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 1gzs_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQTIKCVVVG DGAVGKTCLL ISYTTNKFPS EYVPTVFDNY AVTVMIGGEP DATA SEQUENCE YTLGLFDTAG QEDYDRLRPL SYPQTDVFLV CFSVVSPSSF ENVKEKWVPE DATA SEQUENCE ITHHCPKTPF LLVGTQIDLR DDPSTIEKLA KNKQKPITPE TAEKLARDLK DATA SEQUENCE AVKYVECSAL TQKGLKNVFD EAILAALE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.217 176.300 -0.138 0.000 1.140 1 M CA 0.000 55.234 55.300 -0.109 0.000 0.988 1 M CB 0.000 32.563 32.600 -0.062 0.000 1.302 2 Q N 1.160 120.793 119.800 -0.279 0.000 2.299 2 Q HA 0.550 4.890 4.340 -0.000 0.000 0.246 2 Q C -0.049 175.880 176.000 -0.118 0.000 0.935 2 Q CA 0.597 56.228 55.803 -0.287 0.000 0.887 2 Q CB 1.674 29.996 28.738 -0.692 0.000 1.223 2 Q HN 0.139 nan 8.270 nan 0.000 0.439 3 T N 1.972 116.542 114.554 0.026 0.000 2.893 3 T HA 0.699 5.049 4.350 -0.000 0.000 0.291 3 T C -0.236 174.564 174.700 0.167 0.000 1.028 3 T CA -0.474 61.693 62.100 0.111 0.000 0.995 3 T CB 0.956 69.878 68.868 0.089 0.000 1.051 3 T HN 0.353 nan 8.240 nan 0.000 0.470 4 I N 2.387 123.069 120.570 0.186 0.000 2.478 4 I HA 0.400 4.570 4.170 -0.000 0.000 0.287 4 I C -0.307 175.906 176.117 0.161 0.000 1.042 4 I CA -0.794 60.603 61.300 0.161 0.000 1.067 4 I CB 2.025 40.121 38.000 0.159 0.000 1.233 4 I HN 0.313 nan 8.210 nan 0.000 0.431 5 K N 6.100 126.582 120.400 0.136 0.000 2.240 5 K HA 0.483 4.803 4.320 -0.000 0.000 0.271 5 K C -1.288 175.380 176.600 0.112 0.000 1.018 5 K CA -0.340 56.060 56.287 0.188 0.000 0.874 5 K CB 1.470 34.055 32.500 0.142 0.000 1.098 5 K HN 0.687 nan 8.250 nan 0.000 0.458 6 C N 5.254 124.663 119.300 0.181 0.000 2.319 6 C HA 0.591 5.051 4.460 -0.000 0.000 0.323 6 C C -0.862 174.235 174.990 0.179 0.000 1.277 6 C CA -0.464 58.617 59.018 0.105 0.000 1.517 6 C CB 0.390 28.211 27.740 0.134 0.000 2.206 6 C HN 0.609 nan 8.230 nan 0.000 0.486 7 V N 6.957 126.918 119.914 0.077 0.000 2.417 7 V HA 0.451 4.570 4.120 -0.000 0.000 0.291 7 V C -0.183 176.044 176.094 0.222 0.000 1.024 7 V CA -0.429 62.002 62.300 0.218 0.000 0.861 7 V CB 1.781 33.759 31.823 0.258 0.000 0.985 7 V HN 0.713 nan 8.190 nan 0.000 0.436 8 V N 6.307 126.322 119.914 0.167 0.000 2.333 8 V HA 0.517 4.637 4.120 -0.000 0.000 0.274 8 V C 0.085 176.181 176.094 0.004 0.000 1.028 8 V CA -0.352 61.982 62.300 0.057 0.000 0.851 8 V CB 1.345 33.162 31.823 -0.010 0.000 1.000 8 V HN 0.740 nan 8.190 nan 0.000 0.456 9 V N 2.233 122.090 119.914 -0.095 0.000 3.103 9 V HA 1.164 5.284 4.120 -0.000 0.000 0.318 9 V C 0.146 175.805 176.094 -0.726 0.000 1.114 9 V CA -0.114 61.964 62.300 -0.371 0.000 1.020 9 V CB 1.599 33.241 31.823 -0.302 0.000 1.085 9 V HN 1.437 nan 8.190 nan 0.000 0.446 10 G N 0.538 108.446 108.800 -1.486 0.000 2.326 10 G HA2 0.226 4.186 3.960 -0.000 0.000 0.413 10 G HA3 0.226 4.186 3.960 -0.000 0.000 0.413 10 G C -1.484 173.010 174.900 -0.677 0.000 1.444 10 G CA -0.548 43.702 45.100 -1.416 0.000 1.002 10 G HN 0.969 nan 8.290 nan 0.000 0.649 11 D N -0.172 120.236 120.400 0.013 0.000 2.406 11 D HA 0.425 5.065 4.640 -0.000 0.000 0.234 11 D C 1.341 177.695 176.300 0.090 0.000 1.196 11 D CA 1.242 55.407 54.000 0.275 0.000 0.881 11 D CB 0.508 41.494 40.800 0.310 0.000 1.205 11 D HN 0.785 nan 8.370 nan 0.000 0.453 12 G N -0.972 107.891 108.800 0.105 0.000 2.606 12 G HA2 0.394 4.354 3.960 -0.000 0.000 0.252 12 G HA3 0.394 4.354 3.960 -0.000 0.000 0.252 12 G C 0.683 175.610 174.900 0.045 0.000 1.206 12 G CA 0.196 45.326 45.100 0.049 0.000 0.861 12 G HN 0.850 nan 8.290 nan 0.000 0.561 13 A N -0.520 122.316 122.820 0.027 0.000 3.396 13 A HA -0.197 4.123 4.320 -0.000 0.000 0.267 13 A C 1.805 179.403 177.584 0.023 0.000 1.139 13 A CA 1.437 53.490 52.037 0.027 0.000 1.115 13 A CB -1.799 17.223 19.000 0.037 0.000 1.133 13 A HN 1.282 nan 8.150 nan 0.000 0.920 14 V N -1.049 118.874 119.914 0.015 0.000 3.041 14 V HA 0.329 4.449 4.120 -0.000 0.000 0.260 14 V C 2.120 178.197 176.094 -0.029 0.000 1.105 14 V CA 2.085 64.387 62.300 0.002 0.000 1.125 14 V CB -0.260 31.559 31.823 -0.008 0.000 0.730 14 V HN 2.344 nan 8.190 nan 0.000 0.479 15 G N -0.008 108.776 108.800 -0.028 0.000 2.131 15 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.201 15 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.201 15 G C 0.642 175.512 174.900 -0.051 0.000 1.000 15 G CA 0.497 45.578 45.100 -0.032 0.000 0.680 15 G HN 0.419 nan 8.290 nan 0.000 0.514 16 K N -0.133 120.229 120.400 -0.063 0.000 2.009 16 K HA -0.036 4.284 4.320 -0.000 0.000 0.210 16 K C 2.735 179.283 176.600 -0.087 0.000 1.049 16 K CA 2.252 58.489 56.287 -0.083 0.000 0.929 16 K CB -0.400 32.047 32.500 -0.089 0.000 0.714 16 K HN 0.353 nan 8.250 nan 0.000 0.440 17 T N 0.288 114.807 114.554 -0.060 0.000 2.720 17 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 17 T C 2.051 176.718 174.700 -0.055 0.000 1.037 17 T CA 1.391 63.458 62.100 -0.055 0.000 1.144 17 T CB -0.666 68.204 68.868 0.003 0.000 0.864 17 T HN 0.365 nan 8.240 nan 0.000 0.444 18 C N 1.895 121.178 119.300 -0.029 0.000 2.429 18 C HA -0.037 4.423 4.460 -0.000 0.000 0.277 18 C C 2.628 177.623 174.990 0.009 0.000 1.262 18 C CA 0.984 60.002 59.018 -0.001 0.000 1.733 18 C CB -1.494 26.255 27.740 0.015 0.000 2.010 18 C HN 0.686 nan 8.230 nan 0.000 0.483 19 L N -0.203 121.014 121.223 -0.009 0.000 2.141 19 L HA 0.047 4.387 4.340 -0.000 0.000 0.209 19 L C 2.133 179.041 176.870 0.065 0.000 1.094 19 L CA 1.904 56.765 54.840 0.035 0.000 0.763 19 L CB -1.167 40.895 42.059 0.004 0.000 0.908 19 L HN 0.261 nan 8.230 nan 0.000 0.437 20 L N -0.550 120.615 121.223 -0.097 0.000 2.072 20 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 20 L C 2.646 179.417 176.870 -0.165 0.000 1.079 20 L CA 1.179 55.820 54.840 -0.332 0.000 0.752 20 L CB -0.379 41.032 42.059 -1.080 0.000 0.906 20 L HN 0.264 nan 8.230 nan 0.000 0.436 21 I N -1.057 119.496 120.570 -0.028 0.000 2.252 21 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 21 I C 2.818 178.986 176.117 0.085 0.000 1.102 21 I CA 1.311 62.697 61.300 0.144 0.000 1.385 21 I CB -0.237 37.831 38.000 0.114 0.000 1.064 21 I HN 0.203 nan 8.210 nan 0.000 0.414 22 S N 0.076 115.822 115.700 0.076 0.000 2.382 22 S HA -0.255 4.215 4.470 -0.000 0.000 0.228 22 S C 2.169 176.823 174.600 0.089 0.000 1.027 22 S CA 1.275 59.527 58.200 0.086 0.000 0.991 22 S CB -0.394 62.875 63.200 0.115 0.000 0.823 22 S HN 0.509 nan 8.310 nan 0.000 0.469 23 Y N 2.436 122.710 120.300 -0.044 0.000 2.293 23 Y HA -0.031 4.519 4.550 -0.000 0.000 0.291 23 Y C 2.503 178.310 175.900 -0.155 0.000 1.137 23 Y CA 1.990 60.011 58.100 -0.131 0.000 1.202 23 Y CB -0.735 37.518 38.460 -0.345 0.000 0.990 23 Y HN 0.468 nan 8.280 nan 0.000 0.537 24 T N -4.298 110.129 114.554 -0.211 0.000 3.065 24 T HA 0.027 4.377 4.350 -0.000 0.000 0.252 24 T C 1.405 176.005 174.700 -0.167 0.000 1.099 24 T CA 0.859 62.806 62.100 -0.255 0.000 1.063 24 T CB -0.543 68.324 68.868 -0.001 0.000 0.948 24 T HN 0.427 nan 8.240 nan 0.000 0.506 25 T N -1.715 112.779 114.554 -0.099 0.000 2.959 25 T HA 0.216 4.566 4.350 -0.000 0.000 0.254 25 T C 0.817 175.473 174.700 -0.073 0.000 1.003 25 T CA 0.314 62.367 62.100 -0.078 0.000 0.950 25 T CB -0.502 68.340 68.868 -0.043 0.000 1.090 25 T HN 0.354 nan 8.240 nan 0.000 0.503 26 N N 1.649 120.307 118.700 -0.070 0.000 2.776 26 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 26 N C -0.780 174.731 175.510 0.003 0.000 1.111 26 N CA 1.377 54.404 53.050 -0.039 0.000 0.711 26 N CB -1.428 37.023 38.487 -0.060 0.000 1.065 26 N HN 0.971 nan 8.380 nan 0.000 0.556 27 K N -1.100 119.312 120.400 0.021 0.000 2.583 27 K HA 0.263 4.583 4.320 -0.000 0.000 0.260 27 K C -0.514 176.125 176.600 0.064 0.000 0.931 27 K CA -0.968 55.348 56.287 0.050 0.000 0.849 27 K CB 0.199 32.705 32.500 0.011 0.000 1.347 27 K HN 0.031 nan 8.250 nan 0.000 0.425 28 F N 3.138 123.092 119.950 0.006 0.000 2.607 28 F HA 0.240 4.767 4.527 -0.000 0.000 0.374 28 F C -2.023 173.780 175.800 0.006 0.000 1.104 28 F CA -1.470 56.533 58.000 0.005 0.000 1.296 28 F CB 0.303 39.306 39.000 0.004 0.000 1.085 28 F HN 0.403 nan 8.300 nan 0.000 0.584 29 P HA -0.004 nan 4.420 nan 0.000 0.257 29 P C 0.425 177.020 177.300 -1.176 0.000 1.359 29 P CA 0.562 63.289 63.100 -0.621 0.000 1.239 29 P CB -0.160 31.375 31.700 -0.275 0.000 1.549 30 S N 3.173 118.210 115.700 -1.106 0.000 2.481 30 S HA -0.325 4.145 4.470 -0.000 0.000 0.376 30 S C 1.338 175.753 174.600 -0.307 0.000 1.095 30 S CA 1.435 59.175 58.200 -0.768 0.000 2.146 30 S CB -0.916 62.114 63.200 -0.283 0.000 1.504 30 S HN 0.399 nan 8.310 nan 0.000 0.423 31 E N 0.028 120.174 120.200 -0.090 0.000 2.502 31 E HA 0.284 4.634 4.350 -0.000 0.000 0.194 31 E C -0.603 176.082 176.600 0.141 0.000 1.062 31 E CA 0.157 56.584 56.400 0.043 0.000 0.867 31 E CB 0.064 29.790 29.700 0.043 0.000 0.888 31 E HN 0.541 nan 8.360 nan 0.000 0.510 32 Y N -1.006 119.241 120.300 -0.088 0.000 2.294 32 Y HA 0.172 4.722 4.550 -0.000 0.000 0.316 32 Y C -1.715 174.150 175.900 -0.059 0.000 1.265 32 Y CA -1.111 56.962 58.100 -0.046 0.000 1.149 32 Y CB 0.778 39.220 38.460 -0.031 0.000 1.293 32 Y HN -0.317 nan 8.280 nan 0.000 0.416 33 V N 8.495 128.061 119.914 -0.580 0.000 2.368 33 V HA 0.389 4.509 4.120 -0.000 0.000 0.266 33 V C -2.053 173.516 176.094 -0.875 0.000 1.045 33 V CA -1.646 60.352 62.300 -0.504 0.000 0.899 33 V CB 0.721 32.408 31.823 -0.227 0.000 1.006 33 V HN 0.632 nan 8.190 nan 0.000 0.470 34 P HA 0.142 nan 4.420 nan 0.000 0.268 34 P C 0.914 178.119 177.300 -0.157 0.000 1.208 34 P CA 0.148 63.048 63.100 -0.333 0.000 0.777 34 P CB 0.606 32.282 31.700 -0.040 0.000 0.875 35 T N -0.398 114.145 114.554 -0.019 0.000 3.009 35 T HA 0.070 4.420 4.350 -0.000 0.000 0.258 35 T C 0.610 175.359 174.700 0.081 0.000 1.063 35 T CA 0.623 62.744 62.100 0.035 0.000 1.139 35 T CB 0.160 69.077 68.868 0.081 0.000 0.890 35 T HN 0.118 nan 8.240 nan 0.000 0.471 36 V N 2.798 122.773 119.914 0.103 0.000 2.370 36 V HA 0.439 4.559 4.120 -0.000 0.000 0.283 36 V C -0.671 175.524 176.094 0.168 0.000 1.023 36 V CA -1.321 61.059 62.300 0.134 0.000 0.857 36 V CB 0.974 32.863 31.823 0.110 0.000 0.985 36 V HN 0.331 nan 8.190 nan 0.000 0.443 37 F N 4.429 124.411 119.950 0.054 0.000 2.438 37 F HA 0.370 4.897 4.527 -0.000 0.000 0.356 37 F C 0.980 176.824 175.800 0.073 0.000 1.099 37 F CA -0.264 57.762 58.000 0.043 0.000 1.185 37 F CB 0.922 39.949 39.000 0.044 0.000 1.115 37 F HN 0.605 nan 8.300 nan 0.000 0.526 38 D N 3.033 123.092 120.400 -0.567 0.000 2.423 38 D HA -0.027 4.613 4.640 -0.000 0.000 0.212 38 D C -0.103 175.766 176.300 -0.718 0.000 1.060 38 D CA 0.361 54.086 54.000 -0.458 0.000 0.872 38 D CB 0.207 40.874 40.800 -0.221 0.000 1.012 38 D HN 0.486 nan 8.370 nan 0.000 0.503 39 N N 2.046 120.066 118.700 -1.133 0.000 3.254 39 N HA -0.011 4.729 4.740 -0.000 0.000 0.308 39 N C 0.804 175.860 175.510 -0.757 0.000 1.281 39 N CA -0.065 52.496 53.050 -0.815 0.000 1.212 39 N CB -0.301 37.909 38.487 -0.461 0.000 1.478 39 N HN 0.436 nan 8.380 nan 0.000 0.548 40 Y N -0.777 119.194 120.300 -0.549 0.000 2.509 40 Y HA 0.303 4.853 4.550 -0.000 0.000 0.293 40 Y C 0.600 176.341 175.900 -0.264 0.000 1.133 40 Y CA -0.671 57.200 58.100 -0.381 0.000 1.283 40 Y CB 0.114 38.371 38.460 -0.339 0.000 1.001 40 Y HN 0.147 nan 8.280 nan 0.000 0.555 41 A N 1.425 124.031 122.820 -0.356 0.000 2.360 41 A HA 0.673 4.993 4.320 -0.000 0.000 0.309 41 A C -1.288 176.202 177.584 -0.156 0.000 1.311 41 A CA -0.572 51.389 52.037 -0.128 0.000 0.805 41 A CB 0.315 19.265 19.000 -0.085 0.000 1.144 41 A HN 0.088 nan 8.150 nan 0.000 0.486 42 V N 2.065 121.933 119.914 -0.076 0.000 2.513 42 V HA 0.468 4.588 4.120 -0.000 0.000 0.299 42 V C 0.422 176.500 176.094 -0.027 0.000 1.035 42 V CA -0.372 61.879 62.300 -0.082 0.000 0.889 42 V CB 2.057 33.824 31.823 -0.095 0.000 0.988 42 V HN 0.830 nan 8.190 nan 0.000 0.440 43 T N 4.293 118.825 114.554 -0.036 0.000 2.817 43 T HA 0.551 4.901 4.350 -0.000 0.000 0.293 43 T C -0.337 174.371 174.700 0.014 0.000 0.964 43 T CA -0.147 61.956 62.100 0.005 0.000 1.085 43 T CB 1.177 70.041 68.868 -0.007 0.000 0.921 43 T HN 0.388 nan 8.240 nan 0.000 0.502 44 V N 4.908 124.862 119.914 0.067 0.000 2.588 44 V HA 0.413 4.533 4.120 -0.000 0.000 0.304 44 V C -0.387 175.763 176.094 0.094 0.000 1.042 44 V CA -1.005 61.333 62.300 0.063 0.000 0.877 44 V CB 2.023 33.889 31.823 0.072 0.000 0.996 44 V HN 0.774 nan 8.190 nan 0.000 0.425 45 M N 5.496 125.131 119.600 0.059 0.000 2.077 45 M HA 0.483 4.963 4.480 -0.000 0.000 0.348 45 M C -0.452 175.874 176.300 0.044 0.000 1.252 45 M CA -0.112 55.231 55.300 0.071 0.000 1.096 45 M CB 0.610 33.235 32.600 0.042 0.000 1.568 45 M HN 0.418 nan 8.290 nan 0.000 0.456 46 I N 3.495 124.100 120.570 0.058 0.000 2.313 46 I HA 0.386 4.556 4.170 -0.000 0.000 0.286 46 I C 1.142 177.277 176.117 0.030 0.000 1.091 46 I CA -0.120 61.157 61.300 -0.038 0.000 1.216 46 I CB 0.047 37.886 38.000 -0.268 0.000 1.434 46 I HN 0.955 nan 8.210 nan 0.000 0.487 47 G N 4.965 113.777 108.800 0.020 0.000 2.536 47 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.277 47 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.277 47 G C 0.785 175.711 174.900 0.042 0.000 1.155 47 G CA 0.108 45.225 45.100 0.029 0.000 0.960 47 G HN 0.717 nan 8.290 nan 0.000 0.544 48 G N 0.523 109.354 108.800 0.052 0.000 3.277 48 G HA2 0.512 4.472 3.960 -0.000 0.000 0.243 48 G HA3 0.512 4.472 3.960 -0.000 0.000 0.243 48 G C 0.291 175.231 174.900 0.066 0.000 1.107 48 G CA 0.872 46.001 45.100 0.048 0.000 0.771 48 G HN 0.642 nan 8.290 nan 0.000 0.544 49 E N 1.771 122.038 120.200 0.111 0.000 2.151 49 E HA 0.288 4.638 4.350 -0.000 0.000 0.275 49 E C -2.539 174.185 176.600 0.207 0.000 0.936 49 E CA -2.041 54.441 56.400 0.137 0.000 0.777 49 E CB 2.429 32.239 29.700 0.184 0.000 1.108 49 E HN 0.082 nan 8.360 nan 0.000 0.401 50 P HA 0.129 nan 4.420 nan 0.000 0.285 50 P C -1.361 176.011 177.300 0.120 0.000 1.259 50 P CA -0.152 63.023 63.100 0.126 0.000 0.794 50 P CB 0.586 32.312 31.700 0.043 0.000 0.940 51 Y N -0.023 120.287 120.300 0.017 0.000 2.485 51 Y HA 0.325 4.875 4.550 0.000 0.000 0.345 51 Y C 0.837 176.753 175.900 0.027 0.000 0.998 51 Y CA -0.408 57.708 58.100 0.026 0.000 1.059 51 Y CB 1.934 40.414 38.460 0.034 0.000 1.234 51 Y HN 0.177 nan 8.280 nan 0.000 0.461 52 T N 4.634 119.283 114.554 0.158 0.000 2.733 52 T HA 0.294 4.644 4.350 -0.000 0.000 0.294 52 T C -0.908 173.884 174.700 0.153 0.000 0.956 52 T CA -0.390 61.781 62.100 0.119 0.000 0.987 52 T CB 0.053 68.971 68.868 0.084 0.000 0.920 52 T HN 0.329 nan 8.240 nan 0.000 0.470 53 L N 4.765 126.065 121.223 0.128 0.000 2.268 53 L HA 0.620 4.960 4.340 -0.000 0.000 0.289 53 L C 0.543 177.475 176.870 0.103 0.000 1.064 53 L CA -0.098 54.820 54.840 0.130 0.000 0.824 53 L CB 0.223 42.355 42.059 0.121 0.000 1.202 53 L HN 0.649 nan 8.230 nan 0.000 0.433 54 G N 6.476 115.362 108.800 0.144 0.000 2.333 54 G HA2 0.518 4.478 3.960 -0.000 0.000 0.290 54 G HA3 0.518 4.478 3.960 -0.000 0.000 0.290 54 G C -0.884 173.954 174.900 -0.103 0.000 1.150 54 G CA -0.489 44.670 45.100 0.098 0.000 0.895 54 G HN 0.584 nan 8.290 nan 0.000 0.444 55 L N 2.087 123.057 121.223 -0.423 0.000 2.333 55 L HA 0.575 4.915 4.340 -0.000 0.000 0.280 55 L C -1.031 175.457 176.870 -0.637 0.000 1.004 55 L CA -0.694 53.995 54.840 -0.252 0.000 0.820 55 L CB 1.771 43.873 42.059 0.071 0.000 1.247 55 L HN 0.377 nan 8.230 nan 0.000 0.416 56 F N 0.795 120.894 119.950 0.249 0.000 2.536 56 F HA 0.336 4.863 4.527 -0.000 0.000 0.322 56 F C 0.115 176.009 175.800 0.155 0.000 1.144 56 F CA -0.921 57.218 58.000 0.233 0.000 0.924 56 F CB 1.572 40.666 39.000 0.158 0.000 1.181 56 F HN 0.347 nan 8.300 nan 0.000 0.438 57 D N 0.613 121.186 120.400 0.288 0.000 2.354 57 D HA 0.388 5.028 4.640 -0.000 0.000 0.247 57 D C 0.674 177.081 176.300 0.179 0.000 1.138 57 D CA 0.024 54.116 54.000 0.154 0.000 0.958 57 D CB 1.509 42.392 40.800 0.138 0.000 1.144 57 D HN 0.637 nan 8.370 nan 0.000 0.458 58 T N -1.412 113.206 114.554 0.108 0.000 3.262 58 T HA 0.517 4.867 4.350 -0.000 0.000 0.300 58 T C 0.564 175.308 174.700 0.073 0.000 0.959 58 T CA -0.069 62.096 62.100 0.108 0.000 0.936 58 T CB -0.121 68.810 68.868 0.105 0.000 1.169 58 T HN 0.451 nan 8.240 nan 0.000 0.532 59 A N 0.751 123.604 122.820 0.055 0.000 2.555 59 A HA 0.504 4.824 4.320 -0.000 0.000 0.233 59 A C 1.805 179.420 177.584 0.051 0.000 1.060 59 A CA 0.695 52.755 52.037 0.038 0.000 0.759 59 A CB -1.067 17.955 19.000 0.036 0.000 0.995 59 A HN 1.736 nan 8.150 nan 0.000 0.506 60 G N 0.549 109.358 108.800 0.015 0.000 2.184 60 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.264 60 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.264 60 G C 0.514 175.328 174.900 -0.142 0.000 0.975 60 G CA 0.920 46.003 45.100 -0.027 0.000 0.642 60 G HN 0.871 nan 8.290 nan 0.000 0.536 61 Q N -0.633 119.134 119.800 -0.054 0.000 2.219 61 Q HA 0.265 4.605 4.340 -0.000 0.000 0.209 61 Q C 1.837 177.811 176.000 -0.043 0.000 0.854 61 Q CA 0.263 56.036 55.803 -0.048 0.000 0.960 61 Q CB 0.226 29.063 28.738 0.165 0.000 1.116 61 Q HN 0.499 nan 8.270 nan 0.000 0.500 62 E N 1.230 121.417 120.200 -0.023 0.000 2.147 62 E HA -0.202 4.148 4.350 -0.000 0.000 0.199 62 E C 0.672 177.267 176.600 -0.008 0.000 1.005 62 E CA 1.374 57.831 56.400 0.096 0.000 0.810 62 E CB 0.040 29.789 29.700 0.081 0.000 0.736 62 E HN 0.298 nan 8.360 nan 0.000 0.460 63 D N -1.230 119.070 120.400 -0.166 0.000 2.395 63 D HA 0.006 4.646 4.640 -0.000 0.000 0.213 63 D C -0.268 176.064 176.300 0.053 0.000 1.110 63 D CA 0.016 53.963 54.000 -0.087 0.000 0.835 63 D CB 0.113 40.857 40.800 -0.093 0.000 0.965 63 D HN 0.358 nan 8.370 nan 0.000 0.505 64 Y N 1.724 122.051 120.300 0.046 0.000 2.812 64 Y HA 0.083 4.633 4.550 -0.000 0.000 0.354 64 Y C 1.115 177.026 175.900 0.017 0.000 1.276 64 Y CA -1.012 57.104 58.100 0.027 0.000 1.639 64 Y CB 0.380 38.857 38.460 0.028 0.000 1.741 64 Y HN -0.209 nan 8.280 nan 0.000 0.479 65 D N 0.756 121.244 120.400 0.146 0.000 2.133 65 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 65 D C 1.840 178.178 176.300 0.063 0.000 0.997 65 D CA 1.356 55.402 54.000 0.076 0.000 0.840 65 D CB 0.137 40.961 40.800 0.040 0.000 0.947 65 D HN 0.377 nan 8.370 nan 0.000 0.452 66 R N -0.022 120.513 120.500 0.057 0.000 2.236 66 R HA 0.133 4.473 4.340 -0.000 0.000 0.208 66 R C 2.239 178.534 176.300 -0.010 0.000 1.036 66 R CA 0.218 56.334 56.100 0.026 0.000 1.001 66 R CB -0.141 30.169 30.300 0.017 0.000 0.896 66 R HN 0.270 nan 8.270 nan 0.000 0.464 67 L N -1.155 120.068 121.223 0.000 0.000 2.357 67 L HA 0.162 4.502 4.340 -0.000 0.000 0.211 67 L C 1.973 178.790 176.870 -0.088 0.000 1.075 67 L CA 0.282 55.097 54.840 -0.042 0.000 0.830 67 L CB -0.268 41.764 42.059 -0.045 0.000 0.996 67 L HN 0.030 nan 8.230 nan 0.000 0.467 68 R N 0.842 121.305 120.500 -0.063 0.000 2.117 68 R HA -0.167 4.173 4.340 -0.000 0.000 0.243 68 R C -0.451 175.454 176.300 -0.659 0.000 1.143 68 R CA 1.578 57.564 56.100 -0.190 0.000 0.968 68 R CB -1.487 28.806 30.300 -0.012 0.000 0.863 68 R HN 0.314 nan 8.270 nan 0.000 0.444 69 P HA -0.113 nan 4.420 nan 0.000 0.223 69 P C 0.725 177.668 177.300 -0.595 0.000 1.144 69 P CA 0.838 63.379 63.100 -0.932 0.000 0.783 69 P CB 0.054 31.387 31.700 -0.611 0.000 0.771 70 L N -1.248 119.751 121.223 -0.373 0.000 2.362 70 L HA -0.074 4.266 4.340 -0.000 0.000 0.219 70 L C 2.002 178.754 176.870 -0.197 0.000 1.134 70 L CA 1.764 56.477 54.840 -0.211 0.000 0.807 70 L CB -1.390 40.582 42.059 -0.145 0.000 0.927 70 L HN -0.084 nan 8.230 nan 0.000 0.447 71 S N -2.333 113.200 115.700 -0.277 0.000 2.528 71 S HA 0.057 4.527 4.470 -0.000 0.000 0.219 71 S C 1.738 176.407 174.600 0.117 0.000 0.985 71 S CA -0.016 58.116 58.200 -0.113 0.000 0.914 71 S CB -0.091 63.095 63.200 -0.024 0.000 0.776 71 S HN 0.454 nan 8.310 nan 0.000 0.526 72 Y N 1.527 121.861 120.300 0.056 0.000 2.286 72 Y HA 0.057 4.607 4.550 -0.000 0.000 0.293 72 Y C -1.507 174.447 175.900 0.090 0.000 1.124 72 Y CA -0.890 57.305 58.100 0.159 0.000 1.178 72 Y CB -1.598 36.975 38.460 0.189 0.000 1.010 72 Y HN 0.132 nan 8.280 nan 0.000 0.536 73 P HA -0.089 nan 4.420 nan 0.000 0.263 73 P C -0.271 177.060 177.300 0.052 0.000 1.175 73 P CA 1.148 64.311 63.100 0.105 0.000 0.761 73 P CB 0.283 32.013 31.700 0.050 0.000 0.794 74 Q N -1.437 118.392 119.800 0.047 0.000 2.460 74 Q HA -0.164 4.176 4.340 -0.000 0.000 0.248 74 Q C -0.198 175.798 176.000 -0.007 0.000 0.847 74 Q CA 1.195 57.010 55.803 0.020 0.000 1.214 74 Q CB -3.215 25.527 28.738 0.007 0.000 1.523 74 Q HN 0.466 nan 8.270 nan 0.000 0.602 75 T N 1.563 116.093 114.554 -0.041 0.000 2.901 75 T HA 0.118 4.468 4.350 -0.000 0.000 0.301 75 T C 1.091 175.699 174.700 -0.153 0.000 1.012 75 T CA 0.005 61.990 62.100 -0.191 0.000 1.135 75 T CB 0.567 69.084 68.868 -0.585 0.000 0.936 75 T HN 0.048 nan 8.240 nan 0.000 0.539 76 D N 1.041 121.368 120.400 -0.122 0.000 2.338 76 D HA 0.175 4.815 4.640 -0.000 0.000 0.208 76 D C 0.291 176.549 176.300 -0.070 0.000 0.997 76 D CA 0.490 54.459 54.000 -0.050 0.000 0.880 76 D CB 0.772 41.578 40.800 0.010 0.000 0.980 76 D HN 0.298 nan 8.370 nan 0.000 0.509 77 V N 0.663 120.482 119.914 -0.158 0.000 2.882 77 V HA 0.311 4.431 4.120 -0.000 0.000 0.295 77 V C -1.917 174.079 176.094 -0.164 0.000 1.273 77 V CA -0.751 61.495 62.300 -0.091 0.000 0.949 77 V CB 1.561 33.374 31.823 -0.017 0.000 1.071 77 V HN -0.172 nan 8.190 nan 0.000 0.432 78 F N 6.012 126.020 119.950 0.097 0.000 2.422 78 F HA 0.653 5.180 4.527 0.000 0.000 0.333 78 F C 0.214 176.055 175.800 0.069 0.000 1.095 78 F CA -0.683 57.363 58.000 0.077 0.000 1.038 78 F CB 1.869 40.905 39.000 0.060 0.000 1.156 78 F HN 0.270 nan 8.300 nan 0.000 0.483 79 L N 4.784 126.132 121.223 0.207 0.000 2.301 79 L HA 0.377 4.717 4.340 -0.000 0.000 0.278 79 L C -0.650 176.240 176.870 0.034 0.000 1.022 79 L CA -1.022 53.850 54.840 0.054 0.000 0.854 79 L CB 1.102 43.097 42.059 -0.106 0.000 1.226 79 L HN 0.390 nan 8.230 nan 0.000 0.429 80 V N 0.030 119.988 119.914 0.074 0.000 2.356 80 V HA 0.343 4.463 4.120 -0.000 0.000 0.258 80 V C 0.310 176.421 176.094 0.028 0.000 1.065 80 V CA -0.639 61.656 62.300 -0.009 0.000 0.935 80 V CB 0.298 32.130 31.823 0.016 0.000 1.061 80 V HN 0.718 nan 8.190 nan 0.000 0.484 81 C N 6.345 125.591 119.300 -0.091 0.000 2.351 81 C HA 0.957 5.417 4.460 -0.000 0.000 0.359 81 C C -0.073 174.953 174.990 0.060 0.000 1.193 81 C CA -0.562 58.407 59.018 -0.081 0.000 2.270 81 C CB 0.363 28.005 27.740 -0.163 0.000 2.369 81 C HN 1.080 nan 8.230 nan 0.000 0.553 82 F N -0.577 119.398 119.950 0.041 0.000 2.665 82 F HA 0.596 5.123 4.527 -0.000 0.000 0.308 82 F C -0.613 175.249 175.800 0.103 0.000 1.112 82 F CA -0.766 57.298 58.000 0.106 0.000 0.972 82 F CB 0.625 39.762 39.000 0.228 0.000 1.295 82 F HN 0.455 nan 8.300 nan 0.000 0.440 83 S N 1.212 117.033 115.700 0.201 0.000 2.565 83 S HA 0.404 4.873 4.470 -0.000 0.000 0.276 83 S C 1.070 175.810 174.600 0.234 0.000 1.326 83 S CA -0.129 58.119 58.200 0.080 0.000 1.045 83 S CB 1.220 64.475 63.200 0.091 0.000 0.918 83 S HN 1.380 nan 8.310 nan 0.000 0.505 84 V N 3.527 123.491 119.914 0.082 0.000 2.970 84 V HA 0.048 4.168 4.120 -0.000 0.000 0.260 84 V C 1.193 177.352 176.094 0.109 0.000 1.100 84 V CA 1.435 63.836 62.300 0.169 0.000 1.122 84 V CB -0.809 31.058 31.823 0.073 0.000 0.721 84 V HN 0.850 nan 8.190 nan 0.000 0.483 85 V N -1.688 118.275 119.914 0.081 0.000 3.110 85 V HA 0.590 4.710 4.120 -0.000 0.000 0.368 85 V C 0.452 176.590 176.094 0.073 0.000 1.332 85 V CA 0.555 62.888 62.300 0.055 0.000 1.287 85 V CB -0.537 31.304 31.823 0.030 0.000 1.277 85 V HN 0.436 nan 8.190 nan 0.000 0.502 86 S N 0.734 116.506 115.700 0.119 0.000 2.385 86 S HA 0.507 4.977 4.470 -0.000 0.000 0.191 86 S C -2.022 172.677 174.600 0.165 0.000 1.196 86 S CA -0.556 57.721 58.200 0.128 0.000 1.178 86 S CB 1.781 65.064 63.200 0.138 0.000 1.258 86 S HN 0.245 nan 8.310 nan 0.000 0.430 87 P HA -0.159 nan 4.420 nan 0.000 0.216 87 P C 1.787 179.183 177.300 0.160 0.000 1.150 87 P CA 1.658 64.835 63.100 0.127 0.000 0.843 87 P CB 0.033 31.775 31.700 0.070 0.000 0.787 88 S N -0.386 115.387 115.700 0.121 0.000 2.370 88 S HA -0.205 4.265 4.470 -0.000 0.000 0.226 88 S C 2.114 176.799 174.600 0.140 0.000 1.033 88 S CA 1.857 60.119 58.200 0.103 0.000 1.011 88 S CB -1.796 61.453 63.200 0.081 0.000 0.852 88 S HN 0.299 nan 8.310 nan 0.000 0.457 89 S N 1.051 116.871 115.700 0.199 0.000 2.402 89 S HA -0.045 4.425 4.470 -0.000 0.000 0.229 89 S C 1.583 176.350 174.600 0.279 0.000 1.021 89 S CA 0.801 59.163 58.200 0.270 0.000 0.974 89 S CB -0.922 62.463 63.200 0.308 0.000 0.800 89 S HN 0.475 nan 8.310 nan 0.000 0.484 90 F N 2.692 122.654 119.950 0.019 0.000 2.146 90 F HA 0.089 4.616 4.527 -0.000 0.000 0.298 90 F C 2.532 178.225 175.800 -0.177 0.000 1.096 90 F CA 1.487 59.310 58.000 -0.295 0.000 1.275 90 F CB -0.370 38.380 39.000 -0.417 0.000 1.008 90 F HN 0.100 nan 8.300 nan 0.000 0.480 91 E N 0.357 120.505 120.200 -0.087 0.000 2.106 91 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 91 E C 1.942 178.454 176.600 -0.148 0.000 0.984 91 E CA 0.823 57.127 56.400 -0.160 0.000 0.806 91 E CB -0.549 29.125 29.700 -0.042 0.000 0.750 91 E HN 0.461 nan 8.360 nan 0.000 0.458 92 N N 0.596 119.271 118.700 -0.042 0.000 2.289 92 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 92 N C 1.937 177.447 175.510 0.000 0.000 1.016 92 N CA 0.545 53.573 53.050 -0.037 0.000 0.872 92 N CB -0.029 38.512 38.487 0.090 0.000 0.973 92 N HN 0.020 nan 8.380 nan 0.000 0.433 93 V N 1.426 121.368 119.914 0.046 0.000 2.295 93 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 93 V C 2.493 178.524 176.094 -0.103 0.000 1.049 93 V CA 1.583 63.919 62.300 0.060 0.000 1.024 93 V CB -0.385 31.367 31.823 -0.119 0.000 0.648 93 V HN 0.333 nan 8.190 nan 0.000 0.447 94 K N -0.437 119.829 120.400 -0.223 0.000 2.062 94 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 94 K C 2.087 178.588 176.600 -0.165 0.000 1.051 94 K CA 1.213 57.379 56.287 -0.203 0.000 0.941 94 K CB 0.033 32.383 32.500 -0.249 0.000 0.719 94 K HN 0.363 nan 8.250 nan 0.000 0.440 95 E N 0.389 120.485 120.200 -0.172 0.000 2.230 95 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 95 E C 1.457 177.924 176.600 -0.222 0.000 0.987 95 E CA 0.860 57.158 56.400 -0.170 0.000 0.841 95 E CB 0.428 30.038 29.700 -0.151 0.000 0.783 95 E HN 0.315 nan 8.360 nan 0.000 0.481 96 K N -0.869 119.345 120.400 -0.309 0.000 2.431 96 K HA 0.039 4.359 4.320 -0.000 0.000 0.213 96 K C 1.819 178.132 176.600 -0.478 0.000 1.258 96 K CA -0.000 55.989 56.287 -0.496 0.000 0.845 96 K CB -0.243 31.760 32.500 -0.828 0.000 1.498 96 K HN -0.059 nan 8.250 nan 0.000 0.451 97 W N 1.457 122.685 121.300 -0.119 0.000 2.332 97 W HA -0.183 4.477 4.660 -0.000 0.000 0.321 97 W C 2.042 178.386 176.519 -0.292 0.000 1.219 97 W CA 0.640 57.884 57.345 -0.169 0.000 1.277 97 W CB -0.680 28.692 29.460 -0.146 0.000 1.161 97 W HN -0.099 nan 8.180 nan 0.000 0.476 98 V N 1.005 120.842 119.914 -0.128 0.000 2.332 98 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 98 V C -0.552 175.394 176.094 -0.246 0.000 1.055 98 V CA 1.981 64.058 62.300 -0.372 0.000 1.038 98 V CB -2.127 29.477 31.823 -0.364 0.000 0.651 98 V HN 0.001 nan 8.190 nan 0.000 0.450 99 P HA -0.173 nan 4.420 nan 0.000 0.216 99 P C 1.696 178.960 177.300 -0.060 0.000 1.150 99 P CA 1.568 64.604 63.100 -0.108 0.000 0.837 99 P CB 0.106 31.733 31.700 -0.120 0.000 0.786 100 E N 0.133 120.298 120.200 -0.059 0.000 2.015 100 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 100 E C 1.946 178.593 176.600 0.079 0.000 0.991 100 E CA 1.314 57.761 56.400 0.077 0.000 0.802 100 E CB -0.555 29.202 29.700 0.095 0.000 0.759 100 E HN 0.198 nan 8.360 nan 0.000 0.447 101 I N -1.214 119.211 120.570 -0.242 0.000 2.394 101 I HA -0.135 4.035 4.170 -0.000 0.000 0.251 101 I C 2.138 178.094 176.117 -0.268 0.000 1.136 101 I CA 1.399 62.350 61.300 -0.582 0.000 1.425 101 I CB -0.583 36.664 38.000 -1.254 0.000 1.079 101 I HN -0.040 nan 8.210 nan 0.000 0.425 102 T N 0.179 114.631 114.554 -0.170 0.000 2.788 102 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 102 T C 1.789 176.503 174.700 0.023 0.000 1.044 102 T CA 2.126 64.203 62.100 -0.037 0.000 1.139 102 T CB -0.536 68.318 68.868 -0.023 0.000 0.867 102 T HN 0.602 nan 8.240 nan 0.000 0.454 103 H N 0.788 119.817 119.070 -0.069 0.000 2.299 103 H HA -0.051 4.505 4.556 -0.000 0.000 0.302 103 H C 2.072 177.315 175.328 -0.142 0.000 1.078 103 H CA 1.869 57.846 56.048 -0.119 0.000 1.323 103 H CB -0.356 29.297 29.762 -0.181 0.000 1.381 103 H HN 0.497 nan 8.280 nan 0.000 0.498 104 H N -1.862 117.111 119.070 -0.162 0.000 2.448 104 H HA 0.214 4.770 4.556 -0.000 0.000 0.292 104 H C 0.465 175.780 175.328 -0.023 0.000 1.035 104 H CA 1.157 57.128 56.048 -0.128 0.000 1.349 104 H CB 0.357 30.202 29.762 0.137 0.000 1.425 104 H HN 0.220 nan 8.280 nan 0.000 0.539 105 C N 2.841 122.210 119.300 0.114 0.000 3.003 105 C HA 0.192 4.652 4.460 -0.000 0.000 0.241 105 C C -1.311 173.754 174.990 0.124 0.000 1.224 105 C CA -1.350 57.764 59.018 0.159 0.000 1.560 105 C CB 1.108 29.050 27.740 0.337 0.000 1.768 105 C HN 0.408 nan 8.230 nan 0.000 0.440 106 P HA -0.121 nan 4.420 nan 0.000 0.220 106 P C 0.882 178.243 177.300 0.102 0.000 1.148 106 P CA 1.473 64.620 63.100 0.078 0.000 0.803 106 P CB 0.370 32.096 31.700 0.043 0.000 0.782 107 K N -0.210 120.250 120.400 0.099 0.000 2.374 107 K HA 0.086 4.406 4.320 -0.000 0.000 0.196 107 K C 0.759 177.426 176.600 0.111 0.000 1.023 107 K CA 0.206 56.547 56.287 0.090 0.000 1.103 107 K CB 0.086 32.626 32.500 0.066 0.000 0.848 107 K HN 0.227 nan 8.250 nan 0.000 0.528 108 T N 1.161 115.815 114.554 0.167 0.000 2.771 108 T HA 0.300 4.650 4.350 -0.000 0.000 0.291 108 T C -2.188 172.666 174.700 0.257 0.000 0.954 108 T CA -2.055 60.160 62.100 0.191 0.000 1.045 108 T CB 1.255 70.261 68.868 0.230 0.000 0.917 108 T HN -0.120 nan 8.240 nan 0.000 0.484 109 P HA 0.415 nan 4.420 nan 0.000 0.274 109 P C -0.932 176.498 177.300 0.217 0.000 1.246 109 P CA -0.480 62.666 63.100 0.076 0.000 0.795 109 P CB 0.392 32.081 31.700 -0.019 0.000 1.006 110 F N -0.999 119.019 119.950 0.113 0.000 2.631 110 F HA 0.636 5.163 4.527 -0.000 0.000 0.308 110 F C -1.905 173.937 175.800 0.071 0.000 1.097 110 F CA -1.541 56.537 58.000 0.129 0.000 0.952 110 F CB 0.598 39.692 39.000 0.156 0.000 1.307 110 F HN -0.052 nan 8.300 nan 0.000 0.450 111 L N 3.088 124.440 121.223 0.215 0.000 2.325 111 L HA 0.520 4.860 4.340 -0.000 0.000 0.278 111 L C -0.534 176.489 176.870 0.254 0.000 1.023 111 L CA -0.749 54.158 54.840 0.111 0.000 0.811 111 L CB 1.816 43.863 42.059 -0.021 0.000 1.249 111 L HN 0.772 nan 8.230 nan 0.000 0.431 112 L N 3.307 124.703 121.223 0.290 0.000 2.281 112 L HA 0.499 4.839 4.340 -0.000 0.000 0.285 112 L C -0.996 176.035 176.870 0.269 0.000 1.074 112 L CA -0.472 54.622 54.840 0.424 0.000 0.817 112 L CB 1.142 43.560 42.059 0.599 0.000 1.168 112 L HN 0.319 nan 8.230 nan 0.000 0.434 113 V N 3.945 123.934 119.914 0.125 0.000 2.409 113 V HA 0.474 4.594 4.120 -0.000 0.000 0.291 113 V C 0.539 176.365 176.094 -0.446 0.000 1.020 113 V CA -0.630 61.557 62.300 -0.188 0.000 0.848 113 V CB 1.581 33.258 31.823 -0.243 0.000 0.990 113 V HN 0.855 nan 8.190 nan 0.000 0.430 114 G N 2.815 111.282 108.800 -0.555 0.000 2.322 114 G HA2 0.589 4.549 3.960 -0.000 0.000 0.309 114 G HA3 0.589 4.549 3.960 -0.000 0.000 0.309 114 G C 0.080 174.696 174.900 -0.473 0.000 1.121 114 G CA -0.056 44.543 45.100 -0.835 0.000 0.886 114 G HN 0.774 nan 8.290 nan 0.000 0.447 115 T N -0.310 113.988 114.554 -0.426 0.000 2.937 115 T HA 0.464 4.814 4.350 -0.000 0.000 0.283 115 T C 0.380 174.997 174.700 -0.139 0.000 1.012 115 T CA -0.499 61.465 62.100 -0.228 0.000 0.997 115 T CB 1.255 70.016 68.868 -0.179 0.000 1.136 115 T HN 0.675 nan 8.240 nan 0.000 0.551 116 Q N 0.067 119.813 119.800 -0.090 0.000 2.453 116 Q HA -0.184 4.156 4.340 -0.000 0.000 0.294 116 Q C 1.174 177.147 176.000 -0.046 0.000 1.295 116 Q CA 0.665 56.435 55.803 -0.054 0.000 0.853 116 Q CB -1.864 26.854 28.738 -0.034 0.000 1.193 116 Q HN 0.821 nan 8.270 nan 0.000 0.461 117 I N -2.096 118.441 120.570 -0.055 0.000 2.567 117 I HA -0.205 3.965 4.170 -0.000 0.000 0.257 117 I C 1.730 177.830 176.117 -0.028 0.000 1.184 117 I CA 1.716 62.995 61.300 -0.036 0.000 1.451 117 I CB -0.481 37.496 38.000 -0.040 0.000 1.089 117 I HN 0.214 nan 8.210 nan 0.000 0.441 118 D N 1.548 121.927 120.400 -0.035 0.000 2.378 118 D HA -0.145 4.495 4.640 -0.000 0.000 0.222 118 D C 1.853 178.135 176.300 -0.030 0.000 0.980 118 D CA 0.707 54.686 54.000 -0.036 0.000 0.907 118 D CB -0.012 40.759 40.800 -0.048 0.000 0.899 118 D HN 0.388 nan 8.370 nan 0.000 0.527 119 L N 0.184 121.393 121.223 -0.024 0.000 2.529 119 L HA 0.172 4.512 4.340 -0.000 0.000 0.223 119 L C 2.407 179.272 176.870 -0.009 0.000 1.113 119 L CA 0.267 55.098 54.840 -0.016 0.000 0.861 119 L CB -0.537 41.516 42.059 -0.010 0.000 1.012 119 L HN -0.036 nan 8.230 nan 0.000 0.461 120 R N 0.962 121.457 120.500 -0.009 0.000 2.105 120 R HA -0.185 4.155 4.340 -0.000 0.000 0.239 120 R C 1.610 177.905 176.300 -0.008 0.000 1.135 120 R CA 1.844 57.941 56.100 -0.005 0.000 0.967 120 R CB -0.071 30.226 30.300 -0.004 0.000 0.861 120 R HN 0.490 nan 8.270 nan 0.000 0.442 121 D N -0.446 119.947 120.400 -0.010 0.000 2.346 121 D HA -0.084 4.556 4.640 -0.000 0.000 0.206 121 D C 0.077 176.370 176.300 -0.011 0.000 1.001 121 D CA -0.004 53.990 54.000 -0.011 0.000 0.871 121 D CB -0.370 40.423 40.800 -0.012 0.000 0.943 121 D HN -0.047 nan 8.370 nan 0.000 0.518 122 D N 1.065 121.457 120.400 -0.013 0.000 2.412 122 D HA 0.051 4.691 4.640 -0.000 0.000 0.257 122 D C -1.551 174.744 176.300 -0.008 0.000 1.217 122 D CA -1.538 52.455 54.000 -0.012 0.000 0.897 122 D CB 1.492 42.283 40.800 -0.015 0.000 1.132 122 D HN -0.120 nan 8.370 nan 0.000 0.493 123 P HA -0.170 nan 4.420 nan 0.000 0.214 123 P C 1.299 178.597 177.300 -0.003 0.000 1.163 123 P CA 1.175 64.272 63.100 -0.005 0.000 0.889 123 P CB 0.145 31.842 31.700 -0.005 0.000 0.790 124 S N -0.872 114.826 115.700 -0.002 0.000 2.380 124 S HA -0.196 4.274 4.470 -0.000 0.000 0.229 124 S C 1.914 176.515 174.600 0.002 0.000 1.043 124 S CA 2.167 60.367 58.200 0.000 0.000 1.038 124 S CB -1.637 61.563 63.200 -0.000 0.000 0.872 124 S HN 0.321 nan 8.310 nan 0.000 0.456 125 T N 2.433 116.987 114.554 0.001 0.000 2.770 125 T HA 0.113 4.463 4.350 -0.000 0.000 0.263 125 T C 1.799 176.502 174.700 0.004 0.000 1.039 125 T CA 1.021 63.124 62.100 0.004 0.000 1.142 125 T CB -0.397 68.473 68.868 0.003 0.000 0.868 125 T HN 0.338 nan 8.240 nan 0.000 0.435 126 I N 1.936 122.506 120.570 0.001 0.000 2.208 126 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 126 I C 2.871 178.988 176.117 0.001 0.000 1.097 126 I CA 1.637 62.937 61.300 0.000 0.000 1.363 126 I CB -0.598 37.401 38.000 -0.003 0.000 1.051 126 I HN 0.480 nan 8.210 nan 0.000 0.413 127 E N 1.922 122.123 120.200 0.001 0.000 2.072 127 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 127 E C 2.015 178.618 176.600 0.004 0.000 0.985 127 E CA 1.015 57.416 56.400 0.002 0.000 0.801 127 E CB -0.311 29.390 29.700 0.002 0.000 0.750 127 E HN 0.463 nan 8.360 nan 0.000 0.452 128 K N 0.189 120.592 120.400 0.006 0.000 2.057 128 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 128 K C 2.144 178.750 176.600 0.010 0.000 1.050 128 K CA 1.009 57.301 56.287 0.008 0.000 0.935 128 K CB -0.118 32.388 32.500 0.011 0.000 0.715 128 K HN 0.054 nan 8.250 nan 0.000 0.439 129 L N 0.857 122.086 121.223 0.009 0.000 2.083 129 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 129 L C 2.318 179.192 176.870 0.006 0.000 1.083 129 L CA 1.569 56.414 54.840 0.010 0.000 0.752 129 L CB -0.687 41.377 42.059 0.008 0.000 0.899 129 L HN 0.147 nan 8.230 nan 0.000 0.433 130 A N -0.925 121.898 122.820 0.004 0.000 1.930 130 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 130 A C 2.121 179.707 177.584 0.003 0.000 1.175 130 A CA 1.295 53.334 52.037 0.002 0.000 0.627 130 A CB -0.425 18.575 19.000 0.001 0.000 0.815 130 A HN 0.370 nan 8.150 nan 0.000 0.443 131 K N 0.094 120.497 120.400 0.005 0.000 2.616 131 K HA -0.011 4.309 4.320 -0.000 0.000 0.192 131 K C -0.094 176.510 176.600 0.006 0.000 1.031 131 K CA 0.539 56.829 56.287 0.005 0.000 1.004 131 K CB -0.068 32.435 32.500 0.006 0.000 0.810 131 K HN 0.407 nan 8.250 nan 0.000 0.497 132 N N 0.382 119.086 118.700 0.007 0.000 2.232 132 N HA 0.023 4.763 4.740 -0.000 0.000 0.240 132 N C -0.902 174.612 175.510 0.006 0.000 1.307 132 N CA -0.043 53.012 53.050 0.008 0.000 0.859 132 N CB 0.983 39.477 38.487 0.011 0.000 1.260 132 N HN -0.114 nan 8.380 nan 0.000 0.501 133 K N 1.051 121.453 120.400 0.004 0.000 3.077 133 K HA -0.198 4.122 4.320 -0.000 0.000 0.264 133 K C -0.498 176.103 176.600 0.002 0.000 1.008 133 K CA 0.886 57.174 56.287 0.002 0.000 0.740 133 K CB -1.700 30.801 32.500 0.002 0.000 1.273 133 K HN 0.570 nan 8.250 nan 0.000 0.477 134 Q N 0.406 120.208 119.800 0.002 0.000 2.365 134 Q HA 0.414 4.754 4.340 -0.000 0.000 0.269 134 Q C -0.091 175.906 176.000 -0.004 0.000 1.061 134 Q CA -0.898 54.906 55.803 0.001 0.000 0.816 134 Q CB 2.323 31.067 28.738 0.009 0.000 1.325 134 Q HN 0.272 nan 8.270 nan 0.000 0.446 135 K N 0.783 121.175 120.400 -0.014 0.000 2.203 135 K HA 0.641 4.961 4.320 -0.000 0.000 0.251 135 K C -2.602 173.979 176.600 -0.031 0.000 0.944 135 K CA -1.900 54.374 56.287 -0.020 0.000 0.829 135 K CB 1.214 33.699 32.500 -0.026 0.000 1.125 135 K HN 0.201 nan 8.250 nan 0.000 0.430 136 P HA 0.048 nan 4.420 nan 0.000 0.268 136 P C -0.503 176.754 177.300 -0.071 0.000 1.205 136 P CA -0.311 62.772 63.100 -0.029 0.000 0.771 136 P CB 0.329 32.023 31.700 -0.011 0.000 0.858 137 I N 2.451 122.956 120.570 -0.108 0.000 2.683 137 I HA 0.018 4.188 4.170 -0.000 0.000 0.286 137 I C 1.573 177.605 176.117 -0.141 0.000 1.175 137 I CA 0.910 62.063 61.300 -0.246 0.000 1.429 137 I CB -0.343 37.382 38.000 -0.458 0.000 1.371 137 I HN 0.387 nan 8.210 nan 0.000 0.569 138 T N 3.704 118.158 114.554 -0.167 0.000 2.928 138 T HA 0.402 4.752 4.350 -0.000 0.000 0.284 138 T C -1.898 172.741 174.700 -0.102 0.000 1.008 138 T CA -1.901 60.145 62.100 -0.090 0.000 1.057 138 T CB 1.528 70.351 68.868 -0.074 0.000 1.018 138 T HN 0.321 nan 8.240 nan 0.000 0.493 139 P HA -0.109 nan 4.420 nan 0.000 0.217 139 P C 1.161 178.404 177.300 -0.095 0.000 1.148 139 P CA 1.035 64.144 63.100 0.015 0.000 0.828 139 P CB 0.110 31.888 31.700 0.129 0.000 0.783 140 E N -1.133 119.029 120.200 -0.063 0.000 2.031 140 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 140 E C 2.025 178.570 176.600 -0.092 0.000 0.994 140 E CA 1.705 58.070 56.400 -0.059 0.000 0.800 140 E CB -1.612 28.065 29.700 -0.038 0.000 0.752 140 E HN 0.223 nan 8.360 nan 0.000 0.447 141 T N 0.597 115.076 114.554 -0.126 0.000 2.788 141 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 141 T C 1.926 176.564 174.700 -0.104 0.000 1.044 141 T CA 1.355 63.382 62.100 -0.122 0.000 1.139 141 T CB -0.379 68.362 68.868 -0.212 0.000 0.867 141 T HN 0.277 nan 8.240 nan 0.000 0.454 142 A N 1.654 124.308 122.820 -0.277 0.000 1.898 142 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 142 A C 2.224 179.612 177.584 -0.326 0.000 1.181 142 A CA 1.475 53.306 52.037 -0.343 0.000 0.620 142 A CB -0.535 17.890 19.000 -0.959 0.000 0.819 142 A HN 0.543 nan 8.150 nan 0.000 0.442 143 E N -0.428 119.579 120.200 -0.322 0.000 2.110 143 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 143 E C 2.073 178.662 176.600 -0.019 0.000 0.988 143 E CA 1.403 57.748 56.400 -0.092 0.000 0.804 143 E CB -0.115 29.577 29.700 -0.013 0.000 0.745 143 E HN 0.676 nan 8.360 nan 0.000 0.458 144 K N 0.954 121.340 120.400 -0.024 0.000 2.026 144 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 144 K C 2.213 178.823 176.600 0.016 0.000 1.048 144 K CA 0.875 57.163 56.287 0.003 0.000 0.929 144 K CB -0.100 32.402 32.500 0.003 0.000 0.713 144 K HN 0.107 nan 8.250 nan 0.000 0.439 145 L N 1.028 122.271 121.223 0.033 0.000 2.083 145 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 145 L C 2.260 179.147 176.870 0.028 0.000 1.083 145 L CA 2.089 56.933 54.840 0.007 0.000 0.752 145 L CB -1.116 40.927 42.059 -0.027 0.000 0.899 145 L HN 0.353 nan 8.230 nan 0.000 0.433 146 A N -0.115 122.745 122.820 0.066 0.000 1.972 146 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 146 A C 2.322 179.950 177.584 0.074 0.000 1.169 146 A CA 1.259 53.368 52.037 0.120 0.000 0.635 146 A CB -0.432 18.669 19.000 0.168 0.000 0.810 146 A HN 0.438 nan 8.150 nan 0.000 0.446 147 R N -0.205 120.322 120.500 0.045 0.000 2.070 147 R HA -0.112 4.228 4.340 -0.000 0.000 0.233 147 R C 1.648 177.964 176.300 0.027 0.000 1.137 147 R CA 1.571 57.688 56.100 0.027 0.000 0.945 147 R CB -0.471 29.840 30.300 0.019 0.000 0.845 147 R HN 0.511 nan 8.270 nan 0.000 0.430 148 D N 0.707 121.121 120.400 0.024 0.000 2.178 148 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 148 D C 1.651 177.974 176.300 0.038 0.000 0.980 148 D CA 1.097 55.109 54.000 0.019 0.000 0.842 148 D CB 0.059 40.860 40.800 0.002 0.000 0.948 148 D HN 0.237 nan 8.370 nan 0.000 0.472 149 L N 0.411 121.676 121.223 0.071 0.000 2.611 149 L HA 0.045 4.385 4.340 -0.000 0.000 0.229 149 L C 0.049 177.044 176.870 0.209 0.000 1.137 149 L CA -0.082 54.842 54.840 0.140 0.000 0.901 149 L CB 0.030 42.195 42.059 0.176 0.000 1.098 149 L HN -0.174 nan 8.230 nan 0.000 0.456 150 K N -0.242 120.212 120.400 0.091 0.000 3.150 150 K HA -0.163 4.157 4.320 -0.000 0.000 0.267 150 K C 0.085 176.586 176.600 -0.166 0.000 1.028 150 K CA 0.855 57.147 56.287 0.009 0.000 0.753 150 K CB -2.050 30.473 32.500 0.038 0.000 1.288 150 K HN 0.321 nan 8.250 nan 0.000 0.473 151 A N -0.134 122.569 122.820 -0.196 0.000 2.316 151 A HA 0.474 4.794 4.320 -0.000 0.000 0.284 151 A C 1.707 179.089 177.584 -0.336 0.000 1.115 151 A CA -0.224 51.477 52.037 -0.559 0.000 0.812 151 A CB 0.815 19.745 19.000 -0.116 0.000 1.064 151 A HN 0.022 nan 8.150 nan 0.000 0.489 152 V N 0.896 120.577 119.914 -0.389 0.000 2.343 152 V HA -0.053 4.067 4.120 -0.000 0.000 0.247 152 V C 1.092 177.128 176.094 -0.097 0.000 1.051 152 V CA 2.383 64.565 62.300 -0.196 0.000 1.036 152 V CB -0.828 30.894 31.823 -0.168 0.000 0.654 152 V HN 0.872 nan 8.190 nan 0.000 0.451 153 K N -2.456 117.908 120.400 -0.061 0.000 2.660 153 K HA 0.283 4.603 4.320 -0.000 0.000 0.285 153 K C -2.003 174.649 176.600 0.086 0.000 0.997 153 K CA -0.745 55.549 56.287 0.011 0.000 0.861 153 K CB 1.706 34.192 32.500 -0.024 0.000 1.469 153 K HN -0.028 nan 8.250 nan 0.000 0.395 154 Y N 2.584 122.893 120.300 0.015 0.000 2.360 154 Y HA 0.608 5.158 4.550 -0.000 0.000 0.337 154 Y C -1.070 174.839 175.900 0.015 0.000 1.039 154 Y CA -0.410 57.721 58.100 0.053 0.000 1.109 154 Y CB 1.291 39.811 38.460 0.101 0.000 1.201 154 Y HN 0.304 nan 8.280 nan 0.000 0.458 155 V N 3.131 122.502 119.914 -0.905 0.000 3.049 155 V HA 0.774 4.894 4.120 -0.000 0.000 0.309 155 V C -1.395 174.130 176.094 -0.948 0.000 1.148 155 V CA -0.987 60.859 62.300 -0.756 0.000 0.990 155 V CB 1.804 33.391 31.823 -0.393 0.000 1.039 155 V HN 0.896 nan 8.190 nan 0.000 0.430 156 E N 2.060 121.903 120.200 -0.594 0.000 2.416 156 E HA 0.898 5.248 4.350 -0.000 0.000 0.273 156 E C -0.825 175.629 176.600 -0.243 0.000 0.935 156 E CA -0.679 55.479 56.400 -0.403 0.000 0.784 156 E CB 2.392 31.953 29.700 -0.231 0.000 1.301 156 E HN 1.628 nan 8.360 nan 0.000 0.454 157 C N -0.841 118.342 119.300 -0.194 0.000 3.295 157 C HA 0.836 5.296 4.460 -0.000 0.000 0.341 157 C C -1.064 173.868 174.990 -0.097 0.000 1.418 157 C CA -0.714 58.227 59.018 -0.129 0.000 1.240 157 C CB 1.127 28.789 27.740 -0.130 0.000 1.562 157 C HN 0.736 nan 8.230 nan 0.000 0.457 158 S N -0.006 115.659 115.700 -0.058 0.000 2.659 158 S HA 0.656 5.126 4.470 -0.000 0.000 0.312 158 S C 0.697 175.289 174.600 -0.012 0.000 1.114 158 S CA 0.308 58.483 58.200 -0.042 0.000 1.063 158 S CB 1.377 64.553 63.200 -0.040 0.000 0.996 158 S HN 2.107 nan 8.310 nan 0.000 0.478 159 A N 5.245 128.065 122.820 -0.001 0.000 2.015 159 A HA 0.126 4.446 4.320 -0.000 0.000 0.219 159 A C 1.801 179.423 177.584 0.063 0.000 1.163 159 A CA 0.865 52.928 52.037 0.044 0.000 0.646 159 A CB -0.538 18.491 19.000 0.048 0.000 0.806 159 A HN 0.832 nan 8.150 nan 0.000 0.448 160 L N -0.450 120.780 121.223 0.012 0.000 1.973 160 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 160 L C 2.986 179.832 176.870 -0.040 0.000 1.073 160 L CA 2.001 56.811 54.840 -0.049 0.000 0.746 160 L CB -0.690 41.282 42.059 -0.146 0.000 0.891 160 L HN 0.605 nan 8.230 nan 0.000 0.433 161 T N -4.073 110.457 114.554 -0.041 0.000 3.113 161 T HA -0.047 4.303 4.350 -0.000 0.000 0.256 161 T C 1.074 175.779 174.700 0.008 0.000 1.131 161 T CA 0.343 62.428 62.100 -0.025 0.000 1.074 161 T CB 0.184 69.032 68.868 -0.034 0.000 0.944 161 T HN 0.413 nan 8.240 nan 0.000 0.516 162 Q N -0.310 119.504 119.800 0.024 0.000 2.362 162 Q HA -0.164 4.176 4.340 -0.000 0.000 0.220 162 Q C -0.571 175.446 176.000 0.028 0.000 0.713 162 Q CA 0.831 56.661 55.803 0.045 0.000 1.345 162 Q CB -1.391 27.384 28.738 0.061 0.000 1.570 162 Q HN 0.636 nan 8.270 nan 0.000 0.701 163 K N 0.136 120.538 120.400 0.004 0.000 2.436 163 K HA 0.183 4.503 4.320 -0.000 0.000 0.282 163 K C 1.195 177.783 176.600 -0.019 0.000 1.044 163 K CA 0.901 57.184 56.287 -0.007 0.000 1.028 163 K CB 0.260 32.750 32.500 -0.017 0.000 0.919 163 K HN 0.404 nan 8.250 nan 0.000 0.474 164 G N 2.609 111.399 108.800 -0.018 0.000 2.189 164 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.267 164 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.267 164 G C 0.723 175.598 174.900 -0.042 0.000 0.975 164 G CA 0.383 45.457 45.100 -0.043 0.000 0.644 164 G HN 0.629 nan 8.290 nan 0.000 0.537 165 L N 0.152 121.380 121.223 0.009 0.000 1.970 165 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 165 L C 2.859 179.796 176.870 0.111 0.000 1.071 165 L CA 2.753 57.631 54.840 0.062 0.000 0.751 165 L CB -0.443 41.700 42.059 0.140 0.000 0.889 165 L HN 0.421 nan 8.230 nan 0.000 0.432 166 K N -0.128 120.365 120.400 0.155 0.000 2.113 166 K HA -0.293 4.027 4.320 -0.000 0.000 0.208 166 K C 1.849 178.501 176.600 0.087 0.000 1.047 166 K CA 2.097 58.502 56.287 0.197 0.000 0.928 166 K CB -0.143 32.455 32.500 0.164 0.000 0.716 166 K HN 0.285 nan 8.250 nan 0.000 0.446 167 N N 0.393 119.100 118.700 0.012 0.000 2.069 167 N HA -0.187 4.553 4.740 -0.000 0.000 0.191 167 N C 1.671 177.111 175.510 -0.116 0.000 1.031 167 N CA 1.479 54.503 53.050 -0.044 0.000 0.852 167 N CB -0.370 38.080 38.487 -0.062 0.000 1.018 167 N HN 0.117 nan 8.380 nan 0.000 0.423 168 V N -0.438 119.352 119.914 -0.206 0.000 2.324 168 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 168 V C 1.657 177.476 176.094 -0.460 0.000 1.060 168 V CA 1.902 63.977 62.300 -0.374 0.000 1.042 168 V CB -0.693 30.811 31.823 -0.531 0.000 0.650 168 V HN 0.314 nan 8.190 nan 0.000 0.450 169 F N 0.542 120.307 119.950 -0.307 0.000 2.206 169 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 169 F C 2.334 178.031 175.800 -0.172 0.000 1.090 169 F CA 1.672 59.467 58.000 -0.341 0.000 1.323 169 F CB -0.603 37.942 39.000 -0.759 0.000 1.028 169 F HN 0.229 nan 8.300 nan 0.000 0.492 170 D N 0.203 120.620 120.400 0.028 0.000 2.117 170 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 170 D C 2.101 178.381 176.300 -0.033 0.000 0.987 170 D CA 1.144 55.153 54.000 0.014 0.000 0.829 170 D CB -0.254 40.553 40.800 0.011 0.000 0.961 170 D HN 0.278 nan 8.370 nan 0.000 0.460 171 E N 0.625 120.781 120.200 -0.073 0.000 2.150 171 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 171 E C 2.077 178.624 176.600 -0.087 0.000 0.985 171 E CA 0.505 56.854 56.400 -0.085 0.000 0.814 171 E CB -0.093 29.540 29.700 -0.111 0.000 0.752 171 E HN 0.188 nan 8.360 nan 0.000 0.466 172 A N 1.275 124.028 122.820 -0.111 0.000 1.902 172 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 172 A C 2.289 179.853 177.584 -0.033 0.000 1.181 172 A CA 0.967 52.952 52.037 -0.087 0.000 0.623 172 A CB -0.567 18.358 19.000 -0.125 0.000 0.818 172 A HN 0.147 nan 8.150 nan 0.000 0.443 173 I N -0.368 120.192 120.570 -0.017 0.000 2.179 173 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 173 I C 2.396 178.482 176.117 -0.053 0.000 1.088 173 I CA 1.090 62.374 61.300 -0.028 0.000 1.357 173 I CB -0.393 37.584 38.000 -0.038 0.000 1.051 173 I HN 0.292 nan 8.210 nan 0.000 0.409 174 L N 0.643 121.834 121.223 -0.053 0.000 2.013 174 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 174 L C 2.876 179.722 176.870 -0.040 0.000 1.073 174 L CA 1.576 56.385 54.840 -0.051 0.000 0.753 174 L CB -0.792 41.239 42.059 -0.046 0.000 0.890 174 L HN 0.276 nan 8.230 nan 0.000 0.432 175 A N -0.125 122.672 122.820 -0.039 0.000 1.902 175 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 175 A C 2.533 180.108 177.584 -0.016 0.000 1.181 175 A CA 1.760 53.777 52.037 -0.033 0.000 0.623 175 A CB -0.715 18.260 19.000 -0.041 0.000 0.818 175 A HN 0.424 nan 8.150 nan 0.000 0.443 176 A N -0.859 121.955 122.820 -0.011 0.000 1.902 176 A HA 0.158 4.478 4.320 -0.000 0.000 0.217 176 A C 0.909 178.503 177.584 0.016 0.000 1.181 176 A CA 0.825 52.866 52.037 0.007 0.000 0.623 176 A CB -0.508 18.502 19.000 0.017 0.000 0.818 176 A HN 0.381 nan 8.150 nan 0.000 0.443 177 L N -0.099 121.124 121.223 -0.000 0.000 2.417 177 L HA 0.483 4.823 4.340 -0.000 0.000 0.268 177 L C 0.280 177.156 176.870 0.010 0.000 1.158 177 L CA 0.375 55.221 54.840 0.011 0.000 0.819 177 L CB 0.747 42.792 42.059 -0.022 0.000 1.112 177 L HN 0.726 nan 8.230 nan 0.000 0.458 178 E N 0.000 120.213 120.200 0.022 0.000 2.725 178 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 178 E CA 0.000 56.410 56.400 0.016 0.000 0.976 178 E CB 0.000 29.708 29.700 0.014 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440