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 2hqj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTNPKVFFDI SIDNKAAGRI VMELYADTVP KTAENFRALC TGEKGKGRSG DATA SEQUENCE KPLHYKSSVF HRVIPNFMIQ GGDFTRGNGT GGESIYGTTF RDESFSGKAG DATA SEQUENCE RHTGLGCLSM ANAGPNTNGS QFFICTAATP WLDGKHVVFG RVIDGLDVVK DATA SEQUENCE KVERLGSSSG KTRSRIVVSD CGEVAADKS 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 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 T N 2.189 116.762 114.554 0.031 0.000 2.930 2 T HA 0.202 4.556 4.350 0.006 0.000 0.306 2 T C 0.070 174.800 174.700 0.049 0.000 1.045 2 T CA -0.074 62.047 62.100 0.036 0.000 1.134 2 T CB 0.036 68.923 68.868 0.031 0.000 0.961 2 T HN 0.599 nan 8.240 nan 0.000 0.545 3 N N 4.446 123.181 118.700 0.059 0.000 2.420 3 N HA 0.212 4.956 4.740 0.006 0.000 0.262 3 N C -2.214 173.332 175.510 0.060 0.000 1.144 3 N CA -1.646 51.450 53.050 0.076 0.000 0.952 3 N CB 0.482 39.032 38.487 0.106 0.000 1.081 3 N HN 0.393 nan 8.380 nan 0.000 0.480 4 P HA 0.052 nan 4.420 nan 0.000 0.268 4 P C -0.603 176.728 177.300 0.051 0.000 1.208 4 P CA 0.198 63.332 63.100 0.057 0.000 0.777 4 P CB 0.936 32.675 31.700 0.066 0.000 0.875 5 K N 0.623 121.056 120.400 0.055 0.000 2.345 5 K HA 0.550 4.874 4.320 0.006 0.000 0.255 5 K C -0.468 176.179 176.600 0.079 0.000 0.934 5 K CA -0.907 55.413 56.287 0.054 0.000 0.801 5 K CB 1.987 34.520 32.500 0.054 0.000 1.137 5 K HN 0.303 nan 8.250 nan 0.000 0.424 6 V N -0.464 119.488 119.914 0.063 0.000 3.040 6 V HA 0.775 4.899 4.120 0.006 0.000 0.312 6 V C -1.020 175.103 176.094 0.050 0.000 1.115 6 V CA -1.086 61.236 62.300 0.037 0.000 0.998 6 V CB 1.274 33.098 31.823 0.002 0.000 1.042 6 V HN 0.720 nan 8.190 nan 0.000 0.433 7 F N 0.250 120.180 119.950 -0.034 0.000 2.588 7 F HA 0.955 5.486 4.527 0.007 0.000 0.314 7 F C -1.774 174.080 175.800 0.091 0.000 1.069 7 F CA -1.339 56.645 58.000 -0.028 0.000 0.931 7 F CB 1.836 40.858 39.000 0.036 0.000 1.260 7 F HN 0.424 nan 8.300 nan 0.000 0.465 8 F N 1.178 121.278 119.950 0.250 0.000 2.520 8 F HA 0.450 4.981 4.527 0.007 0.000 0.322 8 F C -0.514 175.453 175.800 0.278 0.000 1.103 8 F CA -1.461 56.647 58.000 0.180 0.000 0.926 8 F CB 1.658 40.756 39.000 0.164 0.000 1.154 8 F HN 0.454 nan 8.300 nan 0.000 0.453 9 D N 3.423 124.078 120.400 0.424 0.000 2.168 9 D HA 0.444 5.088 4.640 0.006 0.000 0.246 9 D C -0.321 176.060 176.300 0.136 0.000 1.050 9 D CA -0.055 54.099 54.000 0.257 0.000 0.857 9 D CB 2.190 43.120 40.800 0.217 0.000 1.169 9 D HN 0.093 nan 8.370 nan 0.000 0.453 10 I N 1.323 121.959 120.570 0.110 0.000 2.441 10 I HA 0.260 4.434 4.170 0.006 0.000 0.295 10 I C 0.497 176.626 176.117 0.020 0.000 0.994 10 I CA -0.768 60.556 61.300 0.039 0.000 1.144 10 I CB 1.465 39.532 38.000 0.111 0.000 1.314 10 I HN 0.260 nan 8.210 nan 0.000 0.445 11 S N 6.200 121.885 115.700 -0.026 0.000 2.513 11 S HA 0.839 5.312 4.470 0.006 0.000 0.299 11 S C -0.773 173.818 174.600 -0.015 0.000 1.087 11 S CA -0.730 57.462 58.200 -0.013 0.000 1.012 11 S CB 2.203 65.390 63.200 -0.022 0.000 1.044 11 S HN 0.407 nan 8.310 nan 0.000 0.485 12 I N 1.551 122.123 120.570 0.004 0.000 2.436 12 I HA 0.321 4.495 4.170 0.006 0.000 0.289 12 I C -0.842 175.278 176.117 0.005 0.000 1.010 12 I CA -0.599 60.706 61.300 0.009 0.000 1.098 12 I CB 1.551 39.567 38.000 0.026 0.000 1.266 12 I HN 0.631 nan 8.210 nan 0.000 0.434 13 D N 5.896 126.297 120.400 0.002 0.000 2.813 13 D HA -0.241 4.403 4.640 0.006 0.000 0.218 13 D C 0.339 176.638 176.300 -0.002 0.000 1.240 13 D CA 0.888 54.888 54.000 -0.000 0.000 0.644 13 D CB -0.828 39.975 40.800 0.004 0.000 0.966 13 D HN 0.702 nan 8.370 nan 0.000 0.398 14 N N -1.490 117.205 118.700 -0.007 0.000 2.741 14 N HA -0.264 4.480 4.740 0.006 0.000 0.251 14 N C 0.138 175.647 175.510 -0.001 0.000 1.112 14 N CA 1.388 54.434 53.050 -0.007 0.000 0.750 14 N CB -0.595 37.889 38.487 -0.006 0.000 1.119 14 N HN 0.600 nan 8.380 nan 0.000 0.561 15 K N 0.681 121.083 120.400 0.003 0.000 2.244 15 K HA 0.602 4.926 4.320 0.006 0.000 0.260 15 K C -0.053 176.554 176.600 0.011 0.000 0.951 15 K CA -0.341 55.951 56.287 0.008 0.000 0.826 15 K CB 1.083 33.590 32.500 0.010 0.000 1.108 15 K HN 0.121 nan 8.250 nan 0.000 0.433 16 A N 3.123 125.952 122.820 0.014 0.000 2.566 16 A HA 0.216 4.540 4.320 0.006 0.000 0.245 16 A C 0.691 178.292 177.584 0.028 0.000 1.056 16 A CA 0.867 52.916 52.037 0.021 0.000 0.757 16 A CB 0.035 19.047 19.000 0.020 0.000 0.979 16 A HN 0.912 nan 8.150 nan 0.000 0.508 17 A N 2.392 125.235 122.820 0.039 0.000 2.382 17 A HA 0.597 4.921 4.320 0.006 0.000 0.228 17 A C 1.237 178.856 177.584 0.059 0.000 1.217 17 A CA 1.080 53.146 52.037 0.049 0.000 0.923 17 A CB -0.356 18.680 19.000 0.060 0.000 0.979 17 A HN 2.800 nan 8.150 nan 0.000 0.515 18 G N -0.721 108.117 108.800 0.062 0.000 2.434 18 G HA2 0.121 4.085 3.960 0.006 0.000 0.671 18 G HA3 0.121 4.085 3.960 0.006 0.000 0.671 18 G C -0.593 174.368 174.900 0.102 0.000 1.280 18 G CA -0.360 44.781 45.100 0.068 0.000 0.975 18 G HN 0.714 nan 8.290 nan 0.000 0.510 19 R N -0.589 119.967 120.500 0.094 0.000 2.514 19 R HA 0.744 5.088 4.340 0.006 0.000 0.301 19 R C -0.484 175.898 176.300 0.137 0.000 0.962 19 R CA -0.911 55.266 56.100 0.129 0.000 0.882 19 R CB 0.859 31.197 30.300 0.064 0.000 1.143 19 R HN 0.512 nan 8.270 nan 0.000 0.452 20 I N 4.794 125.481 120.570 0.194 0.000 2.362 20 I HA 0.293 4.467 4.170 0.006 0.000 0.289 20 I C -0.669 175.504 176.117 0.094 0.000 0.994 20 I CA -0.995 60.391 61.300 0.142 0.000 1.158 20 I CB 1.975 40.097 38.000 0.202 0.000 1.315 20 I HN 0.295 nan 8.210 nan 0.000 0.451 21 V N 7.259 127.201 119.914 0.047 0.000 2.459 21 V HA 0.517 4.640 4.120 0.006 0.000 0.295 21 V C -0.026 176.044 176.094 -0.041 0.000 1.029 21 V CA -0.484 61.837 62.300 0.034 0.000 0.874 21 V CB 1.723 33.574 31.823 0.047 0.000 0.985 21 V HN 0.660 nan 8.190 nan 0.000 0.438 22 M N 3.479 123.031 119.600 -0.080 0.000 2.393 22 M HA 0.495 4.979 4.480 0.006 0.000 0.316 22 M C -0.438 175.794 176.300 -0.112 0.000 1.087 22 M CA -0.281 54.929 55.300 -0.149 0.000 0.937 22 M CB 2.390 34.837 32.600 -0.255 0.000 1.668 22 M HN 0.665 nan 8.290 nan 0.000 0.438 23 E N 3.260 123.373 120.200 -0.145 0.000 2.216 23 E HA 0.555 4.909 4.350 0.006 0.000 0.279 23 E C -1.713 174.741 176.600 -0.244 0.000 0.997 23 E CA -0.473 55.863 56.400 -0.106 0.000 0.817 23 E CB 1.096 30.779 29.700 -0.028 0.000 1.096 23 E HN 0.630 nan 8.360 nan 0.000 0.393 24 L N 4.508 125.653 121.223 -0.130 0.000 2.313 24 L HA 0.280 4.624 4.340 0.006 0.000 0.283 24 L C -0.806 176.068 176.870 0.006 0.000 1.013 24 L CA -1.098 53.652 54.840 -0.149 0.000 0.816 24 L CB 0.950 43.035 42.059 0.042 0.000 1.236 24 L HN 0.624 nan 8.230 nan 0.000 0.419 25 Y N 2.175 122.488 120.300 0.022 0.000 2.734 25 Y HA 0.135 4.689 4.550 0.007 0.000 0.353 25 Y C 1.426 177.355 175.900 0.047 0.000 1.244 25 Y CA -0.640 57.471 58.100 0.019 0.000 1.950 25 Y CB -0.752 37.706 38.460 -0.004 0.000 2.028 25 Y HN 0.694 nan 8.280 nan 0.000 0.421 26 A N 0.538 123.465 122.820 0.178 0.000 2.019 26 A HA -0.247 4.076 4.320 0.006 0.000 0.219 26 A C 1.972 179.615 177.584 0.098 0.000 1.164 26 A CA 1.746 53.856 52.037 0.122 0.000 0.644 26 A CB -0.394 18.660 19.000 0.092 0.000 0.805 26 A HN 0.637 nan 8.150 nan 0.000 0.449 27 D N -1.168 119.290 120.400 0.096 0.000 2.178 27 D HA -0.104 4.540 4.640 0.006 0.000 0.201 27 D C 1.433 177.757 176.300 0.041 0.000 0.980 27 D CA 2.074 56.106 54.000 0.053 0.000 0.842 27 D CB -0.743 40.075 40.800 0.030 0.000 0.948 27 D HN 0.331 nan 8.370 nan 0.000 0.472 28 T N -0.973 113.621 114.554 0.067 0.000 3.071 28 T HA 0.161 4.515 4.350 0.006 0.000 0.239 28 T C 0.743 175.480 174.700 0.061 0.000 0.997 28 T CA 0.635 62.763 62.100 0.047 0.000 1.134 28 T CB 0.637 69.526 68.868 0.036 0.000 0.928 28 T HN 0.176 nan 8.240 nan 0.000 0.453 29 V N 0.745 120.721 119.914 0.103 0.000 2.384 29 V HA 0.411 4.535 4.120 0.006 0.000 0.257 29 V C -2.355 173.797 176.094 0.097 0.000 0.969 29 V CA -1.922 60.431 62.300 0.090 0.000 0.910 29 V CB 1.067 32.957 31.823 0.113 0.000 1.150 29 V HN 0.023 nan 8.190 nan 0.000 0.481 30 P HA -0.148 nan 4.420 nan 0.000 0.217 30 P C 1.452 178.794 177.300 0.069 0.000 1.150 30 P CA 1.385 64.525 63.100 0.067 0.000 0.832 30 P CB 0.607 32.331 31.700 0.041 0.000 0.787 31 K N -0.316 120.112 120.400 0.046 0.000 2.062 31 K HA -0.062 4.261 4.320 0.006 0.000 0.205 31 K C 1.903 178.571 176.600 0.113 0.000 1.051 31 K CA 1.636 57.941 56.287 0.030 0.000 0.941 31 K CB -0.392 32.029 32.500 -0.132 0.000 0.719 31 K HN -0.001 nan 8.250 nan 0.000 0.440 32 T N 0.689 115.335 114.554 0.154 0.000 2.777 32 T HA -0.067 4.287 4.350 0.006 0.000 0.266 32 T C 1.873 176.602 174.700 0.048 0.000 1.040 32 T CA 1.184 63.391 62.100 0.178 0.000 1.141 32 T CB -0.208 68.749 68.868 0.147 0.000 0.868 32 T HN 0.371 nan 8.240 nan 0.000 0.444 33 A N 1.524 124.411 122.820 0.112 0.000 1.898 33 A HA -0.087 4.237 4.320 0.006 0.000 0.216 33 A C 2.221 179.895 177.584 0.149 0.000 1.181 33 A CA 1.885 54.020 52.037 0.164 0.000 0.620 33 A CB -0.542 18.554 19.000 0.161 0.000 0.819 33 A HN 0.475 nan 8.150 nan 0.000 0.442 34 E N 0.656 120.917 120.200 0.102 0.000 2.072 34 E HA -0.198 4.156 4.350 0.006 0.000 0.191 34 E C 1.803 178.397 176.600 -0.010 0.000 0.985 34 E CA 1.603 58.038 56.400 0.059 0.000 0.801 34 E CB -0.426 29.314 29.700 0.067 0.000 0.750 34 E HN 0.610 nan 8.360 nan 0.000 0.452 35 N N -0.606 118.070 118.700 -0.040 0.000 2.036 35 N HA -0.216 4.527 4.740 0.006 0.000 0.195 35 N C 1.642 177.134 175.510 -0.031 0.000 1.037 35 N CA 1.794 54.733 53.050 -0.185 0.000 0.855 35 N CB -0.590 37.777 38.487 -0.200 0.000 1.033 35 N HN 0.283 nan 8.380 nan 0.000 0.423 36 F N 1.170 121.085 119.950 -0.058 0.000 2.146 36 F HA 0.032 4.561 4.527 0.004 0.000 0.298 36 F C 2.604 178.461 175.800 0.094 0.000 1.096 36 F CA 1.164 59.207 58.000 0.071 0.000 1.275 36 F CB -0.307 38.720 39.000 0.044 0.000 1.008 36 F HN 0.024 nan 8.300 nan 0.000 0.480 37 R N 0.430 121.044 120.500 0.190 0.000 2.070 37 R HA -0.178 4.166 4.340 0.006 0.000 0.233 37 R C 2.316 178.583 176.300 -0.056 0.000 1.137 37 R CA 1.489 57.633 56.100 0.073 0.000 0.945 37 R CB -0.764 29.584 30.300 0.080 0.000 0.845 37 R HN 0.357 nan 8.270 nan 0.000 0.430 38 A N 0.931 123.693 122.820 -0.097 0.000 1.972 38 A HA -0.095 4.228 4.320 0.006 0.000 0.219 38 A C 2.197 179.636 177.584 -0.242 0.000 1.169 38 A CA 1.046 52.982 52.037 -0.167 0.000 0.635 38 A CB -0.368 18.518 19.000 -0.189 0.000 0.810 38 A HN 0.350 nan 8.150 nan 0.000 0.446 39 L N -1.202 119.839 121.223 -0.303 0.000 2.156 39 L HA -0.169 4.175 4.340 0.006 0.000 0.208 39 L C 2.523 179.202 176.870 -0.318 0.000 1.095 39 L CA 0.725 55.261 54.840 -0.507 0.000 0.770 39 L CB -0.582 40.918 42.059 -0.932 0.000 0.914 39 L HN 0.453 nan 8.230 nan 0.000 0.439 40 C N -0.362 118.848 119.300 -0.150 0.000 2.425 40 C HA -0.139 4.325 4.460 0.006 0.000 0.277 40 C C 3.012 178.005 174.990 0.006 0.000 1.280 40 C CA 1.600 60.623 59.018 0.008 0.000 1.744 40 C CB -0.917 26.773 27.740 -0.083 0.000 1.989 40 C HN 0.668 nan 8.230 nan 0.000 0.491 41 T N -3.045 111.447 114.554 -0.104 0.000 3.044 41 T HA 0.295 4.649 4.350 0.006 0.000 0.255 41 T C 1.644 176.079 174.700 -0.442 0.000 1.073 41 T CA 1.496 63.496 62.100 -0.166 0.000 1.125 41 T CB -0.128 68.654 68.868 -0.142 0.000 0.908 41 T HN 0.896 nan 8.240 nan 0.000 0.480 42 G N 2.296 110.753 108.800 -0.573 0.000 2.184 42 G HA2 -0.364 3.600 3.960 0.006 0.000 0.264 42 G HA3 -0.364 3.600 3.960 0.006 0.000 0.264 42 G C 0.744 175.370 174.900 -0.457 0.000 0.975 42 G CA 0.724 45.325 45.100 -0.831 0.000 0.642 42 G HN 0.804 nan 8.290 nan 0.000 0.536 43 E N 0.091 120.100 120.200 -0.318 0.000 2.333 43 E HA -0.105 4.249 4.350 0.006 0.000 0.198 43 E C 1.751 178.240 176.600 -0.185 0.000 1.007 43 E CA 1.053 57.323 56.400 -0.216 0.000 0.845 43 E CB -0.139 29.466 29.700 -0.158 0.000 0.766 43 E HN 0.351 nan 8.360 nan 0.000 0.507 44 K N 0.863 121.140 120.400 -0.205 0.000 2.459 44 K HA 0.117 4.441 4.320 0.006 0.000 0.193 44 K C 1.161 177.670 176.600 -0.151 0.000 1.030 44 K CA 0.768 56.953 56.287 -0.170 0.000 1.026 44 K CB 0.389 32.777 32.500 -0.187 0.000 0.809 44 K HN 0.353 nan 8.250 nan 0.000 0.504 45 G N 1.915 110.612 108.800 -0.173 0.000 2.498 45 G HA2 -0.283 3.680 3.960 0.006 0.000 0.245 45 G HA3 -0.283 3.680 3.960 0.006 0.000 0.245 45 G C -0.861 173.959 174.900 -0.134 0.000 1.204 45 G CA -0.430 44.587 45.100 -0.139 0.000 0.933 45 G HN 0.185 nan 8.290 nan 0.000 0.574 46 K N 1.049 121.395 120.400 -0.089 0.000 2.118 46 K HA 0.554 4.878 4.320 0.006 0.000 0.267 46 K C 0.890 177.466 176.600 -0.041 0.000 0.991 46 K CA 0.006 56.255 56.287 -0.063 0.000 0.916 46 K CB 1.462 33.940 32.500 -0.037 0.000 1.041 46 K HN 0.891 nan 8.250 nan 0.000 0.455 47 G N 0.808 109.606 108.800 -0.003 0.000 2.535 47 G HA2 0.051 4.015 3.960 0.006 0.000 0.282 47 G HA3 0.051 4.015 3.960 0.006 0.000 0.282 47 G C 0.619 175.538 174.900 0.031 0.000 1.350 47 G CA -0.470 44.650 45.100 0.034 0.000 1.039 47 G HN 0.589 nan 8.290 nan 0.000 0.509 48 R N -0.501 120.022 120.500 0.038 0.000 2.115 48 R HA -0.083 4.261 4.340 0.006 0.000 0.230 48 R C 2.897 179.215 176.300 0.030 0.000 1.111 48 R CA 1.478 57.595 56.100 0.028 0.000 0.976 48 R CB -0.354 29.964 30.300 0.029 0.000 0.870 48 R HN 0.551 nan 8.270 nan 0.000 0.445 49 S N -0.117 115.610 115.700 0.046 0.000 2.419 49 S HA -0.071 4.403 4.470 0.006 0.000 0.235 49 S C 1.697 176.321 174.600 0.040 0.000 1.019 49 S CA 1.020 59.247 58.200 0.045 0.000 0.982 49 S CB -0.258 62.986 63.200 0.073 0.000 0.789 49 S HN 0.560 nan 8.310 nan 0.000 0.490 50 G N 0.830 109.652 108.800 0.037 0.000 2.157 50 G HA2 -0.211 3.753 3.960 0.006 0.000 0.248 50 G HA3 -0.211 3.753 3.960 0.006 0.000 0.248 50 G C -0.037 174.879 174.900 0.027 0.000 0.979 50 G CA 0.320 45.433 45.100 0.022 0.000 0.650 50 G HN 0.596 nan 8.290 nan 0.000 0.529 51 K N 0.384 120.818 120.400 0.057 0.000 2.095 51 K HA 0.554 4.878 4.320 0.006 0.000 0.252 51 K C -2.755 173.845 176.600 -0.000 0.000 0.977 51 K CA -2.419 53.904 56.287 0.059 0.000 0.900 51 K CB 0.794 33.388 32.500 0.158 0.000 1.060 51 K HN 0.002 nan 8.250 nan 0.000 0.449 52 P HA 0.094 nan 4.420 nan 0.000 0.267 52 P C -0.270 176.780 177.300 -0.418 0.000 1.205 52 P CA -0.014 62.984 63.100 -0.169 0.000 0.765 52 P CB 0.243 31.879 31.700 -0.107 0.000 0.828 53 L N 4.623 125.617 121.223 -0.382 0.000 2.400 53 L HA 0.168 4.512 4.340 0.006 0.000 0.262 53 L C 0.679 177.193 176.870 -0.594 0.000 1.309 53 L CA 0.542 55.051 54.840 -0.551 0.000 1.186 53 L CB -1.214 40.675 42.059 -0.284 0.000 1.375 53 L HN 0.538 nan 8.230 nan 0.000 0.433 54 H N -0.009 118.434 119.070 -1.047 0.000 3.129 54 H HA 0.092 4.652 4.556 0.006 0.000 0.342 54 H C -0.517 174.436 175.328 -0.625 0.000 1.092 54 H CA -0.727 54.913 56.048 -0.679 0.000 1.310 54 H CB 1.302 30.814 29.762 -0.416 0.000 1.932 54 H HN 0.201 nan 8.280 nan 0.000 0.507 55 Y N 2.323 122.461 120.300 -0.269 0.000 2.546 55 Y HA 0.041 4.594 4.550 0.004 0.000 0.287 55 Y C 1.276 176.930 175.900 -0.410 0.000 1.158 55 Y CA 0.224 58.182 58.100 -0.236 0.000 1.307 55 Y CB -0.019 38.349 38.460 -0.152 0.000 1.036 55 Y HN 0.299 nan 8.280 nan 0.000 0.532 56 K N 0.658 120.685 120.400 -0.623 0.000 2.451 56 K HA 0.026 4.350 4.320 0.006 0.000 0.280 56 K C 0.812 177.231 176.600 -0.302 0.000 1.020 56 K CA 1.031 56.991 56.287 -0.545 0.000 1.008 56 K CB 0.169 32.191 32.500 -0.797 0.000 0.917 56 K HN 0.256 nan 8.250 nan 0.000 0.478 57 S N 0.254 115.827 115.700 -0.213 0.000 3.084 57 S HA -0.202 4.272 4.470 0.006 0.000 0.277 57 S C 0.161 174.693 174.600 -0.113 0.000 1.295 57 S CA 1.099 59.214 58.200 -0.142 0.000 1.170 57 S CB -2.010 61.130 63.200 -0.101 0.000 1.412 57 S HN 0.918 nan 8.310 nan 0.000 0.669 58 S N 0.250 115.881 115.700 -0.114 0.000 2.600 58 S HA 0.688 5.162 4.470 0.006 0.000 0.265 58 S C 0.219 174.723 174.600 -0.161 0.000 1.325 58 S CA -0.079 58.093 58.200 -0.046 0.000 1.002 58 S CB 1.757 65.020 63.200 0.106 0.000 0.921 58 S HN 0.903 nan 8.310 nan 0.000 0.554 59 V N 1.341 121.207 119.914 -0.080 0.000 2.667 59 V HA 0.581 4.705 4.120 0.006 0.000 0.308 59 V C -1.397 174.695 176.094 -0.003 0.000 1.048 59 V CA -1.166 61.072 62.300 -0.103 0.000 0.928 59 V CB 1.178 33.001 31.823 0.000 0.000 1.004 59 V HN 0.792 nan 8.190 nan 0.000 0.444 60 F N 6.766 126.687 119.950 -0.048 0.000 2.423 60 F HA 0.366 4.895 4.527 0.003 0.000 0.356 60 F C 1.603 177.335 175.800 -0.113 0.000 1.170 60 F CA -0.538 57.389 58.000 -0.121 0.000 1.163 60 F CB -0.134 38.802 39.000 -0.107 0.000 1.318 60 F HN 0.772 nan 8.300 nan 0.000 0.569 61 H N 1.638 120.758 119.070 0.083 0.000 2.544 61 H HA 0.208 4.771 4.556 0.011 0.000 0.269 61 H C 0.289 175.617 175.328 -0.001 0.000 0.970 61 H CA 0.099 56.162 56.048 0.025 0.000 1.219 61 H CB 0.610 30.377 29.762 0.007 0.000 1.421 61 H HN 0.451 nan 8.280 nan 0.000 0.555 62 R N 1.066 121.273 120.500 -0.488 0.000 2.514 62 R HA 0.486 4.830 4.340 0.006 0.000 0.296 62 R C -2.008 174.099 176.300 -0.321 0.000 1.012 62 R CA -0.550 55.361 56.100 -0.316 0.000 0.897 62 R CB 2.268 32.365 30.300 -0.339 0.000 1.184 62 R HN 0.023 nan 8.270 nan 0.000 0.440 63 V N 6.651 126.449 119.914 -0.193 0.000 2.524 63 V HA 0.456 4.580 4.120 0.006 0.000 0.297 63 V C -0.445 175.581 176.094 -0.114 0.000 1.035 63 V CA -0.621 61.568 62.300 -0.185 0.000 0.867 63 V CB 1.874 33.634 31.823 -0.105 0.000 1.004 63 V HN 0.666 nan 8.190 nan 0.000 0.426 64 I N 6.395 126.891 120.570 -0.123 0.000 2.382 64 I HA 0.407 4.581 4.170 0.006 0.000 0.286 64 I C -2.505 173.635 176.117 0.038 0.000 1.002 64 I CA -2.209 59.092 61.300 0.001 0.000 1.135 64 I CB 2.474 40.553 38.000 0.131 0.000 1.288 64 I HN 0.365 nan 8.210 nan 0.000 0.448 65 P HA -0.075 nan 4.420 nan 0.000 0.264 65 P C 0.413 177.769 177.300 0.094 0.000 1.183 65 P CA 0.458 63.587 63.100 0.049 0.000 0.763 65 P CB 0.286 32.006 31.700 0.034 0.000 0.807 66 N N 0.876 119.632 118.700 0.093 0.000 2.741 66 N HA -0.250 4.494 4.740 0.006 0.000 0.250 66 N C -0.398 175.259 175.510 0.244 0.000 1.115 66 N CA 0.230 53.355 53.050 0.126 0.000 0.724 66 N CB -0.573 37.969 38.487 0.091 0.000 1.090 66 N HN 0.356 nan 8.380 nan 0.000 0.558 67 F N 0.342 120.310 119.950 0.031 0.000 1.885 67 F HA 0.424 4.953 4.527 0.003 0.000 0.228 67 F C -0.177 175.612 175.800 -0.017 0.000 1.217 67 F CA 1.447 59.487 58.000 0.066 0.000 1.307 67 F CB 0.002 39.047 39.000 0.074 0.000 1.822 67 F HN 0.093 nan 8.300 nan 0.000 0.336 68 M N 0.516 119.951 119.600 -0.276 0.000 2.790 68 M HA 0.475 4.959 4.480 0.006 0.000 0.272 68 M C -2.140 173.833 176.300 -0.545 0.000 1.168 68 M CA -0.553 54.418 55.300 -0.548 0.000 0.829 68 M CB 1.861 33.807 32.600 -1.090 0.000 1.675 68 M HN -0.013 nan 8.290 nan 0.000 0.505 69 I N 1.330 121.596 120.570 -0.508 0.000 2.377 69 I HA 0.540 4.713 4.170 0.006 0.000 0.293 69 I C -0.738 174.997 176.117 -0.637 0.000 0.987 69 I CA -0.476 60.495 61.300 -0.548 0.000 1.185 69 I CB 1.910 39.551 38.000 -0.597 0.000 1.341 69 I HN 0.758 nan 8.210 nan 0.000 0.455 70 Q N 4.535 123.943 119.800 -0.653 0.000 2.331 70 Q HA 0.707 5.050 4.340 0.006 0.000 0.267 70 Q C -0.684 174.989 176.000 -0.545 0.000 1.006 70 Q CA -0.518 54.935 55.803 -0.583 0.000 0.818 70 Q CB 2.214 30.608 28.738 -0.573 0.000 1.276 70 Q HN 0.886 nan 8.270 nan 0.000 0.450 71 G N 0.249 108.681 108.800 -0.614 0.000 3.021 71 G HA2 0.595 4.559 3.960 0.006 0.000 0.290 71 G HA3 0.595 4.559 3.960 0.006 0.000 0.290 71 G C 0.150 174.764 174.900 -0.477 0.000 1.291 71 G CA -0.240 44.649 45.100 -0.351 0.000 0.834 71 G HN 1.065 nan 8.290 nan 0.000 0.564 72 G N -0.736 108.031 108.800 -0.056 0.000 2.157 72 G HA2 -0.203 3.761 3.960 0.006 0.000 0.239 72 G HA3 -0.203 3.761 3.960 0.006 0.000 0.239 72 G C 0.122 175.220 174.900 0.331 0.000 0.982 72 G CA 0.690 46.054 45.100 0.440 0.000 0.650 72 G HN 0.892 nan 8.290 nan 0.000 0.527 73 D N 0.774 121.263 120.400 0.149 0.000 2.563 73 D HA 0.455 5.098 4.640 0.006 0.000 0.222 73 D C 1.502 177.786 176.300 -0.027 0.000 1.145 73 D CA -0.976 52.989 54.000 -0.059 0.000 1.001 73 D CB -0.773 39.932 40.800 -0.158 0.000 1.049 73 D HN 0.327 nan 8.370 nan 0.000 0.515 74 F N 0.386 120.384 119.950 0.080 0.000 2.780 74 F HA 0.115 4.651 4.527 0.015 0.000 0.299 74 F C 1.909 177.713 175.800 0.007 0.000 1.146 74 F CA 0.472 58.495 58.000 0.038 0.000 1.428 74 F CB -0.719 38.305 39.000 0.039 0.000 1.115 74 F HN 0.144 nan 8.300 nan 0.000 0.583 75 T N -2.577 111.913 114.554 -0.106 0.000 3.010 75 T HA 0.189 4.543 4.350 0.006 0.000 0.252 75 T C 1.754 176.430 174.700 -0.040 0.000 1.047 75 T CA 0.181 62.261 62.100 -0.034 0.000 1.140 75 T CB -0.009 68.802 68.868 -0.096 0.000 0.885 75 T HN 0.221 nan 8.240 nan 0.000 0.464 76 R N 0.310 120.759 120.500 -0.084 0.000 2.469 76 R HA 0.378 4.722 4.340 0.006 0.000 0.250 76 R C 1.902 178.147 176.300 -0.091 0.000 0.909 76 R CA 0.634 56.687 56.100 -0.078 0.000 1.050 76 R CB 0.102 30.345 30.300 -0.095 0.000 1.256 76 R HN 0.558 nan 8.270 nan 0.000 0.550 77 G N 3.035 111.772 108.800 -0.105 0.000 2.186 77 G HA2 -0.344 3.620 3.960 0.006 0.000 0.266 77 G HA3 -0.344 3.620 3.960 0.006 0.000 0.266 77 G C 0.379 175.141 174.900 -0.229 0.000 0.982 77 G CA 1.106 46.141 45.100 -0.107 0.000 0.670 77 G HN 0.507 nan 8.290 nan 0.000 0.533 78 N N -1.374 117.104 118.700 -0.371 0.000 2.116 78 N HA 0.408 5.152 4.740 0.006 0.000 0.230 78 N C 1.366 176.578 175.510 -0.497 0.000 1.326 78 N CA 0.999 53.824 53.050 -0.375 0.000 0.867 78 N CB 0.041 38.444 38.487 -0.140 0.000 1.174 78 N HN 1.495 nan 8.380 nan 0.000 0.506 79 G N 0.084 108.454 108.800 -0.717 0.000 2.213 79 G HA2 -0.325 3.639 3.960 0.006 0.000 0.226 79 G HA3 -0.325 3.639 3.960 0.006 0.000 0.226 79 G C 0.890 175.734 174.900 -0.093 0.000 0.992 79 G CA 0.708 45.645 45.100 -0.270 0.000 0.632 79 G HN 0.683 nan 8.290 nan 0.000 0.511 80 T N -1.411 113.072 114.554 -0.118 0.000 3.044 80 T HA 0.556 4.909 4.350 0.006 0.000 0.250 80 T C 1.395 176.051 174.700 -0.074 0.000 1.081 80 T CA 1.342 63.404 62.100 -0.064 0.000 1.040 80 T CB 0.885 69.723 68.868 -0.051 0.000 0.962 80 T HN 1.360 nan 8.240 nan 0.000 0.506 81 G N -0.335 108.396 108.800 -0.116 0.000 2.971 81 G HA2 0.661 4.625 3.960 0.006 0.000 0.235 81 G HA3 0.661 4.625 3.960 0.006 0.000 0.235 81 G C 0.118 174.903 174.900 -0.192 0.000 1.351 81 G CA -0.520 44.497 45.100 -0.139 0.000 1.039 81 G HN 1.091 nan 8.290 nan 0.000 0.563 82 G N -1.667 106.938 108.800 -0.326 0.000 2.619 82 G HA2 0.267 4.231 3.960 0.006 0.000 0.686 82 G HA3 0.267 4.231 3.960 0.006 0.000 0.686 82 G C -0.961 173.739 174.900 -0.334 0.000 1.256 82 G CA -0.212 44.558 45.100 -0.550 0.000 0.826 82 G HN 0.714 nan 8.290 nan 0.000 0.619 83 E N -0.600 119.400 120.200 -0.333 0.000 2.335 83 E HA 0.569 4.923 4.350 0.006 0.000 0.280 83 E C 0.222 176.902 176.600 0.133 0.000 0.918 83 E CA -0.313 56.083 56.400 -0.007 0.000 0.765 83 E CB 2.052 31.809 29.700 0.096 0.000 1.218 83 E HN 0.969 nan 8.360 nan 0.000 0.425 84 S N 1.457 117.241 115.700 0.140 0.000 2.681 84 S HA 0.305 4.779 4.470 0.006 0.000 0.270 84 S C 1.323 175.854 174.600 -0.114 0.000 1.209 84 S CA -0.617 57.625 58.200 0.070 0.000 0.988 84 S CB 0.453 63.774 63.200 0.201 0.000 1.006 84 S HN 0.667 nan 8.310 nan 0.000 0.558 85 I N -2.251 118.067 120.570 -0.420 0.000 3.001 85 I HA 0.083 4.256 4.170 0.006 0.000 0.268 85 I C 0.625 176.463 176.117 -0.465 0.000 1.267 85 I CA 0.672 61.685 61.300 -0.479 0.000 1.472 85 I CB -0.555 37.094 38.000 -0.586 0.000 1.089 85 I HN 0.579 nan 8.210 nan 0.000 0.468 86 Y N 2.366 122.591 120.300 -0.126 0.000 2.457 86 Y HA 0.611 5.164 4.550 0.005 0.000 0.263 86 Y C 1.319 177.203 175.900 -0.027 0.000 1.164 86 Y CA -0.211 57.825 58.100 -0.107 0.000 1.274 86 Y CB -0.273 38.074 38.460 -0.188 0.000 1.097 86 Y HN 0.360 nan 8.280 nan 0.000 0.523 87 G N -0.501 108.350 108.800 0.086 0.000 2.384 87 G HA2 -0.156 3.808 3.960 0.006 0.000 0.668 87 G HA3 -0.156 3.808 3.960 0.006 0.000 0.668 87 G C 0.748 175.721 174.900 0.121 0.000 1.280 87 G CA -0.337 44.820 45.100 0.094 0.000 0.992 87 G HN 0.243 nan 8.290 nan 0.000 0.512 88 T N -2.247 112.364 114.554 0.096 0.000 2.527 88 T HA 0.016 4.370 4.350 0.006 0.000 0.258 88 T C 1.451 176.234 174.700 0.138 0.000 1.175 88 T CA 3.445 65.598 62.100 0.089 0.000 1.168 88 T CB -1.124 67.781 68.868 0.061 0.000 0.860 88 T HN 2.469 nan 8.240 nan 0.000 0.429 89 T N -0.011 114.646 114.554 0.171 0.000 2.896 89 T HA 0.650 5.004 4.350 0.006 0.000 0.297 89 T C -1.057 173.833 174.700 0.316 0.000 1.108 89 T CA -1.176 61.041 62.100 0.195 0.000 1.004 89 T CB 2.230 71.136 68.868 0.064 0.000 1.159 89 T HN 0.707 nan 8.240 nan 0.000 0.499 90 F N -1.362 118.626 119.950 0.063 0.000 2.613 90 F HA 0.798 5.330 4.527 0.007 0.000 0.314 90 F C -0.195 175.604 175.800 -0.001 0.000 1.075 90 F CA -1.688 56.330 58.000 0.030 0.000 0.945 90 F CB 1.197 40.221 39.000 0.040 0.000 1.310 90 F HN 0.658 nan 8.300 nan 0.000 0.467 91 R N 0.989 121.506 120.500 0.027 0.000 2.784 91 R HA 0.102 4.446 4.340 0.006 0.000 0.266 91 R C -0.805 175.405 176.300 -0.148 0.000 1.044 91 R CA -0.333 55.733 56.100 -0.055 0.000 1.151 91 R CB 0.170 30.471 30.300 0.002 0.000 1.037 91 R HN 0.602 nan 8.270 nan 0.000 0.478 92 D N 2.236 122.549 120.400 -0.146 0.000 2.412 92 D HA -0.066 4.578 4.640 0.006 0.000 0.257 92 D C 0.899 177.053 176.300 -0.244 0.000 1.217 92 D CA 0.513 54.371 54.000 -0.237 0.000 0.897 92 D CB 0.977 41.678 40.800 -0.164 0.000 1.132 92 D HN 0.561 nan 8.370 nan 0.000 0.493 93 E N 1.601 121.668 120.200 -0.223 0.000 2.106 93 E HA -0.116 4.238 4.350 0.006 0.000 0.192 93 E C 0.064 176.554 176.600 -0.184 0.000 0.984 93 E CA 0.432 56.758 56.400 -0.123 0.000 0.806 93 E CB 0.397 30.080 29.700 -0.028 0.000 0.750 93 E HN 0.294 nan 8.360 nan 0.000 0.458 94 S N -2.389 113.091 115.700 -0.366 0.000 0.000 94 S HA 0.253 4.727 4.470 0.006 0.000 0.000 94 S C -1.474 172.786 174.600 -0.566 0.000 0.000 94 S CA -0.780 57.231 58.200 -0.315 0.000 0.000 94 S CB 0.118 63.249 63.200 -0.115 0.000 0.000 94 S HN 0.124 nan 8.310 nan 0.000 0.000 95 F N 1.754 121.728 119.950 0.041 0.000 2.764 95 F HA 0.436 4.966 4.527 0.004 0.000 0.310 95 F C 0.924 176.742 175.800 0.030 0.000 1.124 95 F CA -0.374 57.652 58.000 0.043 0.000 1.252 95 F CB 0.902 39.929 39.000 0.045 0.000 1.010 95 F HN 0.354 nan 8.300 nan 0.000 0.518 96 S N 0.361 116.131 115.700 0.118 0.000 2.565 96 S HA 0.553 5.027 4.470 0.006 0.000 0.274 96 S C 0.950 175.580 174.600 0.049 0.000 1.309 96 S CA 0.162 58.408 58.200 0.077 0.000 1.043 96 S CB 0.991 64.216 63.200 0.041 0.000 0.939 96 S HN 0.728 nan 8.310 nan 0.000 0.504 97 G N 3.142 111.960 108.800 0.030 0.000 2.591 97 G HA2 -0.356 3.608 3.960 0.006 0.000 0.298 97 G HA3 -0.356 3.608 3.960 0.006 0.000 0.298 97 G C 0.735 175.622 174.900 -0.022 0.000 1.195 97 G CA 0.830 45.925 45.100 -0.009 0.000 0.989 97 G HN 0.645 nan 8.290 nan 0.000 0.551 98 K N 0.995 121.344 120.400 -0.085 0.000 2.209 98 K HA 0.222 4.546 4.320 0.006 0.000 0.204 98 K C 2.897 179.499 176.600 0.003 0.000 1.048 98 K CA 1.575 57.781 56.287 -0.135 0.000 0.940 98 K CB -0.335 31.896 32.500 -0.449 0.000 0.729 98 K HN 0.686 nan 8.250 nan 0.000 0.451 99 A N 0.342 123.192 122.820 0.052 0.000 2.168 99 A HA -0.005 4.318 4.320 0.006 0.000 0.215 99 A C 1.943 179.623 177.584 0.161 0.000 1.152 99 A CA 1.480 53.578 52.037 0.102 0.000 0.716 99 A CB -0.284 18.748 19.000 0.054 0.000 0.794 99 A HN 0.388 nan 8.150 nan 0.000 0.465 100 G N -1.499 107.390 108.800 0.149 0.000 3.159 100 G HA2 0.337 4.301 3.960 0.006 0.000 0.232 100 G HA3 0.337 4.301 3.960 0.006 0.000 0.232 100 G C 0.489 175.473 174.900 0.141 0.000 1.116 100 G CA -0.211 45.016 45.100 0.211 0.000 0.767 100 G HN 0.364 nan 8.290 nan 0.000 0.547 101 R N 0.537 121.083 120.500 0.077 0.000 2.468 101 R HA 0.357 4.701 4.340 0.006 0.000 0.302 101 R C -1.161 175.147 176.300 0.013 0.000 1.041 101 R CA -0.669 55.471 56.100 0.066 0.000 0.899 101 R CB 0.525 30.842 30.300 0.029 0.000 1.167 101 R HN 0.233 nan 8.270 nan 0.000 0.483 102 H N 1.426 120.484 119.070 -0.019 0.000 2.764 102 H HA 0.057 4.617 4.556 0.006 0.000 0.341 102 H C 0.856 176.158 175.328 -0.043 0.000 1.072 102 H CA 0.815 56.837 56.048 -0.044 0.000 1.444 102 H CB 1.522 31.213 29.762 -0.117 0.000 1.458 102 H HN 0.622 nan 8.280 nan 0.000 0.572 103 T N 0.288 114.867 114.554 0.042 0.000 3.129 103 T HA 0.439 4.793 4.350 0.006 0.000 0.267 103 T C 1.091 175.802 174.700 0.018 0.000 1.018 103 T CA -0.018 62.094 62.100 0.021 0.000 0.903 103 T CB -0.171 68.704 68.868 0.013 0.000 1.067 103 T HN 0.932 nan 8.240 nan 0.000 0.549 104 G N 1.964 110.780 108.800 0.026 0.000 2.527 104 G HA2 -0.094 3.870 3.960 0.006 0.000 0.227 104 G HA3 -0.094 3.870 3.960 0.006 0.000 0.227 104 G C -0.454 174.458 174.900 0.019 0.000 1.291 104 G CA -0.542 44.571 45.100 0.021 0.000 0.904 104 G HN 0.899 nan 8.290 nan 0.000 0.577 105 L N 1.955 123.189 121.223 0.018 0.000 2.667 105 L HA 0.402 4.746 4.340 0.006 0.000 0.278 105 L C 1.827 178.693 176.870 -0.007 0.000 1.217 105 L CA 2.490 57.336 54.840 0.010 0.000 0.935 105 L CB 0.057 42.124 42.059 0.012 0.000 1.193 105 L HN 2.761 nan 8.230 nan 0.000 0.493 106 G N 2.323 111.111 108.800 -0.021 0.000 2.195 106 G HA2 -0.288 3.676 3.960 0.006 0.000 0.246 106 G HA3 -0.288 3.676 3.960 0.006 0.000 0.246 106 G C 0.552 175.396 174.900 -0.094 0.000 0.984 106 G CA -0.008 45.062 45.100 -0.050 0.000 0.633 106 G HN 0.991 nan 8.290 nan 0.000 0.525 107 C N 1.531 120.788 119.300 -0.072 0.000 2.632 107 C HA 0.647 5.111 4.460 0.006 0.000 0.415 107 C C 0.682 175.562 174.990 -0.182 0.000 1.332 107 C CA -0.589 58.355 59.018 -0.124 0.000 1.874 107 C CB -0.455 27.253 27.740 -0.053 0.000 2.596 107 C HN 0.425 nan 8.230 nan 0.000 0.590 108 L N 6.602 127.576 121.223 -0.415 0.000 2.272 108 L HA 0.528 4.872 4.340 0.006 0.000 0.289 108 L C 0.388 176.875 176.870 -0.638 0.000 1.032 108 L CA 0.844 55.312 54.840 -0.621 0.000 0.810 108 L CB 1.432 42.720 42.059 -1.286 0.000 1.205 108 L HN 0.902 nan 8.230 nan 0.000 0.422 109 S N 4.009 119.651 115.700 -0.097 0.000 2.569 109 S HA 0.712 5.186 4.470 0.006 0.000 0.280 109 S C -0.490 174.371 174.600 0.435 0.000 1.111 109 S CA -1.031 57.282 58.200 0.188 0.000 0.887 109 S CB 1.671 64.999 63.200 0.214 0.000 1.095 109 S HN 0.301 nan 8.310 nan 0.000 0.476 110 M N 2.727 122.539 119.600 0.353 0.000 2.188 110 M HA 0.414 4.898 4.480 0.006 0.000 0.354 110 M C 0.683 176.729 176.300 -0.424 0.000 1.342 110 M CA -0.302 55.046 55.300 0.080 0.000 1.117 110 M CB 0.415 32.980 32.600 -0.058 0.000 1.670 110 M HN 0.999 nan 8.290 nan 0.000 0.466 111 A N 4.833 127.433 122.820 -0.366 0.000 2.313 111 A HA 0.599 4.923 4.320 0.006 0.000 0.261 111 A C 0.192 177.567 177.584 -0.348 0.000 1.090 111 A CA -0.337 51.346 52.037 -0.590 0.000 0.807 111 A CB 0.269 19.187 19.000 -0.136 0.000 1.055 111 A HN 0.958 nan 8.150 nan 0.000 0.492 112 N N -2.249 116.296 118.700 -0.260 0.000 3.039 112 N HA 0.570 5.314 4.740 0.006 0.000 0.257 112 N C -0.721 174.771 175.510 -0.030 0.000 1.497 112 N CA -0.089 52.884 53.050 -0.128 0.000 0.861 112 N CB 1.236 39.636 38.487 -0.146 0.000 1.479 112 N HN 0.675 nan 8.380 nan 0.000 0.547 113 A N -0.920 121.890 122.820 -0.016 0.000 2.713 113 A HA 0.786 5.110 4.320 0.006 0.000 0.296 113 A C 0.723 178.320 177.584 0.021 0.000 1.255 113 A CA 0.256 52.301 52.037 0.014 0.000 0.955 113 A CB -1.384 17.621 19.000 0.009 0.000 1.149 113 A HN 1.583 nan 8.150 nan 0.000 0.538 114 G N -0.140 108.676 108.800 0.026 0.000 2.371 114 G HA2 0.143 4.107 3.960 0.006 0.000 0.663 114 G HA3 0.143 4.107 3.960 0.006 0.000 0.663 114 G C -3.432 171.486 174.900 0.031 0.000 1.311 114 G CA -0.700 44.421 45.100 0.035 0.000 0.985 114 G HN 0.102 nan 8.290 nan 0.000 0.566 115 P HA 0.165 nan 4.420 nan 0.000 0.264 115 P C 0.240 177.557 177.300 0.030 0.000 1.183 115 P CA 0.497 63.632 63.100 0.058 0.000 0.763 115 P CB 0.153 31.889 31.700 0.060 0.000 0.807 116 N N 0.063 118.775 118.700 0.020 0.000 2.758 116 N HA -0.125 4.619 4.740 0.006 0.000 0.248 116 N C -0.320 175.148 175.510 -0.070 0.000 1.076 116 N CA 1.513 54.544 53.050 -0.032 0.000 0.696 116 N CB -1.971 36.517 38.487 0.003 0.000 0.979 116 N HN 0.648 nan 8.380 nan 0.000 0.550 117 T N -3.203 111.290 114.554 -0.102 0.000 3.697 117 T HA 0.198 4.552 4.350 0.006 0.000 0.260 117 T C -0.008 174.590 174.700 -0.170 0.000 0.998 117 T CA -0.712 61.329 62.100 -0.099 0.000 1.128 117 T CB 0.277 69.121 68.868 -0.040 0.000 1.082 117 T HN 0.028 nan 8.240 nan 0.000 0.541 118 N N 0.954 119.432 118.700 -0.371 0.000 2.518 118 N HA 0.445 5.189 4.740 0.006 0.000 0.266 118 N C 0.665 176.044 175.510 -0.218 0.000 1.196 118 N CA 0.259 53.016 53.050 -0.488 0.000 0.947 118 N CB 1.756 39.575 38.487 -1.114 0.000 1.098 118 N HN 0.629 nan 8.380 nan 0.000 0.450 119 G N 0.157 108.969 108.800 0.021 0.000 3.054 119 G HA2 0.083 4.047 3.960 0.006 0.000 0.201 119 G HA3 0.083 4.047 3.960 0.006 0.000 0.201 119 G C 0.517 175.579 174.900 0.269 0.000 1.694 119 G CA -0.043 45.162 45.100 0.175 0.000 0.742 119 G HN 0.519 nan 8.290 nan 0.000 0.790 120 S N -0.848 114.975 115.700 0.206 0.000 2.559 120 S HA 0.293 4.767 4.470 0.006 0.000 0.226 120 S C 0.657 175.594 174.600 0.561 0.000 1.030 120 S CA -0.146 58.281 58.200 0.379 0.000 0.956 120 S CB 0.252 63.618 63.200 0.277 0.000 0.900 120 S HN 0.403 nan 8.310 nan 0.000 0.510 121 Q N 1.127 121.125 119.800 0.330 0.000 2.340 121 Q HA 0.562 4.906 4.340 0.006 0.000 0.249 121 Q C -0.915 175.317 176.000 0.387 0.000 0.957 121 Q CA -0.318 55.660 55.803 0.292 0.000 0.882 121 Q CB 0.790 29.619 28.738 0.152 0.000 1.235 121 Q HN 0.630 nan 8.270 nan 0.000 0.439 122 F N -1.042 119.123 119.950 0.358 0.000 2.664 122 F HA 0.682 5.216 4.527 0.012 0.000 0.317 122 F C -1.492 174.605 175.800 0.495 0.000 1.108 122 F CA -1.460 56.773 58.000 0.388 0.000 0.957 122 F CB 0.940 40.253 39.000 0.521 0.000 1.365 122 F HN 0.195 nan 8.300 nan 0.000 0.475 123 F N 2.120 122.247 119.950 0.295 0.000 2.469 123 F HA 0.586 5.113 4.527 0.000 0.000 0.332 123 F C -0.120 175.781 175.800 0.168 0.000 1.103 123 F CA -2.185 55.875 58.000 0.100 0.000 0.979 123 F CB 1.848 40.896 39.000 0.080 0.000 1.137 123 F HN 0.366 nan 8.300 nan 0.000 0.463 124 I N 3.613 124.301 120.570 0.196 0.000 2.291 124 I HA 0.198 4.372 4.170 0.006 0.000 0.290 124 I C -0.318 175.787 176.117 -0.019 0.000 1.050 124 I CA -0.272 61.061 61.300 0.055 0.000 1.245 124 I CB 0.436 38.423 38.000 -0.021 0.000 1.405 124 I HN 0.436 nan 8.210 nan 0.000 0.478 125 C N 3.893 123.215 119.300 0.036 0.000 2.652 125 C HA 0.184 4.648 4.460 0.006 0.000 0.412 125 C C 1.825 176.815 174.990 0.001 0.000 1.294 125 C CA -0.222 58.816 59.018 0.034 0.000 2.127 125 C CB 0.375 28.178 27.740 0.104 0.000 2.691 125 C HN 0.860 nan 8.230 nan 0.000 0.615 126 T N -1.686 112.877 114.554 0.015 0.000 3.040 126 T HA 0.555 4.909 4.350 0.006 0.000 0.266 126 T C 0.023 174.756 174.700 0.055 0.000 1.005 126 T CA 0.478 62.589 62.100 0.020 0.000 0.906 126 T CB 0.113 68.980 68.868 -0.002 0.000 1.082 126 T HN 1.148 nan 8.240 nan 0.000 0.531 127 A N 0.660 123.529 122.820 0.082 0.000 2.536 127 A HA 0.867 5.190 4.320 0.006 0.000 0.293 127 A C -0.680 176.940 177.584 0.060 0.000 1.119 127 A CA -0.673 51.416 52.037 0.087 0.000 0.654 127 A CB 0.259 19.338 19.000 0.132 0.000 1.291 127 A HN 0.833 nan 8.150 nan 0.000 0.439 128 A N 0.329 123.174 122.820 0.041 0.000 2.511 128 A HA 0.520 4.844 4.320 0.006 0.000 0.242 128 A C 0.691 178.154 177.584 -0.202 0.000 1.069 128 A CA 0.939 52.959 52.037 -0.030 0.000 0.763 128 A CB -0.655 18.349 19.000 0.007 0.000 1.001 128 A HN 2.036 nan 8.150 nan 0.000 0.498 129 T N 0.402 114.674 114.554 -0.471 0.000 3.658 129 T HA 0.447 4.801 4.350 0.006 0.000 0.245 129 T C -2.088 171.912 174.700 -1.166 0.000 1.292 129 T CA -0.836 60.458 62.100 -1.343 0.000 1.598 129 T CB 0.957 69.259 68.868 -0.943 0.000 0.861 129 T HN 0.421 nan 8.240 nan 0.000 0.663 130 P HA -0.045 nan 4.420 nan 0.000 0.222 130 P C 1.324 178.482 177.300 -0.236 0.000 1.147 130 P CA 0.721 63.652 63.100 -0.282 0.000 0.790 130 P CB -0.339 31.329 31.700 -0.052 0.000 0.780 131 W N 0.058 121.275 121.300 -0.138 0.000 2.525 131 W HA 0.044 4.706 4.660 0.003 0.000 0.259 131 W C 1.400 177.802 176.519 -0.195 0.000 1.253 131 W CA 0.239 57.499 57.345 -0.142 0.000 1.262 131 W CB -1.764 27.617 29.460 -0.132 0.000 1.122 131 W HN -0.203 nan 8.180 nan 0.000 0.607 132 L N 0.887 121.691 121.223 -0.697 0.000 2.509 132 L HA 0.077 4.421 4.340 0.006 0.000 0.222 132 L C 0.306 176.947 176.870 -0.382 0.000 1.123 132 L CA 0.046 54.489 54.840 -0.662 0.000 0.856 132 L CB -0.841 40.520 42.059 -1.164 0.000 0.985 132 L HN -0.246 nan 8.230 nan 0.000 0.456 133 D N 1.603 121.838 120.400 -0.275 0.000 2.520 133 D HA 0.180 4.824 4.640 0.006 0.000 0.243 133 D C 1.297 177.544 176.300 -0.087 0.000 1.160 133 D CA 1.392 55.402 54.000 0.016 0.000 0.877 133 D CB 0.737 41.546 40.800 0.015 0.000 1.150 133 D HN 0.312 nan 8.370 nan 0.000 0.494 134 G N 2.403 111.111 108.800 -0.153 0.000 2.162 134 G HA2 -0.374 3.589 3.960 0.006 0.000 0.260 134 G HA3 -0.374 3.589 3.960 0.006 0.000 0.260 134 G C 1.066 175.461 174.900 -0.840 0.000 0.976 134 G CA 0.678 45.325 45.100 -0.753 0.000 0.655 134 G HN 0.539 nan 8.290 nan 0.000 0.533 135 K N -1.342 118.912 120.400 -0.243 0.000 2.362 135 K HA 0.162 4.485 4.320 0.006 0.000 0.203 135 K C 0.217 177.033 176.600 0.360 0.000 1.198 135 K CA -0.046 56.248 56.287 0.012 0.000 0.908 135 K CB 0.438 32.964 32.500 0.043 0.000 1.236 135 K HN 0.377 nan 8.250 nan 0.000 0.487 136 H N 0.904 120.098 119.070 0.206 0.000 2.517 136 H HA 0.205 4.764 4.556 0.004 0.000 0.317 136 H C -0.799 174.772 175.328 0.405 0.000 1.080 136 H CA -0.785 55.412 56.048 0.249 0.000 1.301 136 H CB 1.026 30.908 29.762 0.199 0.000 1.425 136 H HN -0.205 nan 8.280 nan 0.000 0.471 137 V N 5.290 125.419 119.914 0.359 0.000 2.485 137 V HA -0.008 4.115 4.120 0.006 0.000 0.287 137 V C 0.230 176.460 176.094 0.227 0.000 1.022 137 V CA -0.199 62.221 62.300 0.201 0.000 1.067 137 V CB 0.401 32.192 31.823 -0.054 0.000 0.967 137 V HN 0.472 nan 8.190 nan 0.000 0.479 138 V N 7.352 127.337 119.914 0.118 0.000 2.461 138 V HA 0.245 4.369 4.120 0.006 0.000 0.275 138 V C 0.452 176.615 176.094 0.116 0.000 1.047 138 V CA 0.085 62.365 62.300 -0.033 0.000 0.955 138 V CB 0.664 32.364 31.823 -0.205 0.000 0.988 138 V HN 0.921 nan 8.190 nan 0.000 0.471 139 F N 1.870 121.738 119.950 -0.137 0.000 2.899 139 F HA 0.821 5.351 4.527 0.005 0.000 0.337 139 F C 0.446 175.881 175.800 -0.608 0.000 1.129 139 F CA -0.061 57.826 58.000 -0.188 0.000 1.128 139 F CB 0.264 39.180 39.000 -0.139 0.000 1.154 139 F HN 0.621 nan 8.300 nan 0.000 0.531 140 G N 1.132 109.095 108.800 -1.395 0.000 2.342 140 G HA2 0.554 4.518 3.960 0.006 0.000 0.297 140 G HA3 0.554 4.518 3.960 0.006 0.000 0.297 140 G C -1.950 172.311 174.900 -1.065 0.000 1.313 140 G CA -0.847 43.275 45.100 -1.630 0.000 0.830 140 G HN 0.509 nan 8.290 nan 0.000 0.506 141 R N -1.556 118.526 120.500 -0.696 0.000 2.739 141 R HA 0.721 5.064 4.340 0.006 0.000 0.271 141 R C -1.325 174.821 176.300 -0.256 0.000 1.010 141 R CA -0.938 54.953 56.100 -0.348 0.000 0.897 141 R CB 1.544 31.772 30.300 -0.121 0.000 1.236 141 R HN 0.466 nan 8.270 nan 0.000 0.466 142 V N 3.016 122.825 119.914 -0.175 0.000 2.479 142 V HA 0.087 4.211 4.120 0.006 0.000 0.281 142 V C 1.303 177.359 176.094 -0.064 0.000 1.031 142 V CA 0.046 62.279 62.300 -0.111 0.000 1.038 142 V CB 0.564 32.344 31.823 -0.071 0.000 0.981 142 V HN 0.798 nan 8.190 nan 0.000 0.478 143 I N -0.160 120.381 120.570 -0.048 0.000 4.057 143 I HA 0.543 4.717 4.170 0.006 0.000 0.334 143 I C 0.246 176.359 176.117 -0.006 0.000 1.308 143 I CA 0.339 61.627 61.300 -0.019 0.000 1.125 143 I CB 0.687 38.681 38.000 -0.011 0.000 1.034 143 I HN 0.507 nan 8.210 nan 0.000 0.401 144 D N 0.448 120.846 120.400 -0.002 0.000 2.736 144 D HA 0.458 5.102 4.640 0.006 0.000 0.223 144 D C 0.318 176.631 176.300 0.020 0.000 1.231 144 D CA 0.407 54.412 54.000 0.009 0.000 0.818 144 D CB 2.208 43.015 40.800 0.011 0.000 1.587 144 D HN 0.241 nan 8.370 nan 0.000 0.463 145 G N 1.786 110.601 108.800 0.026 0.000 2.142 145 G HA2 -0.239 3.724 3.960 0.006 0.000 0.225 145 G HA3 -0.239 3.724 3.960 0.006 0.000 0.225 145 G C 1.200 176.125 174.900 0.043 0.000 1.015 145 G CA 0.457 45.583 45.100 0.043 0.000 0.716 145 G HN 0.475 nan 8.290 nan 0.000 0.508 146 L N 0.570 121.809 121.223 0.027 0.000 2.127 146 L HA -0.084 4.260 4.340 0.006 0.000 0.211 146 L C 2.905 179.793 176.870 0.029 0.000 1.089 146 L CA 1.865 56.719 54.840 0.023 0.000 0.757 146 L CB -0.431 41.636 42.059 0.013 0.000 0.899 146 L HN 0.572 nan 8.230 nan 0.000 0.434 147 D N -0.000 120.418 120.400 0.030 0.000 2.149 147 D HA -0.168 4.476 4.640 0.006 0.000 0.198 147 D C 2.000 178.327 176.300 0.045 0.000 0.990 147 D CA 1.371 55.390 54.000 0.033 0.000 0.839 147 D CB -0.611 40.207 40.800 0.029 0.000 0.948 147 D HN 0.263 nan 8.370 nan 0.000 0.460 148 V N 0.808 120.757 119.914 0.059 0.000 2.488 148 V HA -0.160 3.964 4.120 0.006 0.000 0.246 148 V C 2.956 179.106 176.094 0.093 0.000 1.046 148 V CA 0.805 63.155 62.300 0.084 0.000 1.053 148 V CB -0.258 31.630 31.823 0.108 0.000 0.679 148 V HN 0.080 nan 8.190 nan 0.000 0.458 149 V N 0.147 120.108 119.914 0.078 0.000 2.287 149 V HA -0.285 3.839 4.120 0.006 0.000 0.248 149 V C 2.573 178.685 176.094 0.030 0.000 1.053 149 V CA 1.980 64.309 62.300 0.050 0.000 1.027 149 V CB -0.718 31.119 31.823 0.023 0.000 0.646 149 V HN 0.519 nan 8.190 nan 0.000 0.447 150 K N -0.089 120.329 120.400 0.030 0.000 2.097 150 K HA -0.202 4.122 4.320 0.006 0.000 0.206 150 K C 2.234 178.852 176.600 0.030 0.000 1.049 150 K CA 1.219 57.521 56.287 0.024 0.000 0.933 150 K CB -0.244 32.270 32.500 0.023 0.000 0.717 150 K HN 0.399 nan 8.250 nan 0.000 0.442 151 K N 1.125 121.550 120.400 0.042 0.000 2.032 151 K HA -0.128 4.196 4.320 0.006 0.000 0.209 151 K C 2.076 178.707 176.600 0.052 0.000 1.048 151 K CA 1.198 57.512 56.287 0.046 0.000 0.927 151 K CB 0.034 32.567 32.500 0.055 0.000 0.712 151 K HN -0.107 nan 8.250 nan 0.000 0.441 152 V N 1.461 121.416 119.914 0.069 0.000 2.343 152 V HA -0.232 3.892 4.120 0.006 0.000 0.247 152 V C 2.348 178.462 176.094 0.034 0.000 1.051 152 V CA 2.129 64.478 62.300 0.082 0.000 1.036 152 V CB -0.510 31.398 31.823 0.142 0.000 0.654 152 V HN 0.486 nan 8.190 nan 0.000 0.451 153 E N 0.352 120.557 120.200 0.008 0.000 2.085 153 E HA -0.295 4.059 4.350 0.006 0.000 0.194 153 E C 2.304 178.906 176.600 0.003 0.000 0.994 153 E CA 1.380 57.773 56.400 -0.012 0.000 0.801 153 E CB -0.035 29.659 29.700 -0.011 0.000 0.743 153 E HN 0.345 nan 8.360 nan 0.000 0.453 154 R N 0.122 120.631 120.500 0.015 0.000 2.241 154 R HA -0.011 4.332 4.340 0.006 0.000 0.224 154 R C 1.969 178.279 176.300 0.017 0.000 1.101 154 R CA 0.668 56.778 56.100 0.017 0.000 0.995 154 R CB -0.302 30.009 30.300 0.020 0.000 0.870 154 R HN 0.320 nan 8.270 nan 0.000 0.463 155 L N -0.873 120.362 121.223 0.020 0.000 2.591 155 L HA 0.223 4.567 4.340 0.006 0.000 0.228 155 L C 1.350 178.228 176.870 0.013 0.000 1.133 155 L CA -0.078 54.774 54.840 0.021 0.000 0.880 155 L CB -0.234 41.844 42.059 0.031 0.000 1.033 155 L HN 0.152 nan 8.230 nan 0.000 0.450 156 G N -0.127 108.675 108.800 0.004 0.000 2.516 156 G HA2 0.409 4.373 3.960 0.006 0.000 0.276 156 G HA3 0.409 4.373 3.960 0.006 0.000 0.276 156 G C -0.234 174.668 174.900 0.003 0.000 1.390 156 G CA 0.316 45.413 45.100 -0.005 0.000 1.050 156 G HN 0.261 nan 8.290 nan 0.000 0.519 157 S N -3.156 112.546 115.700 0.003 0.000 2.615 157 S HA 0.449 4.923 4.470 0.006 0.000 0.269 157 S C 0.850 175.460 174.600 0.017 0.000 1.161 157 S CA 0.266 58.472 58.200 0.010 0.000 0.817 157 S CB 1.241 64.447 63.200 0.010 0.000 1.131 157 S HN 0.414 nan 8.310 nan 0.000 0.467 158 S N 1.571 117.281 115.700 0.018 0.000 2.365 158 S HA -0.153 4.321 4.470 0.006 0.000 0.225 158 S C 2.137 176.754 174.600 0.029 0.000 1.039 158 S CA 2.099 60.312 58.200 0.022 0.000 1.033 158 S CB -0.803 62.403 63.200 0.009 0.000 0.887 158 S HN 1.087 nan 8.310 nan 0.000 0.447 159 S N 0.275 115.989 115.700 0.022 0.000 2.481 159 S HA 0.212 4.686 4.470 0.006 0.000 0.231 159 S C 1.657 176.274 174.600 0.028 0.000 0.996 159 S CA 1.136 59.352 58.200 0.026 0.000 0.942 159 S CB -0.293 62.920 63.200 0.021 0.000 0.768 159 S HN 0.887 nan 8.310 nan 0.000 0.520 160 G N 0.790 109.599 108.800 0.016 0.000 2.213 160 G HA2 -0.229 3.735 3.960 0.006 0.000 0.236 160 G HA3 -0.229 3.735 3.960 0.006 0.000 0.236 160 G C -0.019 174.875 174.900 -0.011 0.000 0.991 160 G CA -0.001 45.093 45.100 -0.011 0.000 0.629 160 G HN 0.580 nan 8.290 nan 0.000 0.517 161 K N 1.864 122.270 120.400 0.009 0.000 2.382 161 K HA 0.448 4.771 4.320 0.006 0.000 0.275 161 K C 0.717 177.323 176.600 0.011 0.000 1.009 161 K CA 0.784 57.081 56.287 0.016 0.000 0.970 161 K CB 0.668 33.180 32.500 0.021 0.000 0.934 161 K HN 0.414 nan 8.250 nan 0.000 0.479 162 T N -0.309 114.256 114.554 0.018 0.000 2.895 162 T HA 0.359 4.713 4.350 0.006 0.000 0.283 162 T C 0.600 175.312 174.700 0.021 0.000 1.014 162 T CA -1.097 61.014 62.100 0.019 0.000 1.037 162 T CB 1.449 70.333 68.868 0.027 0.000 1.006 162 T HN 0.370 nan 8.240 nan 0.000 0.468 163 R N 1.173 121.684 120.500 0.018 0.000 2.393 163 R HA 0.319 4.663 4.340 0.006 0.000 0.244 163 R C 0.338 176.647 176.300 0.015 0.000 0.920 163 R CA -0.195 55.915 56.100 0.016 0.000 1.076 163 R CB -0.498 29.809 30.300 0.013 0.000 1.119 163 R HN 0.867 nan 8.270 nan 0.000 0.524 164 S N -0.765 114.946 115.700 0.018 0.000 2.595 164 S HA 0.556 5.030 4.470 0.006 0.000 0.281 164 S C -0.365 174.245 174.600 0.017 0.000 1.117 164 S CA -0.983 57.226 58.200 0.015 0.000 0.873 164 S CB 2.356 65.565 63.200 0.015 0.000 1.108 164 S HN -0.030 nan 8.310 nan 0.000 0.477 165 R N 0.513 121.019 120.500 0.009 0.000 2.267 165 R HA 0.450 4.793 4.340 0.006 0.000 0.319 165 R C -0.991 175.302 176.300 -0.010 0.000 1.067 165 R CA -0.106 55.994 56.100 0.001 0.000 0.936 165 R CB 0.217 30.512 30.300 -0.009 0.000 1.006 165 R HN 0.578 nan 8.270 nan 0.000 0.452 166 I N 4.122 124.685 120.570 -0.012 0.000 2.359 166 I HA 0.223 4.397 4.170 0.006 0.000 0.284 166 I C -0.609 175.398 176.117 -0.184 0.000 1.018 166 I CA -0.572 60.707 61.300 -0.034 0.000 1.173 166 I CB 1.595 39.641 38.000 0.078 0.000 1.326 166 I HN 0.202 nan 8.210 nan 0.000 0.462 167 V N 6.778 126.566 119.914 -0.210 0.000 2.555 167 V HA 0.291 4.415 4.120 0.006 0.000 0.302 167 V C 0.201 176.077 176.094 -0.363 0.000 1.038 167 V CA -0.875 61.259 62.300 -0.277 0.000 0.887 167 V CB 2.280 34.012 31.823 -0.153 0.000 0.991 167 V HN 0.328 nan 8.190 nan 0.000 0.434 168 V N 4.511 124.132 119.914 -0.488 0.000 2.302 168 V HA 0.036 4.160 4.120 0.006 0.000 0.244 168 V C 1.546 177.500 176.094 -0.233 0.000 1.160 168 V CA 0.770 62.810 62.300 -0.433 0.000 1.127 168 V CB 0.019 31.448 31.823 -0.657 0.000 1.253 168 V HN 1.137 nan 8.190 nan 0.000 0.496 169 S N 1.495 117.116 115.700 -0.132 0.000 2.453 169 S HA -0.003 4.471 4.470 0.006 0.000 0.231 169 S C 0.516 175.096 174.600 -0.034 0.000 1.005 169 S CA 0.404 58.561 58.200 -0.072 0.000 0.949 169 S CB 0.192 63.372 63.200 -0.033 0.000 0.774 169 S HN 0.694 nan 8.310 nan 0.000 0.510 170 D N -0.713 119.694 120.400 0.012 0.000 2.609 170 D HA 0.611 5.255 4.640 0.006 0.000 0.239 170 D C -1.138 175.223 176.300 0.102 0.000 1.229 170 D CA -0.381 53.662 54.000 0.071 0.000 0.808 170 D CB 2.060 42.967 40.800 0.177 0.000 1.448 170 D HN 0.424 nan 8.370 nan 0.000 0.433 171 C N 0.042 119.338 119.300 -0.006 0.000 3.321 171 C HA 1.108 5.572 4.460 0.006 0.000 0.329 171 C C 0.032 174.650 174.990 -0.620 0.000 1.394 171 C CA -0.074 58.770 59.018 -0.290 0.000 1.291 171 C CB 1.200 28.947 27.740 0.013 0.000 1.606 171 C HN 0.823 nan 8.230 nan 0.000 0.463 172 G N -0.047 108.059 108.800 -1.157 0.000 2.320 172 G HA2 0.506 4.470 3.960 0.006 0.000 0.296 172 G HA3 0.506 4.470 3.960 0.006 0.000 0.296 172 G C -2.253 172.358 174.900 -0.482 0.000 1.306 172 G CA -0.323 44.387 45.100 -0.649 0.000 0.836 172 G HN 1.159 nan 8.290 nan 0.000 0.517 173 E N -0.524 119.617 120.200 -0.099 0.000 2.204 173 E HA 0.531 4.884 4.350 0.006 0.000 0.276 173 E C -0.470 176.248 176.600 0.198 0.000 0.974 173 E CA -0.684 55.741 56.400 0.041 0.000 0.815 173 E CB 1.749 31.463 29.700 0.024 0.000 1.119 173 E HN 0.269 nan 8.360 nan 0.000 0.393 174 V N 4.198 124.246 119.914 0.223 0.000 2.338 174 V HA 0.249 4.373 4.120 0.006 0.000 0.255 174 V C 0.587 176.741 176.094 0.099 0.000 1.082 174 V CA -0.360 62.045 62.300 0.176 0.000 0.951 174 V CB -0.131 31.785 31.823 0.155 0.000 1.102 174 V HN 0.774 nan 8.190 nan 0.000 0.489 175 A N 4.348 127.217 122.820 0.082 0.000 2.507 175 A HA 0.517 4.841 4.320 0.006 0.000 0.235 175 A C 1.656 179.266 177.584 0.042 0.000 1.070 175 A CA 0.515 52.584 52.037 0.053 0.000 0.768 175 A CB 0.291 19.317 19.000 0.044 0.000 1.011 175 A HN 1.145 nan 8.150 nan 0.000 0.502 176 A N 1.519 124.359 122.820 0.033 0.000 1.841 176 A HA -0.049 4.274 4.320 0.006 0.000 0.216 176 A C 0.776 178.374 177.584 0.022 0.000 1.199 176 A CA 1.588 53.641 52.037 0.027 0.000 0.621 176 A CB -0.514 18.500 19.000 0.023 0.000 0.835 176 A HN 0.800 nan 8.150 nan 0.000 0.445 177 D N 1.073 121.485 120.400 0.020 0.000 2.277 177 D HA 0.402 5.046 4.640 0.006 0.000 0.249 177 D C -0.393 175.917 176.300 0.016 0.000 1.134 177 D CA -0.036 53.973 54.000 0.015 0.000 0.863 177 D CB 1.045 41.852 40.800 0.012 0.000 1.143 177 D HN 0.055 nan 8.370 nan 0.000 0.458 178 K N 1.019 121.427 120.400 0.013 0.000 2.110 178 K HA 0.646 4.969 4.320 0.006 0.000 0.263 178 K C 0.234 176.839 176.600 0.008 0.000 0.975 178 K CA -0.814 55.480 56.287 0.011 0.000 0.895 178 K CB 1.491 33.996 32.500 0.008 0.000 1.060 178 K HN 0.542 nan 8.250 nan 0.000 0.448 179 S N 0.000 115.705 115.700 0.008 0.000 2.498 179 S HA 0.000 4.474 4.470 0.006 0.000 0.327 179 S CA 0.000 58.203 58.200 0.006 0.000 1.107 179 S CB 0.000 63.204 63.200 0.006 0.000 0.593 179 S HN 0.000 nan 8.310 nan 0.000 0.517