Q C 2.172 178.263 176.000 0.153 0.000 0.978 164 Q CA 1.911 57.700 55.803 -0.023 0.000 0.844 164 Q CB -0.185 28.526 28.738 -0.044 0.000 0.898 164 Q HN 0.907 nan 8.270 nan 0.000 0.426 165 E N -0.131 120.141 120.200 0.119 0.000 2.077 165 E HA -0.220 4.130 4.350 0.001 0.000 0.193 165 E C 2.014 178.717 176.600 0.172 0.000 0.989 165 E CA 1.375 57.867 56.400 0.152 0.000 0.800 165 E CB -0.084 29.680 29.700 0.106 0.000 0.746 165 E HN 0.456 nan 8.360 nan 0.000 0.452 166 M N -0.356 119.326 119.600 0.138 0.000 2.117 166 M HA -0.160 4.321 4.480 0.001 0.000 0.262 166 M C 2.239 178.769 176.300 0.383 0.000 1.065 166 M CA 1.457 56.881 55.300 0.206 0.000 1.114 166 M CB -0.415 32.229 32.600 0.074 0.000 1.361 166 M HN 0.246 nan 8.290 nan 0.000 0.408 167 Y N 1.363 121.777 120.300 0.189 0.000 2.128 167 Y HA -0.225 4.326 4.550 0.001 0.000 0.284 167 Y C 1.879 177.957 175.900 0.296 0.000 1.154 167 Y CA 1.705 59.993 58.100 0.313 0.000 1.149 167 Y CB -0.296 38.269 38.460 0.175 0.000 0.976 167 Y HN 0.068 nan 8.280 nan 0.000 0.505 168 L N 0.282 121.699 121.223 0.324 0.000 2.131 168 L HA -0.236 4.105 4.340 0.001 0.000 0.210 168 L C 2.122 179.050 176.870 0.098 0.000 1.092 168 L CA 1.194 56.158 54.840 0.207 0.000 0.759 168 L CB -0.625 41.612 42.059 0.298 0.000 0.903 168 L HN 0.277 nan 8.230 nan 0.000 0.435 169 N N -0.340 118.439 118.700 0.132 0.000 2.142 169 N HA -0.182 4.559 4.740 0.001 0.000 0.186 169 N C 1.833 177.366 175.510 0.040 0.000 1.023 169 N CA 1.130 54.236 53.050 0.092 0.000 0.852 169 N CB -0.266 38.294 38.487 0.122 0.000 0.998 169 N HN 0.220 nan 8.380 nan 0.000 0.424 170 M N 0.929 120.561 119.600 0.054 0.000 2.080 170 M HA -0.102 4.378 4.480 0.001 0.000 0.260 170 M C 1.640 177.867 176.300 -0.122 0.000 1.068 170 M CA 1.336 56.594 55.300 -0.069 0.000 1.109 170 M CB -0.542 32.006 32.600 -0.088 0.000 1.342 170 M HN -0.102 nan 8.290 nan 0.000 0.405 171 V N 0.827 120.634 119.914 -0.179 0.000 2.407 171 V HA -0.307 3.814 4.120 0.001 0.000 0.248 171 V C 2.724 178.781 176.094 -0.062 0.000 1.055 171 V CA 1.480 63.684 62.300 -0.160 0.000 1.049 171 V CB -0.701 30.978 31.823 -0.240 0.000 0.662 171 V HN 0.479 nan 8.190 nan 0.000 0.455 172 M N -0.331 119.247 119.600 -0.038 0.000 2.159 172 M HA -0.131 4.350 4.480 0.001 0.000 0.263 172 M C 2.037 178.326 176.300 -0.019 0.000 1.063 172 M CA 1.557 56.845 55.300 -0.019 0.000 1.110 172 M CB -1.256 31.345 32.600 0.001 0.000 1.374 172 M HN 0.469 nan 8.290 nan 0.000 0.411 173 N N -0.087 118.593 118.700 -0.032 0.000 2.132 173 N HA -0.116 4.624 4.740 0.001 0.000 0.187 173 N C 1.742 177.225 175.510 -0.045 0.000 1.038 173 N CA 0.982 54.008 53.050 -0.040 0.000 0.846 173 N CB -0.174 38.280 38.487 -0.055 0.000 1.012 173 N HN 0.353 nan 8.380 nan 0.000 0.429 174 K N 0.630 120.994 120.400 -0.060 0.000 1.965 174 K HA -0.080 4.241 4.320 0.001 0.000 0.214 174 K C 1.892 178.491 176.600 -0.001 0.000 1.046 174 K CA 1.818 58.071 56.287 -0.056 0.000 0.944 174 K CB -0.135 32.323 32.500 -0.070 0.000 0.726 174 K HN 0.076 nan 8.250 nan 0.000 0.441 175 T N -0.283 114.293 114.554 0.038 0.000 2.809 175 T HA -0.034 4.317 4.350 0.001 0.000 0.260 175 T C 1.829 176.650 174.700 0.202 0.000 1.039 175 T CA 1.091 63.274 62.100 0.137 0.000 1.141 175 T CB -0.564 68.409 68.868 0.175 0.000 0.869 175 T HN 0.518 nan 8.240 nan 0.000 0.437 176 G N 1.290 110.143 108.800 0.089 0.000 2.469 176 G HA2 -0.124 3.837 3.960 0.001 0.000 0.220 176 G HA3 -0.124 3.837 3.960 0.001 0.000 0.220 176 G C 1.703 176.664 174.900 0.103 0.000 1.136 176 G CA 1.093 46.242 45.100 0.082 0.000 0.759 176 G HN 0.565 nan 8.290 nan 0.000 0.562 177 G N 0.941 109.765 108.800 0.039 0.000 2.599 177 G HA2 -0.274 3.687 3.960 0.001 0.000 0.219 177 G HA3 -0.274 3.687 3.960 0.001 0.000 0.219 177 G C 1.687 176.574 174.900 -0.021 0.000 1.193 177 G CA 0.908 46.001 45.100 -0.011 0.000 0.778 177 G HN 0.361 nan 8.290 nan 0.000 0.589 178 L N -0.828 120.373 121.223 -0.037 0.000 2.093 178 L HA 0.053 4.393 4.340 0.001 0.000 0.208 178 L C 2.843 179.621 176.870 -0.152 0.000 1.085 178 L CA 1.079 55.839 54.840 -0.133 0.000 0.755 178 L CB -0.581 41.345 42.059 -0.222 0.000 0.904 178 L HN 0.199 nan 8.230 nan 0.000 0.435 179 F N 0.422 120.305 119.950 -0.111 0.000 2.075 179 F HA -0.219 4.309 4.527 0.001 0.000 0.297 179 F C 2.814 178.581 175.800 -0.055 0.000 1.113 179 F CA 1.518 59.462 58.000 -0.093 0.000 1.218 179 F CB -0.400 38.542 39.000 -0.096 0.000 0.984 179 F HN -0.031 nan 8.300 nan 0.000 0.472 180 R N -0.262 120.334 120.500 0.159 0.000 2.120 180 R HA -0.157 4.184 4.340 0.001 0.000 0.234 180 R C 2.138 178.457 176.300 0.032 0.000 1.123 180 R CA 0.794 56.942 56.100 0.080 0.000 0.975 180 R CB -0.683 29.646 30.300 0.049 0.000 0.866 180 R HN 0.224 nan 8.270 nan 0.000 0.446 181 L N 1.023 122.242 121.223 -0.006 0.000 1.970 181 L HA -0.196 4.144 4.340 0.001 0.000 0.212 181 L C 1.764 178.628 176.870 -0.010 0.000 1.071 181 L CA 2.108 56.929 54.840 -0.032 0.000 0.751 181 L CB -1.318 40.690 42.059 -0.085 0.000 0.889 181 L HN 0.169 nan 8.230 nan 0.000 0.432 182 T N 0.551 115.090 114.554 -0.025 0.000 2.622 182 T HA -0.238 4.113 4.350 0.001 0.000 0.266 182 T C 1.891 176.602 174.700 0.018 0.000 1.047 182 T CA 1.810 63.901 62.100 -0.015 0.000 1.159 182 T CB -0.570 68.268 68.868 -0.051 0.000 0.863 182 T HN 0.292 nan 8.240 nan 0.000 0.422 183 L N 1.303 122.550 121.223 0.041 0.000 2.013 183 L HA -0.112 4.228 4.340 0.001 0.000 0.212 183 L C 2.516 179.413 176.870 0.044 0.000 1.073 183 L CA 1.792 56.667 54.840 0.059 0.000 0.753 183 L CB -0.465 41.652 42.059 0.097 0.000 0.890 183 L HN 0.125 nan 8.230 nan 0.000 0.432 184 R N -0.950 119.573 120.500 0.038 0.000 2.096 184 R HA -0.113 4.227 4.340 0.001 0.000 0.235 184 R C 2.283 178.598 176.300 0.025 0.000 1.127 184 R CA 1.522 57.640 56.100 0.030 0.000 0.968 184 R CB -0.502 29.813 30.300 0.024 0.000 0.861 184 R HN 0.396 nan 8.270 nan 0.000 0.440 185 L N 0.099 121.337 121.223 0.025 0.000 2.056 185 L HA -0.160 4.180 4.340 0.001 0.000 0.207 185 L C 2.547 179.431 176.870 0.023 0.000 1.078 185 L CA 1.358 56.213 54.840 0.025 0.000 0.749 185 L CB -0.311 41.768 42.059 0.033 0.000 0.901 185 L HN 0.242 nan 8.230 nan 0.000 0.433 186 M N -0.644 118.970 119.600 0.024 0.000 2.086 186 M HA -0.226 4.255 4.480 0.001 0.000 0.261 186 M C 2.116 178.429 176.300 0.021 0.000 1.067 186 M CA 1.744 57.057 55.300 0.022 0.000 1.116 186 M CB -0.388 32.226 32.600 0.023 0.000 1.348 186 M HN 0.186 nan 8.290 nan 0.000 0.407 187 E N 0.067 120.281 120.200 0.024 0.000 2.209 187 E HA -0.172 4.179 4.350 0.001 0.000 0.196 187 E C 1.813 178.425 176.600 0.019 0.000 0.993 187 E CA 1.150 57.563 56.400 0.021 0.000 0.819 187 E CB -0.090 29.625 29.700 0.025 0.000 0.745 187 E HN 0.508 nan 8.360 nan 0.000 0.477 188 A N 0.310 123.142 122.820 0.020 0.000 2.132 188 A HA 0.047 4.367 4.320 0.001 0.000 0.213 188 A C 1.826 179.422 177.584 0.020 0.000 1.154 188 A CA 0.302 52.351 52.037 0.020 0.000 0.753 188 A CB 0.074 19.086 19.000 0.019 0.000 0.826 188 A HN 0.114 nan 8.150 nan 0.000 0.469 189 L N -0.236 120.999 121.223 0.019 0.000 2.607 189 L HA 0.147 4.488 4.340 0.001 0.000 0.228 189 L C 0.994 177.873 176.870 0.016 0.000 1.123 189 L CA -0.102 54.749 54.840 0.019 0.000 0.890 189 L CB 0.245 42.316 42.059 0.020 0.000 1.103 189 L HN 0.284 nan 8.230 nan 0.000 0.468 190 S N 1.666 117.374 115.700 0.014 0.000 2.505 190 S HA 0.204 4.674 4.470 0.001 0.000 0.276 190 S C -1.127 173.479 174.600 0.009 0.000 1.274 190 S CA -1.088 57.118 58.200 0.010 0.000 1.053 190 S CB 0.753 63.958 63.200 0.009 0.000 0.919 190 S HN 0.091 nan 8.310 nan 0.000 0.490 191 P HA 0.152 nan 4.420 nan 0.000 0.261 191 P C 0.430 177.732 177.300 0.004 0.000 1.268 191 P CA -0.109 62.995 63.100 0.007 0.000 0.833 191 P CB 0.266 31.969 31.700 0.006 0.000 1.231 199 L N 2.872 124.127 121.223 0.054 0.000 2.818 199 L HA 0.297 4.638 4.340 0.001 0.000 0.243 199 L C 1.547 178.516 176.870 0.164 0.000 1.185 199 L CA 0.001 54.901 54.840 0.099 0.000 0.988 199 L CB 0.259 42.364 42.059 0.076 0.000 1.292 199 L HN 0.545 nan 8.230 nan 0.000 0.519 200 V N 1.293 121.269 119.914 0.104 0.000 2.255 200 V HA -0.182 3.939 4.120 0.001 0.000 0.247 200 V C -0.116 176.026 176.094 0.081 0.000 1.051 200 V CA 2.175 64.527 62.300 0.087 0.000 1.018 200 V CB -1.026 30.829 31.823 0.055 0.000 0.641 200 V HN 0.351 nan 8.190 nan 0.000 0.445 201 P HA -0.218 nan 4.420 nan 0.000 0.215 201 P C 1.754 179.093 177.300 0.065 0.000 1.157 201 P CA 1.686 64.822 63.100 0.059 0.000 0.874 201 P CB -0.173 31.566 31.700 0.066 0.000 0.790 202 F N -0.320 119.617 119.950 -0.022 0.000 2.126 202 F HA -0.182 4.345 4.527 0.001 0.000 0.299 202 F C 1.932 177.703 175.800 -0.048 0.000 1.096 202 F CA 1.254 59.236 58.000 -0.030 0.000 1.255 202 F CB -0.766 38.227 39.000 -0.013 0.000 0.997 202 F HN -0.225 nan 8.300 nan 0.000 0.479 203 I N 0.938 121.509 120.570 0.002 0.000 2.439 203 I HA -0.233 3.938 4.170 0.001 0.000 0.251 203 I C 1.951 177.907 176.117 -0.267 0.000 1.139 203 I CA 1.380 62.612 61.300 -0.114 0.000 1.438 203 I CB -0.983 37.091 38.000 0.124 0.000 1.085 203 I HN 0.208 nan 8.210 nan 0.000 0.427 204 N N -0.401 118.203 118.700 -0.160 0.000 2.106 204 N HA -0.190 4.550 4.740 0.001 0.000 0.188 204 N C 1.745 177.110 175.510 -0.243 0.000 1.029 204 N CA 0.979 53.931 53.050 -0.165 0.000 0.848 204 N CB -0.133 38.312 38.487 -0.070 0.000 1.007 204 N HN 0.190 nan 8.380 nan 0.000 0.423 205 L N 0.939 122.014 121.223 -0.246 0.000 2.093 205 L HA -0.023 4.317 4.340 0.001 0.000 0.208 205 L C 1.871 178.524 176.870 -0.363 0.000 1.085 205 L CA 1.162 55.851 54.840 -0.251 0.000 0.755 205 L CB -0.526 41.405 42.059 -0.213 0.000 0.904 205 L HN 0.171 nan 8.230 nan 0.000 0.435 206 L N -0.456 120.435 121.223 -0.553 0.000 2.046 206 L HA -0.024 4.316 4.340 0.001 0.000 0.208 206 L C 2.348 178.818 176.870 -0.667 0.000 1.077 206 L CA 1.994 56.476 54.840 -0.596 0.000 0.747 206 L CB -1.258 40.372 42.059 -0.715 0.000 0.896 206 L HN 0.312 nan 8.230 nan 0.000 0.432 207 G N -0.448 107.782 108.800 -0.950 0.000 2.418 207 G HA2 -0.254 3.706 3.960 0.001 0.000 0.217 207 G HA3 -0.254 3.706 3.960 0.001 0.000 0.217 207 G C 1.620 176.358 174.900 -0.270 0.000 1.158 207 G CA 1.197 45.722 45.100 -0.958 0.000 0.771 207 G HN 0.454 nan 8.290 nan 0.000 0.545 208 I N 0.433 120.885 120.570 -0.196 0.000 2.179 208 I HA -0.113 4.057 4.170 0.001 0.000 0.242 208 I C 2.659 178.754 176.117 -0.038 0.000 1.088 208 I CA 0.751 62.020 61.300 -0.052 0.000 1.357 208 I CB -0.180 37.806 38.000 -0.023 0.000 1.051 208 I HN 0.135 nan 8.210 nan 0.000 0.409 209 I N -0.302 120.208 120.570 -0.099 0.000 2.226 209 I HA -0.347 3.823 4.170 0.001 0.000 0.245 209 I C 2.628 178.705 176.117 -0.066 0.000 1.100 209 I CA 1.596 62.837 61.300 -0.098 0.000 1.374 209 I CB -0.433 37.489 38.000 -0.130 0.000 1.057 209 I HN 0.226 nan 8.210 nan 0.000 0.413 210 Y N 1.634 121.855 120.300 -0.132 0.000 2.097 210 Y HA -0.390 4.161 4.550 0.001 0.000 0.282 210 Y C 2.725 178.641 175.900 0.026 0.000 1.152 210 Y CA 2.238 60.317 58.100 -0.035 0.000 1.136 210 Y CB -0.342 38.123 38.460 0.008 0.000 0.975 210 Y HN 0.107 nan 8.280 nan 0.000 0.498 211 Q N 0.554 120.433 119.800 0.132 0.000 2.050 211 Q HA -0.145 4.196 4.340 0.001 0.000 0.202 211 Q C 2.138 178.174 176.000 0.061 0.000 0.980 211 Q CA 2.382 58.260 55.803 0.125 0.000 0.840 211 Q CB -0.515 28.344 28.738 0.202 0.000 0.898 211 Q HN 0.702 nan 8.270 nan 0.000 0.424 212 I N -0.209 120.380 120.570 0.031 0.000 2.315 212 I HA -0.239 3.932 4.170 0.001 0.000 0.248 212 I C 2.530 178.610 176.117 -0.063 0.000 1.117 212 I CA 1.196 62.466 61.300 -0.050 0.000 1.404 212 I CB -0.345 37.463 38.000 -0.321 0.000 1.071 212 I HN 0.211 nan 8.210 nan 0.000 0.419 213 R N 1.064 121.494 120.500 -0.116 0.000 2.092 213 R HA -0.220 4.121 4.340 0.001 0.000 0.231 213 R C 1.942 178.213 176.300 -0.048 0.000 1.119 213 R CA 2.045 58.093 56.100 -0.087 0.000 0.970 213 R CB -0.217 29.999 30.300 -0.140 0.000 0.864 213 R HN 0.264 nan 8.270 nan 0.000 0.440 214 D N 0.446 120.735 120.400 -0.184 0.000 2.097 214 D HA -0.172 4.469 4.640 0.001 0.000 0.195 214 D C 1.223 177.522 176.300 -0.003 0.000 0.989 214 D CA 1.750 55.652 54.000 -0.163 0.000 0.827 214 D CB -0.174 40.458 40.800 -0.280 0.000 0.966 214 D HN 0.200 nan 8.370 nan 0.000 0.456 215 D N -1.036 119.399 120.400 0.059 0.000 2.104 215 D HA -0.199 4.441 4.640 0.001 0.000 0.194 215 D C 1.779 178.146 176.300 0.111 0.000 0.994 215 D CA 0.924 54.990 54.000 0.111 0.000 0.830 215 D CB -0.661 40.250 40.800 0.184 0.000 0.959 215 D HN 0.387 nan 8.370 nan 0.000 0.452 216 Y N 1.040 121.337 120.300 -0.004 0.000 2.181 216 Y HA -0.124 4.427 4.550 0.001 0.000 0.288 216 Y C 2.010 177.902 175.900 -0.013 0.000 1.146 216 Y CA 1.344 59.440 58.100 -0.008 0.000 1.164 216 Y CB -0.200 38.244 38.460 -0.026 0.000 0.982 216 Y HN -0.060 nan 8.280 nan 0.000 0.515 217 L N 0.320 121.566 121.223 0.037 0.000 2.240 217 L HA -0.170 4.171 4.340 0.001 0.000 0.211 217 L C 2.436 179.263 176.870 -0.073 0.000 1.106 217 L CA 1.059 55.864 54.840 -0.059 0.000 0.793 217 L CB -0.698 41.390 42.059 0.047 0.000 0.927 217 L HN 0.398 nan 8.230 nan 0.000 0.446 218 N N 0.933 119.611 118.700 -0.036 0.000 2.104 218 N HA -0.186 4.555 4.740 0.001 0.000 0.190 218 N C 1.880 177.364 175.510 -0.044 0.000 1.024 218 N CA 1.358 54.399 53.050 -0.014 0.000 0.853 218 N CB 0.133 38.618 38.487 -0.003 0.000 1.008 218 N HN 0.331 nan 8.380 nan 0.000 0.424 219 L N 0.328 121.486 121.223 -0.109 0.000 2.102 219 L HA -0.040 4.301 4.340 0.001 0.000 0.202 219 L C 2.559 179.358 176.870 -0.118 0.000 1.076 219 L CA 0.709 55.477 54.840 -0.120 0.000 0.761 219 L CB -0.421 41.545 42.059 -0.155 0.000 0.921 219 L HN 0.045 nan 8.230 nan 0.000 0.444 220 K N 0.672 120.896 120.400 -0.292 0.000 2.057 220 K HA -0.181 4.139 4.320 0.001 0.000 0.207 220 K C 1.640 178.172 176.600 -0.112 0.000 1.049 220 K CA 1.500 57.608 56.287 -0.299 0.000 0.931 220 K CB -0.191 31.950 32.500 -0.597 0.000 0.714 220 K HN 0.120 nan 8.250 nan 0.000 0.440 221 D N -0.524 119.839 120.400 -0.062 0.000 2.116 221 D HA -0.197 4.444 4.640 0.001 0.000 0.193 221 D C 1.641 177.965 176.300 0.040 0.000 0.998 221 D CA 1.245 55.245 54.000 -0.000 0.000 0.836 221 D CB -0.276 40.543 40.800 0.031 0.000 0.951 221 D HN 0.254 nan 8.370 nan 0.000 0.449 222 F N 0.976 120.878 119.950 -0.080 0.000 2.186 222 F HA -0.119 4.408 4.527 0.001 0.000 0.299 222 F C 2.408 178.163 175.800 -0.076 0.000 1.090 222 F CA 1.192 59.149 58.000 -0.073 0.000 1.307 222 F CB -0.055 38.915 39.000 -0.050 0.000 1.019 222 F HN -0.106 nan 8.300 nan 0.000 0.489 223 Q N 0.078 119.961 119.800 0.139 0.000 2.135 223 Q HA -0.235 4.105 4.340 0.001 0.000 0.204 223 Q C 2.095 178.047 176.000 -0.080 0.000 0.981 223 Q CA 2.022 57.839 55.803 0.024 0.000 0.856 223 Q CB -0.127 28.602 28.738 -0.015 0.000 0.902 223 Q HN 0.509 nan 8.270 nan 0.000 0.425 224 M N -0.808 118.746 119.600 -0.078 0.000 2.334 224 M HA 0.016 4.497 4.480 0.001 0.000 0.266 224 M C 1.055 177.281 176.300 -0.123 0.000 1.082 224 M CA 0.393 55.642 55.300 -0.084 0.000 1.141 224 M CB 0.567 33.132 32.600 -0.058 0.000 1.380 224 M HN 0.008 nan 8.290 nan 0.000 0.440 229 G N -0.310 108.498 108.800 0.014 0.000 2.684 229 G HA2 0.507 4.468 3.960 0.001 0.000 0.290 229 G HA3 0.507 4.468 3.960 0.001 0.000 0.290 229 G C -0.887 174.146 174.900 0.223 0.000 1.425 229 G CA -0.636 44.558 45.100 0.157 0.000 0.822 229 G HN -0.025 nan 8.290 nan 0.000 0.482 230 F N 0.798 120.848 119.950 0.167 0.000 2.721 230 F HA 0.449 4.976 4.527 0.001 0.000 0.301 230 F C 1.932 177.667 175.800 -0.109 0.000 1.096 230 F CA 0.503 58.597 58.000 0.156 0.000 1.308 230 F CB 0.581 39.617 39.000 0.060 0.000 1.086 230 F HN 0.832 nan 8.300 nan 0.000 0.587 231 A N 1.028 123.866 122.820 0.030 0.000 2.745 231 A HA -0.349 3.971 4.320 0.001 0.000 0.296 231 A C 1.464 178.951 177.584 -0.162 0.000 1.500 231 A CA 0.993 52.890 52.037 -0.232 0.000 0.766 231 A CB -2.425 16.101 19.000 -0.791 0.000 1.030 231 A HN 0.473 nan 8.150 nan 0.000 0.489 232 E N 0.274 120.457 120.200 -0.028 0.000 2.333 232 E HA -0.130 4.220 4.350 0.001 0.000 0.198 232 E C 1.212 177.782 176.600 -0.050 0.000 1.007 232 E CA 1.549 57.925 56.400 -0.040 0.000 0.845 232 E CB -0.073 29.594 29.700 -0.054 0.000 0.766 232 E HN 0.664 nan 8.360 nan 0.000 0.507 233 D N -0.069 120.304 120.400 -0.045 0.000 2.178 233 D HA -0.140 4.500 4.640 0.001 0.000 0.201 233 D C 1.773 178.046 176.300 -0.045 0.000 0.980 233 D CA 1.004 54.988 54.000 -0.027 0.000 0.842 233 D CB -0.077 40.718 40.800 -0.009 0.000 0.948 233 D HN 0.362 nan 8.370 nan 0.000 0.472 234 I N 0.560 121.077 120.570 -0.088 0.000 2.202 234 I HA -0.219 3.951 4.170 0.001 0.000 0.242 234 I C 2.209 178.283 176.117 -0.072 0.000 1.091 234 I CA 1.014 62.258 61.300 -0.092 0.000 1.368 234 I CB -0.444 37.471 38.000 -0.141 0.000 1.058 234 I HN -0.041 nan 8.210 nan 0.000 0.410 235 T N 0.007 114.516 114.554 -0.074 0.000 2.759 235 T HA -0.256 4.095 4.350 0.001 0.000 0.269 235 T C 1.806 176.481 174.700 -0.042 0.000 1.042 235 T CA 1.571 63.639 62.100 -0.052 0.000 1.140 235 T CB -0.265 68.576 68.868 -0.044 0.000 0.864 235 T HN 0.422 nan 8.240 nan 0.000 0.455 236 E N 0.272 120.449 120.200 -0.037 0.000 2.152 236 E HA -0.011 4.340 4.350 0.001 0.000 0.192 236 E C 1.592 178.177 176.600 -0.025 0.000 0.983 236 E CA 0.699 57.083 56.400 -0.028 0.000 0.818 236 E CB -0.172 29.519 29.700 -0.015 0.000 0.758 236 E HN 0.561 nan 8.360 nan 0.000 0.467 237 G N 1.928 110.714 108.800 -0.024 0.000 2.141 237 G HA2 -0.300 3.661 3.960 0.001 0.000 0.242 237 G HA3 -0.300 3.661 3.960 0.001 0.000 0.242 237 G C 0.155 175.061 174.900 0.011 0.000 0.982 237 G CA 0.361 45.450 45.100 -0.019 0.000 0.662 237 G HN 0.280 nan 8.290 nan 0.000 0.527 238 K N 0.419 120.836 120.400 0.029 0.000 2.524 238 K HA 0.157 4.478 4.320 0.001 0.000 0.279 238 K C 0.674 177.338 176.600 0.106 0.000 0.993 238 K CA -0.310 56.024 56.287 0.079 0.000 1.030 238 K CB 0.032 32.578 32.500 0.078 0.000 0.891 238 K HN 0.052 nan 8.250 nan 0.000 0.488 239 L N 5.268 126.606 121.223 0.191 0.000 2.399 239 L HA 0.038 4.379 4.340 0.001 0.000 0.257 239 L C 0.652 177.671 176.870 0.248 0.000 1.236 239 L CA 0.433 55.387 54.840 0.190 0.000 1.144 239 L CB -0.989 41.230 42.059 0.267 0.000 1.379 239 L HN 0.668 nan 8.230 nan 0.000 0.414 240 S N 0.154 115.938 115.700 0.140 0.000 2.608 240 S HA 0.105 4.575 4.470 0.001 0.000 0.261 240 S C 1.225 175.755 174.600 -0.117 0.000 1.314 240 S CA -0.365 57.922 58.200 0.144 0.000 0.992 240 S CB 0.762 64.018 63.200 0.092 0.000 0.935 240 S HN 0.390 nan 8.310 nan 0.000 0.564 241 F N 2.543 122.227 119.950 -0.444 0.000 2.095 241 F HA 0.082 4.609 4.527 0.001 0.000 0.298 241 F C -1.045 174.562 175.800 -0.322 0.000 1.104 241 F CA 1.475 59.024 58.000 -0.752 0.000 1.232 241 F CB -1.313 37.331 39.000 -0.593 0.000 0.987 241 F HN 0.472 nan 8.300 nan 0.000 0.475 242 P HA -0.174 nan 4.420 nan 0.000 0.216 242 P C 2.116 179.341 177.300 -0.124 0.000 1.153 242 P CA 1.464 64.541 63.100 -0.038 0.000 0.848 242 P CB -0.144 31.586 31.700 0.050 0.000 0.787 243 I N -0.787 119.714 120.570 -0.115 0.000 2.208 243 I HA -0.168 4.003 4.170 0.001 0.000 0.245 243 I C 2.279 178.289 176.117 -0.178 0.000 1.097 243 I CA 1.549 62.778 61.300 -0.118 0.000 1.363 243 I CB -1.245 36.708 38.000 -0.078 0.000 1.051 243 I HN -0.130 nan 8.210 nan 0.000 0.413 244 V N 0.679 120.436 119.914 -0.262 0.000 2.343 244 V HA -0.288 3.833 4.120 0.001 0.000 0.247 244 V C 2.621 178.500 176.094 -0.358 0.000 1.051 244 V CA 1.968 64.078 62.300 -0.316 0.000 1.036 244 V CB -0.978 30.602 31.823 -0.406 0.000 0.654 244 V HN 0.503 nan 8.190 nan 0.000 0.451 245 H N 0.897 119.642 119.070 -0.541 0.000 2.321 245 H HA -0.140 4.417 4.556 0.001 0.000 0.300 245 H C 2.246 177.397 175.328 -0.296 0.000 1.087 245 H CA 2.109 57.836 56.048 -0.535 0.000 1.319 245 H CB -0.090 29.244 29.762 -0.713 0.000 1.379 245 H HN 0.361 nan 8.280 nan 0.000 0.501 246 A N 1.442 124.200 122.820 -0.103 0.000 1.908 246 A HA -0.114 4.207 4.320 0.001 0.000 0.218 246 A C 2.950 180.500 177.584 -0.057 0.000 1.181 246 A CA 1.452 53.452 52.037 -0.061 0.000 0.627 246 A CB -0.944 18.025 19.000 -0.051 0.000 0.818 246 A HN 0.450 nan 8.150 nan 0.000 0.445 247 L N -0.370 120.788 121.223 -0.109 0.000 2.093 247 L HA -0.175 4.166 4.340 0.001 0.000 0.208 247 L C 2.329 179.220 176.870 0.035 0.000 1.085 247 L CA 1.182 55.987 54.840 -0.058 0.000 0.755 247 L CB -0.483 41.488 42.059 -0.147 0.000 0.904 247 L HN 0.451 nan 8.230 nan 0.000 0.435 248 N N -0.478 118.156 118.700 -0.109 0.000 2.250 248 N HA -0.157 4.583 4.740 0.001 0.000 0.181 248 N C 1.826 177.250 175.510 -0.144 0.000 1.017 248 N CA 1.051 54.019 53.050 -0.136 0.000 0.866 248 N CB -0.132 38.227 38.487 -0.213 0.000 0.985 248 N HN 0.205 nan 8.380 nan 0.000 0.429 249 F N 2.694 122.416 119.950 -0.379 0.000 2.069 249 F HA -0.256 4.271 4.527 0.001 0.000 0.298 249 F C 2.696 178.403 175.800 -0.156 0.000 1.113 249 F CA 2.101 59.899 58.000 -0.337 0.000 1.214 249 F CB -0.650 38.085 39.000 -0.441 0.000 0.978 249 F HN 0.046 nan 8.300 nan 0.000 0.474 250 T N -1.344 113.333 114.554 0.205 0.000 2.684 250 T HA -0.281 4.069 4.350 0.001 0.000 0.267 250 T C 1.930 176.611 174.700 -0.031 0.000 1.036 250 T CA 1.629 63.821 62.100 0.153 0.000 1.148 250 T CB -0.623 68.389 68.868 0.239 0.000 0.863 250 T HN 0.208 nan 8.240 nan 0.000 0.436 251 K N 1.413 121.777 120.400 -0.061 0.000 2.001 251 K HA -0.102 4.219 4.320 0.001 0.000 0.214 251 K C 2.442 178.919 176.600 -0.204 0.000 1.050 251 K CA 2.338 58.484 56.287 -0.234 0.000 0.934 251 K CB -1.253 31.109 32.500 -0.230 0.000 0.718 251 K HN 0.412 nan 8.250 nan 0.000 0.443 252 T N 1.156 115.582 114.554 -0.213 0.000 2.720 252 T HA -0.067 4.283 4.350 0.001 0.000 0.268 252 T C 1.281 175.822 174.700 -0.266 0.000 1.037 252 T CA 1.364 63.325 62.100 -0.232 0.000 1.144 252 T CB -0.112 68.604 68.868 -0.254 0.000 0.864 252 T HN 0.150 nan 8.240 nan 0.000 0.444 253 K N 0.722 120.901 120.400 -0.367 0.000 2.505 253 K HA 0.203 4.524 4.320 0.001 0.000 0.192 253 K C 1.347 177.835 176.600 -0.187 0.000 1.025 253 K CA 0.250 56.331 56.287 -0.343 0.000 1.086 253 K CB -0.350 31.810 32.500 -0.567 0.000 0.840 253 K HN 0.481 nan 8.250 nan 0.000 0.514 254 G N 2.191 110.897 108.800 -0.157 0.000 2.249 254 G HA2 -0.307 3.654 3.960 0.001 0.000 0.273 254 G HA3 -0.307 3.654 3.960 0.001 0.000 0.273 254 G C -0.188 174.674 174.900 -0.063 0.000 1.036 254 G CA 0.123 45.159 45.100 -0.107 0.000 0.824 254 G HN 0.452 nan 8.290 nan 0.000 0.504 255 Q N 0.146 119.923 119.800 -0.037 0.000 2.835 255 Q HA 0.325 4.666 4.340 0.001 0.000 0.235 255 Q C 1.691 177.714 176.000 0.038 0.000 1.313 255 Q CA 0.160 55.977 55.803 0.024 0.000 1.053 255 Q CB 0.300 29.090 28.738 0.086 0.000 1.443 255 Q HN 0.407 nan 8.270 nan 0.000 0.576 256 T N 0.572 115.131 114.554 0.007 0.000 2.652 256 T HA -0.228 4.123 4.350 0.001 0.000 0.267 256 T C 1.578 176.318 174.700 0.065 0.000 1.039 256 T CA 1.604 63.713 62.100 0.015 0.000 1.153 256 T CB 0.068 68.931 68.868 -0.009 0.000 0.863 256 T HN 0.459 nan 8.240 nan 0.000 0.428 257 E N 1.161 121.390 120.200 0.048 0.000 2.058 257 E HA -0.169 4.181 4.350 0.001 0.000 0.194 257 E C 2.323 178.960 176.600 0.061 0.000 0.997 257 E CA 1.542 57.970 56.400 0.047 0.000 0.801 257 E CB -0.290 29.430 29.700 0.033 0.000 0.746 257 E HN 0.458 nan 8.360 nan 0.000 0.450 258 Q N -1.196 118.647 119.800 0.072 0.000 2.050 258 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 258 Q C 2.104 178.152 176.000 0.081 0.000 0.980 258 Q CA 1.845 57.692 55.803 0.073 0.000 0.840 258 Q CB -0.486 28.305 28.738 0.088 0.000 0.898 258 Q HN 0.544 nan 8.270 nan 0.000 0.424 259 H N 0.386 119.462 119.070 0.010 0.000 2.319 259 H HA -0.098 4.459 4.556 0.001 0.000 0.299 259 H C 1.426 176.748 175.328 -0.010 0.000 1.092 259 H CA 2.143 58.188 56.048 -0.005 0.000 1.302 259 H CB -0.052 29.700 29.762 -0.016 0.000 1.373 259 H HN 0.329 nan 8.280 nan 0.000 0.497 260 N N -0.764 118.008 118.700 0.119 0.000 2.188 260 N HA -0.157 4.584 4.740 0.001 0.000 0.184 260 N C 1.787 177.291 175.510 -0.009 0.000 1.018 260 N CA 0.903 53.983 53.050 0.050 0.000 0.858 260 N CB -0.004 38.527 38.487 0.073 0.000 0.989 260 N HN 0.397 nan 8.380 nan 0.000 0.426 261 E N 1.414 121.615 120.200 0.001 0.000 2.106 261 E HA -0.065 4.285 4.350 0.001 0.000 0.192 261 E C 1.697 178.274 176.600 -0.037 0.000 0.984 261 E CA 0.840 57.234 56.400 -0.009 0.000 0.806 261 E CB -0.094 29.610 29.700 0.006 0.000 0.750 261 E HN 0.321 nan 8.360 nan 0.000 0.458 262 I N 0.169 120.701 120.570 -0.063 0.000 2.179 262 I HA -0.299 3.871 4.170 0.001 0.000 0.242 262 I C 2.276 178.326 176.117 -0.111 0.000 1.088 262 I CA 1.038 62.282 61.300 -0.093 0.000 1.357 262 I CB -0.307 37.616 38.000 -0.128 0.000 1.051 262 I HN 0.157 nan 8.210 nan 0.000 0.409 263 L N 0.027 121.159 121.223 -0.151 0.000 2.012 263 L HA -0.252 4.089 4.340 0.001 0.000 0.210 263 L C 2.794 179.623 176.870 -0.068 0.000 1.073 263 L CA 1.471 56.237 54.840 -0.123 0.000 0.748 263 L CB -0.691 41.291 42.059 -0.128 0.000 0.891 263 L HN 0.217 nan 8.230 nan 0.000 0.431 264 R N 0.617 121.088 120.500 -0.050 0.000 2.083 264 R HA -0.184 4.156 4.340 0.001 0.000 0.237 264 R C 2.332 178.613 176.300 -0.033 0.000 1.137 264 R CA 1.717 57.798 56.100 -0.031 0.000 0.951 264 R CB -0.272 30.017 30.300 -0.018 0.000 0.851 264 R HN 0.314 nan 8.270 nan 0.000 0.434 265 I N 0.850 121.398 120.570 -0.036 0.000 2.226 265 I HA -0.310 3.860 4.170 0.001 0.000 0.245 265 I C 2.272 178.364 176.117 -0.042 0.000 1.100 265 I CA 1.132 62.411 61.300 -0.035 0.000 1.374 265 I CB -0.259 37.721 38.000 -0.034 0.000 1.057 265 I HN 0.261 nan 8.210 nan 0.000 0.413 266 L N 0.253 121.446 121.223 -0.050 0.000 2.042 266 L HA -0.230 4.110 4.340 0.001 0.000 0.210 266 L C 2.406 179.249 176.870 -0.045 0.000 1.076 266 L CA 1.416 56.227 54.840 -0.049 0.000 0.749 266 L CB -0.453 41.574 42.059 -0.054 0.000 0.893 266 L HN 0.294 nan 8.230 nan 0.000 0.432 267 L N -0.715 120.481 121.223 -0.044 0.000 2.478 267 L HA -0.122 4.219 4.340 0.001 0.000 0.223 267 L C 2.254 179.101 176.870 -0.038 0.000 1.140 267 L CA 0.288 55.102 54.840 -0.043 0.000 0.842 267 L CB -0.198 41.837 42.059 -0.039 0.000 0.953 267 L HN 0.291 nan 8.230 nan 0.000 0.452 268 L N -0.619 120.584 121.223 -0.033 0.000 2.217 268 L HA -0.057 4.283 4.340 0.001 0.000 0.211 268 L C 0.729 177.582 176.870 -0.029 0.000 1.107 268 L CA 0.090 54.914 54.840 -0.027 0.000 0.783 268 L CB -0.224 41.822 42.059 -0.022 0.000 0.919 268 L HN 0.269 nan 8.230 nan 0.000 0.442 269 R N 0.409 120.888 120.500 -0.035 0.000 3.333 269 R HA -0.155 4.185 4.340 0.001 0.000 0.256 269 R C 0.243 176.527 176.300 -0.026 0.000 1.010 269 R CA 0.714 56.793 56.100 -0.034 0.000 0.680 269 R CB -2.986 27.293 30.300 -0.036 0.000 1.102 269 R HN 0.247 nan 8.270 nan 0.000 0.440 270 T N -1.186 113.352 114.554 -0.026 0.000 2.909 270 T HA 0.392 4.743 4.350 0.001 0.000 0.286 270 T C 0.971 175.664 174.700 -0.012 0.000 1.002 270 T CA -0.057 62.034 62.100 -0.015 0.000 1.074 270 T CB 0.940 69.801 68.868 -0.012 0.000 0.984 270 T HN 0.267 nan 8.240 nan 0.000 0.495 271 S N 2.451 118.156 115.700 0.008 0.000 2.578 271 S HA 0.157 4.628 4.470 0.001 0.000 0.231 271 S C 0.222 174.854 174.600 0.053 0.000 0.994 271 S CA -0.496 57.723 58.200 0.031 0.000 0.956 271 S CB 0.084 63.311 63.200 0.045 0.000 0.870 271 S HN 0.796 nan 8.310 nan 0.000 0.494 272 D N 2.922 123.346 120.400 0.039 0.000 2.358 272 D HA 0.015 4.656 4.640 0.001 0.000 0.258 272 D C 1.171 177.524 176.300 0.087 0.000 1.223 272 D CA 0.149 54.182 54.000 0.056 0.000 0.886 272 D CB 0.870 41.693 40.800 0.037 0.000 1.120 272 D HN 0.351 nan 8.370 nan 0.000 0.482 273 K N 3.465 123.951 120.400 0.143 0.000 2.103 273 K HA -0.172 4.148 4.320 0.001 0.000 0.207 273 K C 0.868 177.614 176.600 0.243 0.000 1.048 273 K CA 1.074 57.528 56.287 0.278 0.000 0.930 273 K CB 0.150 32.788 32.500 0.230 0.000 0.716 273 K HN 0.344 nan 8.250 nan 0.000 0.444 274 D N 1.170 121.647 120.400 0.128 0.000 2.149 274 D HA -0.053 4.588 4.640 0.001 0.000 0.201 274 D C 2.142 178.494 176.300 0.087 0.000 0.972 274 D CA 1.118 55.177 54.000 0.097 0.000 0.835 274 D CB -0.013 40.821 40.800 0.057 0.000 0.966 274 D HN 0.291 nan 8.370 nan 0.000 0.476 275 I N 1.311 121.920 120.570 0.064 0.000 2.252 275 I HA -0.237 3.933 4.170 0.001 0.000 0.245 275 I C 2.336 178.469 176.117 0.026 0.000 1.102 275 I CA 1.099 62.421 61.300 0.037 0.000 1.385 275 I CB -0.106 37.905 38.000 0.018 0.000 1.064 275 I HN -0.091 nan 8.210 nan 0.000 0.414 276 K N 0.332 120.742 120.400 0.017 0.000 2.097 276 K HA -0.183 4.138 4.320 0.001 0.000 0.205 276 K C 2.068 178.681 176.600 0.022 0.000 1.050 276 K CA 1.134 57.378 56.287 -0.071 0.000 0.938 276 K CB -0.245 32.083 32.500 -0.287 0.000 0.718 276 K HN 0.146 nan 8.250 nan 0.000 0.442 277 L N 2.096 123.438 121.223 0.199 0.000 2.093 277 L HA -0.135 4.206 4.340 0.001 0.000 0.208 277 L C 2.305 179.249 176.870 0.123 0.000 1.085 277 L CA 1.706 56.697 54.840 0.251 0.000 0.755 277 L CB -0.322 41.881 42.059 0.239 0.000 0.904 277 L HN 0.032 nan 8.230 nan 0.000 0.435 278 K N -0.734 119.719 120.400 0.088 0.000 2.057 278 K HA -0.230 4.091 4.320 0.001 0.000 0.207 278 K C 2.142 178.771 176.600 0.047 0.000 1.049 278 K CA 1.903 58.230 56.287 0.066 0.000 0.931 278 K CB -0.367 32.161 32.500 0.047 0.000 0.714 278 K HN 0.316 nan 8.250 nan 0.000 0.440 279 L N 1.767 123.002 121.223 0.020 0.000 2.046 279 L HA -0.114 4.226 4.340 0.001 0.000 0.208 279 L C 2.035 178.896 176.870 -0.016 0.000 1.077 279 L CA 1.535 56.370 54.840 -0.008 0.000 0.747 279 L CB -0.334 41.702 42.059 -0.038 0.000 0.896 279 L HN 0.263 nan 8.230 nan 0.000 0.432 280 I N -0.682 119.881 120.570 -0.010 0.000 2.226 280 I HA -0.277 3.894 4.170 0.001 0.000 0.245 280 I C 2.318 178.410 176.117 -0.040 0.000 1.100 280 I CA 0.950 62.233 61.300 -0.028 0.000 1.374 280 I CB -0.411 37.597 38.000 0.014 0.000 1.057 280 I HN 0.381 nan 8.210 nan 0.000 0.413 281 Q N 0.307 120.119 119.800 0.020 0.000 2.291 281 Q HA -0.059 4.281 4.340 0.001 0.000 0.205 281 Q C 2.240 178.299 176.000 0.098 0.000 0.970 281 Q CA 1.205 57.042 55.803 0.056 0.000 0.876 281 Q CB -0.098 28.784 28.738 0.239 0.000 0.935 281 Q HN 0.599 nan 8.270 nan 0.000 0.455 282 I N 0.353 120.960 120.570 0.062 0.000 2.252 282 I HA -0.247 3.924 4.170 0.001 0.000 0.245 282 I C 2.109 178.217 176.117 -0.015 0.000 1.102 282 I CA 0.853 62.186 61.300 0.054 0.000 1.385 282 I CB -0.181 37.836 38.000 0.027 0.000 1.064 282 I HN 0.151 nan 8.210 nan 0.000 0.414 283 L N 0.155 121.339 121.223 -0.064 0.000 2.141 283 L HA -0.195 4.145 4.340 0.001 0.000 0.209 283 L C 2.498 179.265 176.870 -0.171 0.000 1.094 283 L CA 1.227 56.000 54.840 -0.111 0.000 0.763 283 L CB -0.627 41.371 42.059 -0.102 0.000 0.908 283 L HN 0.275 nan 8.230 nan 0.000 0.437 284 E N 0.628 120.681 120.200 -0.244 0.000 2.028 284 E HA -0.146 4.204 4.350 0.001 0.000 0.190 284 E C 1.861 178.181 176.600 -0.467 0.000 0.984 284 E CA 1.671 57.802 56.400 -0.448 0.000 0.800 284 E CB -0.117 29.133 29.700 -0.750 0.000 0.758 284 E HN 0.420 nan 8.360 nan 0.000 0.448 285 F N -0.443 119.486 119.950 -0.035 0.000 2.622 285 F HA 0.207 4.735 4.527 0.001 0.000 0.288 285 F C 2.107 177.887 175.800 -0.033 0.000 1.120 285 F CA 0.424 58.408 58.000 -0.026 0.000 1.423 285 F CB 0.249 39.243 39.000 -0.010 0.000 1.127 285 F HN 0.083 nan 8.300 nan 0.000 0.588 286 D N 0.156 120.636 120.400 0.133 0.000 2.290 286 D HA -0.095 4.546 4.640 0.001 0.000 0.224 286 D C 2.013 178.265 176.300 -0.079 0.000 0.967 286 D CA 1.932 55.973 54.000 0.069 0.000 0.893 286 D CB 0.152 41.002 40.800 0.083 0.000 1.037 286 D HN 0.281 nan 8.370 nan 0.000 0.477 287 T N -2.267 112.145 114.554 -0.237 0.000 3.044 287 T HA 0.057 4.407 4.350 0.001 0.000 0.250 287 T C 0.682 174.979 174.700 -0.672 0.000 1.081 287 T CA 0.022 61.696 62.100 -0.710 0.000 1.040 287 T CB 0.096 68.711 68.868 -0.422 0.000 0.962 287 T HN 0.046 nan 8.240 nan 0.000 0.506 288 N N 1.065 119.567 118.700 -0.330 0.000 2.725 288 N HA -0.160 4.581 4.740 0.001 0.000 0.249 288 N C 0.819 176.160 175.510 -0.282 0.000 1.103 288 N CA 0.909 53.819 53.050 -0.233 0.000 0.707 288 N CB -1.890 36.504 38.487 -0.156 0.000 1.043 288 N HN 0.455 nan 8.380 nan 0.000 0.553 289 S N -0.035 115.480 115.700 -0.310 0.000 2.423 289 S HA 0.057 4.528 4.470 0.001 0.000 0.231 289 S C 2.029 176.535 174.600 -0.156 0.000 1.014 289 S CA 0.549 58.509 58.200 -0.401 0.000 0.965 289 S CB 0.205 63.316 63.200 -0.149 0.000 0.785 289 S HN 0.383 nan 8.310 nan 0.000 0.495 290 L N 0.847 122.026 121.223 -0.074 0.000 2.044 290 L HA -0.059 4.282 4.340 0.001 0.000 0.205 290 L C 2.832 179.788 176.870 0.143 0.000 1.075 290 L CA 1.168 56.050 54.840 0.071 0.000 0.747 290 L CB -0.760 41.285 42.059 -0.024 0.000 0.903 290 L HN 0.311 nan 8.230 nan 0.000 0.435 291 A N -0.486 122.354 122.820 0.033 0.000 1.908 291 A HA -0.312 4.008 4.320 0.001 0.000 0.218 291 A C 2.206 179.812 177.584 0.038 0.000 1.181 291 A CA 1.780 53.837 52.037 0.033 0.000 0.627 291 A CB -1.017 17.987 19.000 0.006 0.000 0.818 291 A HN 0.493 nan 8.150 nan 0.000 0.445 292 Y N 1.234 121.457 120.300 -0.128 0.000 2.165 292 Y HA -0.202 4.348 4.550 0.001 0.000 0.286 292 Y C 2.603 178.506 175.900 0.006 0.000 1.155 292 Y CA 2.361 60.388 58.100 -0.123 0.000 1.164 292 Y CB -0.567 37.634 38.460 -0.432 0.000 0.978 292 Y HN 0.313 nan 8.280 nan 0.000 0.513 293 T N 0.412 115.089 114.554 0.206 0.000 2.857 293 T HA -0.154 4.196 4.350 0.001 0.000 0.266 293 T C 1.858 176.456 174.700 -0.170 0.000 1.048 293 T CA 1.503 63.713 62.100 0.183 0.000 1.139 293 T CB -0.204 68.880 68.868 0.360 0.000 0.874 293 T HN 0.274 nan 8.240 nan 0.000 0.455 294 K N 1.379 121.623 120.400 -0.261 0.000 2.002 294 K HA -0.130 4.191 4.320 0.001 0.000 0.209 294 K C 2.365 178.811 176.600 -0.256 0.000 1.048 294 K CA 1.307 57.327 56.287 -0.446 0.000 0.930 294 K CB -0.247 32.099 32.500 -0.257 0.000 0.714 294 K HN 0.261 nan 8.250 nan 0.000 0.438 295 N N -0.158 118.440 118.700 -0.169 0.000 2.166 295 N HA -0.195 4.545 4.740 0.001 0.000 0.186 295 N C 1.902 177.311 175.510 -0.169 0.000 1.019 295 N CA 1.076 54.034 53.050 -0.154 0.000 0.856 295 N CB -0.097 38.311 38.487 -0.132 0.000 0.993 295 N HN 0.169 nan 8.380 nan 0.000 0.426 296 F N 1.880 121.605 119.950 -0.373 0.000 2.113 296 F HA -0.013 4.515 4.527 0.001 0.000 0.297 296 F C 2.250 177.864 175.800 -0.311 0.000 1.103 296 F CA 1.034 58.819 58.000 -0.357 0.000 1.248 296 F CB -0.194 38.572 39.000 -0.390 0.000 0.999 296 F HN -0.013 nan 8.300 nan 0.000 0.475 297 I N 0.301 120.810 120.570 -0.101 0.000 2.208 297 I HA -0.372 3.798 4.170 0.001 0.000 0.245 297 I C 1.939 177.935 176.117 -0.202 0.000 1.097 297 I CA 1.934 63.125 61.300 -0.183 0.000 1.363 297 I CB -0.853 36.982 38.000 -0.275 0.000 1.051 297 I HN 0.265 nan 8.210 nan 0.000 0.413 298 N N 0.373 118.954 118.700 -0.197 0.000 2.084 298 N HA -0.228 4.513 4.740 0.001 0.000 0.190 298 N C 1.893 177.298 175.510 -0.175 0.000 1.030 298 N CA 1.049 54.000 53.050 -0.165 0.000 0.849 298 N CB -0.113 38.290 38.487 -0.141 0.000 1.012 298 N HN 0.416 nan 8.380 nan 0.000 0.423 299 Q N 0.799 120.464 119.800 -0.225 0.000 2.061 299 Q HA -0.122 4.219 4.340 0.001 0.000 0.204 299 Q C 2.174 178.023 176.000 -0.251 0.000 0.984 299 Q CA 1.145 56.802 55.803 -0.244 0.000 0.846 299 Q CB -0.138 28.402 28.738 -0.331 0.000 0.902 299 Q HN 0.411 nan 8.270 nan 0.000 0.421 300 L N -0.331 120.703 121.223 -0.315 0.000 2.083 300 L HA -0.176 4.165 4.340 0.001 0.000 0.209 300 L C 2.296 179.066 176.870 -0.167 0.000 1.083 300 L CA 0.683 55.367 54.840 -0.260 0.000 0.752 300 L CB -0.422 41.475 42.059 -0.269 0.000 0.899 300 L HN 0.108 nan 8.230 nan 0.000 0.433 301 V N 0.083 119.909 119.914 -0.147 0.000 2.515 301 V HA -0.219 3.902 4.120 0.001 0.000 0.250 301 V C 2.139 178.187 176.094 -0.076 0.000 1.058 301 V CA 1.496 63.736 62.300 -0.101 0.000 1.064 301 V CB -0.612 31.155 31.823 -0.093 0.000 0.675 301 V HN 0.490 nan 8.190 nan 0.000 0.461 302 N N -0.098 118.547 118.700 -0.091 0.000 2.244 302 N HA -0.057 4.683 4.740 0.001 0.000 0.183 302 N C 1.679 177.155 175.510 -0.057 0.000 1.016 302 N CA 1.155 54.163 53.050 -0.069 0.000 0.866 302 N CB -0.313 38.127 38.487 -0.079 0.000 0.980 302 N HN 0.419 nan 8.380 nan 0.000 0.430 303 M N -0.102 119.453 119.600 -0.076 0.000 2.629 303 M HA -0.022 4.459 4.480 0.001 0.000 0.257 303 M C 1.223 177.515 176.300 -0.013 0.000 1.071 303 M CA 0.908 56.175 55.300 -0.055 0.000 1.077 303 M CB 0.070 32.621 32.600 -0.081 0.000 1.423 303 M HN 0.133 nan 8.290 nan 0.000 0.508 304 I N -1.338 119.232 120.570 0.000 0.000 3.393 304 I HA -0.089 4.081 4.170 0.001 0.000 0.250 304 I C 1.918 178.065 176.117 0.050 0.000 1.122 304 I CA 0.230 61.568 61.300 0.062 0.000 1.484 304 I CB -0.301 37.748 38.000 0.083 0.000 1.468 304 I HN 0.052 nan 8.210 nan 0.000 0.461 305 K N 1.255 121.670 120.400 0.026 0.000 2.218 305 K HA -0.144 4.177 4.320 0.001 0.000 0.205 305 K C 0.709 177.312 176.600 0.006 0.000 1.046 305 K CA 1.181 57.478 56.287 0.017 0.000 0.933 305 K CB -0.159 32.341 32.500 0.001 0.000 0.728 305 K HN 0.278 nan 8.250 nan 0.000 0.454 306 N N 1.314 120.013 118.700 -0.002 0.000 2.279 306 N HA -0.004 4.737 4.740 0.001 0.000 0.226 306 N C -0.462 175.047 175.510 -0.001 0.000 1.126 306 N CA 0.192 53.237 53.050 -0.007 0.000 0.846 306 N CB 0.285 38.761 38.487 -0.018 0.000 1.050 306 N HN 0.243 nan 8.380 nan 0.000 0.502 307 D N 0.000 120.406 120.400 0.010 0.000 6.856 307 D HA 0.000 4.641 4.640 0.001 0.000 0.175 307 D CA 0.000 54.007 54.000 0.012 0.000 0.868 307 D CB 0.000 40.821 40.800 0.035 0.000 0.688 307 D HN 0.000 nan 8.370 nan 0.000 0.683