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 2xhz_1_B DATA FIRST_RESID 10 DATA SEQUENCE FDFQQAGKEV LAIERECLAE LDQYINQNFT LACEKMFWCK GKVVVMGMGA DATA SEQUENCE SGHIGRKMAA TFASTGTPSF FVHPGEAAHG DLGMVTPQDV VIAISNSGES DATA SEQUENCE SEITALIPVL KRLHVPLICI TGRPESSMAR AADVHLCVKV AKEACPLGLA DATA SEQUENCE PTSSTTATLV MGDALAVALL KARG 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.857 175.800 0.096 0.000 0.967 10 F CA 0.000 58.044 58.000 0.074 0.000 1.383 10 F CB 0.000 39.039 39.000 0.065 0.000 1.145 11 D N 0.938 121.601 120.400 0.438 0.000 2.103 11 D HA -0.093 4.549 4.640 0.004 0.000 0.199 11 D C 2.106 178.508 176.300 0.171 0.000 0.978 11 D CA 1.722 55.879 54.000 0.261 0.000 0.829 11 D CB -1.178 39.789 40.800 0.277 0.000 0.981 11 D HN 0.392 nan 8.370 nan 0.000 0.464 12 F N 1.102 121.096 119.950 0.074 0.000 2.051 12 F HA -0.091 4.437 4.527 0.003 0.000 0.296 12 F C 2.874 178.688 175.800 0.023 0.000 1.122 12 F CA 1.314 59.339 58.000 0.042 0.000 1.201 12 F CB -0.374 38.651 39.000 0.041 0.000 0.978 12 F HN -0.128 nan 8.300 nan 0.000 0.472 13 Q N -0.237 119.702 119.800 0.232 0.000 2.152 13 Q HA -0.308 4.034 4.340 0.004 0.000 0.206 13 Q C 2.081 178.108 176.000 0.044 0.000 0.985 13 Q CA 1.752 57.621 55.803 0.110 0.000 0.863 13 Q CB -0.372 28.415 28.738 0.081 0.000 0.904 13 Q HN 0.371 nan 8.270 nan 0.000 0.422 14 Q N 0.578 120.393 119.800 0.024 0.000 2.061 14 Q HA -0.154 4.188 4.340 0.004 0.000 0.204 14 Q C 1.923 177.908 176.000 -0.025 0.000 0.984 14 Q CA 1.937 57.722 55.803 -0.030 0.000 0.846 14 Q CB -0.391 28.311 28.738 -0.061 0.000 0.902 14 Q HN 0.404 nan 8.270 nan 0.000 0.421 15 A N -0.577 122.228 122.820 -0.026 0.000 1.969 15 A HA 0.002 4.324 4.320 0.004 0.000 0.218 15 A C 2.219 179.786 177.584 -0.029 0.000 1.169 15 A CA 1.484 53.490 52.037 -0.050 0.000 0.635 15 A CB -1.139 17.794 19.000 -0.112 0.000 0.810 15 A HN 0.537 nan 8.150 nan 0.000 0.445 16 G N -0.077 108.722 108.800 -0.003 0.000 2.404 16 G HA2 -0.192 3.770 3.960 0.004 0.000 0.215 16 G HA3 -0.192 3.770 3.960 0.004 0.000 0.215 16 G C 1.638 176.537 174.900 -0.000 0.000 1.174 16 G CA 0.950 46.055 45.100 0.008 0.000 0.780 16 G HN 0.570 nan 8.290 nan 0.000 0.537 17 K N 0.314 120.712 120.400 -0.003 0.000 2.148 17 K HA -0.033 4.289 4.320 0.004 0.000 0.204 17 K C 2.267 178.859 176.600 -0.014 0.000 1.050 17 K CA 1.034 57.315 56.287 -0.009 0.000 0.942 17 K CB -0.069 32.423 32.500 -0.013 0.000 0.724 17 K HN 0.474 nan 8.250 nan 0.000 0.446 18 E N 1.117 121.306 120.200 -0.018 0.000 2.051 18 E HA -0.177 4.175 4.350 0.004 0.000 0.192 18 E C 1.921 178.512 176.600 -0.015 0.000 0.991 18 E CA 1.123 57.511 56.400 -0.020 0.000 0.799 18 E CB 0.136 29.821 29.700 -0.025 0.000 0.748 18 E HN 0.018 nan 8.360 nan 0.000 0.449 19 V N 1.396 121.301 119.914 -0.015 0.000 2.287 19 V HA -0.263 3.859 4.120 0.004 0.000 0.248 19 V C 2.489 178.578 176.094 -0.008 0.000 1.053 19 V CA 1.653 63.946 62.300 -0.012 0.000 1.027 19 V CB -0.601 31.215 31.823 -0.011 0.000 0.646 19 V HN 0.359 nan 8.190 nan 0.000 0.447 20 L N 0.978 122.196 121.223 -0.007 0.000 2.012 20 L HA -0.115 4.227 4.340 0.004 0.000 0.210 20 L C 2.454 179.320 176.870 -0.006 0.000 1.073 20 L CA 2.487 57.324 54.840 -0.006 0.000 0.748 20 L CB -1.108 40.948 42.059 -0.004 0.000 0.891 20 L HN 0.227 nan 8.230 nan 0.000 0.431 21 A N -0.282 122.533 122.820 -0.008 0.000 1.902 21 A HA -0.191 4.131 4.320 0.004 0.000 0.217 21 A C 2.285 179.865 177.584 -0.006 0.000 1.181 21 A CA 2.110 54.142 52.037 -0.008 0.000 0.623 21 A CB -0.922 18.071 19.000 -0.011 0.000 0.818 21 A HN 0.539 nan 8.150 nan 0.000 0.443 22 I N -0.535 120.031 120.570 -0.006 0.000 2.361 22 I HA -0.243 3.929 4.170 0.004 0.000 0.251 22 I C 2.377 178.493 176.117 -0.002 0.000 1.133 22 I CA 1.523 62.820 61.300 -0.004 0.000 1.413 22 I CB -0.376 37.621 38.000 -0.006 0.000 1.073 22 I HN 0.450 nan 8.210 nan 0.000 0.424 23 E N 0.378 120.576 120.200 -0.003 0.000 2.170 23 E HA -0.066 4.286 4.350 0.004 0.000 0.191 23 E C 2.244 178.844 176.600 -0.000 0.000 0.981 23 E CA 0.326 56.725 56.400 -0.002 0.000 0.830 23 E CB 0.094 29.792 29.700 -0.004 0.000 0.775 23 E HN 0.436 nan 8.360 nan 0.000 0.470 24 R N 0.900 121.399 120.500 -0.001 0.000 2.148 24 R HA -0.102 4.240 4.340 0.004 0.000 0.227 24 R C 2.187 178.488 176.300 0.002 0.000 1.103 24 R CA 0.949 57.048 56.100 -0.001 0.000 0.983 24 R CB -0.017 30.281 30.300 -0.004 0.000 0.874 24 R HN 0.177 nan 8.270 nan 0.000 0.451 25 E N 0.168 120.370 120.200 0.003 0.000 2.107 25 E HA -0.153 4.199 4.350 0.004 0.000 0.191 25 E C 1.577 178.186 176.600 0.015 0.000 0.982 25 E CA 0.956 57.360 56.400 0.007 0.000 0.809 25 E CB 0.108 29.811 29.700 0.005 0.000 0.756 25 E HN 0.304 nan 8.360 nan 0.000 0.459 26 C N 0.529 119.838 119.300 0.015 0.000 2.435 26 C HA 0.004 4.466 4.460 0.004 0.000 0.279 26 C C 2.458 177.467 174.990 0.031 0.000 1.321 26 C CA 0.236 59.269 59.018 0.024 0.000 1.752 26 C CB -0.802 26.946 27.740 0.013 0.000 1.959 26 C HN 0.480 nan 8.230 nan 0.000 0.500 27 L N 0.843 122.077 121.223 0.019 0.000 2.156 27 L HA -0.062 4.280 4.340 0.004 0.000 0.208 27 L C 2.804 179.687 176.870 0.022 0.000 1.095 27 L CA 1.297 56.148 54.840 0.019 0.000 0.770 27 L CB -0.646 41.417 42.059 0.006 0.000 0.914 27 L HN 0.303 nan 8.230 nan 0.000 0.439 28 A N -0.474 122.356 122.820 0.017 0.000 2.015 28 A HA -0.129 4.193 4.320 0.004 0.000 0.219 28 A C 2.091 179.687 177.584 0.021 0.000 1.163 28 A CA 1.065 53.108 52.037 0.011 0.000 0.646 28 A CB -0.160 18.842 19.000 0.004 0.000 0.806 28 A HN 0.308 nan 8.150 nan 0.000 0.448 29 E N -0.655 119.574 120.200 0.049 0.000 2.299 29 E HA -0.051 4.302 4.350 0.004 0.000 0.193 29 E C 1.629 178.322 176.600 0.156 0.000 0.998 29 E CA 0.376 56.825 56.400 0.082 0.000 0.851 29 E CB -0.236 29.533 29.700 0.115 0.000 0.795 29 E HN 0.509 nan 8.360 nan 0.000 0.492 30 L N 1.784 123.105 121.223 0.163 0.000 2.376 30 L HA -0.110 4.232 4.340 0.004 0.000 0.219 30 L C 1.680 178.641 176.870 0.153 0.000 1.133 30 L CA 1.306 56.298 54.840 0.254 0.000 0.816 30 L CB -0.351 41.780 42.059 0.120 0.000 0.933 30 L HN -0.068 nan 8.230 nan 0.000 0.449 31 D N -0.512 119.908 120.400 0.034 0.000 2.133 31 D HA -0.306 4.336 4.640 0.004 0.000 0.195 31 D C 2.138 178.386 176.300 -0.086 0.000 0.997 31 D CA 1.865 55.842 54.000 -0.039 0.000 0.840 31 D CB -0.027 40.743 40.800 -0.050 0.000 0.947 31 D HN 0.695 nan 8.370 nan 0.000 0.452 32 Q N -1.335 118.368 119.800 -0.162 0.000 2.167 32 Q HA -0.190 4.152 4.340 0.004 0.000 0.202 32 Q C 1.575 177.401 176.000 -0.291 0.000 0.970 32 Q CA 1.139 56.769 55.803 -0.289 0.000 0.855 32 Q CB -0.679 27.782 28.738 -0.461 0.000 0.911 32 Q HN 0.429 nan 8.270 nan 0.000 0.438 33 Y N 1.070 121.356 120.300 -0.022 0.000 2.561 33 Y HA 0.190 4.742 4.550 0.003 0.000 0.291 33 Y C 1.005 176.901 175.900 -0.007 0.000 1.141 33 Y CA -0.049 58.051 58.100 -0.001 0.000 1.303 33 Y CB 0.251 38.717 38.460 0.009 0.000 1.015 33 Y HN 0.051 nan 8.280 nan 0.000 0.547 34 I N 2.726 123.306 120.570 0.017 0.000 2.426 34 I HA -0.033 4.139 4.170 0.004 0.000 0.282 34 I C -0.011 176.049 176.117 -0.094 0.000 1.064 34 I CA -0.189 61.004 61.300 -0.178 0.000 2.047 34 I CB -1.113 36.611 38.000 -0.460 0.000 1.497 34 I HN 0.317 nan 8.210 nan 0.000 0.899 35 N N 1.238 119.978 118.700 0.066 0.000 2.992 35 N HA 0.093 4.835 4.740 0.004 0.000 0.338 35 N C 0.879 176.470 175.510 0.135 0.000 1.376 35 N CA -0.626 52.463 53.050 0.064 0.000 0.778 35 N CB 0.051 38.565 38.487 0.045 0.000 1.232 35 N HN -0.027 nan 8.380 nan 0.000 0.581 36 Q N -0.209 119.648 119.800 0.095 0.000 2.156 36 Q HA -0.200 4.142 4.340 0.004 0.000 0.211 36 Q C 1.016 177.084 176.000 0.114 0.000 0.995 36 Q CA 2.201 58.061 55.803 0.095 0.000 0.877 36 Q CB -0.693 28.085 28.738 0.066 0.000 0.920 36 Q HN 0.610 nan 8.270 nan 0.000 0.416 37 N N -0.722 118.053 118.700 0.125 0.000 2.149 37 N HA -0.151 4.591 4.740 0.004 0.000 0.188 37 N C 1.369 176.949 175.510 0.117 0.000 1.019 37 N CA 1.286 54.403 53.050 0.112 0.000 0.857 37 N CB -0.613 37.945 38.487 0.119 0.000 0.997 37 N HN 0.351 nan 8.380 nan 0.000 0.426 38 F N 1.807 121.773 119.950 0.026 0.000 2.046 38 F HA -0.217 4.311 4.527 0.002 0.000 0.297 38 F C 2.277 178.086 175.800 0.015 0.000 1.123 38 F CA 1.581 59.594 58.000 0.022 0.000 1.199 38 F CB -0.767 38.249 39.000 0.027 0.000 0.972 38 F HN -0.052 nan 8.300 nan 0.000 0.474 39 T N 1.479 116.174 114.554 0.235 0.000 2.635 39 T HA -0.256 4.096 4.350 0.004 0.000 0.267 39 T C 1.854 176.543 174.700 -0.018 0.000 1.040 39 T CA 1.732 63.887 62.100 0.092 0.000 1.156 39 T CB -0.752 68.183 68.868 0.112 0.000 0.863 39 T HN 0.188 nan 8.240 nan 0.000 0.430 40 L N 1.098 122.331 121.223 0.016 0.000 2.043 40 L HA -0.122 4.220 4.340 0.004 0.000 0.212 40 L C 2.614 179.466 176.870 -0.030 0.000 1.075 40 L CA 2.041 56.887 54.840 0.009 0.000 0.752 40 L CB -0.930 41.149 42.059 0.034 0.000 0.891 40 L HN 0.285 nan 8.230 nan 0.000 0.432 41 A N -2.263 120.510 122.820 -0.078 0.000 1.968 41 A HA -0.177 4.146 4.320 0.004 0.000 0.217 41 A C 2.308 179.790 177.584 -0.170 0.000 1.169 41 A CA 1.397 53.364 52.037 -0.117 0.000 0.638 41 A CB -1.235 17.681 19.000 -0.140 0.000 0.812 41 A HN 0.590 nan 8.150 nan 0.000 0.446 42 C N -0.273 118.881 119.300 -0.244 0.000 2.432 42 C HA -0.031 4.431 4.460 0.004 0.000 0.282 42 C C 2.454 177.358 174.990 -0.143 0.000 1.388 42 C CA 1.025 59.904 59.018 -0.232 0.000 1.777 42 C CB -1.258 26.316 27.740 -0.277 0.000 1.882 42 C HN 0.665 nan 8.230 nan 0.000 0.520 43 E N 0.674 120.810 120.200 -0.107 0.000 2.086 43 E HA -0.107 4.245 4.350 0.004 0.000 0.190 43 E C 2.034 178.654 176.600 0.033 0.000 0.975 43 E CA 0.679 57.038 56.400 -0.070 0.000 0.813 43 E CB -0.041 29.667 29.700 0.013 0.000 0.768 43 E HN 0.359 nan 8.360 nan 0.000 0.457 44 K N 0.700 121.122 120.400 0.037 0.000 2.103 44 K HA -0.086 4.236 4.320 0.004 0.000 0.207 44 K C 1.894 178.505 176.600 0.018 0.000 1.048 44 K CA 1.442 57.765 56.287 0.061 0.000 0.930 44 K CB -0.045 32.465 32.500 0.016 0.000 0.716 44 K HN 0.115 nan 8.250 nan 0.000 0.444 45 M N -1.554 118.006 119.600 -0.067 0.000 2.236 45 M HA -0.020 4.462 4.480 0.004 0.000 0.266 45 M C 1.771 177.994 176.300 -0.128 0.000 1.070 45 M CA 1.021 56.238 55.300 -0.139 0.000 1.137 45 M CB -0.213 32.235 32.600 -0.253 0.000 1.378 45 M HN 0.045 nan 8.290 nan 0.000 0.426 46 F N -0.204 119.565 119.950 -0.302 0.000 2.126 46 F HA -0.206 4.322 4.527 0.003 0.000 0.299 46 F C 1.153 176.704 175.800 -0.414 0.000 1.096 46 F CA 1.633 59.357 58.000 -0.459 0.000 1.255 46 F CB -0.105 38.459 39.000 -0.727 0.000 0.997 46 F HN 0.099 nan 8.300 nan 0.000 0.479 47 W N -0.886 120.475 121.300 0.101 0.000 3.388 47 W HA 0.214 4.877 4.660 0.006 0.000 0.324 47 W C 0.444 176.936 176.519 -0.045 0.000 1.250 47 W CA -0.715 56.648 57.345 0.030 0.000 1.809 47 W CB -0.345 29.173 29.460 0.097 0.000 1.083 47 W HN -0.141 nan 8.180 nan 0.000 0.685 48 C N 2.659 122.003 119.300 0.074 0.000 2.566 48 C HA 0.119 4.581 4.460 0.004 0.000 0.393 48 C C 1.597 176.587 174.990 -0.001 0.000 1.309 48 C CA -0.012 59.018 59.018 0.020 0.000 1.801 48 C CB 0.009 27.717 27.740 -0.053 0.000 2.493 48 C HN 0.380 nan 8.230 nan 0.000 0.575 49 K N 3.652 124.065 120.400 0.022 0.000 2.379 49 K HA 0.156 4.478 4.320 0.004 0.000 0.194 49 K C 1.371 177.975 176.600 0.006 0.000 1.031 49 K CA 0.575 56.870 56.287 0.012 0.000 1.037 49 K CB 0.452 32.965 32.500 0.023 0.000 0.824 49 K HN 0.894 nan 8.250 nan 0.000 0.516 50 G N 1.075 109.879 108.800 0.006 0.000 3.365 50 G HA2 0.200 4.162 3.960 0.004 0.000 0.185 50 G HA3 0.200 4.162 3.960 0.004 0.000 0.185 50 G C -0.471 174.439 174.900 0.016 0.000 1.565 50 G CA -0.227 44.885 45.100 0.019 0.000 0.984 50 G HN -0.112 nan 8.290 nan 0.000 0.604 51 K N -0.107 120.307 120.400 0.024 0.000 2.371 51 K HA 0.501 4.824 4.320 0.004 0.000 0.251 51 K C -1.061 175.464 176.600 -0.125 0.000 0.934 51 K CA -0.687 55.606 56.287 0.009 0.000 0.798 51 K CB 2.394 35.013 32.500 0.198 0.000 1.204 51 K HN 0.132 nan 8.250 nan 0.000 0.427 52 V N 2.911 122.713 119.914 -0.187 0.000 2.387 52 V HA 0.092 4.214 4.120 0.004 0.000 0.260 52 V C 0.058 175.941 176.094 -0.351 0.000 1.054 52 V CA -0.629 61.512 62.300 -0.266 0.000 0.967 52 V CB 0.830 32.429 31.823 -0.373 0.000 1.036 52 V HN 0.336 nan 8.190 nan 0.000 0.481 53 V N 7.127 126.808 119.914 -0.388 0.000 2.334 53 V HA 0.242 4.365 4.120 0.004 0.000 0.267 53 V C 0.155 176.072 176.094 -0.295 0.000 1.040 53 V CA -0.410 61.565 62.300 -0.542 0.000 0.866 53 V CB 1.365 32.891 31.823 -0.495 0.000 1.019 53 V HN 0.707 nan 8.190 nan 0.000 0.468 54 V N 4.738 124.528 119.914 -0.207 0.000 2.439 54 V HA 0.801 4.923 4.120 0.004 0.000 0.282 54 V C -0.275 175.721 176.094 -0.164 0.000 1.039 54 V CA -0.571 61.699 62.300 -0.049 0.000 0.913 54 V CB 1.337 33.253 31.823 0.155 0.000 0.983 54 V HN 0.913 nan 8.190 nan 0.000 0.460 55 M N 3.484 122.986 119.600 -0.164 0.000 2.470 55 M HA 1.001 5.483 4.480 0.004 0.000 0.285 55 M C -0.442 175.795 176.300 -0.106 0.000 1.213 55 M CA -0.266 54.817 55.300 -0.362 0.000 0.901 55 M CB 2.280 34.660 32.600 -0.367 0.000 1.718 55 M HN 1.057 nan 8.290 nan 0.000 0.469 56 G N 2.402 111.161 108.800 -0.070 0.000 2.550 56 G HA2 0.663 4.625 3.960 0.004 0.000 0.293 56 G HA3 0.663 4.625 3.960 0.004 0.000 0.293 56 G C -1.797 173.023 174.900 -0.134 0.000 1.402 56 G CA -0.915 44.171 45.100 -0.024 0.000 0.784 56 G HN 0.616 nan 8.290 nan 0.000 0.482 57 M N 0.684 120.219 119.600 -0.108 0.000 2.508 57 M HA 0.593 5.076 4.480 0.004 0.000 0.327 57 M C 1.199 177.448 176.300 -0.085 0.000 1.160 57 M CA 0.282 55.507 55.300 -0.124 0.000 0.980 57 M CB 0.532 33.108 32.600 -0.041 0.000 1.693 57 M HN 1.710 nan 8.290 nan 0.000 0.452 58 G N 2.177 110.932 108.800 -0.075 0.000 2.685 58 G HA2 -0.355 3.607 3.960 0.004 0.000 0.329 58 G HA3 -0.355 3.607 3.960 0.004 0.000 0.329 58 G C 0.987 175.809 174.900 -0.129 0.000 1.271 58 G CA 1.640 46.700 45.100 -0.067 0.000 1.003 58 G HN 0.979 nan 8.290 nan 0.000 0.549 59 A N -1.105 121.752 122.820 0.062 0.000 1.873 59 A HA -0.031 4.291 4.320 0.004 0.000 0.218 59 A C 2.820 180.419 177.584 0.026 0.000 1.193 59 A CA 3.682 55.791 52.037 0.121 0.000 0.629 59 A CB -1.105 17.943 19.000 0.080 0.000 0.826 59 A HN 1.436 nan 8.150 nan 0.000 0.447 60 S N -0.465 115.229 115.700 -0.010 0.000 2.365 60 S HA -0.137 4.335 4.470 0.004 0.000 0.225 60 S C 2.087 176.664 174.600 -0.038 0.000 1.039 60 S CA 1.350 59.542 58.200 -0.014 0.000 1.033 60 S CB -0.915 62.281 63.200 -0.006 0.000 0.887 60 S HN 0.844 nan 8.310 nan 0.000 0.447 61 G N 1.932 110.666 108.800 -0.109 0.000 2.440 61 G HA2 -0.259 3.703 3.960 0.004 0.000 0.218 61 G HA3 -0.259 3.703 3.960 0.004 0.000 0.218 61 G C 1.160 175.783 174.900 -0.462 0.000 1.154 61 G CA 0.964 45.976 45.100 -0.146 0.000 0.767 61 G HN 0.535 nan 8.290 nan 0.000 0.552 62 H N 0.069 119.030 119.070 -0.183 0.000 2.389 62 H HA 0.014 4.572 4.556 0.003 0.000 0.299 62 H C 2.670 177.874 175.328 -0.208 0.000 1.081 62 H CA 0.996 56.913 56.048 -0.218 0.000 1.345 62 H CB -0.131 29.567 29.762 -0.108 0.000 1.393 62 H HN 0.294 nan 8.280 nan 0.000 0.520 63 I N 0.561 121.113 120.570 -0.030 0.000 2.163 63 I HA -0.103 4.069 4.170 0.004 0.000 0.240 63 I C 2.824 178.896 176.117 -0.075 0.000 1.081 63 I CA 1.343 62.617 61.300 -0.043 0.000 1.353 63 I CB -1.036 36.954 38.000 -0.017 0.000 1.054 63 I HN 0.240 nan 8.210 nan 0.000 0.407 64 G N -0.052 108.718 108.800 -0.049 0.000 2.485 64 G HA2 -0.306 3.656 3.960 0.004 0.000 0.221 64 G HA3 -0.306 3.656 3.960 0.004 0.000 0.221 64 G C 1.907 176.803 174.900 -0.007 0.000 1.115 64 G CA 0.910 46.047 45.100 0.060 0.000 0.751 64 G HN 0.272 nan 8.290 nan 0.000 0.567 65 R N 0.085 120.351 120.500 -0.391 0.000 2.061 65 R HA -0.012 4.331 4.340 0.004 0.000 0.230 65 R C 2.562 178.784 176.300 -0.130 0.000 1.140 65 R CA 1.292 57.126 56.100 -0.443 0.000 0.940 65 R CB -0.260 29.660 30.300 -0.633 0.000 0.839 65 R HN 0.122 nan 8.270 nan 0.000 0.429 66 K N 1.009 121.336 120.400 -0.121 0.000 2.211 66 K HA -0.193 4.129 4.320 0.004 0.000 0.204 66 K C 1.881 178.426 176.600 -0.090 0.000 1.047 66 K CA 1.585 57.824 56.287 -0.079 0.000 0.935 66 K CB -0.216 32.239 32.500 -0.074 0.000 0.728 66 K HN 0.278 nan 8.250 nan 0.000 0.452 67 M N -0.177 119.364 119.600 -0.098 0.000 2.132 67 M HA -0.143 4.340 4.480 0.004 0.000 0.263 67 M C 2.001 178.209 176.300 -0.154 0.000 1.065 67 M CA 1.698 56.888 55.300 -0.183 0.000 1.122 67 M CB -0.109 32.425 32.600 -0.109 0.000 1.365 67 M HN 0.161 nan 8.290 nan 0.000 0.411 68 A N 0.144 123.004 122.820 0.068 0.000 1.898 68 A HA -0.010 4.312 4.320 0.004 0.000 0.216 68 A C 2.274 179.951 177.584 0.155 0.000 1.181 68 A CA 1.703 53.867 52.037 0.212 0.000 0.620 68 A CB -1.131 18.024 19.000 0.260 0.000 0.819 68 A HN 0.629 nan 8.150 nan 0.000 0.442 69 A N -1.002 121.864 122.820 0.076 0.000 1.933 69 A HA -0.080 4.242 4.320 0.004 0.000 0.218 69 A C 2.284 179.885 177.584 0.029 0.000 1.175 69 A CA 2.281 54.352 52.037 0.057 0.000 0.628 69 A CB -1.169 17.846 19.000 0.026 0.000 0.814 69 A HN 0.426 nan 8.150 nan 0.000 0.444 70 T N -0.530 113.997 114.554 -0.046 0.000 2.737 70 T HA -0.078 4.275 4.350 0.004 0.000 0.265 70 T C 1.533 176.213 174.700 -0.033 0.000 1.038 70 T CA 1.476 63.519 62.100 -0.094 0.000 1.144 70 T CB -0.407 68.329 68.868 -0.220 0.000 0.866 70 T HN 0.365 nan 8.240 nan 0.000 0.434 71 F N 1.944 121.903 119.950 0.015 0.000 2.069 71 F HA -0.060 4.469 4.527 0.003 0.000 0.298 71 F C 2.673 178.479 175.800 0.010 0.000 1.113 71 F CA 0.659 58.663 58.000 0.007 0.000 1.214 71 F CB -1.342 37.658 39.000 -0.001 0.000 0.978 71 F HN 0.138 nan 8.300 nan 0.000 0.474 72 A N -0.022 122.934 122.820 0.226 0.000 1.851 72 A HA -0.221 4.101 4.320 0.004 0.000 0.216 72 A C 2.255 179.895 177.584 0.093 0.000 1.195 72 A CA 2.357 54.477 52.037 0.138 0.000 0.622 72 A CB -1.419 17.657 19.000 0.126 0.000 0.831 72 A HN 0.398 nan 8.150 nan 0.000 0.444 73 S N -1.513 114.232 115.700 0.075 0.000 2.653 73 S HA 0.004 4.477 4.470 0.004 0.000 0.233 73 S C 0.921 175.551 174.600 0.049 0.000 0.970 73 S CA 1.397 59.627 58.200 0.049 0.000 0.947 73 S CB -0.519 62.700 63.200 0.032 0.000 0.771 73 S HN 0.446 nan 8.310 nan 0.000 0.538 74 T N 0.048 114.645 114.554 0.072 0.000 3.043 74 T HA 0.521 4.873 4.350 0.004 0.000 0.272 74 T C 1.173 175.912 174.700 0.065 0.000 0.990 74 T CA 0.219 62.362 62.100 0.072 0.000 0.897 74 T CB 0.613 69.541 68.868 0.099 0.000 1.111 74 T HN 0.772 nan 8.240 nan 0.000 0.529 75 G N 1.727 110.560 108.800 0.055 0.000 2.159 75 G HA2 -0.207 3.756 3.960 0.004 0.000 0.227 75 G HA3 -0.207 3.756 3.960 0.004 0.000 0.227 75 G C 0.208 175.104 174.900 -0.005 0.000 0.986 75 G CA -0.012 45.100 45.100 0.020 0.000 0.651 75 G HN 0.448 nan 8.290 nan 0.000 0.523 76 T N 3.111 117.684 114.554 0.031 0.000 3.042 76 T HA 0.526 4.878 4.350 0.004 0.000 0.356 76 T C -2.521 172.169 174.700 -0.016 0.000 1.233 76 T CA -1.002 61.074 62.100 -0.040 0.000 1.038 76 T CB 1.983 70.796 68.868 -0.092 0.000 1.089 76 T HN 0.095 nan 8.240 nan 0.000 0.531 77 P HA 0.268 nan 4.420 nan 0.000 0.264 77 P C -0.435 176.879 177.300 0.022 0.000 1.193 77 P CA 0.095 63.212 63.100 0.030 0.000 0.763 77 P CB 0.573 32.288 31.700 0.026 0.000 0.810 78 S N 3.022 118.784 115.700 0.104 0.000 2.552 78 S HA 0.826 5.298 4.470 0.004 0.000 0.272 78 S C -1.785 172.939 174.600 0.207 0.000 1.150 78 S CA -0.738 57.500 58.200 0.063 0.000 0.849 78 S CB 0.490 63.750 63.200 0.100 0.000 1.113 78 S HN 0.285 nan 8.310 nan 0.000 0.458 79 F N 0.863 120.872 119.950 0.098 0.000 2.668 79 F HA 0.810 5.338 4.527 0.002 0.000 0.309 79 F C -1.554 174.341 175.800 0.159 0.000 1.117 79 F CA -1.425 56.648 58.000 0.123 0.000 0.951 79 F CB 0.670 39.719 39.000 0.080 0.000 1.323 79 F HN 0.569 nan 8.300 nan 0.000 0.451 80 F N 2.370 122.464 119.950 0.239 0.000 2.399 80 F HA 0.787 5.317 4.527 0.004 0.000 0.334 80 F C -1.229 174.702 175.800 0.218 0.000 1.097 80 F CA -0.773 57.307 58.000 0.134 0.000 1.076 80 F CB 1.471 40.530 39.000 0.099 0.000 1.162 80 F HN 0.454 nan 8.300 nan 0.000 0.495 81 V N 5.586 125.032 119.914 -0.781 0.000 2.760 81 V HA 0.203 4.325 4.120 0.004 0.000 0.309 81 V C -0.813 174.805 176.094 -0.794 0.000 1.077 81 V CA -0.860 61.159 62.300 -0.468 0.000 0.910 81 V CB 1.647 33.403 31.823 -0.111 0.000 1.008 81 V HN 0.685 nan 8.190 nan 0.000 0.424 82 H N 6.229 125.071 119.070 -0.380 0.000 2.690 82 H HA 0.255 4.813 4.556 0.003 0.000 0.314 82 H C -1.866 173.390 175.328 -0.120 0.000 1.069 82 H CA -1.652 54.280 56.048 -0.193 0.000 1.436 82 H CB 2.299 32.084 29.762 0.039 0.000 1.462 82 H HN 0.346 nan 8.280 nan 0.000 0.511 83 P HA -0.171 nan 4.420 nan 0.000 0.216 83 P C 1.447 178.821 177.300 0.123 0.000 1.157 83 P CA 2.042 65.144 63.100 0.004 0.000 0.880 83 P CB -0.052 31.625 31.700 -0.037 0.000 0.791 84 G N -0.314 108.655 108.800 0.281 0.000 2.442 84 G HA2 -0.307 3.655 3.960 0.004 0.000 0.219 84 G HA3 -0.307 3.655 3.960 0.004 0.000 0.219 84 G C 1.613 176.601 174.900 0.147 0.000 1.141 84 G CA 0.904 46.114 45.100 0.182 0.000 0.763 84 G HN 0.350 nan 8.290 nan 0.000 0.554 85 E N 0.371 120.653 120.200 0.135 0.000 2.152 85 E HA 0.063 4.415 4.350 0.004 0.000 0.192 85 E C 2.700 179.360 176.600 0.101 0.000 0.983 85 E CA 0.790 57.247 56.400 0.096 0.000 0.818 85 E CB -0.191 29.551 29.700 0.071 0.000 0.758 85 E HN 0.346 nan 8.360 nan 0.000 0.467 86 A N 1.189 124.056 122.820 0.079 0.000 1.969 86 A HA -0.003 4.320 4.320 0.004 0.000 0.218 86 A C 2.380 179.998 177.584 0.057 0.000 1.169 86 A CA 1.375 53.445 52.037 0.054 0.000 0.635 86 A CB -0.622 18.388 19.000 0.017 0.000 0.810 86 A HN 0.398 nan 8.150 nan 0.000 0.445 87 A N -0.368 122.486 122.820 0.058 0.000 1.903 87 A HA -0.250 4.072 4.320 0.004 0.000 0.219 87 A C 1.946 179.527 177.584 -0.006 0.000 1.191 87 A CA 2.245 54.291 52.037 0.014 0.000 0.638 87 A CB -0.941 18.056 19.000 -0.004 0.000 0.823 87 A HN 0.686 nan 8.150 nan 0.000 0.451 88 H N -1.197 117.877 119.070 0.007 0.000 2.269 88 H HA 0.039 4.597 4.556 0.004 0.000 0.299 88 H C 2.322 177.652 175.328 0.004 0.000 1.058 88 H CA 1.874 57.924 56.048 0.005 0.000 1.246 88 H CB -0.587 29.177 29.762 0.004 0.000 1.376 88 H HN 0.459 nan 8.280 nan 0.000 0.503 89 G N 0.018 108.912 108.800 0.157 0.000 2.615 89 G HA2 -0.199 3.764 3.960 0.004 0.000 0.213 89 G HA3 -0.199 3.764 3.960 0.004 0.000 0.213 89 G C -0.292 174.638 174.900 0.051 0.000 1.135 89 G CA 0.768 45.916 45.100 0.081 0.000 0.772 89 G HN 0.544 nan 8.290 nan 0.000 0.542 90 D N -0.260 120.165 120.400 0.042 0.000 2.810 90 D HA -0.160 4.482 4.640 0.004 0.000 0.224 90 D C 0.546 176.857 176.300 0.019 0.000 1.222 90 D CA 0.754 54.764 54.000 0.017 0.000 0.698 90 D CB -0.672 40.130 40.800 0.004 0.000 0.961 90 D HN 0.263 nan 8.370 nan 0.000 0.403 91 L N -1.272 119.966 121.223 0.025 0.000 3.739 91 L HA -0.244 4.098 4.340 0.004 0.000 0.442 91 L C 2.029 178.919 176.870 0.034 0.000 1.241 91 L CA 1.276 56.132 54.840 0.026 0.000 0.819 91 L CB -1.861 40.204 42.059 0.009 0.000 1.679 91 L HN 0.469 nan 8.230 nan 0.000 0.889 92 G N -0.237 108.585 108.800 0.037 0.000 2.679 92 G HA2 -0.110 3.852 3.960 0.004 0.000 0.212 92 G HA3 -0.110 3.852 3.960 0.004 0.000 0.212 92 G C 1.329 176.254 174.900 0.042 0.000 1.137 92 G CA 0.640 45.760 45.100 0.034 0.000 0.787 92 G HN 0.595 nan 8.290 nan 0.000 0.534 93 M N 0.621 120.258 119.600 0.063 0.000 2.441 93 M HA 0.256 4.738 4.480 0.004 0.000 0.244 93 M C 0.398 176.793 176.300 0.158 0.000 1.122 93 M CA 0.151 55.509 55.300 0.096 0.000 1.041 93 M CB -0.638 32.035 32.600 0.122 0.000 1.438 93 M HN 0.077 nan 8.290 nan 0.000 0.484 94 V N 0.737 120.712 119.914 0.102 0.000 2.495 94 V HA 0.866 4.988 4.120 0.004 0.000 0.298 94 V C -0.052 176.073 176.094 0.052 0.000 1.031 94 V CA -0.171 62.176 62.300 0.079 0.000 0.871 94 V CB 1.126 32.968 31.823 0.031 0.000 0.988 94 V HN 0.459 nan 8.190 nan 0.000 0.432 95 T N 1.674 116.258 114.554 0.051 0.000 2.905 95 T HA 0.676 5.029 4.350 0.004 0.000 0.283 95 T C -2.166 172.556 174.700 0.037 0.000 1.031 95 T CA -1.936 60.189 62.100 0.041 0.000 1.002 95 T CB 1.730 70.623 68.868 0.041 0.000 1.200 95 T HN 0.422 nan 8.240 nan 0.000 0.560 96 P HA 0.011 nan 4.420 nan 0.000 0.225 96 P C 1.327 178.649 177.300 0.037 0.000 1.148 96 P CA 0.709 63.839 63.100 0.051 0.000 0.779 96 P CB 0.045 31.779 31.700 0.056 0.000 0.780 97 Q N -0.675 119.143 119.800 0.029 0.000 2.451 97 Q HA 0.040 4.382 4.340 0.004 0.000 0.206 97 Q C 0.272 176.282 176.000 0.017 0.000 0.947 97 Q CA 0.851 56.668 55.803 0.024 0.000 0.937 97 Q CB -0.285 28.467 28.738 0.024 0.000 1.025 97 Q HN 0.405 nan 8.270 nan 0.000 0.511 98 D N -0.134 120.273 120.400 0.012 0.000 2.388 98 D HA 0.341 4.983 4.640 0.004 0.000 0.254 98 D C -0.338 175.941 176.300 -0.034 0.000 1.111 98 D CA -0.477 53.515 54.000 -0.014 0.000 0.993 98 D CB 2.005 42.797 40.800 -0.015 0.000 1.118 98 D HN -0.281 nan 8.370 nan 0.000 0.502 99 V N 1.130 121.000 119.914 -0.075 0.000 2.487 99 V HA 0.276 4.398 4.120 0.004 0.000 0.298 99 V C -0.069 175.954 176.094 -0.119 0.000 1.028 99 V CA -0.810 61.440 62.300 -0.083 0.000 0.860 99 V CB 1.999 33.764 31.823 -0.096 0.000 0.991 99 V HN 0.233 nan 8.190 nan 0.000 0.427 100 V N 6.165 126.023 119.914 -0.094 0.000 2.398 100 V HA 0.495 4.617 4.120 0.004 0.000 0.286 100 V C -0.111 175.933 176.094 -0.083 0.000 1.026 100 V CA -0.385 61.852 62.300 -0.105 0.000 0.868 100 V CB 1.727 33.499 31.823 -0.085 0.000 0.982 100 V HN 0.670 nan 8.190 nan 0.000 0.443 101 I N 4.542 125.062 120.570 -0.083 0.000 2.328 101 I HA 0.570 4.742 4.170 0.004 0.000 0.287 101 I C 0.444 176.542 176.117 -0.032 0.000 1.012 101 I CA -0.356 60.920 61.300 -0.039 0.000 1.195 101 I CB 1.471 39.473 38.000 0.003 0.000 1.350 101 I HN 0.670 nan 8.210 nan 0.000 0.464 102 A N 8.278 131.083 122.820 -0.025 0.000 2.274 102 A HA 0.754 5.077 4.320 0.004 0.000 0.309 102 A C -0.395 177.188 177.584 -0.002 0.000 1.226 102 A CA -0.374 51.649 52.037 -0.023 0.000 0.853 102 A CB 0.416 19.402 19.000 -0.023 0.000 1.146 102 A HN 0.696 nan 8.150 nan 0.000 0.518 103 I N 1.888 122.460 120.570 0.003 0.000 2.404 103 I HA 0.595 4.767 4.170 0.004 0.000 0.293 103 I C 0.214 176.334 176.117 0.005 0.000 0.992 103 I CA -0.243 61.065 61.300 0.013 0.000 1.149 103 I CB 1.940 39.959 38.000 0.032 0.000 1.315 103 I HN 0.611 nan 8.210 nan 0.000 0.446 104 S N 4.265 119.969 115.700 0.007 0.000 2.579 104 S HA 0.300 4.772 4.470 0.004 0.000 0.290 104 S C -0.302 174.304 174.600 0.010 0.000 1.123 104 S CA -0.685 57.519 58.200 0.007 0.000 0.894 104 S CB 1.333 64.536 63.200 0.006 0.000 1.095 104 S HN 0.640 nan 8.310 nan 0.000 0.450 105 N N 1.814 120.517 118.700 0.005 0.000 2.305 105 N HA -0.007 4.735 4.740 0.004 0.000 0.179 105 N C 1.886 177.400 175.510 0.007 0.000 1.019 105 N CA 1.252 54.303 53.050 0.002 0.000 0.869 105 N CB -0.279 38.206 38.487 -0.004 0.000 1.000 105 N HN 0.606 nan 8.380 nan 0.000 0.431 106 S N 0.046 115.750 115.700 0.007 0.000 2.359 106 S HA -0.127 4.345 4.470 0.004 0.000 0.223 106 S C 1.453 176.059 174.600 0.009 0.000 1.039 106 S CA 2.285 60.489 58.200 0.007 0.000 1.042 106 S CB -0.629 62.575 63.200 0.006 0.000 0.915 106 S HN 0.578 nan 8.310 nan 0.000 0.439 107 G N 0.193 109.001 108.800 0.013 0.000 2.162 107 G HA2 -0.190 3.773 3.960 0.004 0.000 0.260 107 G HA3 -0.190 3.773 3.960 0.004 0.000 0.260 107 G C 0.316 175.218 174.900 0.005 0.000 0.976 107 G CA 0.675 45.785 45.100 0.016 0.000 0.655 107 G HN 0.584 nan 8.290 nan 0.000 0.533 108 E N 0.066 120.268 120.200 0.003 0.000 2.759 108 E HA 0.154 4.506 4.350 0.004 0.000 0.220 108 E C 1.031 177.631 176.600 0.001 0.000 0.974 108 E CA 0.567 56.967 56.400 -0.000 0.000 1.148 108 E CB 0.473 30.172 29.700 -0.001 0.000 1.059 108 E HN 0.817 nan 8.360 nan 0.000 0.493 109 S N 0.835 116.536 115.700 0.002 0.000 2.558 109 S HA -0.011 4.461 4.470 0.004 0.000 0.291 109 S C 1.509 176.110 174.600 0.001 0.000 1.306 109 S CA 0.441 58.643 58.200 0.002 0.000 1.056 109 S CB 1.249 64.449 63.200 -0.001 0.000 0.836 109 S HN 0.162 nan 8.310 nan 0.000 0.504 110 S N 2.550 118.253 115.700 0.005 0.000 2.348 110 S HA -0.094 4.378 4.470 0.004 0.000 0.219 110 S C 1.393 175.995 174.600 0.002 0.000 1.033 110 S CA 0.770 58.972 58.200 0.003 0.000 0.974 110 S CB -0.907 62.298 63.200 0.007 0.000 0.868 110 S HN 0.794 nan 8.310 nan 0.000 0.459 111 E N 2.209 122.415 120.200 0.010 0.000 2.026 111 E HA -0.120 4.232 4.350 0.004 0.000 0.206 111 E C 2.023 178.621 176.600 -0.004 0.000 1.028 111 E CA 1.873 58.281 56.400 0.013 0.000 0.845 111 E CB -0.794 28.926 29.700 0.033 0.000 0.772 111 E HN 0.583 nan 8.360 nan 0.000 0.462 112 I N 0.429 120.991 120.570 -0.014 0.000 2.208 112 I HA -0.303 3.869 4.170 0.004 0.000 0.245 112 I C 2.473 178.578 176.117 -0.019 0.000 1.097 112 I CA 1.453 62.738 61.300 -0.025 0.000 1.363 112 I CB -0.501 37.481 38.000 -0.030 0.000 1.051 112 I HN 0.193 nan 8.210 nan 0.000 0.413 113 T N 0.361 114.907 114.554 -0.013 0.000 2.759 113 T HA -0.168 4.184 4.350 0.004 0.000 0.269 113 T C 1.934 176.625 174.700 -0.016 0.000 1.042 113 T CA 1.561 63.654 62.100 -0.013 0.000 1.140 113 T CB -0.112 68.751 68.868 -0.009 0.000 0.864 113 T HN 0.492 nan 8.240 nan 0.000 0.455 114 A N 0.920 123.731 122.820 -0.015 0.000 1.933 114 A HA 0.053 4.375 4.320 0.004 0.000 0.218 114 A C 2.195 179.766 177.584 -0.022 0.000 1.175 114 A CA 1.146 53.172 52.037 -0.018 0.000 0.628 114 A CB -0.664 18.326 19.000 -0.017 0.000 0.814 114 A HN 0.578 nan 8.150 nan 0.000 0.444 115 L N -0.440 120.770 121.223 -0.022 0.000 2.376 115 L HA -0.094 4.248 4.340 0.004 0.000 0.219 115 L C 2.203 179.055 176.870 -0.029 0.000 1.133 115 L CA 0.378 55.203 54.840 -0.025 0.000 0.816 115 L CB -0.610 41.433 42.059 -0.027 0.000 0.933 115 L HN 0.387 nan 8.230 nan 0.000 0.449 116 I N 0.738 121.291 120.570 -0.028 0.000 2.113 116 I HA -0.266 3.906 4.170 0.004 0.000 0.242 116 I C -0.183 175.912 176.117 -0.037 0.000 1.064 116 I CA 1.818 63.100 61.300 -0.030 0.000 1.320 116 I CB -1.621 36.364 38.000 -0.025 0.000 1.028 116 I HN 0.231 nan 8.210 nan 0.000 0.406 117 P HA -0.122 nan 4.420 nan 0.000 0.218 117 P C 1.866 179.139 177.300 -0.045 0.000 1.148 117 P CA 1.241 64.318 63.100 -0.039 0.000 0.822 117 P CB 0.030 31.712 31.700 -0.031 0.000 0.784 118 V N -0.839 119.052 119.914 -0.039 0.000 2.302 118 V HA -0.150 3.972 4.120 0.004 0.000 0.243 118 V C 2.470 178.537 176.094 -0.045 0.000 1.036 118 V CA 1.299 63.577 62.300 -0.036 0.000 1.020 118 V CB -1.260 30.547 31.823 -0.025 0.000 0.657 118 V HN 0.029 nan 8.190 nan 0.000 0.453 119 L N 0.573 121.771 121.223 -0.043 0.000 2.043 119 L HA -0.267 4.075 4.340 0.004 0.000 0.212 119 L C 2.667 179.496 176.870 -0.069 0.000 1.075 119 L CA 2.354 57.167 54.840 -0.046 0.000 0.752 119 L CB -0.602 41.432 42.059 -0.041 0.000 0.891 119 L HN 0.455 nan 8.230 nan 0.000 0.432 120 K N 0.577 120.929 120.400 -0.081 0.000 2.026 120 K HA -0.192 4.130 4.320 0.004 0.000 0.208 120 K C 1.729 178.200 176.600 -0.215 0.000 1.048 120 K CA 1.464 57.682 56.287 -0.115 0.000 0.929 120 K CB -0.113 32.332 32.500 -0.090 0.000 0.713 120 K HN 0.151 nan 8.250 nan 0.000 0.439 121 R N 0.680 121.065 120.500 -0.192 0.000 2.752 121 R HA 0.226 4.568 4.340 0.004 0.000 0.279 121 R C 0.655 176.848 176.300 -0.179 0.000 1.212 121 R CA -0.130 55.817 56.100 -0.255 0.000 1.169 121 R CB 0.196 30.417 30.300 -0.130 0.000 1.286 121 R HN 0.324 nan 8.270 nan 0.000 0.564 122 L N -1.483 119.648 121.223 -0.153 0.000 2.817 122 L HA 0.179 4.521 4.340 0.004 0.000 0.248 122 L C -0.301 176.623 176.870 0.089 0.000 1.133 122 L CA -0.068 54.772 54.840 -0.001 0.000 0.935 122 L CB 0.247 42.309 42.059 0.005 0.000 1.266 122 L HN 0.417 nan 8.230 nan 0.000 0.535 123 H N -1.328 117.741 119.070 -0.003 0.000 2.791 123 H HA -0.123 4.435 4.556 0.003 0.000 0.302 123 H C -0.318 175.008 175.328 -0.003 0.000 1.198 123 H CA 0.148 56.194 56.048 -0.002 0.000 1.145 123 H CB -1.907 27.854 29.762 -0.001 0.000 1.385 123 H HN 0.005 nan 8.280 nan 0.000 0.409 124 V N 0.851 120.794 119.914 0.048 0.000 2.407 124 V HA 0.282 4.405 4.120 0.004 0.000 0.278 124 V C -1.606 174.494 176.094 0.010 0.000 1.037 124 V CA -1.782 60.534 62.300 0.027 0.000 0.900 124 V CB 1.423 33.249 31.823 0.004 0.000 0.983 124 V HN 0.047 nan 8.190 nan 0.000 0.459 125 P HA 0.104 nan 4.420 nan 0.000 0.264 125 P C -0.845 176.447 177.300 -0.014 0.000 1.183 125 P CA -0.062 63.041 63.100 0.006 0.000 0.763 125 P CB 0.375 32.080 31.700 0.008 0.000 0.807 126 L N 5.319 126.536 121.223 -0.009 0.000 2.325 126 L HA 0.502 4.844 4.340 0.004 0.000 0.281 126 L C -1.067 175.799 176.870 -0.007 0.000 1.004 126 L CA -0.282 54.549 54.840 -0.015 0.000 0.823 126 L CB 0.650 42.702 42.059 -0.012 0.000 1.236 126 L HN 0.240 nan 8.230 nan 0.000 0.415 127 I N 4.721 125.280 120.570 -0.019 0.000 2.378 127 I HA 0.418 4.590 4.170 0.004 0.000 0.291 127 I C -0.832 175.282 176.117 -0.005 0.000 0.992 127 I CA -0.484 60.808 61.300 -0.014 0.000 1.154 127 I CB 1.571 39.548 38.000 -0.038 0.000 1.315 127 I HN 0.541 nan 8.210 nan 0.000 0.448 128 C N 6.922 126.232 119.300 0.016 0.000 2.408 128 C HA 0.560 5.022 4.460 0.004 0.000 0.321 128 C C 0.129 175.102 174.990 -0.027 0.000 1.245 128 C CA -0.664 58.373 59.018 0.032 0.000 1.523 128 C CB 0.930 28.731 27.740 0.100 0.000 2.178 128 C HN 0.548 nan 8.230 nan 0.000 0.488 129 I N 3.528 124.078 120.570 -0.033 0.000 2.330 129 I HA 0.381 4.554 4.170 0.004 0.000 0.286 129 I C 0.161 176.258 176.117 -0.033 0.000 1.025 129 I CA 0.548 61.795 61.300 -0.088 0.000 1.197 129 I CB 0.860 38.833 38.000 -0.046 0.000 1.358 129 I HN 0.657 nan 8.210 nan 0.000 0.467 130 T N 3.129 117.675 114.554 -0.013 0.000 2.887 130 T HA 0.392 4.744 4.350 0.004 0.000 0.292 130 T C 0.885 175.618 174.700 0.054 0.000 1.087 130 T CA -0.492 61.667 62.100 0.099 0.000 1.009 130 T CB 1.968 70.987 68.868 0.252 0.000 1.203 130 T HN 0.664 nan 8.240 nan 0.000 0.518 131 G N 0.562 109.379 108.800 0.029 0.000 3.088 131 G HA2 0.234 4.196 3.960 0.004 0.000 0.217 131 G HA3 0.234 4.196 3.960 0.004 0.000 0.217 131 G C 0.120 175.024 174.900 0.007 0.000 1.159 131 G CA -0.451 44.637 45.100 -0.020 0.000 0.760 131 G HN 0.610 nan 8.290 nan 0.000 0.550 132 R N -0.380 120.148 120.500 0.046 0.000 2.518 132 R HA 0.356 4.698 4.340 0.004 0.000 0.296 132 R C -2.809 173.470 176.300 -0.036 0.000 1.080 132 R CA -1.711 54.399 56.100 0.017 0.000 0.922 132 R CB 1.875 32.175 30.300 0.001 0.000 1.184 132 R HN -0.207 nan 8.270 nan 0.000 0.445 133 P HA -0.109 nan 4.420 nan 0.000 0.225 133 P C 0.081 177.256 177.300 -0.209 0.000 1.148 133 P CA 0.923 63.876 63.100 -0.246 0.000 0.779 133 P CB 0.317 31.977 31.700 -0.068 0.000 0.780 134 E N -0.796 119.341 120.200 -0.105 0.000 2.419 134 E HA 0.055 4.407 4.350 0.004 0.000 0.190 134 E C 0.331 176.891 176.600 -0.067 0.000 1.040 134 E CA -0.140 56.215 56.400 -0.075 0.000 0.900 134 E CB -0.241 29.435 29.700 -0.039 0.000 1.054 134 E HN 0.244 nan 8.360 nan 0.000 0.462 135 S N -1.353 114.298 115.700 -0.083 0.000 2.632 135 S HA 0.212 4.684 4.470 0.004 0.000 0.267 135 S C 1.090 175.658 174.600 -0.053 0.000 1.276 135 S CA -0.668 57.501 58.200 -0.051 0.000 0.998 135 S CB 1.729 64.911 63.200 -0.029 0.000 0.953 135 S HN -0.038 nan 8.310 nan 0.000 0.547 136 S N 0.691 116.373 115.700 -0.030 0.000 2.555 136 S HA 0.049 4.521 4.470 0.004 0.000 0.230 136 S C 1.400 175.990 174.600 -0.017 0.000 0.978 136 S CA 0.589 58.774 58.200 -0.025 0.000 0.934 136 S CB -0.506 62.685 63.200 -0.016 0.000 0.766 136 S HN 0.669 nan 8.310 nan 0.000 0.533 137 M N 0.760 120.356 119.600 -0.008 0.000 2.398 137 M HA 0.167 4.649 4.480 0.004 0.000 0.261 137 M C 2.343 178.662 176.300 0.031 0.000 1.125 137 M CA 0.952 56.261 55.300 0.015 0.000 1.183 137 M CB -0.315 32.303 32.600 0.030 0.000 1.322 137 M HN 0.315 nan 8.290 nan 0.000 0.467 138 A N 0.246 123.072 122.820 0.011 0.000 2.076 138 A HA -0.218 4.104 4.320 0.004 0.000 0.220 138 A C 1.950 179.465 177.584 -0.116 0.000 1.160 138 A CA 1.863 53.849 52.037 -0.085 0.000 0.653 138 A CB -0.618 18.006 19.000 -0.626 0.000 0.801 138 A HN 0.408 nan 8.150 nan 0.000 0.455 139 R N 0.431 120.883 120.500 -0.079 0.000 2.082 139 R HA 0.003 4.346 4.340 0.004 0.000 0.228 139 R C 2.045 178.332 176.300 -0.022 0.000 1.140 139 R CA 2.331 58.399 56.100 -0.054 0.000 0.920 139 R CB -1.111 29.165 30.300 -0.040 0.000 0.828 139 R HN 0.323 nan 8.270 nan 0.000 0.430 140 A N 0.206 123.019 122.820 -0.011 0.000 2.167 140 A HA 0.425 4.747 4.320 0.004 0.000 0.214 140 A C 0.916 178.503 177.584 0.004 0.000 1.151 140 A CA 0.530 52.563 52.037 -0.006 0.000 0.735 140 A CB -0.647 18.346 19.000 -0.011 0.000 0.802 140 A HN 0.528 nan 8.150 nan 0.000 0.467 141 A N 0.354 123.187 122.820 0.022 0.000 2.425 141 A HA 0.384 4.706 4.320 0.004 0.000 0.249 141 A C 0.517 178.123 177.584 0.037 0.000 1.084 141 A CA -0.021 52.037 52.037 0.035 0.000 0.781 141 A CB 0.166 19.207 19.000 0.070 0.000 1.019 141 A HN 0.288 nan 8.150 nan 0.000 0.490 142 D N 0.340 120.756 120.400 0.028 0.000 2.178 142 D HA 0.006 4.649 4.640 0.004 0.000 0.201 142 D C 0.233 176.559 176.300 0.043 0.000 0.980 142 D CA 1.575 55.593 54.000 0.030 0.000 0.842 142 D CB -0.164 40.650 40.800 0.024 0.000 0.948 142 D HN 0.217 nan 8.370 nan 0.000 0.472 143 V N -0.438 119.506 119.914 0.050 0.000 2.733 143 V HA 0.230 4.352 4.120 0.004 0.000 0.306 143 V C -1.064 175.090 176.094 0.099 0.000 1.084 143 V CA -1.029 61.310 62.300 0.065 0.000 0.905 143 V CB 2.260 34.102 31.823 0.032 0.000 1.010 143 V HN 0.053 nan 8.190 nan 0.000 0.424 144 H N 4.386 123.472 119.070 0.026 0.000 2.476 144 H HA 0.711 5.269 4.556 0.004 0.000 0.328 144 H C -1.274 174.084 175.328 0.050 0.000 1.073 144 H CA -0.585 55.481 56.048 0.030 0.000 1.229 144 H CB 1.564 31.344 29.762 0.029 0.000 1.432 144 H HN 0.515 nan 8.280 nan 0.000 0.477 145 L N 6.592 127.519 121.223 -0.493 0.000 2.277 145 L HA 0.284 4.626 4.340 0.004 0.000 0.284 145 L C -0.834 175.704 176.870 -0.554 0.000 1.028 145 L CA -0.438 54.200 54.840 -0.336 0.000 0.835 145 L CB 0.317 42.304 42.059 -0.120 0.000 1.215 145 L HN 0.817 nan 8.230 nan 0.000 0.425 146 C N 5.279 124.352 119.300 -0.378 0.000 2.435 146 C HA 0.571 5.033 4.460 0.004 0.000 0.375 146 C C 1.157 175.930 174.990 -0.362 0.000 1.281 146 C CA -0.396 58.452 59.018 -0.283 0.000 1.963 146 C CB -0.033 27.726 27.740 0.032 0.000 2.490 146 C HN 0.709 nan 8.230 nan 0.000 0.557 147 V N 3.617 123.324 119.914 -0.346 0.000 2.909 147 V HA 0.332 4.454 4.120 0.004 0.000 0.362 147 V C 0.421 176.302 176.094 -0.355 0.000 1.356 147 V CA -0.493 61.603 62.300 -0.339 0.000 1.195 147 V CB -0.924 30.806 31.823 -0.154 0.000 1.256 147 V HN 0.874 nan 8.190 nan 0.000 0.567 148 K N 2.117 122.205 120.400 -0.520 0.000 2.484 148 K HA 0.315 4.638 4.320 0.004 0.000 0.280 148 K C -0.165 176.323 176.600 -0.187 0.000 1.013 148 K CA 0.480 56.592 56.287 -0.291 0.000 1.029 148 K CB 1.091 33.458 32.500 -0.222 0.000 0.902 148 K HN 0.701 nan 8.250 nan 0.000 0.481 149 V N 0.886 120.757 119.914 -0.071 0.000 2.769 149 V HA 0.611 4.734 4.120 0.004 0.000 0.312 149 V C 0.471 176.571 176.094 0.011 0.000 1.061 149 V CA -0.192 62.099 62.300 -0.015 0.000 0.931 149 V CB 1.468 33.281 31.823 -0.017 0.000 1.010 149 V HN 0.824 nan 8.190 nan 0.000 0.433 150 A N 2.488 125.325 122.820 0.029 0.000 2.044 150 A HA 0.340 4.662 4.320 0.004 0.000 0.213 150 A C 0.997 178.591 177.584 0.016 0.000 1.169 150 A CA 0.778 52.832 52.037 0.029 0.000 0.724 150 A CB -0.003 19.020 19.000 0.038 0.000 0.840 150 A HN 0.859 nan 8.150 nan 0.000 0.463 151 K N 0.874 121.281 120.400 0.012 0.000 2.482 151 K HA 0.335 4.657 4.320 0.004 0.000 0.251 151 K C -1.378 175.223 176.600 0.002 0.000 0.936 151 K CA -0.558 55.733 56.287 0.006 0.000 0.791 151 K CB 1.272 33.776 32.500 0.006 0.000 1.213 151 K HN 0.091 nan 8.250 nan 0.000 0.428 152 E N 2.043 122.243 120.200 -0.000 0.000 2.266 152 E HA 0.212 4.564 4.350 0.004 0.000 0.277 152 E C 0.082 176.679 176.600 -0.005 0.000 1.018 152 E CA -0.138 56.260 56.400 -0.002 0.000 0.840 152 E CB 1.833 31.531 29.700 -0.002 0.000 1.082 152 E HN 0.770 nan 8.360 nan 0.000 0.395 153 A N 2.135 124.951 122.820 -0.006 0.000 2.208 153 A HA -0.001 4.321 4.320 0.004 0.000 0.209 153 A C 0.906 178.483 177.584 -0.011 0.000 1.161 153 A CA -0.018 52.013 52.037 -0.009 0.000 0.782 153 A CB 0.174 19.169 19.000 -0.008 0.000 0.816 153 A HN 0.497 nan 8.150 nan 0.000 0.477 154 C N 1.261 120.555 119.300 -0.009 0.000 2.295 154 C HA 0.552 5.015 4.460 0.004 0.000 0.331 154 C C -0.571 174.413 174.990 -0.011 0.000 1.280 154 C CA -1.743 57.269 59.018 -0.011 0.000 1.746 154 C CB 0.835 28.571 27.740 -0.007 0.000 2.328 154 C HN 0.451 nan 8.230 nan 0.000 0.521 155 P HA -0.107 nan 4.420 nan 0.000 0.215 155 P C 0.940 178.234 177.300 -0.010 0.000 1.157 155 P CA 1.660 64.751 63.100 -0.014 0.000 0.868 155 P CB 0.133 31.821 31.700 -0.020 0.000 0.788 156 L N -1.988 119.229 121.223 -0.009 0.000 2.640 156 L HA 0.329 4.672 4.340 0.004 0.000 0.230 156 L C 1.395 178.263 176.870 -0.002 0.000 1.123 156 L CA 0.404 55.240 54.840 -0.005 0.000 0.900 156 L CB -0.771 41.285 42.059 -0.005 0.000 1.146 156 L HN 0.083 nan 8.230 nan 0.000 0.484 157 G N 0.836 109.634 108.800 -0.002 0.000 2.203 157 G HA2 -0.313 3.649 3.960 0.004 0.000 0.263 157 G HA3 -0.313 3.649 3.960 0.004 0.000 0.263 157 G C 0.921 175.823 174.900 0.003 0.000 1.012 157 G CA 0.589 45.689 45.100 0.000 0.000 0.749 157 G HN 0.378 nan 8.290 nan 0.000 0.512 158 L N -0.977 120.248 121.223 0.003 0.000 2.131 158 L HA 0.241 4.583 4.340 0.004 0.000 0.210 158 L C 1.746 178.622 176.870 0.010 0.000 1.092 158 L CA 1.590 56.434 54.840 0.006 0.000 0.759 158 L CB -0.371 41.691 42.059 0.004 0.000 0.903 158 L HN 0.665 nan 8.230 nan 0.000 0.435 159 A N -0.721 122.104 122.820 0.008 0.000 2.475 159 A HA 0.671 4.994 4.320 0.004 0.000 0.301 159 A C -2.530 175.060 177.584 0.009 0.000 1.059 159 A CA -1.241 50.804 52.037 0.013 0.000 0.710 159 A CB 0.976 19.984 19.000 0.013 0.000 1.288 159 A HN -0.165 nan 8.150 nan 0.000 0.408 160 P HA 0.278 nan 4.420 nan 0.000 0.275 160 P C 0.320 177.623 177.300 0.006 0.000 1.227 160 P CA 0.285 63.389 63.100 0.008 0.000 0.781 160 P CB 1.433 33.139 31.700 0.011 0.000 0.906 161 T N -1.748 112.806 114.554 0.001 0.000 3.425 161 T HA 0.048 4.400 4.350 0.004 0.000 0.225 161 T C 1.777 176.474 174.700 -0.004 0.000 0.992 161 T CA 0.411 62.510 62.100 -0.002 0.000 1.174 161 T CB -0.856 68.010 68.868 -0.004 0.000 1.240 161 T HN 0.178 nan 8.240 nan 0.000 0.350 162 S N 2.611 118.308 115.700 -0.005 0.000 2.355 162 S HA -0.088 4.385 4.470 0.004 0.000 0.222 162 S C 2.512 177.105 174.600 -0.011 0.000 1.031 162 S CA 1.797 59.993 58.200 -0.006 0.000 0.993 162 S CB -0.636 62.562 63.200 -0.004 0.000 0.859 162 S HN 0.807 nan 8.310 nan 0.000 0.453 163 S N 1.633 117.325 115.700 -0.013 0.000 2.359 163 S HA -0.163 4.309 4.470 0.004 0.000 0.224 163 S C 1.933 176.523 174.600 -0.017 0.000 1.035 163 S CA 1.793 59.980 58.200 -0.021 0.000 1.018 163 S CB -1.349 61.840 63.200 -0.018 0.000 0.876 163 S HN 0.450 nan 8.310 nan 0.000 0.448 164 T N 2.059 116.608 114.554 -0.008 0.000 2.684 164 T HA -0.093 4.259 4.350 0.004 0.000 0.267 164 T C 2.001 176.696 174.700 -0.009 0.000 1.036 164 T CA 2.049 64.146 62.100 -0.004 0.000 1.148 164 T CB -1.049 67.822 68.868 0.004 0.000 0.863 164 T HN 0.601 nan 8.240 nan 0.000 0.436 165 T N 1.648 116.196 114.554 -0.009 0.000 2.904 165 T HA 0.094 4.446 4.350 0.004 0.000 0.267 165 T C 2.365 177.057 174.700 -0.012 0.000 1.059 165 T CA 0.930 63.024 62.100 -0.011 0.000 1.137 165 T CB -0.416 68.447 68.868 -0.009 0.000 0.879 165 T HN 0.415 nan 8.240 nan 0.000 0.467 166 A N 1.337 124.149 122.820 -0.014 0.000 1.902 166 A HA -0.107 4.215 4.320 0.004 0.000 0.217 166 A C 2.536 180.111 177.584 -0.016 0.000 1.181 166 A CA 1.939 53.967 52.037 -0.016 0.000 0.623 166 A CB -1.168 17.814 19.000 -0.029 0.000 0.818 166 A HN 0.444 nan 8.150 nan 0.000 0.443 167 T N 0.143 114.685 114.554 -0.020 0.000 2.708 167 T HA -0.126 4.226 4.350 0.004 0.000 0.266 167 T C 1.844 176.535 174.700 -0.014 0.000 1.037 167 T CA 1.455 63.546 62.100 -0.016 0.000 1.146 167 T CB -0.403 68.456 68.868 -0.015 0.000 0.865 167 T HN 0.316 nan 8.240 nan 0.000 0.435 168 L N 1.489 122.700 121.223 -0.020 0.000 1.990 168 L HA -0.093 4.249 4.340 0.004 0.000 0.213 168 L C 2.460 179.311 176.870 -0.032 0.000 1.072 168 L CA 1.716 56.536 54.840 -0.033 0.000 0.755 168 L CB -0.954 41.087 42.059 -0.030 0.000 0.889 168 L HN 0.089 nan 8.230 nan 0.000 0.432 169 V N -0.556 119.348 119.914 -0.017 0.000 2.343 169 V HA -0.331 3.791 4.120 0.004 0.000 0.247 169 V C 2.578 178.681 176.094 0.015 0.000 1.051 169 V CA 1.987 64.282 62.300 -0.008 0.000 1.036 169 V CB -0.661 31.159 31.823 -0.004 0.000 0.654 169 V HN 0.648 nan 8.190 nan 0.000 0.451 170 M N 1.601 121.219 119.600 0.030 0.000 2.106 170 M HA -0.111 4.371 4.480 0.004 0.000 0.259 170 M C 1.928 178.296 176.300 0.114 0.000 1.068 170 M CA 2.380 57.733 55.300 0.089 0.000 1.100 170 M CB -1.278 31.366 32.600 0.073 0.000 1.351 170 M HN 0.259 nan 8.290 nan 0.000 0.404 171 G N -0.614 108.200 108.800 0.023 0.000 2.418 171 G HA2 -0.221 3.741 3.960 0.004 0.000 0.217 171 G HA3 -0.221 3.741 3.960 0.004 0.000 0.217 171 G C 1.190 176.018 174.900 -0.120 0.000 1.158 171 G CA 1.095 46.157 45.100 -0.062 0.000 0.771 171 G HN 0.504 nan 8.290 nan 0.000 0.545 172 D N 0.970 121.322 120.400 -0.080 0.000 2.218 172 D HA -0.015 4.627 4.640 0.004 0.000 0.204 172 D C 2.694 179.013 176.300 0.032 0.000 0.976 172 D CA 1.080 55.042 54.000 -0.063 0.000 0.853 172 D CB -0.296 40.479 40.800 -0.042 0.000 0.939 172 D HN 0.336 nan 8.370 nan 0.000 0.481 173 A N 0.136 123.025 122.820 0.115 0.000 1.968 173 A HA -0.030 4.292 4.320 0.004 0.000 0.217 173 A C 2.278 180.122 177.584 0.433 0.000 1.169 173 A CA 0.592 52.774 52.037 0.241 0.000 0.638 173 A CB -0.444 18.686 19.000 0.218 0.000 0.812 173 A HN 0.191 nan 8.150 nan 0.000 0.446 174 L N -1.022 120.385 121.223 0.307 0.000 2.095 174 L HA -0.069 4.273 4.340 0.004 0.000 0.204 174 L C 3.084 180.122 176.870 0.279 0.000 1.080 174 L CA 0.830 55.778 54.840 0.180 0.000 0.759 174 L CB -0.605 41.567 42.059 0.188 0.000 0.914 174 L HN 0.398 nan 8.230 nan 0.000 0.439 175 A N 0.227 123.167 122.820 0.200 0.000 1.841 175 A HA -0.181 4.141 4.320 0.004 0.000 0.216 175 A C 2.290 179.965 177.584 0.152 0.000 1.199 175 A CA 2.209 54.353 52.037 0.177 0.000 0.621 175 A CB -1.015 17.905 19.000 -0.132 0.000 0.835 175 A HN 0.171 nan 8.150 nan 0.000 0.445 176 V N -0.051 119.923 119.914 0.100 0.000 2.407 176 V HA -0.207 3.915 4.120 0.004 0.000 0.248 176 V C 3.012 179.172 176.094 0.110 0.000 1.055 176 V CA 1.821 64.173 62.300 0.088 0.000 1.049 176 V CB -1.486 30.376 31.823 0.064 0.000 0.662 176 V HN 0.642 nan 8.190 nan 0.000 0.455 177 A N 0.297 123.211 122.820 0.155 0.000 1.865 177 A HA -0.198 4.124 4.320 0.004 0.000 0.217 177 A C 2.126 179.775 177.584 0.108 0.000 1.191 177 A CA 2.074 54.209 52.037 0.162 0.000 0.623 177 A CB -0.647 18.523 19.000 0.285 0.000 0.826 177 A HN 0.427 nan 8.150 nan 0.000 0.444 178 L N -0.971 120.317 121.223 0.108 0.000 2.046 178 L HA -0.150 4.192 4.340 0.004 0.000 0.208 178 L C 2.412 179.350 176.870 0.114 0.000 1.077 178 L CA 1.600 56.505 54.840 0.109 0.000 0.747 178 L CB -0.933 41.182 42.059 0.094 0.000 0.896 178 L HN 0.479 nan 8.230 nan 0.000 0.432 179 L N -0.427 120.856 121.223 0.100 0.000 2.043 179 L HA -0.249 4.093 4.340 0.004 0.000 0.212 179 L C 2.422 179.334 176.870 0.070 0.000 1.075 179 L CA 1.885 56.772 54.840 0.078 0.000 0.752 179 L CB -0.542 41.559 42.059 0.070 0.000 0.891 179 L HN 0.201 nan 8.230 nan 0.000 0.432 180 K N -0.797 119.643 120.400 0.067 0.000 2.103 180 K HA -0.008 4.314 4.320 0.004 0.000 0.204 180 K C 2.072 178.701 176.600 0.048 0.000 1.052 180 K CA 1.033 57.350 56.287 0.051 0.000 0.945 180 K CB -0.329 32.198 32.500 0.045 0.000 0.722 180 K HN 0.470 nan 8.250 nan 0.000 0.443 181 A N 1.707 124.557 122.820 0.051 0.000 1.978 181 A HA -0.158 4.164 4.320 0.004 0.000 0.220 181 A C 1.681 179.326 177.584 0.102 0.000 1.170 181 A CA 1.175 53.219 52.037 0.012 0.000 0.636 181 A CB -0.326 18.630 19.000 -0.074 0.000 0.810 181 A HN 0.224 nan 8.150 nan 0.000 0.448 182 R N -0.330 120.271 120.500 0.169 0.000 2.346 182 R HA 0.301 4.643 4.340 0.004 0.000 0.225 182 R C 0.992 177.345 176.300 0.087 0.000 0.987 182 R CA 0.300 56.497 56.100 0.161 0.000 1.106 182 R CB -0.651 29.706 30.300 0.094 0.000 1.090 182 R HN 0.632 nan 8.270 nan 0.000 0.502 183 G N 0.000 108.840 108.800 0.066 0.000 5.446 183 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 183 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 183 G CA 0.000 45.127 45.100 0.045 0.000 0.502 183 G HN 0.000 nan 8.290 nan 0.000 0.925