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 1hru_1_A DATA FIRST_RESID 3 DATA SEQUENCE NNLQRDAIAA AIDVLNEERV IAYPTEAVFG VGCDPDSETA VXRLLELKQR DATA SEQUENCE PVDKGLILIA ANYEQLKPYI DDTXLTDVQR ETIFSRWPGP VTFVFPAPAT DATA SEQUENCE TPRWLTGRFD SLAVRVTDHP LVVALCQAYG KPLVSTSANL SGLPPCRTVD DATA SEQUENCE EVRAQFGAAF PVVPGETGGR LNPSEIRDAL TGELFR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.506 175.510 -0.006 0.000 1.280 3 N CA 0.000 53.045 53.050 -0.007 0.000 0.885 3 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 4 N N 0.502 119.200 118.700 -0.003 0.000 2.388 4 N HA 0.125 4.865 4.740 -0.001 0.000 0.176 4 N C 1.450 176.960 175.510 -0.001 0.000 1.062 4 N CA 0.288 53.337 53.050 -0.003 0.000 0.895 4 N CB 0.271 38.757 38.487 -0.002 0.000 1.018 4 N HN 0.470 nan 8.380 nan 0.000 0.456 5 L N -0.636 120.588 121.223 0.001 0.000 2.270 5 L HA 0.140 4.480 4.340 -0.001 0.000 0.210 5 L C 2.002 178.874 176.870 0.004 0.000 1.104 5 L CA 1.113 55.956 54.840 0.005 0.000 0.804 5 L CB -1.295 40.770 42.059 0.010 0.000 0.937 5 L HN 0.080 nan 8.230 nan 0.000 0.450 6 Q N 0.621 120.421 119.800 0.001 0.000 2.079 6 Q HA -0.189 4.151 4.340 -0.001 0.000 0.200 6 Q C 2.533 178.528 176.000 -0.008 0.000 0.974 6 Q CA 1.180 56.980 55.803 -0.003 0.000 0.840 6 Q CB -0.022 28.710 28.738 -0.010 0.000 0.898 6 Q HN 0.361 nan 8.270 nan 0.000 0.430 7 R N 0.796 121.291 120.500 -0.008 0.000 2.083 7 R HA -0.172 4.168 4.340 -0.001 0.000 0.237 7 R C 1.220 177.515 176.300 -0.008 0.000 1.137 7 R CA 2.144 58.239 56.100 -0.009 0.000 0.951 7 R CB -0.528 29.767 30.300 -0.007 0.000 0.851 7 R HN 0.334 nan 8.270 nan 0.000 0.434 8 D N 0.439 120.836 120.400 -0.005 0.000 2.117 8 D HA -0.073 4.567 4.640 -0.001 0.000 0.198 8 D C 1.811 178.107 176.300 -0.007 0.000 0.982 8 D CA 1.626 55.623 54.000 -0.005 0.000 0.828 8 D CB -0.361 40.438 40.800 -0.002 0.000 0.967 8 D HN 0.363 nan 8.370 nan 0.000 0.464 9 A N 0.777 123.595 122.820 -0.003 0.000 1.908 9 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 9 A C 2.375 179.949 177.584 -0.016 0.000 1.181 9 A CA 1.001 53.038 52.037 -0.001 0.000 0.627 9 A CB -0.760 18.248 19.000 0.013 0.000 0.818 9 A HN 0.203 nan 8.150 nan 0.000 0.445 10 I N -0.407 120.150 120.570 -0.023 0.000 2.226 10 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 10 I C 2.983 179.077 176.117 -0.039 0.000 1.100 10 I CA 0.947 62.223 61.300 -0.040 0.000 1.374 10 I CB -0.354 37.627 38.000 -0.033 0.000 1.057 10 I HN 0.375 nan 8.210 nan 0.000 0.413 11 A N 0.819 123.625 122.820 -0.023 0.000 1.883 11 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 11 A C 2.527 180.094 177.584 -0.028 0.000 1.186 11 A CA 2.060 54.086 52.037 -0.018 0.000 0.624 11 A CB -0.863 18.131 19.000 -0.011 0.000 0.822 11 A HN 0.438 nan 8.150 nan 0.000 0.444 12 A N -0.405 122.397 122.820 -0.030 0.000 1.930 12 A HA 0.240 4.559 4.320 -0.001 0.000 0.217 12 A C 2.477 180.025 177.584 -0.059 0.000 1.175 12 A CA 1.848 53.862 52.037 -0.037 0.000 0.627 12 A CB -0.932 18.050 19.000 -0.030 0.000 0.815 12 A HN 1.056 nan 8.150 nan 0.000 0.443 13 A N 0.080 122.859 122.820 -0.068 0.000 1.933 13 A HA -0.095 4.225 4.320 -0.001 0.000 0.218 13 A C 2.067 179.557 177.584 -0.156 0.000 1.175 13 A CA 1.545 53.520 52.037 -0.104 0.000 0.628 13 A CB -0.586 18.351 19.000 -0.106 0.000 0.814 13 A HN 0.503 nan 8.150 nan 0.000 0.444 14 I N -0.284 120.205 120.570 -0.135 0.000 2.394 14 I HA -0.188 3.981 4.170 -0.001 0.000 0.251 14 I C 1.617 177.691 176.117 -0.072 0.000 1.136 14 I CA 1.106 62.324 61.300 -0.137 0.000 1.425 14 I CB -0.389 37.599 38.000 -0.021 0.000 1.079 14 I HN 0.231 nan 8.210 nan 0.000 0.425 15 D N 0.573 120.941 120.400 -0.054 0.000 2.117 15 D HA -0.121 4.519 4.640 -0.001 0.000 0.198 15 D C 2.380 178.648 176.300 -0.053 0.000 0.982 15 D CA 1.105 55.083 54.000 -0.036 0.000 0.828 15 D CB -0.207 40.573 40.800 -0.033 0.000 0.967 15 D HN 0.124 nan 8.370 nan 0.000 0.464 16 V N 1.085 120.949 119.914 -0.084 0.000 2.307 16 V HA -0.195 3.924 4.120 -0.001 0.000 0.245 16 V C 2.670 178.707 176.094 -0.095 0.000 1.045 16 V CA 1.044 63.284 62.300 -0.099 0.000 1.024 16 V CB -0.486 31.256 31.823 -0.136 0.000 0.651 16 V HN 0.189 nan 8.190 nan 0.000 0.449 17 L N 0.401 121.544 121.223 -0.133 0.000 2.079 17 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 17 L C 2.342 179.201 176.870 -0.018 0.000 1.081 17 L CA 1.498 56.253 54.840 -0.142 0.000 0.752 17 L CB -0.683 41.127 42.059 -0.416 0.000 0.896 17 L HN 0.411 nan 8.230 nan 0.000 0.433 18 N N -0.021 118.684 118.700 0.009 0.000 2.459 18 N HA -0.130 4.610 4.740 -0.001 0.000 0.181 18 N C 1.353 176.875 175.510 0.020 0.000 1.046 18 N CA 0.817 53.899 53.050 0.054 0.000 0.904 18 N CB 0.009 38.531 38.487 0.058 0.000 0.964 18 N HN 0.466 nan 8.380 nan 0.000 0.444 19 E N 0.762 120.957 120.200 -0.008 0.000 2.502 19 E HA 0.020 4.370 4.350 -0.001 0.000 0.194 19 E C -0.477 176.114 176.600 -0.016 0.000 1.062 19 E CA -0.018 56.373 56.400 -0.016 0.000 0.867 19 E CB 0.065 29.746 29.700 -0.032 0.000 0.888 19 E HN 0.265 nan 8.360 nan 0.000 0.510 20 E N 0.318 120.513 120.200 -0.007 0.000 2.442 20 E HA -0.221 4.129 4.350 -0.001 0.000 0.256 20 E C -0.318 176.269 176.600 -0.022 0.000 1.095 20 E CA 0.295 56.690 56.400 -0.009 0.000 0.747 20 E CB -1.019 28.670 29.700 -0.018 0.000 1.310 20 E HN 0.220 nan 8.360 nan 0.000 0.396 21 R N -0.325 120.155 120.500 -0.034 0.000 2.873 21 R HA 0.606 4.946 4.340 -0.001 0.000 0.264 21 R C -0.012 176.257 176.300 -0.051 0.000 1.026 21 R CA -0.931 55.141 56.100 -0.046 0.000 1.002 21 R CB 1.756 32.008 30.300 -0.080 0.000 1.174 21 R HN -0.105 nan 8.270 nan 0.000 0.488 22 V N 3.332 123.222 119.914 -0.041 0.000 2.607 22 V HA 0.357 4.477 4.120 -0.001 0.000 0.289 22 V C 0.441 176.454 176.094 -0.136 0.000 1.053 22 V CA -0.287 62.012 62.300 -0.002 0.000 0.996 22 V CB 1.052 32.968 31.823 0.154 0.000 0.995 22 V HN 0.578 nan 8.190 nan 0.000 0.476 23 I N 1.431 121.979 120.570 -0.037 0.000 2.785 23 I HA 0.994 5.163 4.170 -0.001 0.000 0.302 23 I C -0.253 175.922 176.117 0.097 0.000 1.069 23 I CA -0.970 60.296 61.300 -0.057 0.000 1.045 23 I CB 2.248 40.252 38.000 0.006 0.000 1.236 23 I HN 0.586 nan 8.210 nan 0.000 0.429 24 A N 3.716 126.603 122.820 0.112 0.000 2.337 24 A HA 0.951 5.270 4.320 -0.001 0.000 0.331 24 A C -1.313 176.352 177.584 0.136 0.000 1.137 24 A CA -0.473 51.575 52.037 0.017 0.000 0.807 24 A CB 1.146 20.196 19.000 0.084 0.000 1.250 24 A HN 0.946 nan 8.150 nan 0.000 0.468 25 Y N -1.225 119.158 120.300 0.138 0.000 2.641 25 Y HA 0.698 5.248 4.550 -0.001 0.000 0.333 25 Y C -3.267 172.390 175.900 -0.405 0.000 1.174 25 Y CA -2.806 55.284 58.100 -0.016 0.000 1.057 25 Y CB 0.862 39.286 38.460 -0.059 0.000 1.322 25 Y HN 0.466 nan 8.280 nan 0.000 0.457 26 P HA 0.260 nan 4.420 nan 0.000 0.275 26 P C -0.446 176.531 177.300 -0.538 0.000 1.228 26 P CA 0.164 62.650 63.100 -1.023 0.000 0.786 26 P CB 2.019 33.227 31.700 -0.821 0.000 0.927 27 T N -1.931 112.235 114.554 -0.647 0.000 2.773 27 T HA 0.272 4.621 4.350 -0.001 0.000 0.278 27 T C 1.319 175.551 174.700 -0.781 0.000 1.011 27 T CA -0.621 61.042 62.100 -0.728 0.000 1.014 27 T CB 0.871 69.572 68.868 -0.278 0.000 1.293 27 T HN 0.393 nan 8.240 nan 0.000 0.554 28 E N 0.345 120.277 120.200 -0.446 0.000 2.204 28 E HA -0.032 4.318 4.350 -0.001 0.000 0.195 28 E C 1.601 178.168 176.600 -0.055 0.000 0.990 28 E CA 1.270 57.618 56.400 -0.086 0.000 0.821 28 E CB -0.775 28.957 29.700 0.054 0.000 0.750 28 E HN 0.678 nan 8.360 nan 0.000 0.477 29 A N 2.107 124.875 122.820 -0.087 0.000 2.353 29 A HA 0.344 4.664 4.320 -0.001 0.000 0.218 29 A C 1.511 179.077 177.584 -0.031 0.000 1.760 29 A CA 1.113 53.129 52.037 -0.036 0.000 0.638 29 A CB -0.568 18.418 19.000 -0.023 0.000 1.280 29 A HN 0.185 nan 8.150 nan 0.000 0.511 30 V N -4.960 114.937 119.914 -0.028 0.000 3.221 30 V HA 0.741 4.861 4.120 -0.001 0.000 0.305 30 V C -0.085 176.006 176.094 -0.006 0.000 1.263 30 V CA -1.262 61.064 62.300 0.043 0.000 1.048 30 V CB 0.244 32.114 31.823 0.077 0.000 1.203 30 V HN 0.339 nan 8.190 nan 0.000 0.476 31 F N 0.817 120.712 119.950 -0.091 0.000 2.450 31 F HA 0.707 5.234 4.527 -0.001 0.000 0.339 31 F C 1.112 176.768 175.800 -0.239 0.000 1.146 31 F CA 1.118 59.021 58.000 -0.161 0.000 1.267 31 F CB 0.978 39.894 39.000 -0.140 0.000 1.178 31 F HN 0.893 nan 8.300 nan 0.000 0.585 32 G N 0.348 108.948 108.800 -0.333 0.000 2.630 32 G HA2 0.650 4.609 3.960 -0.001 0.000 0.296 32 G HA3 0.650 4.609 3.960 -0.001 0.000 0.296 32 G C -1.673 172.826 174.900 -0.668 0.000 1.285 32 G CA -0.830 44.014 45.100 -0.427 0.000 0.958 32 G HN 0.692 nan 8.290 nan 0.000 0.479 33 V N -1.839 117.839 119.914 -0.394 0.000 2.769 33 V HA 1.049 5.169 4.120 -0.001 0.000 0.312 33 V C 0.287 176.352 176.094 -0.048 0.000 1.061 33 V CA -0.113 62.028 62.300 -0.265 0.000 0.931 33 V CB 1.300 33.029 31.823 -0.157 0.000 1.010 33 V HN 1.543 nan 8.190 nan 0.000 0.433 34 G N 0.307 109.184 108.800 0.129 0.000 2.645 34 G HA2 0.828 4.788 3.960 -0.001 0.000 0.292 34 G HA3 0.828 4.788 3.960 -0.001 0.000 0.292 34 G C -0.871 174.110 174.900 0.134 0.000 1.415 34 G CA -0.065 45.155 45.100 0.199 0.000 0.785 34 G HN 2.045 nan 8.290 nan 0.000 0.483 35 C N -1.598 117.760 119.300 0.098 0.000 3.284 35 C HA 0.738 5.197 4.460 -0.001 0.000 0.348 35 C C -1.032 174.009 174.990 0.086 0.000 1.448 35 C CA -0.873 58.179 59.018 0.057 0.000 1.223 35 C CB 1.242 29.017 27.740 0.058 0.000 1.588 35 C HN 0.787 nan 8.230 nan 0.000 0.451 36 D N 2.477 122.941 120.400 0.107 0.000 2.382 36 D HA 0.271 4.910 4.640 -0.001 0.000 0.259 36 D C -0.837 175.580 176.300 0.194 0.000 1.224 36 D CA -1.537 52.590 54.000 0.212 0.000 0.894 36 D CB 1.078 42.005 40.800 0.212 0.000 1.127 36 D HN 0.464 nan 8.370 nan 0.000 0.487 37 P HA -0.084 nan 4.420 nan 0.000 0.221 37 P C 0.326 177.872 177.300 0.409 0.000 1.150 37 P CA 0.630 63.861 63.100 0.217 0.000 0.800 37 P CB 0.484 32.178 31.700 -0.011 0.000 0.787 38 D N -0.372 120.241 120.400 0.354 0.000 2.347 38 D HA -0.015 4.625 4.640 -0.001 0.000 0.215 38 D C 0.775 177.322 176.300 0.412 0.000 0.976 38 D CA 0.768 55.012 54.000 0.407 0.000 0.884 38 D CB -0.075 40.880 40.800 0.259 0.000 0.915 38 D HN 0.142 nan 8.370 nan 0.000 0.526 39 S N 0.485 116.325 115.700 0.234 0.000 2.422 39 S HA 0.084 4.553 4.470 -0.001 0.000 0.298 39 S C 1.007 175.370 174.600 -0.394 0.000 1.118 39 S CA -0.646 57.549 58.200 -0.009 0.000 1.083 39 S CB 1.731 64.926 63.200 -0.008 0.000 0.971 39 S HN 0.043 nan 8.310 nan 0.000 0.478 40 E N 3.405 123.052 120.200 -0.922 0.000 2.153 40 E HA -0.124 4.226 4.350 -0.001 0.000 0.194 40 E C 1.244 177.430 176.600 -0.690 0.000 0.988 40 E CA 1.536 56.981 56.400 -1.591 0.000 0.811 40 E CB -0.079 28.655 29.700 -1.610 0.000 0.746 40 E HN 0.776 nan 8.360 nan 0.000 0.466 41 T N 0.304 114.620 114.554 -0.397 0.000 2.777 41 T HA -0.092 4.258 4.350 -0.001 0.000 0.266 41 T C 1.795 176.404 174.700 -0.151 0.000 1.040 41 T CA 1.210 63.182 62.100 -0.213 0.000 1.141 41 T CB -0.222 68.566 68.868 -0.134 0.000 0.868 41 T HN 0.338 nan 8.240 nan 0.000 0.444 42 A N 1.125 123.865 122.820 -0.133 0.000 1.873 42 A HA 0.107 4.427 4.320 -0.001 0.000 0.215 42 A C 1.570 179.124 177.584 -0.050 0.000 1.186 42 A CA 0.775 52.776 52.037 -0.059 0.000 0.616 42 A CB -0.785 18.206 19.000 -0.014 0.000 0.823 42 A HN 0.325 nan 8.150 nan 0.000 0.442 46 L N 1.323 122.583 121.223 0.062 0.000 2.131 46 L HA 0.133 4.473 4.340 -0.001 0.000 0.206 46 L C 1.730 178.652 176.870 0.087 0.000 1.087 46 L CA 1.256 56.151 54.840 0.091 0.000 0.767 46 L CB 0.049 42.161 42.059 0.089 0.000 0.917 46 L HN 0.139 nan 8.230 nan 0.000 0.441 47 L N -0.279 120.987 121.223 0.072 0.000 2.056 47 L HA -0.176 4.164 4.340 -0.001 0.000 0.207 47 L C 2.573 179.479 176.870 0.060 0.000 1.078 47 L CA 1.248 56.131 54.840 0.071 0.000 0.749 47 L CB -0.569 41.533 42.059 0.072 0.000 0.901 47 L HN 0.328 nan 8.230 nan 0.000 0.433 48 E N 0.724 120.955 120.200 0.051 0.000 2.051 48 E HA -0.241 4.109 4.350 -0.001 0.000 0.192 48 E C 2.117 178.747 176.600 0.050 0.000 0.991 48 E CA 1.231 57.657 56.400 0.043 0.000 0.799 48 E CB -0.317 29.405 29.700 0.037 0.000 0.748 48 E HN 0.224 nan 8.360 nan 0.000 0.449 49 L N 0.383 121.651 121.223 0.075 0.000 2.083 49 L HA -0.129 4.211 4.340 -0.001 0.000 0.209 49 L C 1.435 178.351 176.870 0.076 0.000 1.083 49 L CA 1.847 56.745 54.840 0.096 0.000 0.752 49 L CB -0.504 41.656 42.059 0.168 0.000 0.899 49 L HN 0.136 nan 8.230 nan 0.000 0.433 50 K N -0.288 120.160 120.400 0.080 0.000 2.426 50 K HA 0.033 4.353 4.320 -0.001 0.000 0.193 50 K C 0.236 176.859 176.600 0.039 0.000 1.028 50 K CA -0.128 56.197 56.287 0.064 0.000 1.047 50 K CB 0.233 32.780 32.500 0.078 0.000 0.821 50 K HN 0.332 nan 8.250 nan 0.000 0.513 51 Q N 0.416 120.237 119.800 0.035 0.000 2.468 51 Q HA -0.220 4.120 4.340 -0.001 0.000 0.289 51 Q C -0.307 175.714 176.000 0.036 0.000 1.299 51 Q CA 0.767 56.586 55.803 0.026 0.000 0.838 51 Q CB -1.686 27.058 28.738 0.010 0.000 1.195 51 Q HN 0.386 nan 8.270 nan 0.000 0.456 52 R N 1.599 122.128 120.500 0.050 0.000 2.338 52 R HA 0.424 4.764 4.340 -0.001 0.000 0.317 52 R C -2.203 174.137 176.300 0.066 0.000 0.968 52 R CA -1.696 54.441 56.100 0.060 0.000 0.849 52 R CB 1.218 31.561 30.300 0.072 0.000 1.128 52 R HN -0.124 nan 8.270 nan 0.000 0.448 53 P HA -0.055 nan 4.420 nan 0.000 0.271 53 P C 0.649 178.001 177.300 0.087 0.000 1.216 53 P CA -0.140 63.000 63.100 0.067 0.000 0.771 53 P CB 1.520 33.255 31.700 0.058 0.000 0.864 54 V N 2.581 122.549 119.914 0.090 0.000 2.720 54 V HA -0.173 3.947 4.120 -0.001 0.000 0.256 54 V C 1.756 177.919 176.094 0.114 0.000 1.082 54 V CA 2.415 64.786 62.300 0.118 0.000 1.101 54 V CB -1.110 30.792 31.823 0.130 0.000 0.693 54 V HN 0.660 nan 8.190 nan 0.000 0.479 55 D N -0.962 119.485 120.400 0.079 0.000 2.363 55 D HA -0.162 4.478 4.640 -0.001 0.000 0.220 55 D C 1.775 178.135 176.300 0.099 0.000 0.994 55 D CA 0.673 54.697 54.000 0.040 0.000 0.890 55 D CB -0.199 40.590 40.800 -0.017 0.000 0.906 55 D HN 0.440 nan 8.370 nan 0.000 0.530 56 K N 0.098 120.605 120.400 0.179 0.000 2.243 56 K HA 0.211 4.530 4.320 -0.001 0.000 0.201 56 K C 1.016 177.836 176.600 0.366 0.000 1.051 56 K CA 0.736 57.201 56.287 0.296 0.000 0.970 56 K CB 0.114 32.733 32.500 0.199 0.000 0.755 56 K HN 0.310 nan 8.250 nan 0.000 0.465 57 G N 0.899 109.857 108.800 0.264 0.000 2.690 57 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.686 57 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.686 57 G C -1.005 173.990 174.900 0.157 0.000 1.277 57 G CA -0.929 44.310 45.100 0.232 0.000 0.799 57 G HN 0.064 nan 8.290 nan 0.000 0.613 58 L N 0.146 121.444 121.223 0.124 0.000 2.279 58 L HA 0.744 5.084 4.340 -0.001 0.000 0.262 58 L C 0.529 177.438 176.870 0.065 0.000 1.019 58 L CA -1.294 53.605 54.840 0.098 0.000 0.823 58 L CB 2.060 44.187 42.059 0.113 0.000 1.358 58 L HN 0.582 nan 8.230 nan 0.000 0.432 59 I N 1.678 122.282 120.570 0.057 0.000 2.392 59 I HA 0.290 4.459 4.170 -0.001 0.000 0.295 59 I C -0.994 175.136 176.117 0.022 0.000 0.985 59 I CA -0.663 60.663 61.300 0.044 0.000 1.221 59 I CB 1.756 39.789 38.000 0.055 0.000 1.366 59 I HN 0.188 nan 8.210 nan 0.000 0.467 60 L N 7.084 128.302 121.223 -0.008 0.000 2.296 60 L HA 0.513 4.853 4.340 -0.001 0.000 0.286 60 L C -0.348 176.494 176.870 -0.046 0.000 1.023 60 L CA -0.095 54.704 54.840 -0.068 0.000 0.812 60 L CB 1.427 43.377 42.059 -0.182 0.000 1.223 60 L HN 0.438 nan 8.230 nan 0.000 0.421 61 I N 2.780 123.324 120.570 -0.044 0.000 2.493 61 I HA 0.830 5.000 4.170 -0.001 0.000 0.298 61 I C -0.523 175.543 176.117 -0.086 0.000 0.998 61 I CA -0.234 61.037 61.300 -0.049 0.000 1.137 61 I CB 1.480 39.478 38.000 -0.005 0.000 1.310 61 I HN 0.740 nan 8.210 nan 0.000 0.445 62 A N 4.503 127.251 122.820 -0.121 0.000 2.593 62 A HA 0.768 5.088 4.320 -0.001 0.000 0.290 62 A C 0.053 177.562 177.584 -0.125 0.000 1.126 62 A CA 0.006 51.972 52.037 -0.118 0.000 0.695 62 A CB 1.199 20.117 19.000 -0.137 0.000 1.290 62 A HN 0.838 nan 8.150 nan 0.000 0.414 63 A N 0.230 122.992 122.820 -0.097 0.000 2.021 63 A HA 0.256 4.576 4.320 -0.001 0.000 0.216 63 A C 0.675 178.200 177.584 -0.098 0.000 1.163 63 A CA 1.262 53.248 52.037 -0.084 0.000 0.676 63 A CB -0.495 18.469 19.000 -0.060 0.000 0.818 63 A HN 1.088 nan 8.150 nan 0.000 0.453 64 N N -3.800 114.833 118.700 -0.111 0.000 2.708 64 N HA 0.129 4.869 4.740 -0.001 0.000 0.257 64 N C 0.105 175.556 175.510 -0.098 0.000 1.373 64 N CA -0.510 52.480 53.050 -0.099 0.000 0.843 64 N CB 0.474 38.922 38.487 -0.065 0.000 1.503 64 N HN -0.084 nan 8.380 nan 0.000 0.504 65 Y N 1.004 121.170 120.300 -0.223 0.000 2.224 65 Y HA -0.099 4.450 4.550 -0.000 0.000 0.289 65 Y C 1.779 177.597 175.900 -0.137 0.000 1.146 65 Y CA 1.978 59.954 58.100 -0.207 0.000 1.182 65 Y CB -0.085 38.262 38.460 -0.188 0.000 0.983 65 Y HN 0.696 nan 8.280 nan 0.000 0.524 66 E N 0.030 120.146 120.200 -0.140 0.000 2.160 66 E HA -0.241 4.109 4.350 -0.001 0.000 0.195 66 E C 2.084 178.566 176.600 -0.197 0.000 0.991 66 E CA 1.646 57.930 56.400 -0.193 0.000 0.810 66 E CB -0.239 29.403 29.700 -0.098 0.000 0.742 66 E HN 0.626 nan 8.360 nan 0.000 0.466 67 Q N -0.422 119.287 119.800 -0.151 0.000 2.224 67 Q HA -0.039 4.300 4.340 -0.001 0.000 0.203 67 Q C 1.907 177.873 176.000 -0.056 0.000 0.970 67 Q CA 0.743 56.490 55.803 -0.094 0.000 0.865 67 Q CB 0.072 28.765 28.738 -0.075 0.000 0.922 67 Q HN 0.344 nan 8.270 nan 0.000 0.445 68 L N -0.011 121.107 121.223 -0.175 0.000 2.307 68 L HA -0.049 4.291 4.340 -0.001 0.000 0.211 68 L C 2.038 178.789 176.870 -0.197 0.000 1.099 68 L CA 0.467 55.223 54.840 -0.141 0.000 0.816 68 L CB -0.152 41.758 42.059 -0.249 0.000 0.952 68 L HN 0.046 nan 8.230 nan 0.000 0.455 69 K N 0.498 120.637 120.400 -0.435 0.000 2.127 69 K HA -0.199 4.121 4.320 -0.001 0.000 0.208 69 K C -0.456 176.001 176.600 -0.239 0.000 1.047 69 K CA 1.591 57.633 56.287 -0.408 0.000 0.927 69 K CB -1.106 31.146 32.500 -0.413 0.000 0.716 69 K HN 0.272 nan 8.250 nan 0.000 0.450 70 P HA -0.141 nan 4.420 nan 0.000 0.222 70 P C 0.451 177.482 177.300 -0.448 0.000 1.147 70 P CA 1.198 64.079 63.100 -0.366 0.000 0.790 70 P CB 0.048 31.450 31.700 -0.497 0.000 0.780 71 Y N -1.225 118.993 120.300 -0.136 0.000 2.462 71 Y HA 0.226 4.775 4.550 -0.001 0.000 0.261 71 Y C 1.470 177.317 175.900 -0.089 0.000 1.146 71 Y CA -0.469 57.568 58.100 -0.105 0.000 1.283 71 Y CB -0.225 38.179 38.460 -0.092 0.000 1.090 71 Y HN -0.039 nan 8.280 nan 0.000 0.526 72 I N -3.406 117.164 120.570 0.001 0.000 3.206 72 I HA 0.608 4.777 4.170 -0.001 0.000 0.313 72 I C -1.208 174.907 176.117 -0.003 0.000 1.103 72 I CA -1.308 59.991 61.300 -0.003 0.000 0.985 72 I CB 2.341 40.270 38.000 -0.118 0.000 1.240 72 I HN -0.311 nan 8.210 nan 0.000 0.464 73 D N 1.968 122.415 120.400 0.079 0.000 2.462 73 D HA 0.245 4.884 4.640 -0.001 0.000 0.245 73 D C -0.745 175.668 176.300 0.189 0.000 1.122 73 D CA -0.364 53.692 54.000 0.094 0.000 0.864 73 D CB 1.338 42.189 40.800 0.085 0.000 1.098 73 D HN 0.700 nan 8.370 nan 0.000 0.541 74 D N 1.352 121.862 120.400 0.184 0.000 2.440 74 D HA 0.031 4.670 4.640 -0.001 0.000 0.216 74 D C 0.646 177.049 176.300 0.171 0.000 1.150 74 D CA -0.206 53.961 54.000 0.277 0.000 0.832 74 D CB -0.249 40.780 40.800 0.381 0.000 0.992 74 D HN 0.317 nan 8.370 nan 0.000 0.502 78 T N -3.197 111.333 114.554 -0.041 0.000 2.748 78 T HA 0.096 4.446 4.350 -0.001 0.000 0.304 78 T C 0.735 175.407 174.700 -0.047 0.000 1.041 78 T CA -0.342 61.739 62.100 -0.032 0.000 1.033 78 T CB 0.977 69.825 68.868 -0.034 0.000 0.995 78 T HN 0.521 nan 8.240 nan 0.000 0.536 79 D N 0.247 120.632 120.400 -0.025 0.000 2.178 79 D HA -0.067 4.572 4.640 -0.001 0.000 0.201 79 D C 2.156 178.424 176.300 -0.054 0.000 0.980 79 D CA 0.642 54.629 54.000 -0.022 0.000 0.842 79 D CB -0.323 40.481 40.800 0.006 0.000 0.948 79 D HN 0.391 nan 8.370 nan 0.000 0.472 80 V N 0.782 120.661 119.914 -0.059 0.000 2.453 80 V HA -0.207 3.913 4.120 -0.001 0.000 0.247 80 V C 2.399 178.419 176.094 -0.124 0.000 1.048 80 V CA 1.358 63.614 62.300 -0.073 0.000 1.049 80 V CB -0.438 31.352 31.823 -0.054 0.000 0.672 80 V HN 0.182 nan 8.190 nan 0.000 0.457 81 Q N -0.277 119.437 119.800 -0.143 0.000 2.119 81 Q HA -0.164 4.175 4.340 -0.001 0.000 0.201 81 Q C 2.485 178.275 176.000 -0.350 0.000 0.972 81 Q CA 1.336 57.014 55.803 -0.207 0.000 0.847 81 Q CB -0.207 28.423 28.738 -0.181 0.000 0.903 81 Q HN 0.585 nan 8.270 nan 0.000 0.433 82 R N 0.676 120.953 120.500 -0.371 0.000 2.081 82 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 82 R C 2.226 178.083 176.300 -0.738 0.000 1.131 82 R CA 1.375 57.047 56.100 -0.713 0.000 0.960 82 R CB -0.218 29.817 30.300 -0.442 0.000 0.856 82 R HN 0.361 nan 8.270 nan 0.000 0.436 83 E N 0.321 120.346 120.200 -0.291 0.000 2.085 83 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 83 E C 1.382 177.878 176.600 -0.174 0.000 0.994 83 E CA 1.697 58.025 56.400 -0.120 0.000 0.801 83 E CB 0.104 29.774 29.700 -0.051 0.000 0.743 83 E HN 0.204 nan 8.360 nan 0.000 0.453 84 T N 1.044 115.458 114.554 -0.232 0.000 2.746 84 T HA -0.117 4.232 4.350 -0.001 0.000 0.267 84 T C 1.880 176.401 174.700 -0.299 0.000 1.039 84 T CA 1.380 63.358 62.100 -0.204 0.000 1.142 84 T CB -0.139 68.623 68.868 -0.177 0.000 0.866 84 T HN 0.193 nan 8.240 nan 0.000 0.444 85 I N 0.184 120.404 120.570 -0.584 0.000 2.193 85 I HA -0.086 4.083 4.170 -0.001 0.000 0.240 85 I C 1.979 177.652 176.117 -0.741 0.000 1.084 85 I CA 1.184 61.889 61.300 -0.992 0.000 1.365 85 I CB -0.368 36.734 38.000 -1.496 0.000 1.064 85 I HN 0.140 nan 8.210 nan 0.000 0.410 86 F N 1.401 121.070 119.950 -0.468 0.000 2.269 86 F HA -0.191 4.336 4.527 -0.001 0.000 0.301 86 F C 2.930 178.667 175.800 -0.104 0.000 1.082 86 F CA 1.112 58.965 58.000 -0.245 0.000 1.360 86 F CB -1.658 37.253 39.000 -0.149 0.000 1.041 86 F HN 0.169 nan 8.300 nan 0.000 0.512 87 S N 0.370 116.102 115.700 0.054 0.000 2.493 87 S HA -0.161 4.308 4.470 -0.001 0.000 0.243 87 S C 1.670 176.312 174.600 0.071 0.000 0.991 87 S CA 0.744 58.977 58.200 0.056 0.000 0.957 87 S CB -0.524 62.683 63.200 0.012 0.000 0.756 87 S HN 0.482 nan 8.310 nan 0.000 0.521 88 R N -0.914 119.614 120.500 0.047 0.000 2.362 88 R HA 0.247 4.587 4.340 -0.001 0.000 0.227 88 R C -0.784 175.666 176.300 0.250 0.000 0.905 88 R CA -0.183 55.977 56.100 0.099 0.000 1.067 88 R CB 0.254 30.609 30.300 0.092 0.000 1.078 88 R HN 0.394 nan 8.270 nan 0.000 0.516 89 W N 1.741 123.144 121.300 0.172 0.000 2.761 89 W HA 0.421 5.081 4.660 -0.000 0.000 0.340 89 W C -2.292 174.272 176.519 0.075 0.000 1.072 89 W CA -3.325 54.105 57.345 0.141 0.000 1.215 89 W CB 0.272 29.824 29.460 0.155 0.000 1.420 89 W HN -0.213 nan 8.180 nan 0.000 0.519 90 P HA 0.590 nan 4.420 nan 0.000 0.272 90 P C -0.044 177.427 177.300 0.285 0.000 1.230 90 P CA 0.294 63.522 63.100 0.214 0.000 0.788 90 P CB 0.947 32.695 31.700 0.080 0.000 0.949 91 G N 1.027 110.004 108.800 0.295 0.000 2.313 91 G HA2 0.205 4.164 3.960 -0.001 0.000 0.296 91 G HA3 0.205 4.164 3.960 -0.001 0.000 0.296 91 G C -2.835 172.224 174.900 0.265 0.000 1.356 91 G CA -0.704 44.560 45.100 0.273 0.000 0.833 91 G HN 0.276 nan 8.290 nan 0.000 0.552 92 P HA 0.178 nan 4.420 nan 0.000 0.252 92 P C 0.178 177.562 177.300 0.139 0.000 1.265 92 P CA 0.245 63.429 63.100 0.140 0.000 0.775 92 P CB 0.182 31.937 31.700 0.091 0.000 1.128 93 V N 0.153 120.197 119.914 0.217 0.000 2.427 93 V HA 0.289 4.408 4.120 -0.001 0.000 0.286 93 V C 0.561 176.799 176.094 0.240 0.000 1.034 93 V CA -0.137 62.221 62.300 0.097 0.000 0.893 93 V CB 1.512 33.306 31.823 -0.049 0.000 0.982 93 V HN -0.054 nan 8.190 nan 0.000 0.452 94 T N 5.265 119.844 114.554 0.041 0.000 2.824 94 T HA 0.670 5.019 4.350 -0.001 0.000 0.280 94 T C -0.751 173.919 174.700 -0.049 0.000 0.995 94 T CA -0.020 62.185 62.100 0.175 0.000 1.009 94 T CB 0.697 69.629 68.868 0.108 0.000 0.955 94 T HN 0.337 nan 8.240 nan 0.000 0.452 95 F N 1.416 121.546 119.950 0.299 0.000 2.495 95 F HA 0.522 5.049 4.527 -0.001 0.000 0.327 95 F C -0.026 175.836 175.800 0.103 0.000 1.103 95 F CA -1.008 57.054 58.000 0.104 0.000 0.949 95 F CB 1.611 40.631 39.000 0.033 0.000 1.142 95 F HN 0.179 nan 8.300 nan 0.000 0.457 96 V N 4.647 124.555 119.914 -0.010 0.000 2.406 96 V HA 0.299 4.418 4.120 -0.001 0.000 0.272 96 V C -0.457 175.574 176.094 -0.105 0.000 1.043 96 V CA -0.516 61.681 62.300 -0.171 0.000 0.915 96 V CB 0.571 31.898 31.823 -0.827 0.000 0.988 96 V HN 0.506 nan 8.190 nan 0.000 0.466 97 F N 6.161 126.111 119.950 0.001 0.000 2.538 97 F HA 0.585 5.112 4.527 -0.001 0.000 0.325 97 F C -1.919 173.897 175.800 0.026 0.000 1.066 97 F CA -2.484 55.543 58.000 0.046 0.000 0.946 97 F CB 2.245 41.317 39.000 0.120 0.000 1.199 97 F HN 0.316 nan 8.300 nan 0.000 0.473 98 P HA 0.233 nan 4.420 nan 0.000 0.270 98 P C -1.388 176.013 177.300 0.167 0.000 1.223 98 P CA -0.184 63.009 63.100 0.156 0.000 0.785 98 P CB 0.903 32.678 31.700 0.125 0.000 0.923 99 A N 2.656 125.548 122.820 0.119 0.000 2.371 99 A HA 0.697 5.016 4.320 -0.001 0.000 0.311 99 A C -2.544 175.074 177.584 0.056 0.000 1.068 99 A CA -1.838 50.254 52.037 0.091 0.000 0.744 99 A CB 0.864 19.917 19.000 0.089 0.000 1.239 99 A HN 0.369 nan 8.150 nan 0.000 0.435 100 P HA 0.187 nan 4.420 nan 0.000 0.270 100 P C 0.752 178.048 177.300 -0.005 0.000 1.223 100 P CA 0.313 63.418 63.100 0.007 0.000 0.785 100 P CB 0.965 32.655 31.700 -0.016 0.000 0.923 101 A N 1.875 124.690 122.820 -0.008 0.000 2.172 101 A HA -0.106 4.214 4.320 -0.001 0.000 0.216 101 A C 1.808 179.365 177.584 -0.044 0.000 1.154 101 A CA 1.823 53.849 52.037 -0.018 0.000 0.701 101 A CB -1.565 17.429 19.000 -0.009 0.000 0.789 101 A HN 0.691 nan 8.150 nan 0.000 0.465 102 T N -3.297 111.225 114.554 -0.052 0.000 3.055 102 T HA 0.030 4.380 4.350 -0.001 0.000 0.265 102 T C 0.874 175.507 174.700 -0.111 0.000 1.111 102 T CA 0.947 63.001 62.100 -0.076 0.000 1.118 102 T CB -0.625 68.197 68.868 -0.077 0.000 0.909 102 T HN 0.224 nan 8.240 nan 0.000 0.501 103 T N 4.490 118.986 114.554 -0.096 0.000 2.888 103 T HA 0.285 4.635 4.350 -0.001 0.000 0.301 103 T C -2.458 172.112 174.700 -0.218 0.000 1.001 103 T CA -0.850 61.189 62.100 -0.102 0.000 1.147 103 T CB 0.748 69.609 68.868 -0.013 0.000 0.931 103 T HN 0.177 nan 8.240 nan 0.000 0.541 104 P HA 0.058 nan 4.420 nan 0.000 0.264 104 P C 0.649 177.566 177.300 -0.638 0.000 1.183 104 P CA -0.307 62.269 63.100 -0.874 0.000 0.763 104 P CB 0.530 31.105 31.700 -1.875 0.000 0.807 105 R N 2.518 122.754 120.500 -0.440 0.000 2.280 105 R HA -0.073 4.267 4.340 -0.001 0.000 0.207 105 R C 1.472 177.758 176.300 -0.024 0.000 1.043 105 R CA 0.864 56.876 56.100 -0.148 0.000 1.006 105 R CB -1.156 29.125 30.300 -0.033 0.000 0.885 105 R HN 0.714 nan 8.270 nan 0.000 0.467 106 W N -0.763 120.577 121.300 0.065 0.000 2.937 106 W HA 0.220 4.880 4.660 -0.000 0.000 0.245 106 W C 0.963 177.526 176.519 0.073 0.000 1.306 106 W CA -0.127 57.256 57.345 0.063 0.000 1.470 106 W CB -0.497 28.997 29.460 0.056 0.000 1.132 106 W HN -0.098 nan 8.180 nan 0.000 0.675 107 L N 0.720 121.911 121.223 -0.053 0.000 2.362 107 L HA 0.021 4.361 4.340 -0.001 0.000 0.204 107 L C 2.777 179.684 176.870 0.061 0.000 1.060 107 L CA 1.500 56.356 54.840 0.026 0.000 0.827 107 L CB -0.935 41.081 42.059 -0.072 0.000 1.027 107 L HN 0.112 nan 8.230 nan 0.000 0.474 108 T N -2.519 112.057 114.554 0.036 0.000 2.985 108 T HA 0.240 4.590 4.350 -0.001 0.000 0.266 108 T C 1.238 176.073 174.700 0.225 0.000 1.076 108 T CA 0.568 62.741 62.100 0.121 0.000 1.135 108 T CB -0.077 68.846 68.868 0.092 0.000 0.890 108 T HN 0.474 nan 8.240 nan 0.000 0.480 109 G N 2.795 111.685 108.800 0.151 0.000 2.553 109 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.242 109 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.242 109 G C 0.400 175.297 174.900 -0.004 0.000 1.277 109 G CA 0.015 45.196 45.100 0.134 0.000 0.910 109 G HN 0.854 nan 8.290 nan 0.000 0.576 110 R N -0.096 120.245 120.500 -0.264 0.000 2.346 110 R HA 0.422 4.762 4.340 -0.001 0.000 0.225 110 R C 0.054 176.036 176.300 -0.529 0.000 0.987 110 R CA 0.285 56.135 56.100 -0.416 0.000 1.106 110 R CB -0.366 29.629 30.300 -0.508 0.000 1.090 110 R HN 0.261 nan 8.270 nan 0.000 0.502 111 F N -0.144 119.842 119.950 0.060 0.000 2.541 111 F HA 0.314 4.840 4.527 -0.001 0.000 0.331 111 F C 0.543 176.374 175.800 0.052 0.000 1.057 111 F CA -1.403 56.639 58.000 0.069 0.000 0.975 111 F CB 1.260 40.317 39.000 0.095 0.000 1.246 111 F HN -0.154 nan 8.300 nan 0.000 0.484 112 D N 0.654 121.215 120.400 0.268 0.000 2.722 112 D HA 0.187 4.826 4.640 -0.001 0.000 0.239 112 D C -0.491 175.901 176.300 0.154 0.000 1.249 112 D CA 0.213 54.309 54.000 0.159 0.000 0.830 112 D CB 0.145 41.017 40.800 0.120 0.000 1.025 112 D HN 0.482 nan 8.370 nan 0.000 0.486 113 S N -0.821 114.983 115.700 0.173 0.000 2.671 113 S HA 0.770 5.240 4.470 -0.001 0.000 0.277 113 S C -1.184 173.467 174.600 0.084 0.000 1.165 113 S CA -0.963 57.300 58.200 0.105 0.000 0.822 113 S CB 2.443 65.660 63.200 0.028 0.000 1.150 113 S HN 0.014 nan 8.310 nan 0.000 0.479 114 L N 0.598 121.861 121.223 0.067 0.000 2.513 114 L HA 0.822 5.161 4.340 -0.001 0.000 0.261 114 L C -0.719 176.195 176.870 0.074 0.000 0.945 114 L CA -0.362 54.517 54.840 0.065 0.000 0.848 114 L CB 1.785 43.900 42.059 0.092 0.000 1.334 114 L HN 1.211 nan 8.230 nan 0.000 0.407 115 A N 4.226 127.061 122.820 0.026 0.000 2.328 115 A HA 0.747 5.066 4.320 -0.001 0.000 0.284 115 A C -0.595 177.072 177.584 0.139 0.000 1.160 115 A CA 0.137 52.209 52.037 0.058 0.000 0.818 115 A CB 0.548 19.539 19.000 -0.016 0.000 1.087 115 A HN 1.346 nan 8.150 nan 0.000 0.504 116 V N 0.281 120.362 119.914 0.279 0.000 3.159 116 V HA 0.928 5.048 4.120 -0.001 0.000 0.308 116 V C -0.611 175.709 176.094 0.375 0.000 1.190 116 V CA -1.054 61.393 62.300 0.245 0.000 1.037 116 V CB 1.980 33.917 31.823 0.190 0.000 1.060 116 V HN 1.091 nan 8.190 nan 0.000 0.437 117 R N 0.956 121.530 120.500 0.124 0.000 2.594 117 R HA 0.685 5.025 4.340 -0.001 0.000 0.265 117 R C -2.269 173.786 176.300 -0.409 0.000 1.070 117 R CA -0.515 55.601 56.100 0.027 0.000 0.909 117 R CB 2.569 32.972 30.300 0.171 0.000 1.243 117 R HN 0.766 nan 8.270 nan 0.000 0.455 118 V N 3.226 122.535 119.914 -1.009 0.000 2.318 118 V HA 0.207 4.326 4.120 -0.001 0.000 0.271 118 V C 0.692 176.575 176.094 -0.351 0.000 1.030 118 V CA -0.295 61.563 62.300 -0.736 0.000 0.844 118 V CB 1.166 32.431 31.823 -0.930 0.000 1.015 118 V HN 0.749 nan 8.190 nan 0.000 0.460 119 T N 2.383 116.844 114.554 -0.155 0.000 2.882 119 T HA 0.209 4.558 4.350 -0.001 0.000 0.287 119 T C 0.740 175.443 174.700 0.005 0.000 1.014 119 T CA -0.239 61.847 62.100 -0.023 0.000 1.049 119 T CB 0.940 69.818 68.868 0.016 0.000 1.001 119 T HN 0.900 nan 8.240 nan 0.000 0.525 120 D N 0.482 120.918 120.400 0.060 0.000 2.431 120 D HA 0.057 4.697 4.640 -0.001 0.000 0.213 120 D C 0.247 176.579 176.300 0.053 0.000 1.130 120 D CA -0.251 53.779 54.000 0.050 0.000 0.834 120 D CB -0.608 40.232 40.800 0.066 0.000 0.985 120 D HN 0.567 nan 8.370 nan 0.000 0.504 121 H N 1.386 120.451 119.070 -0.009 0.000 2.955 121 H HA 0.179 4.735 4.556 -0.001 0.000 0.290 121 H C -1.581 173.729 175.328 -0.030 0.000 1.047 121 H CA -1.160 54.878 56.048 -0.016 0.000 1.484 121 H CB 1.234 30.986 29.762 -0.017 0.000 1.501 121 H HN -0.200 nan 8.280 nan 0.000 0.521 122 P HA -0.278 nan 4.420 nan 0.000 0.215 122 P C 1.884 179.086 177.300 -0.164 0.000 1.163 122 P CA 0.931 63.900 63.100 -0.219 0.000 0.894 122 P CB 0.221 31.782 31.700 -0.233 0.000 0.791 123 L N -0.182 120.915 121.223 -0.211 0.000 1.994 123 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 123 L C 2.063 178.928 176.870 -0.008 0.000 1.071 123 L CA 2.227 57.038 54.840 -0.048 0.000 0.745 123 L CB -1.264 40.818 42.059 0.039 0.000 0.892 123 L HN -0.103 nan 8.230 nan 0.000 0.431 124 V N -0.312 119.656 119.914 0.090 0.000 2.407 124 V HA -0.253 3.867 4.120 -0.001 0.000 0.248 124 V C 2.799 178.855 176.094 -0.063 0.000 1.055 124 V CA 1.438 63.711 62.300 -0.045 0.000 1.049 124 V CB -0.477 31.343 31.823 -0.005 0.000 0.662 124 V HN 0.304 nan 8.190 nan 0.000 0.455 125 V N 0.356 120.251 119.914 -0.032 0.000 2.287 125 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 125 V C 2.719 178.783 176.094 -0.050 0.000 1.053 125 V CA 2.232 64.505 62.300 -0.045 0.000 1.027 125 V CB -1.117 30.681 31.823 -0.042 0.000 0.646 125 V HN 0.574 nan 8.190 nan 0.000 0.447 126 A N -0.344 122.445 122.820 -0.052 0.000 1.902 126 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 126 A C 2.151 179.709 177.584 -0.044 0.000 1.181 126 A CA 2.069 54.079 52.037 -0.045 0.000 0.623 126 A CB -0.577 18.396 19.000 -0.045 0.000 0.818 126 A HN 0.465 nan 8.150 nan 0.000 0.443 127 L N -0.133 121.048 121.223 -0.069 0.000 2.017 127 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 127 L C 2.428 179.278 176.870 -0.034 0.000 1.073 127 L CA 2.322 57.110 54.840 -0.088 0.000 0.745 127 L CB -1.058 40.887 42.059 -0.189 0.000 0.894 127 L HN 0.440 nan 8.230 nan 0.000 0.432 128 C N -0.456 118.820 119.300 -0.039 0.000 2.425 128 C HA -0.140 4.319 4.460 -0.001 0.000 0.277 128 C C 2.702 177.708 174.990 0.026 0.000 1.280 128 C CA 0.856 59.888 59.018 0.023 0.000 1.744 128 C CB -0.936 26.789 27.740 -0.025 0.000 1.989 128 C HN 0.629 nan 8.230 nan 0.000 0.491 129 Q N 0.686 120.482 119.800 -0.007 0.000 2.084 129 Q HA -0.152 4.188 4.340 -0.001 0.000 0.202 129 Q C 2.502 178.505 176.000 0.004 0.000 0.978 129 Q CA 1.851 57.646 55.803 -0.013 0.000 0.844 129 Q CB -0.319 28.405 28.738 -0.023 0.000 0.898 129 Q HN 0.757 nan 8.270 nan 0.000 0.426 130 A N 0.040 122.872 122.820 0.020 0.000 1.929 130 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 130 A C 1.860 179.500 177.584 0.092 0.000 1.176 130 A CA 1.008 53.067 52.037 0.036 0.000 0.628 130 A CB -0.667 18.347 19.000 0.023 0.000 0.816 130 A HN 0.457 nan 8.150 nan 0.000 0.444 131 Y N 0.334 120.603 120.300 -0.051 0.000 2.352 131 Y HA 0.153 4.702 4.550 -0.001 0.000 0.292 131 Y C 1.775 177.656 175.900 -0.031 0.000 1.136 131 Y CA 0.909 58.983 58.100 -0.044 0.000 1.227 131 Y CB -0.456 37.969 38.460 -0.058 0.000 0.991 131 Y HN 0.527 nan 8.280 nan 0.000 0.545 132 G N 0.418 109.178 108.800 -0.065 0.000 2.141 132 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.242 132 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.242 132 G C 0.038 174.816 174.900 -0.204 0.000 0.982 132 G CA 0.429 45.440 45.100 -0.147 0.000 0.662 132 G HN 0.634 nan 8.290 nan 0.000 0.527 133 K N -1.564 118.707 120.400 -0.213 0.000 2.658 133 K HA 0.645 4.964 4.320 -0.001 0.000 0.293 133 K C -3.388 173.201 176.600 -0.018 0.000 1.026 133 K CA -1.682 54.522 56.287 -0.139 0.000 0.871 133 K CB 1.634 34.007 32.500 -0.211 0.000 1.524 133 K HN 0.008 nan 8.250 nan 0.000 0.400 134 P HA 0.245 nan 4.420 nan 0.000 0.275 134 P C -0.726 176.595 177.300 0.034 0.000 1.266 134 P CA -0.516 62.563 63.100 -0.035 0.000 0.793 134 P CB 0.708 32.320 31.700 -0.147 0.000 1.074 135 L N -0.174 121.051 121.223 0.003 0.000 2.362 135 L HA 0.370 4.710 4.340 -0.001 0.000 0.271 135 L C 0.075 176.955 176.870 0.018 0.000 1.002 135 L CA -1.435 53.426 54.840 0.035 0.000 0.818 135 L CB 2.276 44.322 42.059 -0.021 0.000 1.298 135 L HN 0.058 nan 8.230 nan 0.000 0.420 136 V N 1.744 121.688 119.914 0.049 0.000 2.655 136 V HA 0.179 4.298 4.120 -0.001 0.000 0.300 136 V C 0.301 176.456 176.094 0.102 0.000 1.044 136 V CA 0.431 62.767 62.300 0.060 0.000 1.095 136 V CB 1.393 33.271 31.823 0.091 0.000 0.952 136 V HN 0.767 nan 8.190 nan 0.000 0.485 137 S N 2.997 118.755 115.700 0.097 0.000 2.575 137 S HA 0.685 5.154 4.470 -0.001 0.000 0.278 137 S C -0.630 174.016 174.600 0.077 0.000 1.139 137 S CA -0.312 57.965 58.200 0.130 0.000 0.954 137 S CB 1.806 65.108 63.200 0.171 0.000 1.054 137 S HN 0.976 nan 8.310 nan 0.000 0.483 138 T N 1.512 116.093 114.554 0.045 0.000 2.812 138 T HA 0.653 5.002 4.350 -0.001 0.000 0.294 138 T C -0.614 174.081 174.700 -0.008 0.000 1.159 138 T CA -0.343 61.775 62.100 0.031 0.000 1.008 138 T CB 1.296 70.194 68.868 0.049 0.000 1.289 138 T HN 0.857 nan 8.240 nan 0.000 0.514 139 S N 1.346 117.051 115.700 0.009 0.000 2.564 139 S HA 0.540 5.009 4.470 -0.001 0.000 0.278 139 S C 0.493 175.106 174.600 0.021 0.000 1.333 139 S CA -0.360 57.841 58.200 0.002 0.000 1.048 139 S CB 0.708 63.922 63.200 0.023 0.000 0.900 139 S HN 1.058 nan 8.310 nan 0.000 0.505 140 A N 3.631 126.457 122.820 0.009 0.000 2.906 140 A HA 0.357 4.677 4.320 -0.001 0.000 0.289 140 A C 0.477 178.217 177.584 0.261 0.000 1.675 140 A CA -0.778 51.288 52.037 0.050 0.000 1.372 140 A CB -1.231 17.728 19.000 -0.067 0.000 1.091 140 A HN 0.902 nan 8.150 nan 0.000 0.579 141 N N 1.804 120.678 118.700 0.290 0.000 2.452 141 N HA 0.279 5.018 4.740 -0.001 0.000 0.277 141 N C -1.515 174.011 175.510 0.025 0.000 1.078 141 N CA -0.756 52.374 53.050 0.132 0.000 0.947 141 N CB 0.738 39.255 38.487 0.050 0.000 1.655 141 N HN 0.059 nan 8.380 nan 0.000 0.490 142 L N 0.919 122.018 121.223 -0.206 0.000 2.464 142 L HA 0.230 4.569 4.340 -0.001 0.000 0.264 142 L C 1.371 178.180 176.870 -0.102 0.000 1.199 142 L CA 0.186 54.897 54.840 -0.215 0.000 0.818 142 L CB 0.511 42.355 42.059 -0.358 0.000 1.102 142 L HN 0.808 nan 8.230 nan 0.000 0.473 143 S N 0.928 116.587 115.700 -0.068 0.000 2.575 143 S HA 0.292 4.762 4.470 -0.001 0.000 0.295 143 S C 1.128 175.699 174.600 -0.047 0.000 1.267 143 S CA 0.607 58.784 58.200 -0.038 0.000 1.074 143 S CB -0.456 62.729 63.200 -0.025 0.000 0.829 143 S HN 1.090 nan 8.310 nan 0.000 0.497 144 G N 3.404 112.185 108.800 -0.032 0.000 2.162 144 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.260 144 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.260 144 G C -0.062 174.812 174.900 -0.042 0.000 0.976 144 G CA 0.488 45.569 45.100 -0.032 0.000 0.655 144 G HN 0.690 nan 8.290 nan 0.000 0.533 145 L N 1.143 122.333 121.223 -0.054 0.000 2.319 145 L HA 0.593 4.933 4.340 -0.001 0.000 0.267 145 L C -1.666 175.181 176.870 -0.039 0.000 1.011 145 L CA -2.457 52.345 54.840 -0.062 0.000 0.818 145 L CB 1.944 43.938 42.059 -0.109 0.000 1.316 145 L HN -0.071 nan 8.230 nan 0.000 0.432 146 P HA 0.201 nan 4.420 nan 0.000 0.274 146 P C -2.729 174.571 177.300 -0.000 0.000 1.237 146 P CA -1.385 61.707 63.100 -0.012 0.000 0.793 146 P CB 0.073 31.765 31.700 -0.013 0.000 0.977 147 P HA 0.092 nan 4.420 nan 0.000 0.275 147 P C -0.456 176.872 177.300 0.046 0.000 1.228 147 P CA -0.120 63.006 63.100 0.043 0.000 0.786 147 P CB 0.520 32.246 31.700 0.044 0.000 0.927 148 C N 3.489 122.830 119.300 0.068 0.000 2.435 148 C HA 0.302 4.762 4.460 -0.001 0.000 0.375 148 C C 1.970 177.006 174.990 0.076 0.000 1.281 148 C CA -0.282 58.752 59.018 0.027 0.000 1.963 148 C CB -0.423 27.311 27.740 -0.011 0.000 2.490 148 C HN 0.620 nan 8.230 nan 0.000 0.557 149 R N 0.565 121.096 120.500 0.052 0.000 2.335 149 R HA 0.143 4.482 4.340 -0.001 0.000 0.210 149 R C 0.641 177.058 176.300 0.195 0.000 0.892 149 R CA 0.336 56.536 56.100 0.167 0.000 1.048 149 R CB 0.279 30.639 30.300 0.100 0.000 1.067 149 R HN 0.892 nan 8.270 nan 0.000 0.524 150 T N -4.422 110.057 114.554 -0.125 0.000 2.865 150 T HA 0.243 4.593 4.350 -0.001 0.000 0.294 150 T C 1.055 175.325 174.700 -0.717 0.000 1.119 150 T CA -0.869 61.096 62.100 -0.226 0.000 1.007 150 T CB 1.762 70.592 68.868 -0.063 0.000 1.225 150 T HN -0.256 nan 8.240 nan 0.000 0.515 151 V N 1.056 120.648 119.914 -0.537 0.000 2.332 151 V HA -0.154 3.965 4.120 -0.001 0.000 0.248 151 V C 2.310 178.245 176.094 -0.264 0.000 1.055 151 V CA 2.389 64.426 62.300 -0.438 0.000 1.038 151 V CB -0.929 30.834 31.823 -0.100 0.000 0.651 151 V HN 0.921 nan 8.190 nan 0.000 0.450 152 D N -0.360 119.943 120.400 -0.163 0.000 2.144 152 D HA -0.149 4.491 4.640 -0.001 0.000 0.199 152 D C 2.265 178.504 176.300 -0.102 0.000 0.984 152 D CA 1.209 55.152 54.000 -0.096 0.000 0.834 152 D CB -0.148 40.618 40.800 -0.056 0.000 0.955 152 D HN 0.554 nan 8.370 nan 0.000 0.465 153 E N -0.066 120.049 120.200 -0.141 0.000 2.107 153 E HA -0.088 4.262 4.350 -0.001 0.000 0.191 153 E C 2.199 178.745 176.600 -0.091 0.000 0.982 153 E CA 0.409 56.745 56.400 -0.105 0.000 0.809 153 E CB 0.135 29.777 29.700 -0.097 0.000 0.756 153 E HN 0.093 nan 8.360 nan 0.000 0.459 154 V N 1.348 121.157 119.914 -0.175 0.000 2.332 154 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 154 V C 2.264 178.395 176.094 0.061 0.000 1.055 154 V CA 1.845 64.108 62.300 -0.062 0.000 1.038 154 V CB -0.436 31.229 31.823 -0.263 0.000 0.651 154 V HN 0.193 nan 8.190 nan 0.000 0.450 155 R N -0.104 120.395 120.500 -0.002 0.000 2.081 155 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 155 R C 2.439 178.753 176.300 0.022 0.000 1.131 155 R CA 1.436 57.562 56.100 0.043 0.000 0.960 155 R CB -0.612 29.701 30.300 0.021 0.000 0.856 155 R HN 0.544 nan 8.270 nan 0.000 0.436 156 A N 0.657 123.468 122.820 -0.015 0.000 1.908 156 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 156 A C 2.031 179.570 177.584 -0.074 0.000 1.181 156 A CA 1.386 53.400 52.037 -0.038 0.000 0.627 156 A CB -0.356 18.616 19.000 -0.047 0.000 0.818 156 A HN 0.340 nan 8.150 nan 0.000 0.445 157 Q N -2.276 117.465 119.800 -0.098 0.000 2.165 157 Q HA 0.043 4.383 4.340 -0.001 0.000 0.197 157 Q C 1.123 176.852 176.000 -0.452 0.000 0.952 157 Q CA 1.046 56.676 55.803 -0.287 0.000 0.848 157 Q CB 0.074 28.585 28.738 -0.379 0.000 0.931 157 Q HN 0.713 nan 8.270 nan 0.000 0.470 158 F N -0.789 119.005 119.950 -0.260 0.000 2.721 158 F HA 0.351 4.878 4.527 -0.001 0.000 0.301 158 F C 0.730 176.452 175.800 -0.131 0.000 1.096 158 F CA 0.506 58.279 58.000 -0.378 0.000 1.308 158 F CB 1.275 39.655 39.000 -1.033 0.000 1.086 158 F HN 0.027 nan 8.300 nan 0.000 0.587 159 G N -0.012 108.848 108.800 0.101 0.000 2.697 159 G HA2 0.207 4.167 3.960 -0.001 0.000 0.684 159 G HA3 0.207 4.167 3.960 -0.001 0.000 0.684 159 G C 0.467 175.452 174.900 0.140 0.000 1.274 159 G CA -0.678 44.494 45.100 0.120 0.000 0.806 159 G HN 0.276 nan 8.290 nan 0.000 0.644 160 A N 0.534 123.406 122.820 0.086 0.000 2.019 160 A HA 0.357 4.677 4.320 -0.001 0.000 0.219 160 A C 2.488 180.123 177.584 0.085 0.000 1.164 160 A CA 2.679 54.758 52.037 0.070 0.000 0.644 160 A CB -0.253 18.771 19.000 0.040 0.000 0.805 160 A HN 2.412 nan 8.150 nan 0.000 0.449 161 A N -1.923 120.957 122.820 0.101 0.000 2.387 161 A HA 0.466 4.785 4.320 -0.001 0.000 0.234 161 A C 0.350 177.991 177.584 0.095 0.000 1.253 161 A CA -0.607 51.476 52.037 0.077 0.000 0.894 161 A CB -0.441 18.588 19.000 0.049 0.000 0.963 161 A HN 0.383 nan 8.150 nan 0.000 0.508 162 F N 2.818 122.782 119.950 0.024 0.000 2.578 162 F HA 0.289 4.815 4.527 -0.001 0.000 0.376 162 F C -1.791 174.002 175.800 -0.012 0.000 1.085 162 F CA -2.204 55.807 58.000 0.018 0.000 1.260 162 F CB 0.680 39.710 39.000 0.050 0.000 1.095 162 F HN 0.082 nan 8.300 nan 0.000 0.573 163 P HA 0.082 nan 4.420 nan 0.000 0.265 163 P C -1.019 176.183 177.300 -0.162 0.000 1.222 163 P CA 0.182 63.089 63.100 -0.321 0.000 0.767 163 P CB 1.299 32.777 31.700 -0.370 0.000 0.801 164 V N 5.357 125.276 119.914 0.008 0.000 2.686 164 V HA 0.245 4.365 4.120 -0.001 0.000 0.306 164 V C -0.609 175.566 176.094 0.136 0.000 1.065 164 V CA -0.914 61.456 62.300 0.115 0.000 0.894 164 V CB 2.568 34.476 31.823 0.141 0.000 1.004 164 V HN 0.188 nan 8.190 nan 0.000 0.424 165 V N 9.792 129.823 119.914 0.195 0.000 2.455 165 V HA 0.377 4.497 4.120 -0.001 0.000 0.273 165 V C -1.732 174.505 176.094 0.239 0.000 1.045 165 V CA -1.032 61.370 62.300 0.170 0.000 0.976 165 V CB 1.060 32.978 31.823 0.158 0.000 0.993 165 V HN 0.858 nan 8.190 nan 0.000 0.475 166 P HA 0.579 nan 4.420 nan 0.000 0.274 166 P C 0.104 177.505 177.300 0.168 0.000 1.256 166 P CA 0.244 63.468 63.100 0.207 0.000 0.795 166 P CB 1.438 33.215 31.700 0.128 0.000 1.038 167 G N -0.558 108.352 108.800 0.182 0.000 2.369 167 G HA2 0.169 4.128 3.960 -0.001 0.000 0.307 167 G HA3 0.169 4.128 3.960 -0.001 0.000 0.307 167 G C -1.826 173.151 174.900 0.129 0.000 1.327 167 G CA -0.642 44.525 45.100 0.111 0.000 0.963 167 G HN 0.535 nan 8.290 nan 0.000 0.590 168 E N -0.006 120.245 120.200 0.085 0.000 2.202 168 E HA 0.692 5.042 4.350 -0.001 0.000 0.272 168 E C 0.757 177.398 176.600 0.069 0.000 0.951 168 E CA 0.093 56.550 56.400 0.095 0.000 0.813 168 E CB 1.299 31.049 29.700 0.082 0.000 1.151 168 E HN 0.825 nan 8.360 nan 0.000 0.398 169 T N 0.022 114.605 114.554 0.049 0.000 2.919 169 T HA 0.243 4.593 4.350 -0.001 0.000 0.302 169 T C 1.458 176.231 174.700 0.122 0.000 1.031 169 T CA -0.218 61.887 62.100 0.008 0.000 1.127 169 T CB 1.335 70.205 68.868 0.004 0.000 0.952 169 T HN 0.539 nan 8.240 nan 0.000 0.540 170 G N 1.483 110.415 108.800 0.219 0.000 2.606 170 G HA2 0.084 4.043 3.960 -0.001 0.000 0.221 170 G HA3 0.084 4.043 3.960 -0.001 0.000 0.221 170 G C 1.164 176.126 174.900 0.103 0.000 1.152 170 G CA 0.779 46.011 45.100 0.219 0.000 0.765 170 G HN 1.880 nan 8.290 nan 0.000 0.595 171 G N -0.997 107.848 108.800 0.074 0.000 2.796 171 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.198 171 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.198 171 G C 0.569 175.497 174.900 0.046 0.000 1.062 171 G CA 0.479 45.612 45.100 0.055 0.000 0.752 171 G HN 0.681 nan 8.290 nan 0.000 0.487 172 R N 2.137 122.667 120.500 0.051 0.000 2.501 172 R HA 0.258 4.597 4.340 -0.001 0.000 0.319 172 R C 1.849 178.169 176.300 0.033 0.000 0.913 172 R CA 0.181 56.306 56.100 0.042 0.000 1.104 172 R CB -0.140 30.190 30.300 0.049 0.000 0.901 172 R HN 0.411 nan 8.270 nan 0.000 0.407 173 L N 2.941 124.182 121.223 0.030 0.000 1.978 173 L HA -0.360 3.980 4.340 -0.001 0.000 0.235 173 L C 1.384 178.268 176.870 0.022 0.000 1.094 173 L CA 2.278 57.134 54.840 0.026 0.000 0.814 173 L CB -0.443 41.630 42.059 0.023 0.000 0.911 173 L HN 0.786 nan 8.230 nan 0.000 0.442 174 N N -3.286 115.426 118.700 0.020 0.000 3.461 174 N HA 0.373 5.112 4.740 -0.001 0.000 0.295 174 N C -2.466 173.057 175.510 0.020 0.000 1.483 174 N CA -0.634 52.425 53.050 0.016 0.000 0.748 174 N CB 0.492 38.989 38.487 0.016 0.000 3.041 174 N HN -0.093 nan 8.380 nan 0.000 0.487 175 P HA 0.529 nan 4.420 nan 0.000 0.297 175 P C -1.624 175.688 177.300 0.020 0.000 1.136 175 P CA 0.122 63.232 63.100 0.018 0.000 0.704 175 P CB 1.103 32.811 31.700 0.015 0.000 1.779 176 S N -1.165 114.544 115.700 0.015 0.000 2.545 176 S HA 0.271 4.740 4.470 -0.001 0.000 0.259 176 S C -1.227 173.370 174.600 -0.004 0.000 1.092 176 S CA -0.567 57.641 58.200 0.014 0.000 1.054 176 S CB 0.749 63.962 63.200 0.021 0.000 1.146 176 S HN 0.332 nan 8.310 nan 0.000 0.447 177 E N 3.542 123.727 120.200 -0.024 0.000 2.227 177 E HA 0.512 4.862 4.350 -0.001 0.000 0.282 177 E C -1.068 175.471 176.600 -0.102 0.000 1.015 177 E CA -0.512 55.852 56.400 -0.059 0.000 0.823 177 E CB 0.615 30.269 29.700 -0.076 0.000 1.081 177 E HN 0.588 nan 8.360 nan 0.000 0.396 178 I N 4.664 125.181 120.570 -0.090 0.000 2.382 178 I HA 0.398 4.568 4.170 -0.001 0.000 0.286 178 I C -0.032 176.007 176.117 -0.130 0.000 1.002 178 I CA -0.691 60.543 61.300 -0.109 0.000 1.135 178 I CB 1.610 39.612 38.000 0.004 0.000 1.288 178 I HN 0.408 nan 8.210 nan 0.000 0.448 179 R N 2.960 123.261 120.500 -0.332 0.000 2.828 179 R HA 0.383 4.722 4.340 -0.001 0.000 0.264 179 R C -0.743 175.489 176.300 -0.113 0.000 1.022 179 R CA -0.711 55.227 56.100 -0.271 0.000 1.021 179 R CB 1.207 31.184 30.300 -0.540 0.000 1.163 179 R HN 0.455 nan 8.270 nan 0.000 0.494 180 D N 0.770 121.188 120.400 0.030 0.000 2.274 180 D HA 0.194 4.834 4.640 -0.001 0.000 0.239 180 D C 0.447 176.737 176.300 -0.016 0.000 1.104 180 D CA -0.136 53.887 54.000 0.040 0.000 0.840 180 D CB 1.875 42.768 40.800 0.156 0.000 1.100 180 D HN 0.590 nan 8.370 nan 0.000 0.477 181 A N 4.409 127.105 122.820 -0.207 0.000 1.978 181 A HA -0.144 4.175 4.320 -0.001 0.000 0.220 181 A C 2.224 179.617 177.584 -0.320 0.000 1.170 181 A CA 1.041 52.778 52.037 -0.501 0.000 0.636 181 A CB -0.364 17.842 19.000 -1.323 0.000 0.810 181 A HN 0.736 nan 8.150 nan 0.000 0.448 182 L N -0.671 120.440 121.223 -0.186 0.000 2.156 182 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 182 L C 2.736 179.561 176.870 -0.076 0.000 1.095 182 L CA 1.707 56.482 54.840 -0.109 0.000 0.770 182 L CB -0.410 41.621 42.059 -0.047 0.000 0.914 182 L HN 0.669 nan 8.230 nan 0.000 0.439 183 T N -5.442 109.083 114.554 -0.049 0.000 3.000 183 T HA 0.260 4.609 4.350 -0.001 0.000 0.248 183 T C 1.546 176.226 174.700 -0.034 0.000 1.034 183 T CA 0.581 62.662 62.100 -0.033 0.000 1.060 183 T CB 0.889 69.752 68.868 -0.009 0.000 0.983 183 T HN 0.352 nan 8.240 nan 0.000 0.482 184 G N 2.090 110.879 108.800 -0.017 0.000 2.205 184 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.261 184 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.261 184 G C -0.009 174.897 174.900 0.011 0.000 0.980 184 G CA 0.547 45.659 45.100 0.019 0.000 0.632 184 G HN 1.068 nan 8.290 nan 0.000 0.533 185 E N 0.299 120.496 120.200 -0.005 0.000 2.302 185 E HA 0.672 5.022 4.350 -0.001 0.000 0.255 185 E C 0.400 176.988 176.600 -0.020 0.000 1.099 185 E CA -1.206 55.182 56.400 -0.019 0.000 0.929 185 E CB 0.749 30.439 29.700 -0.018 0.000 1.203 185 E HN 0.271 nan 8.360 nan 0.000 0.459 186 L N 1.819 123.025 121.223 -0.028 0.000 2.455 186 L HA 0.142 4.482 4.340 -0.001 0.000 0.272 186 L C 0.381 177.269 176.870 0.031 0.000 1.174 186 L CA -0.405 54.425 54.840 -0.017 0.000 0.869 186 L CB -0.157 41.882 42.059 -0.033 0.000 1.130 186 L HN 0.514 nan 8.230 nan 0.000 0.474 187 F N 4.670 124.561 119.950 -0.098 0.000 2.390 187 F HA 0.567 5.094 4.527 -0.001 0.000 0.307 187 F C 0.460 176.216 175.800 -0.074 0.000 1.227 187 F CA -0.031 57.917 58.000 -0.087 0.000 1.179 187 F CB 0.695 39.636 39.000 -0.099 0.000 1.280 187 F HN 0.455 nan 8.300 nan 0.000 0.548 188 R N 0.000 119.853 120.500 -1.079 0.000 2.786 188 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 188 R CA 0.000 55.716 56.100 -0.641 0.000 0.921 188 R CB 0.000 30.105 30.300 -0.325 0.000 0.687 188 R HN 0.000 nan 8.270 nan 0.000 0.535