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 1g8i_1_B DATA FIRST_RESID 3 DATA SEQUENCE KSNSKLKPEV VEELTRKTYF TEKEVQQWYK GFIKDCPSGQ LDAAGFQKIY DATA SEQUENCE KQFFPFGDPT KFATFVFNVF DENKDGRIEF SEFIQALSVT SRGTLDEKLR DATA SEQUENCE WAFKLYDLDN DGYITRNEML DIVDAIYQMV GNTVELPEEE NTPEKRVDRI DATA SEQUENCE FAMMDKNADG KLTLQEFQEG SKADPSIVQA LSLYDG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.651 176.600 0.085 0.000 0.988 3 K CA 0.000 56.324 56.287 0.062 0.000 0.838 3 K CB 0.000 32.530 32.500 0.050 0.000 1.064 4 S N 0.029 115.797 115.700 0.112 0.000 2.261 4 S HA -0.228 4.241 4.470 -0.003 0.000 0.247 4 S C 0.604 175.335 174.600 0.219 0.000 1.195 4 S CA 3.354 61.651 58.200 0.162 0.000 1.464 4 S CB -1.272 62.014 63.200 0.142 0.000 1.835 4 S HN 2.296 nan 8.310 nan 0.000 0.598 5 N N 0.591 119.392 118.700 0.169 0.000 2.241 5 N HA 0.454 5.192 4.740 -0.003 0.000 0.238 5 N C -0.197 175.420 175.510 0.179 0.000 1.244 5 N CA 0.408 53.555 53.050 0.161 0.000 0.880 5 N CB 1.004 39.517 38.487 0.043 0.000 1.179 5 N HN 0.308 nan 8.380 nan 0.000 0.513 6 S N 0.314 116.128 115.700 0.190 0.000 2.707 6 S HA 0.241 4.710 4.470 -0.003 0.000 0.276 6 S C -0.012 174.693 174.600 0.175 0.000 1.179 6 S CA -0.809 57.476 58.200 0.142 0.000 0.992 6 S CB 0.655 63.902 63.200 0.079 0.000 1.030 6 S HN 0.288 nan 8.310 nan 0.000 0.554 7 K N 1.901 122.364 120.400 0.104 0.000 2.484 7 K HA 0.056 4.374 4.320 -0.003 0.000 0.280 7 K C -0.513 176.055 176.600 -0.054 0.000 1.013 7 K CA 0.021 56.339 56.287 0.052 0.000 1.029 7 K CB -0.127 32.392 32.500 0.031 0.000 0.902 7 K HN 0.572 nan 8.250 nan 0.000 0.481 8 L N 4.523 125.630 121.223 -0.193 0.000 2.462 8 L HA 0.084 4.422 4.340 -0.003 0.000 0.272 8 L C 0.794 177.606 176.870 -0.097 0.000 1.166 8 L CA 0.046 54.751 54.840 -0.225 0.000 0.880 8 L CB 0.167 42.028 42.059 -0.330 0.000 1.142 8 L HN 0.629 nan 8.230 nan 0.000 0.473 9 K N 5.620 125.982 120.400 -0.063 0.000 2.355 9 K HA 0.092 4.411 4.320 -0.003 0.000 0.270 9 K C -1.308 175.276 176.600 -0.027 0.000 1.003 9 K CA -1.204 55.064 56.287 -0.031 0.000 0.957 9 K CB 0.982 33.472 32.500 -0.017 0.000 0.939 9 K HN 0.263 nan 8.250 nan 0.000 0.482 10 P HA -0.270 nan 4.420 nan 0.000 0.216 10 P C 0.632 177.928 177.300 -0.007 0.000 1.154 10 P CA 1.611 64.706 63.100 -0.009 0.000 0.865 10 P CB -0.018 31.680 31.700 -0.003 0.000 0.789 11 E N -0.114 120.082 120.200 -0.007 0.000 2.338 11 E HA -0.064 4.284 4.350 -0.003 0.000 0.197 11 E C 1.843 178.439 176.600 -0.006 0.000 1.007 11 E CA 0.832 57.230 56.400 -0.005 0.000 0.849 11 E CB -0.952 28.746 29.700 -0.004 0.000 0.774 11 E HN 0.129 nan 8.360 nan 0.000 0.506 12 V N 0.919 120.826 119.914 -0.011 0.000 2.500 12 V HA -0.122 3.997 4.120 -0.003 0.000 0.243 12 V C 2.447 178.537 176.094 -0.006 0.000 1.039 12 V CA 0.815 63.107 62.300 -0.012 0.000 1.053 12 V CB 0.252 32.059 31.823 -0.027 0.000 0.695 12 V HN 0.104 nan 8.190 nan 0.000 0.463 13 V N 0.176 120.082 119.914 -0.012 0.000 2.427 13 V HA -0.195 3.924 4.120 -0.003 0.000 0.248 13 V C 2.637 178.743 176.094 0.021 0.000 1.051 13 V CA 2.112 64.416 62.300 0.006 0.000 1.048 13 V CB -0.381 31.441 31.823 -0.001 0.000 0.666 13 V HN 0.585 nan 8.190 nan 0.000 0.456 14 E N 0.172 120.378 120.200 0.010 0.000 2.106 14 E HA -0.241 4.108 4.350 -0.003 0.000 0.192 14 E C 2.206 178.809 176.600 0.006 0.000 0.984 14 E CA 1.533 57.939 56.400 0.011 0.000 0.806 14 E CB 0.014 29.716 29.700 0.005 0.000 0.750 14 E HN 0.743 nan 8.360 nan 0.000 0.458 15 E N 0.169 120.369 120.200 0.001 0.000 2.072 15 E HA -0.112 4.236 4.350 -0.003 0.000 0.190 15 E C 2.443 179.038 176.600 -0.009 0.000 0.982 15 E CA 0.582 56.977 56.400 -0.008 0.000 0.803 15 E CB 0.001 29.695 29.700 -0.011 0.000 0.755 15 E HN 0.262 nan 8.360 nan 0.000 0.453 16 L N 0.406 121.633 121.223 0.007 0.000 2.141 16 L HA -0.110 4.229 4.340 -0.003 0.000 0.209 16 L C 2.528 179.423 176.870 0.041 0.000 1.094 16 L CA 1.214 56.062 54.840 0.013 0.000 0.763 16 L CB -0.337 41.749 42.059 0.046 0.000 0.908 16 L HN 0.180 nan 8.230 nan 0.000 0.437 17 T N -0.916 113.670 114.554 0.054 0.000 2.857 17 T HA -0.182 4.166 4.350 -0.003 0.000 0.266 17 T C 1.995 176.705 174.700 0.017 0.000 1.048 17 T CA 1.045 63.188 62.100 0.073 0.000 1.139 17 T CB -0.142 68.771 68.868 0.075 0.000 0.874 17 T HN 0.253 nan 8.240 nan 0.000 0.455 18 R N 1.072 121.567 120.500 -0.009 0.000 2.235 18 R HA 0.072 4.411 4.340 -0.003 0.000 0.213 18 R C 1.661 177.910 176.300 -0.086 0.000 1.059 18 R CA 1.017 57.092 56.100 -0.042 0.000 0.997 18 R CB 0.087 30.368 30.300 -0.031 0.000 0.884 18 R HN 0.223 nan 8.270 nan 0.000 0.462 19 K N -0.090 120.261 120.400 -0.082 0.000 2.358 19 K HA 0.060 4.378 4.320 -0.003 0.000 0.197 19 K C -0.073 176.420 176.600 -0.179 0.000 1.025 19 K CA 0.497 56.712 56.287 -0.120 0.000 1.104 19 K CB 1.177 33.624 32.500 -0.088 0.000 0.855 19 K HN 0.242 nan 8.250 nan 0.000 0.531 20 T N -3.819 110.633 114.554 -0.170 0.000 2.864 20 T HA 0.257 4.606 4.350 -0.003 0.000 0.289 20 T C 0.190 174.672 174.700 -0.363 0.000 1.082 20 T CA -0.761 61.205 62.100 -0.224 0.000 1.009 20 T CB 0.550 69.467 68.868 0.082 0.000 1.234 20 T HN 0.005 nan 8.240 nan 0.000 0.526 21 Y N -0.317 119.797 120.300 -0.310 0.000 2.470 21 Y HA 0.407 4.955 4.550 -0.003 0.000 0.302 21 Y C -0.052 175.639 175.900 -0.348 0.000 1.194 21 Y CA -0.774 57.141 58.100 -0.308 0.000 1.271 21 Y CB -0.320 37.938 38.460 -0.337 0.000 1.092 21 Y HN 0.396 nan 8.280 nan 0.000 0.513 22 F N -0.340 119.679 119.950 0.115 0.000 2.403 22 F HA 0.370 4.896 4.527 -0.002 0.000 0.326 22 F C 0.966 176.837 175.800 0.118 0.000 1.081 22 F CA -1.505 56.581 58.000 0.142 0.000 1.041 22 F CB 0.746 39.835 39.000 0.149 0.000 1.234 22 F HN -0.220 nan 8.300 nan 0.000 0.503 23 T N -2.624 112.138 114.554 0.347 0.000 2.824 23 T HA 0.210 4.558 4.350 -0.003 0.000 0.277 23 T C 1.008 175.832 174.700 0.207 0.000 0.975 23 T CA -0.561 61.669 62.100 0.217 0.000 0.966 23 T CB 1.186 70.159 68.868 0.175 0.000 1.054 23 T HN 0.784 nan 8.240 nan 0.000 0.533 24 E N 0.314 120.598 120.200 0.139 0.000 2.085 24 E HA -0.210 4.138 4.350 -0.003 0.000 0.194 24 E C 2.052 178.721 176.600 0.115 0.000 0.994 24 E CA 1.207 57.676 56.400 0.115 0.000 0.801 24 E CB -0.087 29.659 29.700 0.076 0.000 0.743 24 E HN 0.712 nan 8.360 nan 0.000 0.453 25 K N 0.216 120.681 120.400 0.108 0.000 2.097 25 K HA -0.177 4.141 4.320 -0.003 0.000 0.206 25 K C 1.940 178.605 176.600 0.108 0.000 1.049 25 K CA 1.574 57.915 56.287 0.090 0.000 0.933 25 K CB 0.078 32.623 32.500 0.075 0.000 0.717 25 K HN 0.190 nan 8.250 nan 0.000 0.442 26 E N -0.159 120.143 120.200 0.170 0.000 2.072 26 E HA -0.140 4.209 4.350 -0.003 0.000 0.190 26 E C 1.955 178.680 176.600 0.209 0.000 0.982 26 E CA 1.064 57.589 56.400 0.209 0.000 0.803 26 E CB 0.123 30.069 29.700 0.409 0.000 0.755 26 E HN 0.060 nan 8.360 nan 0.000 0.453 27 V N 1.749 121.793 119.914 0.217 0.000 2.343 27 V HA -0.272 3.846 4.120 -0.003 0.000 0.247 27 V C 2.360 178.614 176.094 0.266 0.000 1.051 27 V CA 1.640 64.088 62.300 0.248 0.000 1.036 27 V CB -0.445 31.512 31.823 0.223 0.000 0.654 27 V HN 0.269 nan 8.190 nan 0.000 0.451 28 Q N -0.461 119.429 119.800 0.149 0.000 2.119 28 Q HA -0.232 4.106 4.340 -0.003 0.000 0.201 28 Q C 2.269 178.326 176.000 0.095 0.000 0.972 28 Q CA 1.598 57.461 55.803 0.099 0.000 0.847 28 Q CB -0.287 28.487 28.738 0.061 0.000 0.903 28 Q HN 0.705 nan 8.270 nan 0.000 0.433 29 Q N -0.799 119.034 119.800 0.054 0.000 2.084 29 Q HA -0.166 4.173 4.340 -0.003 0.000 0.202 29 Q C 1.838 177.796 176.000 -0.069 0.000 0.978 29 Q CA 1.280 57.049 55.803 -0.057 0.000 0.844 29 Q CB -0.167 28.473 28.738 -0.164 0.000 0.898 29 Q HN 0.415 nan 8.270 nan 0.000 0.426 30 W N -0.809 120.555 121.300 0.106 0.000 2.388 30 W HA -0.204 4.454 4.660 -0.003 0.000 0.294 30 W C 2.051 178.718 176.519 0.246 0.000 1.212 30 W CA 0.812 58.288 57.345 0.218 0.000 1.271 30 W CB -0.201 29.396 29.460 0.228 0.000 1.126 30 W HN 0.233 nan 8.180 nan 0.000 0.535 31 Y N 1.622 121.936 120.300 0.023 0.000 2.200 31 Y HA -0.251 4.298 4.550 -0.002 0.000 0.290 31 Y C 2.494 178.295 175.900 -0.164 0.000 1.137 31 Y CA 2.210 59.966 58.100 -0.573 0.000 1.163 31 Y CB -0.714 37.223 38.460 -0.872 0.000 0.988 31 Y HN -0.108 nan 8.280 nan 0.000 0.518 32 K N -0.467 119.893 120.400 -0.068 0.000 2.032 32 K HA -0.153 4.166 4.320 -0.003 0.000 0.209 32 K C 2.314 178.843 176.600 -0.118 0.000 1.048 32 K CA 1.774 57.986 56.287 -0.125 0.000 0.927 32 K CB -0.817 31.649 32.500 -0.057 0.000 0.712 32 K HN 0.426 nan 8.250 nan 0.000 0.441 33 G N 0.263 109.045 108.800 -0.030 0.000 2.402 33 G HA2 -0.260 3.699 3.960 -0.003 0.000 0.216 33 G HA3 -0.260 3.699 3.960 -0.003 0.000 0.216 33 G C 1.336 176.264 174.900 0.046 0.000 1.162 33 G CA 0.604 45.709 45.100 0.009 0.000 0.777 33 G HN 0.398 nan 8.290 nan 0.000 0.539 34 F N 1.401 121.304 119.950 -0.079 0.000 2.095 34 F HA -0.075 4.451 4.527 -0.002 0.000 0.298 34 F C 2.392 178.040 175.800 -0.254 0.000 1.104 34 F CA 1.144 59.038 58.000 -0.177 0.000 1.232 34 F CB 0.029 38.952 39.000 -0.128 0.000 0.987 34 F HN 0.006 nan 8.300 nan 0.000 0.475 35 I N 1.466 121.871 120.570 -0.276 0.000 2.394 35 I HA -0.236 3.933 4.170 -0.003 0.000 0.251 35 I C 2.312 178.269 176.117 -0.267 0.000 1.136 35 I CA 1.516 62.593 61.300 -0.372 0.000 1.425 35 I CB -1.521 36.157 38.000 -0.537 0.000 1.079 35 I HN 0.335 nan 8.210 nan 0.000 0.425 36 K N 0.817 121.094 120.400 -0.204 0.000 2.001 36 K HA -0.153 4.165 4.320 -0.003 0.000 0.208 36 K C 1.344 177.855 176.600 -0.147 0.000 1.048 36 K CA 1.552 57.752 56.287 -0.146 0.000 0.932 36 K CB -0.400 32.037 32.500 -0.105 0.000 0.715 36 K HN 0.111 nan 8.250 nan 0.000 0.437 37 D N 0.487 120.791 120.400 -0.159 0.000 2.264 37 D HA -0.043 4.595 4.640 -0.003 0.000 0.208 37 D C 0.100 176.270 176.300 -0.217 0.000 0.966 37 D CA 0.725 54.633 54.000 -0.152 0.000 0.864 37 D CB -0.005 40.726 40.800 -0.115 0.000 0.933 37 D HN 0.218 nan 8.370 nan 0.000 0.499 38 C N 0.968 120.066 119.300 -0.338 0.000 3.164 38 C HA 0.230 4.688 4.460 -0.003 0.000 0.250 38 C C -1.532 173.284 174.990 -0.290 0.000 1.151 38 C CA -1.332 57.470 59.018 -0.360 0.000 1.449 38 C CB 1.446 28.808 27.740 -0.630 0.000 1.825 38 C HN 0.066 nan 8.230 nan 0.000 0.478 39 P HA -0.183 nan 4.420 nan 0.000 0.216 39 P C 1.788 179.029 177.300 -0.099 0.000 1.150 39 P CA 1.929 64.951 63.100 -0.130 0.000 0.843 39 P CB 0.146 31.792 31.700 -0.089 0.000 0.787 40 S N -1.674 113.977 115.700 -0.082 0.000 2.447 40 S HA 0.051 4.519 4.470 -0.003 0.000 0.233 40 S C 1.775 176.375 174.600 -0.001 0.000 1.006 40 S CA 1.005 59.186 58.200 -0.031 0.000 0.957 40 S CB -1.510 61.682 63.200 -0.015 0.000 0.773 40 S HN 0.317 nan 8.310 nan 0.000 0.507 41 G N 0.071 108.841 108.800 -0.051 0.000 2.143 41 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.249 41 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.249 41 G C -0.225 174.803 174.900 0.214 0.000 0.981 41 G CA 0.220 45.379 45.100 0.100 0.000 0.665 41 G HN 0.652 nan 8.290 nan 0.000 0.528 42 Q N -0.637 119.203 119.800 0.066 0.000 2.303 42 Q HA 0.610 4.949 4.340 -0.003 0.000 0.267 42 Q C -0.750 175.288 176.000 0.064 0.000 1.011 42 Q CA -0.809 55.072 55.803 0.129 0.000 0.740 42 Q CB 2.246 31.052 28.738 0.113 0.000 1.250 42 Q HN 0.264 nan 8.270 nan 0.000 0.458 43 L N 4.153 125.449 121.223 0.122 0.000 2.265 43 L HA 0.339 4.678 4.340 -0.003 0.000 0.288 43 L C -0.506 176.543 176.870 0.299 0.000 1.058 43 L CA -0.092 54.827 54.840 0.131 0.000 0.809 43 L CB 0.435 42.591 42.059 0.163 0.000 1.179 43 L HN 0.555 nan 8.230 nan 0.000 0.429 44 D N 3.667 124.209 120.400 0.238 0.000 2.432 44 D HA 0.344 4.983 4.640 -0.003 0.000 0.258 44 D C 0.984 177.376 176.300 0.152 0.000 1.146 44 D CA -0.038 54.093 54.000 0.219 0.000 1.015 44 D CB 0.919 41.759 40.800 0.065 0.000 1.107 44 D HN 0.544 nan 8.370 nan 0.000 0.529 45 A N 0.691 123.299 122.820 -0.353 0.000 1.903 45 A HA -0.136 4.183 4.320 -0.003 0.000 0.219 45 A C 2.199 179.731 177.584 -0.086 0.000 1.191 45 A CA 3.266 54.957 52.037 -0.577 0.000 0.638 45 A CB -1.460 17.127 19.000 -0.688 0.000 0.823 45 A HN 0.781 nan 8.150 nan 0.000 0.451 46 A N -0.833 121.956 122.820 -0.051 0.000 1.908 46 A HA 0.080 4.399 4.320 -0.003 0.000 0.218 46 A C 2.444 180.075 177.584 0.079 0.000 1.181 46 A CA 2.133 54.178 52.037 0.013 0.000 0.627 46 A CB -1.413 17.584 19.000 -0.005 0.000 0.818 46 A HN 0.829 nan 8.150 nan 0.000 0.445 47 G N -1.719 107.148 108.800 0.112 0.000 2.402 47 G HA2 -0.187 3.772 3.960 -0.003 0.000 0.216 47 G HA3 -0.187 3.772 3.960 -0.003 0.000 0.216 47 G C 1.495 176.524 174.900 0.214 0.000 1.162 47 G CA 0.974 46.152 45.100 0.130 0.000 0.777 47 G HN 0.479 nan 8.290 nan 0.000 0.539 48 F N 0.961 121.004 119.950 0.155 0.000 2.134 48 F HA -0.106 4.420 4.527 -0.003 0.000 0.299 48 F C 2.886 178.821 175.800 0.226 0.000 1.097 48 F CA 2.016 60.144 58.000 0.213 0.000 1.264 48 F CB 0.046 39.278 39.000 0.387 0.000 1.001 48 F HN 0.228 nan 8.300 nan 0.000 0.479 49 Q N 0.474 120.442 119.800 0.280 0.000 2.226 49 Q HA -0.241 4.098 4.340 -0.003 0.000 0.204 49 Q C 2.184 178.277 176.000 0.155 0.000 0.975 49 Q CA 1.331 57.259 55.803 0.208 0.000 0.866 49 Q CB -0.133 28.691 28.738 0.142 0.000 0.915 49 Q HN 0.401 nan 8.270 nan 0.000 0.440 50 K N 0.236 120.701 120.400 0.108 0.000 2.103 50 K HA -0.143 4.175 4.320 -0.003 0.000 0.207 50 K C 1.954 178.600 176.600 0.077 0.000 1.048 50 K CA 1.327 57.661 56.287 0.079 0.000 0.930 50 K CB -0.072 32.461 32.500 0.056 0.000 0.716 50 K HN 0.292 nan 8.250 nan 0.000 0.444 51 I N -0.279 120.302 120.570 0.018 0.000 2.179 51 I HA -0.309 3.860 4.170 -0.003 0.000 0.242 51 I C 1.880 178.022 176.117 0.041 0.000 1.088 51 I CA 1.457 62.741 61.300 -0.026 0.000 1.357 51 I CB -0.408 37.416 38.000 -0.293 0.000 1.051 51 I HN 0.174 nan 8.210 nan 0.000 0.409 52 Y N 1.427 121.759 120.300 0.054 0.000 2.200 52 Y HA -0.204 4.345 4.550 -0.003 0.000 0.290 52 Y C 2.543 178.641 175.900 0.329 0.000 1.137 52 Y CA 1.402 59.645 58.100 0.239 0.000 1.163 52 Y CB -0.319 38.268 38.460 0.211 0.000 0.988 52 Y HN 0.049 nan 8.280 nan 0.000 0.518 53 K N 0.159 120.761 120.400 0.336 0.000 2.113 53 K HA -0.259 4.060 4.320 -0.003 0.000 0.208 53 K C 1.824 178.496 176.600 0.119 0.000 1.047 53 K CA 1.831 58.244 56.287 0.211 0.000 0.928 53 K CB -0.352 32.217 32.500 0.114 0.000 0.716 53 K HN 0.492 nan 8.250 nan 0.000 0.446 54 Q N -0.340 119.525 119.800 0.109 0.000 2.224 54 Q HA -0.086 4.252 4.340 -0.003 0.000 0.203 54 Q C 1.547 177.417 176.000 -0.215 0.000 0.970 54 Q CA 1.148 56.918 55.803 -0.056 0.000 0.865 54 Q CB -0.014 28.678 28.738 -0.075 0.000 0.922 54 Q HN 0.325 nan 8.270 nan 0.000 0.445 55 F N -1.228 118.596 119.950 -0.209 0.000 2.505 55 F HA 0.124 4.650 4.527 -0.002 0.000 0.289 55 F C 0.394 175.758 175.800 -0.727 0.000 1.101 55 F CA 0.132 57.838 58.000 -0.489 0.000 1.446 55 F CB 0.560 39.167 39.000 -0.654 0.000 1.123 55 F HN -0.132 nan 8.300 nan 0.000 0.564 56 F N 1.668 121.750 119.950 0.220 0.000 2.453 56 F HA 0.367 4.892 4.527 -0.003 0.000 0.358 56 F C -1.790 174.014 175.800 0.007 0.000 1.129 56 F CA -2.555 55.531 58.000 0.143 0.000 1.200 56 F CB 0.479 39.603 39.000 0.207 0.000 1.431 56 F HN -0.226 nan 8.300 nan 0.000 0.503 57 P HA -0.023 nan 4.420 nan 0.000 0.236 57 P C 0.890 177.920 177.300 -0.450 0.000 1.177 57 P CA 1.006 63.870 63.100 -0.394 0.000 0.773 57 P CB 0.067 31.341 31.700 -0.711 0.000 0.878 58 F N -0.455 119.571 119.950 0.126 0.000 2.721 58 F HA 0.364 4.890 4.527 -0.002 0.000 0.301 58 F C 1.849 177.704 175.800 0.092 0.000 1.096 58 F CA -0.076 57.980 58.000 0.095 0.000 1.308 58 F CB 0.064 39.112 39.000 0.080 0.000 1.086 58 F HN -0.044 nan 8.300 nan 0.000 0.587 59 G N -1.042 107.902 108.800 0.239 0.000 3.211 59 G HA2 0.289 4.247 3.960 -0.003 0.000 0.167 59 G HA3 0.289 4.247 3.960 -0.003 0.000 0.167 59 G C -1.635 173.340 174.900 0.124 0.000 1.212 59 G CA -0.210 44.991 45.100 0.168 0.000 0.928 59 G HN -0.090 nan 8.290 nan 0.000 0.607 60 D N 0.259 120.718 120.400 0.097 0.000 2.454 60 D HA 0.383 5.022 4.640 -0.003 0.000 0.247 60 D C -1.628 174.713 176.300 0.069 0.000 1.129 60 D CA -1.969 52.077 54.000 0.076 0.000 0.877 60 D CB 2.152 42.986 40.800 0.056 0.000 1.082 60 D HN 0.037 nan 8.370 nan 0.000 0.537 61 P HA -0.012 nan 4.420 nan 0.000 0.245 61 P C 1.007 178.328 177.300 0.036 0.000 1.212 61 P CA 0.208 63.357 63.100 0.081 0.000 0.774 61 P CB 0.426 32.237 31.700 0.186 0.000 0.999 62 T N 0.784 115.351 114.554 0.022 0.000 2.635 62 T HA -0.202 4.146 4.350 -0.003 0.000 0.267 62 T C 1.844 176.491 174.700 -0.090 0.000 1.040 62 T CA 1.783 63.868 62.100 -0.025 0.000 1.156 62 T CB -0.403 68.447 68.868 -0.031 0.000 0.863 62 T HN 0.278 nan 8.240 nan 0.000 0.430 63 K N -0.329 120.021 120.400 -0.084 0.000 2.057 63 K HA -0.049 4.270 4.320 -0.003 0.000 0.206 63 K C 2.107 178.584 176.600 -0.204 0.000 1.050 63 K CA 1.051 57.214 56.287 -0.206 0.000 0.935 63 K CB -0.250 32.199 32.500 -0.086 0.000 0.715 63 K HN 0.268 nan 8.250 nan 0.000 0.439 64 F N 1.234 121.107 119.950 -0.128 0.000 2.163 64 F HA 0.004 4.529 4.527 -0.003 0.000 0.297 64 F C 2.027 177.728 175.800 -0.165 0.000 1.094 64 F CA 1.140 59.112 58.000 -0.046 0.000 1.290 64 F CB -0.540 38.361 39.000 -0.164 0.000 1.017 64 F HN 0.078 nan 8.300 nan 0.000 0.483 65 A N -0.622 122.039 122.820 -0.264 0.000 1.908 65 A HA -0.218 4.101 4.320 -0.003 0.000 0.218 65 A C 2.214 179.819 177.584 0.035 0.000 1.181 65 A CA 2.432 54.343 52.037 -0.210 0.000 0.627 65 A CB -1.460 17.553 19.000 0.023 0.000 0.818 65 A HN 0.416 nan 8.150 nan 0.000 0.445 66 T N -0.867 113.626 114.554 -0.101 0.000 2.821 66 T HA -0.065 4.283 4.350 -0.003 0.000 0.267 66 T C 1.507 176.151 174.700 -0.092 0.000 1.046 66 T CA 1.351 63.373 62.100 -0.130 0.000 1.139 66 T CB -0.440 68.255 68.868 -0.289 0.000 0.871 66 T HN 0.501 nan 8.240 nan 0.000 0.454 67 F N 0.644 120.512 119.950 -0.137 0.000 2.171 67 F HA -0.099 4.427 4.527 -0.002 0.000 0.300 67 F C 2.449 178.122 175.800 -0.212 0.000 1.090 67 F CA 0.405 58.290 58.000 -0.191 0.000 1.293 67 F CB -0.271 38.575 39.000 -0.257 0.000 1.013 67 F HN -0.019 nan 8.300 nan 0.000 0.486 68 V N -0.633 119.242 119.914 -0.066 0.000 2.488 68 V HA -0.271 3.848 4.120 -0.003 0.000 0.246 68 V C 1.962 178.137 176.094 0.135 0.000 1.046 68 V CA 1.364 63.711 62.300 0.079 0.000 1.053 68 V CB -0.722 31.181 31.823 0.133 0.000 0.679 68 V HN 0.301 nan 8.190 nan 0.000 0.458 69 F N 2.242 122.102 119.950 -0.150 0.000 2.126 69 F HA -0.216 4.309 4.527 -0.003 0.000 0.299 69 F C 2.210 177.880 175.800 -0.218 0.000 1.096 69 F CA 1.962 59.634 58.000 -0.545 0.000 1.255 69 F CB -0.336 38.432 39.000 -0.386 0.000 0.997 69 F HN 0.205 nan 8.300 nan 0.000 0.479 70 N N 0.111 118.916 118.700 0.175 0.000 2.381 70 N HA -0.108 4.631 4.740 -0.003 0.000 0.182 70 N C 1.896 177.389 175.510 -0.029 0.000 1.025 70 N CA 1.302 54.415 53.050 0.105 0.000 0.888 70 N CB -0.356 38.202 38.487 0.118 0.000 0.965 70 N HN 0.276 nan 8.380 nan 0.000 0.438 71 V N -0.064 119.819 119.914 -0.052 0.000 2.535 71 V HA -0.054 4.064 4.120 -0.003 0.000 0.246 71 V C 1.738 177.815 176.094 -0.030 0.000 1.045 71 V CA 0.838 63.035 62.300 -0.172 0.000 1.058 71 V CB -0.523 31.015 31.823 -0.475 0.000 0.689 71 V HN 0.054 nan 8.190 nan 0.000 0.461 72 F N 0.729 120.586 119.950 -0.155 0.000 2.134 72 F HA -0.098 4.428 4.527 -0.002 0.000 0.299 72 F C 1.493 177.138 175.800 -0.258 0.000 1.097 72 F CA 1.490 59.395 58.000 -0.158 0.000 1.264 72 F CB -0.245 38.542 39.000 -0.355 0.000 1.001 72 F HN 0.154 nan 8.300 nan 0.000 0.479 73 D N 0.683 120.964 120.400 -0.198 0.000 2.597 73 D HA -0.051 4.587 4.640 -0.003 0.000 0.228 73 D C 1.457 177.708 176.300 -0.082 0.000 1.120 73 D CA 0.301 54.182 54.000 -0.199 0.000 1.083 73 D CB -0.265 40.381 40.800 -0.255 0.000 1.116 73 D HN 0.318 nan 8.370 nan 0.000 0.487 74 E N 1.464 121.626 120.200 -0.064 0.000 2.160 74 E HA -0.219 4.129 4.350 -0.003 0.000 0.195 74 E C 1.025 177.605 176.600 -0.033 0.000 0.991 74 E CA 0.821 57.189 56.400 -0.053 0.000 0.810 74 E CB 0.193 29.863 29.700 -0.050 0.000 0.742 74 E HN 0.480 nan 8.360 nan 0.000 0.466 75 N N 0.336 119.024 118.700 -0.019 0.000 2.268 75 N HA -0.060 4.679 4.740 -0.003 0.000 0.204 75 N C -0.375 175.141 175.510 0.010 0.000 1.124 75 N CA 0.169 53.217 53.050 -0.003 0.000 0.838 75 N CB 0.365 38.855 38.487 0.006 0.000 0.994 75 N HN -0.142 nan 8.380 nan 0.000 0.489 76 K N 0.740 121.147 120.400 0.011 0.000 2.975 76 K HA -0.192 4.127 4.320 -0.003 0.000 0.257 76 K C -0.062 176.571 176.600 0.054 0.000 1.005 76 K CA 1.254 57.562 56.287 0.035 0.000 0.738 76 K CB -2.101 30.413 32.500 0.023 0.000 1.236 76 K HN 0.726 nan 8.250 nan 0.000 0.483 77 D N -0.900 119.537 120.400 0.061 0.000 2.349 77 D HA 0.151 4.790 4.640 -0.003 0.000 0.214 77 D C 1.189 177.550 176.300 0.102 0.000 1.063 77 D CA 0.726 54.767 54.000 0.068 0.000 0.847 77 D CB 0.119 40.953 40.800 0.058 0.000 0.933 77 D HN 0.394 nan 8.370 nan 0.000 0.513 78 G N 0.095 108.994 108.800 0.164 0.000 2.175 78 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.244 78 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.244 78 G C 0.159 175.274 174.900 0.357 0.000 0.982 78 G CA -0.160 45.082 45.100 0.237 0.000 0.641 78 G HN 0.403 nan 8.290 nan 0.000 0.527 79 R N -0.645 120.022 120.500 0.278 0.000 2.698 79 R HA 0.581 4.920 4.340 -0.003 0.000 0.275 79 R C -0.668 175.687 176.300 0.092 0.000 1.001 79 R CA -0.898 55.366 56.100 0.273 0.000 0.896 79 R CB 1.274 31.688 30.300 0.190 0.000 1.218 79 R HN 0.193 nan 8.270 nan 0.000 0.462 80 I N 3.046 123.650 120.570 0.057 0.000 2.291 80 I HA 0.119 4.287 4.170 -0.003 0.000 0.290 80 I C 1.054 177.332 176.117 0.269 0.000 1.050 80 I CA -0.231 61.093 61.300 0.040 0.000 1.245 80 I CB 0.882 38.866 38.000 -0.027 0.000 1.405 80 I HN 0.512 nan 8.210 nan 0.000 0.478 81 E N 5.457 125.784 120.200 0.211 0.000 2.322 81 E HA 0.128 4.477 4.350 -0.003 0.000 0.257 81 E C 0.660 177.365 176.600 0.175 0.000 1.155 81 E CA -0.608 55.962 56.400 0.285 0.000 0.936 81 E CB 0.890 30.708 29.700 0.196 0.000 1.130 81 E HN 0.469 nan 8.360 nan 0.000 0.465 82 F N 1.258 121.168 119.950 -0.067 0.000 2.161 82 F HA -0.241 4.284 4.527 -0.002 0.000 0.300 82 F C 2.498 178.209 175.800 -0.148 0.000 1.089 82 F CA 2.033 59.768 58.000 -0.442 0.000 1.282 82 F CB -0.411 38.456 39.000 -0.223 0.000 1.010 82 F HN 0.576 nan 8.300 nan 0.000 0.485 83 S N -0.136 115.494 115.700 -0.117 0.000 2.365 83 S HA -0.264 4.204 4.470 -0.003 0.000 0.225 83 S C 2.008 176.479 174.600 -0.214 0.000 1.039 83 S CA 1.958 60.053 58.200 -0.175 0.000 1.033 83 S CB -0.448 62.727 63.200 -0.041 0.000 0.887 83 S HN 0.633 nan 8.310 nan 0.000 0.447 84 E N -0.529 119.603 120.200 -0.113 0.000 2.072 84 E HA -0.090 4.258 4.350 -0.003 0.000 0.191 84 E C 1.799 178.330 176.600 -0.116 0.000 0.985 84 E CA 1.262 57.607 56.400 -0.092 0.000 0.801 84 E CB -0.301 29.391 29.700 -0.013 0.000 0.750 84 E HN 0.659 nan 8.360 nan 0.000 0.452 85 F N 1.261 121.063 119.950 -0.246 0.000 2.095 85 F HA -0.215 4.311 4.527 -0.002 0.000 0.298 85 F C 2.172 177.721 175.800 -0.419 0.000 1.104 85 F CA 1.176 59.066 58.000 -0.184 0.000 1.232 85 F CB -0.133 38.684 39.000 -0.305 0.000 0.987 85 F HN -0.045 nan 8.300 nan 0.000 0.475 86 I N 0.546 120.753 120.570 -0.605 0.000 2.315 86 I HA -0.248 3.920 4.170 -0.003 0.000 0.248 86 I C 2.241 178.105 176.117 -0.422 0.000 1.117 86 I CA 1.561 62.449 61.300 -0.687 0.000 1.404 86 I CB -0.613 36.838 38.000 -0.914 0.000 1.071 86 I HN 0.270 nan 8.210 nan 0.000 0.419 87 Q N -0.024 119.559 119.800 -0.361 0.000 2.167 87 Q HA -0.110 4.228 4.340 -0.003 0.000 0.202 87 Q C 2.301 178.088 176.000 -0.356 0.000 0.970 87 Q CA 1.456 57.100 55.803 -0.265 0.000 0.855 87 Q CB -0.307 28.311 28.738 -0.199 0.000 0.911 87 Q HN 0.641 nan 8.270 nan 0.000 0.438 88 A N 0.778 123.276 122.820 -0.535 0.000 1.898 88 A HA -0.151 4.167 4.320 -0.003 0.000 0.216 88 A C 2.010 179.087 177.584 -0.845 0.000 1.181 88 A CA 0.930 52.476 52.037 -0.818 0.000 0.620 88 A CB -0.521 17.525 19.000 -1.589 0.000 0.819 88 A HN 0.320 nan 8.150 nan 0.000 0.442 89 L N -0.103 120.676 121.223 -0.741 0.000 2.046 89 L HA -0.102 4.236 4.340 -0.003 0.000 0.208 89 L C 2.646 179.294 176.870 -0.371 0.000 1.077 89 L CA 2.395 56.872 54.840 -0.604 0.000 0.747 89 L CB -0.745 40.812 42.059 -0.837 0.000 0.896 89 L HN 0.386 nan 8.230 nan 0.000 0.432 90 S N -1.360 114.206 115.700 -0.224 0.000 2.353 90 S HA -0.177 4.292 4.470 -0.003 0.000 0.222 90 S C 1.967 176.411 174.600 -0.259 0.000 1.035 90 S CA 1.823 59.873 58.200 -0.250 0.000 1.025 90 S CB -0.451 62.659 63.200 -0.151 0.000 0.902 90 S HN 0.295 nan 8.310 nan 0.000 0.440 91 V N 1.942 121.684 119.914 -0.287 0.000 2.307 91 V HA -0.130 3.989 4.120 -0.003 0.000 0.245 91 V C 2.968 178.832 176.094 -0.382 0.000 1.045 91 V CA 2.168 64.309 62.300 -0.265 0.000 1.024 91 V CB -1.660 29.992 31.823 -0.285 0.000 0.651 91 V HN 0.866 nan 8.190 nan 0.000 0.449 92 T N -1.148 113.049 114.554 -0.595 0.000 2.915 92 T HA -0.138 4.210 4.350 -0.003 0.000 0.269 92 T C 1.810 176.308 174.700 -0.337 0.000 1.071 92 T CA 1.726 63.505 62.100 -0.536 0.000 1.132 92 T CB -0.319 68.115 68.868 -0.724 0.000 0.878 92 T HN 0.611 nan 8.240 nan 0.000 0.479 93 S N 0.438 115.931 115.700 -0.345 0.000 2.497 93 S HA 0.298 4.767 4.470 -0.003 0.000 0.218 93 S C 1.849 176.180 174.600 -0.448 0.000 1.023 93 S CA -0.631 57.381 58.200 -0.312 0.000 0.913 93 S CB -0.005 63.036 63.200 -0.265 0.000 0.800 93 S HN 0.515 nan 8.310 nan 0.000 0.505 94 R N 0.651 120.843 120.500 -0.514 0.000 2.531 94 R HA 0.322 4.661 4.340 -0.003 0.000 0.316 94 R C 0.933 176.897 176.300 -0.559 0.000 0.955 94 R CA 0.154 55.840 56.100 -0.689 0.000 1.120 94 R CB 0.855 30.639 30.300 -0.861 0.000 1.361 94 R HN 0.405 nan 8.270 nan 0.000 0.534 95 G N 1.077 109.666 108.800 -0.352 0.000 2.634 95 G HA2 0.138 4.096 3.960 -0.003 0.000 0.255 95 G HA3 0.138 4.096 3.960 -0.003 0.000 0.255 95 G C 0.393 175.170 174.900 -0.205 0.000 1.205 95 G CA -0.264 44.683 45.100 -0.255 0.000 0.884 95 G HN 0.122 nan 8.290 nan 0.000 0.549 96 T N -1.095 113.383 114.554 -0.125 0.000 2.748 96 T HA 0.085 4.433 4.350 -0.003 0.000 0.304 96 T C 1.613 176.295 174.700 -0.029 0.000 1.041 96 T CA -0.221 61.838 62.100 -0.069 0.000 1.033 96 T CB 0.750 69.606 68.868 -0.019 0.000 0.995 96 T HN 0.357 nan 8.240 nan 0.000 0.536 97 L N 0.535 121.747 121.223 -0.019 0.000 2.042 97 L HA -0.019 4.319 4.340 -0.003 0.000 0.210 97 L C 2.041 178.923 176.870 0.020 0.000 1.076 97 L CA 1.983 56.822 54.840 -0.003 0.000 0.749 97 L CB -1.235 40.817 42.059 -0.011 0.000 0.893 97 L HN 0.749 nan 8.230 nan 0.000 0.432 98 D N -0.443 119.968 120.400 0.018 0.000 2.117 98 D HA -0.178 4.460 4.640 -0.003 0.000 0.197 98 D C 2.149 178.489 176.300 0.067 0.000 0.987 98 D CA 1.422 55.443 54.000 0.034 0.000 0.829 98 D CB 0.053 40.865 40.800 0.020 0.000 0.961 98 D HN 0.511 nan 8.370 nan 0.000 0.460 99 E N 0.159 120.396 120.200 0.063 0.000 2.106 99 E HA -0.092 4.256 4.350 -0.003 0.000 0.192 99 E C 1.965 178.641 176.600 0.126 0.000 0.984 99 E CA 0.696 57.150 56.400 0.091 0.000 0.806 99 E CB 0.108 29.859 29.700 0.085 0.000 0.750 99 E HN 0.208 nan 8.360 nan 0.000 0.458 100 K N 0.451 120.906 120.400 0.092 0.000 2.097 100 K HA -0.078 4.241 4.320 -0.003 0.000 0.205 100 K C 2.094 178.849 176.600 0.258 0.000 1.050 100 K CA 0.772 57.133 56.287 0.122 0.000 0.938 100 K CB -0.017 32.515 32.500 0.053 0.000 0.718 100 K HN 0.130 nan 8.250 nan 0.000 0.442 101 L N 0.362 121.721 121.223 0.227 0.000 2.156 101 L HA -0.117 4.221 4.340 -0.003 0.000 0.208 101 L C 2.469 179.615 176.870 0.459 0.000 1.095 101 L CA 0.968 56.012 54.840 0.340 0.000 0.770 101 L CB -0.242 41.925 42.059 0.180 0.000 0.914 101 L HN 0.130 nan 8.230 nan 0.000 0.439 102 R N -1.114 119.567 120.500 0.302 0.000 2.092 102 R HA -0.207 4.131 4.340 -0.003 0.000 0.231 102 R C 2.095 178.578 176.300 0.304 0.000 1.119 102 R CA 1.819 58.067 56.100 0.247 0.000 0.970 102 R CB -0.364 30.020 30.300 0.140 0.000 0.864 102 R HN 0.388 nan 8.270 nan 0.000 0.440 103 W N 1.003 122.381 121.300 0.129 0.000 2.379 103 W HA -0.118 4.540 4.660 -0.003 0.000 0.307 103 W C 2.273 178.866 176.519 0.123 0.000 1.200 103 W CA 1.771 59.164 57.345 0.081 0.000 1.297 103 W CB -0.207 29.267 29.460 0.024 0.000 1.140 103 W HN 0.086 nan 8.180 nan 0.000 0.507 104 A N -0.327 122.835 122.820 0.570 0.000 1.940 104 A HA -0.243 4.075 4.320 -0.003 0.000 0.219 104 A C 1.878 179.617 177.584 0.259 0.000 1.176 104 A CA 1.633 53.971 52.037 0.501 0.000 0.631 104 A CB -1.483 17.949 19.000 0.720 0.000 0.814 104 A HN 0.465 nan 8.150 nan 0.000 0.446 105 F N 0.676 120.662 119.950 0.060 0.000 2.126 105 F HA -0.188 4.338 4.527 -0.003 0.000 0.299 105 F C 2.175 177.822 175.800 -0.255 0.000 1.096 105 F CA 2.230 60.016 58.000 -0.356 0.000 1.255 105 F CB -0.142 38.693 39.000 -0.275 0.000 0.997 105 F HN 0.136 nan 8.300 nan 0.000 0.479 106 K N -0.244 120.096 120.400 -0.100 0.000 2.097 106 K HA -0.197 4.121 4.320 -0.003 0.000 0.206 106 K C 1.942 178.286 176.600 -0.426 0.000 1.049 106 K CA 1.566 57.689 56.287 -0.272 0.000 0.933 106 K CB -0.511 31.777 32.500 -0.352 0.000 0.717 106 K HN 0.290 nan 8.250 nan 0.000 0.442 107 L N -0.101 120.819 121.223 -0.506 0.000 2.093 107 L HA -0.149 4.190 4.340 -0.003 0.000 0.208 107 L C 1.812 178.348 176.870 -0.557 0.000 1.085 107 L CA 1.685 56.200 54.840 -0.542 0.000 0.755 107 L CB -0.361 41.379 42.059 -0.532 0.000 0.904 107 L HN 0.107 nan 8.230 nan 0.000 0.435 108 Y N -0.770 119.289 120.300 -0.402 0.000 2.314 108 Y HA -0.058 4.490 4.550 -0.002 0.000 0.293 108 Y C 1.205 176.809 175.900 -0.493 0.000 1.129 108 Y CA 0.992 58.830 58.100 -0.438 0.000 1.201 108 Y CB -0.413 37.752 38.460 -0.491 0.000 0.999 108 Y HN 0.207 nan 8.280 nan 0.000 0.541 109 D N 0.797 120.903 120.400 -0.489 0.000 2.671 109 D HA 0.005 4.643 4.640 -0.003 0.000 0.228 109 D C 1.256 177.404 176.300 -0.254 0.000 1.102 109 D CA 0.214 53.958 54.000 -0.428 0.000 1.044 109 D CB -0.480 39.988 40.800 -0.553 0.000 1.113 109 D HN 0.254 nan 8.370 nan 0.000 0.480 110 L N 0.891 121.985 121.223 -0.214 0.000 2.064 110 L HA -0.242 4.096 4.340 -0.003 0.000 0.216 110 L C 1.667 178.490 176.870 -0.078 0.000 1.077 110 L CA 1.720 56.471 54.840 -0.147 0.000 0.766 110 L CB -0.332 41.654 42.059 -0.122 0.000 0.890 110 L HN 0.353 nan 8.230 nan 0.000 0.435 111 D N -1.862 118.501 120.400 -0.062 0.000 2.342 111 D HA -0.067 4.571 4.640 -0.003 0.000 0.221 111 D C 0.678 176.961 176.300 -0.028 0.000 1.101 111 D CA -0.080 53.903 54.000 -0.029 0.000 0.837 111 D CB -0.689 40.106 40.800 -0.007 0.000 0.938 111 D HN 0.256 nan 8.370 nan 0.000 0.508 112 N N 1.374 120.040 118.700 -0.057 0.000 2.716 112 N HA -0.245 4.494 4.740 -0.003 0.000 0.250 112 N C 0.185 175.694 175.510 -0.001 0.000 1.033 112 N CA 1.120 54.145 53.050 -0.042 0.000 0.727 112 N CB -1.204 37.258 38.487 -0.043 0.000 0.950 112 N HN 0.545 nan 8.380 nan 0.000 0.541 113 D N -1.498 118.915 120.400 0.022 0.000 2.350 113 D HA 0.155 4.793 4.640 -0.003 0.000 0.213 113 D C 1.468 177.815 176.300 0.078 0.000 1.031 113 D CA 0.895 54.938 54.000 0.072 0.000 0.861 113 D CB -0.380 40.487 40.800 0.112 0.000 0.926 113 D HN 0.628 nan 8.370 nan 0.000 0.520 114 G N -0.324 108.507 108.800 0.050 0.000 2.176 114 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.232 114 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.232 114 G C -0.348 174.457 174.900 -0.159 0.000 0.986 114 G CA 0.152 45.227 45.100 -0.042 0.000 0.643 114 G HN 0.374 nan 8.290 nan 0.000 0.522 115 Y N -0.760 119.646 120.300 0.176 0.000 2.504 115 Y HA 0.659 5.207 4.550 -0.003 0.000 0.344 115 Y C 0.286 176.167 175.900 -0.031 0.000 1.023 115 Y CA -1.180 57.017 58.100 0.163 0.000 1.020 115 Y CB 1.487 40.011 38.460 0.107 0.000 1.282 115 Y HN 0.081 nan 8.280 nan 0.000 0.454 116 I N 3.111 123.735 120.570 0.090 0.000 2.304 116 I HA 0.295 4.463 4.170 -0.003 0.000 0.291 116 I C 0.287 176.523 176.117 0.198 0.000 1.018 116 I CA -0.510 60.766 61.300 -0.039 0.000 1.260 116 I CB 1.215 39.100 38.000 -0.193 0.000 1.390 116 I HN 0.694 nan 8.210 nan 0.000 0.475 117 T N 2.276 116.901 114.554 0.119 0.000 2.847 117 T HA 0.262 4.610 4.350 -0.003 0.000 0.279 117 T C 1.174 175.876 174.700 0.003 0.000 0.984 117 T CA -0.598 61.552 62.100 0.082 0.000 0.988 117 T CB 1.581 70.441 68.868 -0.014 0.000 1.040 117 T HN 0.658 nan 8.240 nan 0.000 0.528 118 R N 0.647 120.942 120.500 -0.342 0.000 2.091 118 R HA -0.156 4.183 4.340 -0.003 0.000 0.238 118 R C 1.773 177.924 176.300 -0.248 0.000 1.136 118 R CA 1.864 57.580 56.100 -0.640 0.000 0.959 118 R CB -0.462 29.369 30.300 -0.781 0.000 0.856 118 R HN 0.659 nan 8.270 nan 0.000 0.437 119 N N 0.709 119.311 118.700 -0.163 0.000 2.244 119 N HA -0.141 4.598 4.740 -0.003 0.000 0.183 119 N C 1.405 176.882 175.510 -0.054 0.000 1.016 119 N CA 1.299 54.294 53.050 -0.093 0.000 0.866 119 N CB -0.104 38.340 38.487 -0.072 0.000 0.980 119 N HN 0.431 nan 8.380 nan 0.000 0.430 120 E N 0.317 120.490 120.200 -0.045 0.000 2.072 120 E HA -0.106 4.243 4.350 -0.003 0.000 0.191 120 E C 1.888 178.479 176.600 -0.015 0.000 0.985 120 E CA 0.678 57.049 56.400 -0.049 0.000 0.801 120 E CB -0.059 29.606 29.700 -0.058 0.000 0.750 120 E HN 0.289 nan 8.360 nan 0.000 0.452 121 M N 0.614 120.246 119.600 0.053 0.000 2.175 121 M HA -0.145 4.334 4.480 -0.003 0.000 0.264 121 M C 2.180 178.529 176.300 0.082 0.000 1.063 121 M CA 0.943 56.323 55.300 0.134 0.000 1.119 121 M CB 0.082 32.788 32.600 0.176 0.000 1.377 121 M HN 0.141 nan 8.290 nan 0.000 0.415 122 L N 0.728 121.954 121.223 0.005 0.000 2.042 122 L HA -0.235 4.103 4.340 -0.003 0.000 0.210 122 L C 1.747 178.615 176.870 -0.003 0.000 1.076 122 L CA 2.024 56.848 54.840 -0.025 0.000 0.749 122 L CB -0.906 41.115 42.059 -0.062 0.000 0.893 122 L HN 0.285 nan 8.230 nan 0.000 0.432 123 D N -0.491 119.910 120.400 0.001 0.000 2.092 123 D HA -0.196 4.442 4.640 -0.003 0.000 0.193 123 D C 2.229 178.567 176.300 0.063 0.000 0.994 123 D CA 1.514 55.542 54.000 0.046 0.000 0.828 123 D CB -0.017 40.779 40.800 -0.007 0.000 0.963 123 D HN 0.262 nan 8.370 nan 0.000 0.450 124 I N 0.498 121.022 120.570 -0.077 0.000 2.179 124 I HA -0.184 3.984 4.170 -0.003 0.000 0.242 124 I C 2.574 178.780 176.117 0.150 0.000 1.088 124 I CA 0.657 61.950 61.300 -0.012 0.000 1.357 124 I CB -1.215 36.776 38.000 -0.016 0.000 1.051 124 I HN -0.057 nan 8.210 nan 0.000 0.409 125 V N 1.268 121.260 119.914 0.129 0.000 2.343 125 V HA -0.292 3.826 4.120 -0.003 0.000 0.247 125 V C 2.342 178.436 176.094 -0.001 0.000 1.051 125 V CA 2.185 64.530 62.300 0.076 0.000 1.036 125 V CB -0.827 30.998 31.823 0.003 0.000 0.654 125 V HN 0.388 nan 8.190 nan 0.000 0.451 126 D N 0.512 120.893 120.400 -0.032 0.000 2.123 126 D HA -0.185 4.454 4.640 -0.003 0.000 0.196 126 D C 2.102 178.463 176.300 0.102 0.000 0.992 126 D CA 1.575 55.563 54.000 -0.019 0.000 0.833 126 D CB -0.168 40.635 40.800 0.005 0.000 0.954 126 D HN 0.368 nan 8.370 nan 0.000 0.455 127 A N 0.071 122.998 122.820 0.178 0.000 1.940 127 A HA -0.136 4.182 4.320 -0.003 0.000 0.219 127 A C 2.401 180.021 177.584 0.062 0.000 1.176 127 A CA 1.305 53.474 52.037 0.220 0.000 0.631 127 A CB -0.810 18.487 19.000 0.496 0.000 0.814 127 A HN 0.428 nan 8.150 nan 0.000 0.446 128 I N -2.123 118.417 120.570 -0.049 0.000 2.202 128 I HA -0.250 3.918 4.170 -0.003 0.000 0.242 128 I C 2.377 178.473 176.117 -0.035 0.000 1.091 128 I CA 1.313 62.454 61.300 -0.264 0.000 1.368 128 I CB -0.449 37.409 38.000 -0.237 0.000 1.058 128 I HN 0.343 nan 8.210 nan 0.000 0.410 129 Y N 1.347 121.585 120.300 -0.103 0.000 2.165 129 Y HA -0.266 4.283 4.550 -0.003 0.000 0.286 129 Y C 2.766 178.646 175.900 -0.033 0.000 1.155 129 Y CA 1.254 59.324 58.100 -0.050 0.000 1.164 129 Y CB -0.812 37.640 38.460 -0.012 0.000 0.978 129 Y HN 0.229 nan 8.280 nan 0.000 0.513 130 Q N -0.795 119.093 119.800 0.146 0.000 2.124 130 Q HA -0.254 4.084 4.340 -0.003 0.000 0.202 130 Q C 2.418 178.449 176.000 0.052 0.000 0.977 130 Q CA 1.758 57.616 55.803 0.091 0.000 0.850 130 Q CB -0.326 28.459 28.738 0.079 0.000 0.901 130 Q HN 0.548 nan 8.270 nan 0.000 0.429 131 M N 0.064 119.655 119.600 -0.015 0.000 2.132 131 M HA -0.141 4.338 4.480 -0.003 0.000 0.263 131 M C 1.941 178.231 176.300 -0.018 0.000 1.065 131 M CA 1.117 56.380 55.300 -0.062 0.000 1.122 131 M CB 0.184 32.629 32.600 -0.258 0.000 1.365 131 M HN 0.019 nan 8.290 nan 0.000 0.411 132 V N 0.736 120.610 119.914 -0.067 0.000 2.427 132 V HA 0.026 4.145 4.120 -0.003 0.000 0.248 132 V C 1.362 177.531 176.094 0.124 0.000 1.051 132 V CA 1.244 63.572 62.300 0.047 0.000 1.048 132 V CB -1.386 30.399 31.823 -0.063 0.000 0.666 132 V HN 0.832 nan 8.190 nan 0.000 0.456 133 G N 1.355 110.203 108.800 0.079 0.000 2.782 133 G HA2 -0.233 3.726 3.960 -0.003 0.000 0.228 133 G HA3 -0.233 3.726 3.960 -0.003 0.000 0.228 133 G C -0.106 174.822 174.900 0.048 0.000 1.372 133 G CA 0.019 45.176 45.100 0.096 0.000 0.862 133 G HN 0.745 nan 8.290 nan 0.000 0.547 134 N N -0.631 118.093 118.700 0.041 0.000 2.806 134 N HA 0.223 4.962 4.740 -0.003 0.000 0.315 134 N C 0.860 176.355 175.510 -0.025 0.000 1.738 134 N CA 0.391 53.445 53.050 0.006 0.000 0.993 134 N CB 0.683 39.182 38.487 0.021 0.000 1.324 134 N HN 0.467 nan 8.380 nan 0.000 0.493 135 T N -0.818 113.701 114.554 -0.059 0.000 3.113 135 T HA 0.105 4.453 4.350 -0.003 0.000 0.256 135 T C 0.921 175.545 174.700 -0.127 0.000 1.131 135 T CA 0.385 62.395 62.100 -0.149 0.000 1.074 135 T CB 0.376 69.029 68.868 -0.357 0.000 0.944 135 T HN 0.169 nan 8.240 nan 0.000 0.516 136 V N 0.134 120.000 119.914 -0.081 0.000 3.182 136 V HA 0.511 4.629 4.120 -0.003 0.000 0.311 136 V C -0.710 175.358 176.094 -0.044 0.000 1.221 136 V CA -1.259 61.003 62.300 -0.064 0.000 1.060 136 V CB 2.433 34.222 31.823 -0.056 0.000 1.164 136 V HN 0.048 nan 8.190 nan 0.000 0.466 137 E N 0.690 120.870 120.200 -0.034 0.000 2.216 137 E HA 0.496 4.845 4.350 -0.003 0.000 0.260 137 E C -1.789 174.800 176.600 -0.020 0.000 0.880 137 E CA -0.621 55.766 56.400 -0.021 0.000 0.765 137 E CB 1.570 31.262 29.700 -0.013 0.000 1.174 137 E HN 0.392 nan 8.360 nan 0.000 0.417 138 L N 4.814 126.025 121.223 -0.020 0.000 2.453 138 L HA 0.347 4.685 4.340 -0.003 0.000 0.261 138 L C -2.048 174.827 176.870 0.008 0.000 1.179 138 L CA -1.641 53.189 54.840 -0.017 0.000 0.813 138 L CB -0.313 41.727 42.059 -0.031 0.000 1.110 138 L HN 0.498 nan 8.230 nan 0.000 0.466 139 P HA 0.003 nan 4.420 nan 0.000 0.266 139 P C 0.546 177.865 177.300 0.032 0.000 1.195 139 P CA -0.109 63.003 63.100 0.020 0.000 0.768 139 P CB 0.467 32.180 31.700 0.021 0.000 0.838 140 E N 2.832 123.049 120.200 0.029 0.000 2.130 140 E HA -0.290 4.058 4.350 -0.003 0.000 0.196 140 E C 1.367 177.992 176.600 0.042 0.000 0.998 140 E CA 1.396 57.817 56.400 0.034 0.000 0.806 140 E CB 0.037 29.752 29.700 0.025 0.000 0.738 140 E HN 0.639 nan 8.360 nan 0.000 0.459 141 E N 0.496 120.719 120.200 0.039 0.000 2.472 141 E HA -0.187 4.162 4.350 -0.003 0.000 0.200 141 E C 0.885 177.521 176.600 0.060 0.000 1.046 141 E CA 1.176 57.602 56.400 0.042 0.000 0.871 141 E CB -0.071 29.649 29.700 0.034 0.000 0.806 141 E HN 0.500 nan 8.360 nan 0.000 0.533 142 E N 0.855 121.101 120.200 0.078 0.000 2.968 142 E HA 0.028 4.377 4.350 -0.003 0.000 0.202 142 E C 0.262 176.977 176.600 0.191 0.000 0.979 142 E CA -0.198 56.277 56.400 0.126 0.000 1.192 142 E CB -0.210 29.564 29.700 0.122 0.000 1.059 142 E HN 0.162 nan 8.360 nan 0.000 0.470 143 N N 1.454 120.241 118.700 0.145 0.000 2.521 143 N HA -0.063 4.676 4.740 -0.003 0.000 0.188 143 N C 0.003 175.654 175.510 0.235 0.000 1.146 143 N CA 0.729 53.883 53.050 0.174 0.000 0.893 143 N CB 0.163 38.706 38.487 0.094 0.000 0.975 143 N HN 0.244 nan 8.380 nan 0.000 0.451 144 T N -5.204 109.456 114.554 0.178 0.000 2.903 144 T HA 0.448 4.796 4.350 -0.003 0.000 0.299 144 T C -2.535 172.020 174.700 -0.241 0.000 1.093 144 T CA -1.697 60.413 62.100 0.016 0.000 1.002 144 T CB 2.518 71.374 68.868 -0.020 0.000 1.127 144 T HN -0.355 nan 8.240 nan 0.000 0.488 145 P HA 0.008 nan 4.420 nan 0.000 0.218 145 P C 1.099 178.242 177.300 -0.261 0.000 1.149 145 P CA 0.898 63.597 63.100 -0.668 0.000 0.817 145 P CB 0.125 31.489 31.700 -0.560 0.000 0.785 146 E N -0.155 119.944 120.200 -0.169 0.000 2.153 146 E HA -0.153 4.195 4.350 -0.003 0.000 0.194 146 E C 1.802 178.369 176.600 -0.054 0.000 0.988 146 E CA 1.203 57.546 56.400 -0.095 0.000 0.811 146 E CB -0.522 29.135 29.700 -0.071 0.000 0.746 146 E HN 0.277 nan 8.360 nan 0.000 0.466 147 K N -0.079 120.299 120.400 -0.036 0.000 2.155 147 K HA -0.054 4.265 4.320 -0.003 0.000 0.203 147 K C 2.140 178.757 176.600 0.028 0.000 1.052 147 K CA 0.829 57.120 56.287 0.007 0.000 0.948 147 K CB 0.033 32.550 32.500 0.028 0.000 0.728 147 K HN -0.105 nan 8.250 nan 0.000 0.448 148 R N 1.364 121.879 120.500 0.024 0.000 2.066 148 R HA -0.075 4.264 4.340 -0.003 0.000 0.232 148 R C 1.842 178.180 176.300 0.064 0.000 1.131 148 R CA 1.409 57.547 56.100 0.064 0.000 0.955 148 R CB -0.797 29.555 30.300 0.087 0.000 0.851 148 R HN -0.065 nan 8.270 nan 0.000 0.432 149 V N 1.447 121.384 119.914 0.039 0.000 2.427 149 V HA -0.199 3.920 4.120 -0.003 0.000 0.248 149 V C 1.577 177.755 176.094 0.141 0.000 1.051 149 V CA 2.185 64.542 62.300 0.096 0.000 1.048 149 V CB -0.555 31.275 31.823 0.012 0.000 0.666 149 V HN 0.342 nan 8.190 nan 0.000 0.456 150 D N -0.205 120.232 120.400 0.063 0.000 2.144 150 D HA -0.157 4.481 4.640 -0.003 0.000 0.200 150 D C 2.308 178.675 176.300 0.111 0.000 0.978 150 D CA 1.096 55.140 54.000 0.072 0.000 0.833 150 D CB -0.192 40.623 40.800 0.025 0.000 0.961 150 D HN 0.257 nan 8.370 nan 0.000 0.470 151 R N 1.013 121.565 120.500 0.087 0.000 2.066 151 R HA -0.066 4.272 4.340 -0.003 0.000 0.232 151 R C 2.108 178.453 176.300 0.076 0.000 1.131 151 R CA 0.857 56.999 56.100 0.071 0.000 0.955 151 R CB -0.708 29.625 30.300 0.056 0.000 0.851 151 R HN 0.054 nan 8.270 nan 0.000 0.432 152 I N 0.240 120.865 120.570 0.092 0.000 2.163 152 I HA -0.250 3.919 4.170 -0.003 0.000 0.243 152 I C 2.018 178.136 176.117 0.003 0.000 1.085 152 I CA 1.518 62.842 61.300 0.039 0.000 1.347 152 I CB -1.028 36.996 38.000 0.040 0.000 1.044 152 I HN 0.088 nan 8.210 nan 0.000 0.408 153 F N 1.149 121.099 119.950 0.000 0.000 2.259 153 F HA -0.029 4.496 4.527 -0.003 0.000 0.298 153 F C 2.582 178.388 175.800 0.009 0.000 1.088 153 F CA 1.110 59.115 58.000 0.009 0.000 1.358 153 F CB -0.678 38.324 39.000 0.003 0.000 1.040 153 F HN 0.003 nan 8.300 nan 0.000 0.505 154 A N -0.360 122.555 122.820 0.159 0.000 1.972 154 A HA -0.188 4.131 4.320 -0.003 0.000 0.219 154 A C 2.130 179.738 177.584 0.040 0.000 1.169 154 A CA 1.693 53.783 52.037 0.089 0.000 0.635 154 A CB -0.632 18.409 19.000 0.067 0.000 0.810 154 A HN 0.380 nan 8.150 nan 0.000 0.446 155 M N -1.798 117.810 119.600 0.014 0.000 2.394 155 M HA 0.160 4.638 4.480 -0.003 0.000 0.266 155 M C 1.976 178.247 176.300 -0.048 0.000 1.098 155 M CA 1.020 56.309 55.300 -0.018 0.000 1.149 155 M CB -0.046 32.538 32.600 -0.027 0.000 1.369 155 M HN 0.341 nan 8.290 nan 0.000 0.450 156 M N -1.313 118.231 119.600 -0.093 0.000 2.571 156 M HA 0.111 4.589 4.480 -0.003 0.000 0.259 156 M C -0.046 176.189 176.300 -0.109 0.000 1.205 156 M CA 0.144 55.368 55.300 -0.127 0.000 1.138 156 M CB 0.202 32.681 32.600 -0.203 0.000 1.329 156 M HN -0.062 nan 8.290 nan 0.000 0.503 157 D N 2.135 122.477 120.400 -0.097 0.000 2.402 157 D HA 0.069 4.708 4.640 -0.003 0.000 0.235 157 D C 0.685 177.006 176.300 0.035 0.000 1.226 157 D CA 0.286 54.285 54.000 -0.001 0.000 0.918 157 D CB 0.761 41.654 40.800 0.154 0.000 1.043 157 D HN -0.105 nan 8.370 nan 0.000 0.506 158 K N 2.278 122.693 120.400 0.025 0.000 2.228 158 K HA -0.029 4.290 4.320 -0.003 0.000 0.202 158 K C 1.105 177.726 176.600 0.035 0.000 1.051 158 K CA 0.470 56.772 56.287 0.025 0.000 0.960 158 K CB -0.049 32.460 32.500 0.016 0.000 0.743 158 K HN 0.529 nan 8.250 nan 0.000 0.458 159 N N 0.149 118.877 118.700 0.047 0.000 2.238 159 N HA 0.087 4.826 4.740 -0.003 0.000 0.222 159 N C -0.046 175.492 175.510 0.047 0.000 1.133 159 N CA 0.455 53.531 53.050 0.043 0.000 0.854 159 N CB 0.360 38.874 38.487 0.044 0.000 1.041 159 N HN -0.050 nan 8.380 nan 0.000 0.510 160 A N 1.780 124.637 122.820 0.062 0.000 2.462 160 A HA -0.215 4.103 4.320 -0.003 0.000 0.294 160 A C 0.645 178.265 177.584 0.061 0.000 1.461 160 A CA 1.278 53.358 52.037 0.072 0.000 0.765 160 A CB -1.910 17.120 19.000 0.051 0.000 1.071 160 A HN 0.707 nan 8.150 nan 0.000 0.401 161 D N -1.304 119.138 120.400 0.071 0.000 2.395 161 D HA 0.369 5.008 4.640 -0.003 0.000 0.213 161 D C 1.244 177.568 176.300 0.039 0.000 1.110 161 D CA 0.740 54.761 54.000 0.034 0.000 0.835 161 D CB -0.570 40.234 40.800 0.006 0.000 0.965 161 D HN 1.715 nan 8.370 nan 0.000 0.505 162 G N 0.297 109.161 108.800 0.107 0.000 2.148 162 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.254 162 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.254 162 G C 0.025 175.029 174.900 0.173 0.000 0.981 162 G CA 0.298 45.438 45.100 0.067 0.000 0.670 162 G HN 0.487 nan 8.290 nan 0.000 0.528 163 K N -0.719 119.867 120.400 0.310 0.000 2.477 163 K HA 0.717 5.036 4.320 -0.003 0.000 0.255 163 K C -0.488 176.328 176.600 0.361 0.000 0.952 163 K CA -0.930 55.559 56.287 0.337 0.000 0.826 163 K CB 2.082 34.638 32.500 0.092 0.000 1.331 163 K HN 0.078 nan 8.250 nan 0.000 0.437 164 L N 2.170 123.591 121.223 0.330 0.000 2.333 164 L HA 0.393 4.731 4.340 -0.003 0.000 0.280 164 L C 0.520 177.619 176.870 0.383 0.000 1.004 164 L CA -0.838 54.134 54.840 0.220 0.000 0.820 164 L CB 1.756 43.843 42.059 0.046 0.000 1.247 164 L HN 0.811 nan 8.230 nan 0.000 0.416 165 T N -1.056 113.677 114.554 0.297 0.000 2.816 165 T HA 0.189 4.537 4.350 -0.003 0.000 0.282 165 T C 0.982 175.691 174.700 0.014 0.000 0.993 165 T CA -0.720 61.464 62.100 0.139 0.000 0.994 165 T CB 1.421 70.317 68.868 0.046 0.000 1.025 165 T HN 0.443 nan 8.240 nan 0.000 0.529 166 L N 0.317 121.258 121.223 -0.470 0.000 2.042 166 L HA -0.098 4.241 4.340 -0.003 0.000 0.210 166 L C 2.766 179.499 176.870 -0.229 0.000 1.076 166 L CA 1.821 56.157 54.840 -0.841 0.000 0.749 166 L CB -1.158 40.343 42.059 -0.931 0.000 0.893 166 L HN 0.853 nan 8.230 nan 0.000 0.432 167 Q N -0.190 119.521 119.800 -0.150 0.000 2.061 167 Q HA -0.259 4.079 4.340 -0.003 0.000 0.204 167 Q C 2.136 178.134 176.000 -0.003 0.000 0.984 167 Q CA 2.336 58.102 55.803 -0.062 0.000 0.846 167 Q CB -0.101 28.606 28.738 -0.052 0.000 0.902 167 Q HN 0.702 nan 8.270 nan 0.000 0.421 168 E N -0.557 119.662 120.200 0.033 0.000 2.110 168 E HA -0.177 4.172 4.350 -0.003 0.000 0.193 168 E C 1.763 178.403 176.600 0.066 0.000 0.988 168 E CA 0.962 57.386 56.400 0.041 0.000 0.804 168 E CB -0.211 29.522 29.700 0.054 0.000 0.745 168 E HN 0.266 nan 8.360 nan 0.000 0.458 169 F N 1.924 121.858 119.950 -0.026 0.000 2.134 169 F HA -0.192 4.333 4.527 -0.003 0.000 0.299 169 F C 2.202 177.998 175.800 -0.006 0.000 1.097 169 F CA 1.597 59.603 58.000 0.010 0.000 1.264 169 F CB -0.033 39.090 39.000 0.206 0.000 1.001 169 F HN -0.073 nan 8.300 nan 0.000 0.479 170 Q N -0.069 119.744 119.800 0.021 0.000 2.046 170 Q HA -0.184 4.155 4.340 -0.003 0.000 0.200 170 Q C 2.150 178.082 176.000 -0.114 0.000 0.975 170 Q CA 1.911 57.666 55.803 -0.080 0.000 0.836 170 Q CB -0.286 28.442 28.738 -0.016 0.000 0.896 170 Q HN 0.534 nan 8.270 nan 0.000 0.428 171 E N -0.107 120.049 120.200 -0.074 0.000 2.106 171 E HA -0.126 4.222 4.350 -0.003 0.000 0.192 171 E C 2.023 178.569 176.600 -0.091 0.000 0.984 171 E CA 0.908 57.267 56.400 -0.068 0.000 0.806 171 E CB -0.169 29.505 29.700 -0.043 0.000 0.750 171 E HN 0.435 nan 8.360 nan 0.000 0.458 172 G N 0.758 109.491 108.800 -0.112 0.000 2.408 172 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.217 172 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.217 172 G C 1.720 176.516 174.900 -0.173 0.000 1.150 172 G CA 0.619 45.641 45.100 -0.130 0.000 0.776 172 G HN 0.131 nan 8.290 nan 0.000 0.542 173 S N 0.232 115.773 115.700 -0.266 0.000 2.368 173 S HA -0.036 4.433 4.470 -0.003 0.000 0.224 173 S C 2.237 176.740 174.600 -0.162 0.000 1.029 173 S CA 1.150 59.180 58.200 -0.284 0.000 0.988 173 S CB -0.123 62.802 63.200 -0.458 0.000 0.838 173 S HN 0.397 nan 8.310 nan 0.000 0.462 174 K N 1.097 121.417 120.400 -0.133 0.000 2.288 174 K HA 0.118 4.436 4.320 -0.003 0.000 0.201 174 K C 2.085 178.646 176.600 -0.064 0.000 1.048 174 K CA 0.817 57.054 56.287 -0.083 0.000 0.956 174 K CB -0.138 32.321 32.500 -0.068 0.000 0.746 174 K HN 0.309 nan 8.250 nan 0.000 0.461 175 A N 1.166 123.945 122.820 -0.069 0.000 1.970 175 A HA -0.096 4.223 4.320 -0.003 0.000 0.216 175 A C 0.826 178.384 177.584 -0.044 0.000 1.170 175 A CA 0.724 52.730 52.037 -0.050 0.000 0.645 175 A CB 0.014 18.985 19.000 -0.049 0.000 0.816 175 A HN 0.132 nan 8.150 nan 0.000 0.447 176 D N -0.552 119.816 120.400 -0.053 0.000 2.339 176 D HA 0.287 4.925 4.640 -0.003 0.000 0.241 176 D C -1.862 174.420 176.300 -0.031 0.000 1.183 176 D CA -2.005 51.971 54.000 -0.040 0.000 0.859 176 D CB 1.367 42.139 40.800 -0.047 0.000 1.067 176 D HN -0.015 nan 8.370 nan 0.000 0.484 177 P HA -0.176 nan 4.420 nan 0.000 0.216 177 P C 1.444 178.740 177.300 -0.006 0.000 1.153 177 P CA 1.299 64.392 63.100 -0.012 0.000 0.858 177 P CB 0.179 31.875 31.700 -0.007 0.000 0.789 178 S N -1.122 114.577 115.700 -0.002 0.000 2.383 178 S HA -0.122 4.346 4.470 -0.003 0.000 0.227 178 S C 1.976 176.582 174.600 0.009 0.000 1.026 178 S CA 1.045 59.250 58.200 0.008 0.000 0.981 178 S CB -1.579 61.629 63.200 0.015 0.000 0.818 178 S HN 0.067 nan 8.310 nan 0.000 0.472 179 I N 1.272 121.839 120.570 -0.005 0.000 2.286 179 I HA -0.090 4.079 4.170 -0.003 0.000 0.245 179 I C 2.455 178.565 176.117 -0.012 0.000 1.104 179 I CA 0.823 62.117 61.300 -0.011 0.000 1.397 179 I CB -0.454 37.515 38.000 -0.051 0.000 1.072 179 I HN 0.199 nan 8.210 nan 0.000 0.417 180 V N 0.494 120.395 119.914 -0.023 0.000 2.332 180 V HA -0.322 3.796 4.120 -0.003 0.000 0.248 180 V C 2.476 178.568 176.094 -0.003 0.000 1.055 180 V CA 1.955 64.243 62.300 -0.019 0.000 1.038 180 V CB -0.621 31.189 31.823 -0.022 0.000 0.651 180 V HN 0.423 nan 8.190 nan 0.000 0.450 181 Q N 0.126 119.928 119.800 0.004 0.000 2.079 181 Q HA -0.096 4.243 4.340 -0.003 0.000 0.200 181 Q C 2.153 178.167 176.000 0.024 0.000 0.974 181 Q CA 1.941 57.752 55.803 0.013 0.000 0.840 181 Q CB -0.522 28.225 28.738 0.015 0.000 0.898 181 Q HN 0.625 nan 8.270 nan 0.000 0.430 182 A N -0.521 122.318 122.820 0.031 0.000 2.015 182 A HA -0.050 4.268 4.320 -0.003 0.000 0.219 182 A C 1.707 179.319 177.584 0.048 0.000 1.163 182 A CA 1.013 53.079 52.037 0.048 0.000 0.646 182 A CB -0.315 18.724 19.000 0.065 0.000 0.806 182 A HN 0.418 nan 8.150 nan 0.000 0.448 183 L N -0.008 121.236 121.223 0.035 0.000 2.607 183 L HA 0.057 4.395 4.340 -0.003 0.000 0.228 183 L C 1.402 178.278 176.870 0.011 0.000 1.123 183 L CA 0.683 55.541 54.840 0.030 0.000 0.890 183 L CB 0.333 42.410 42.059 0.031 0.000 1.103 183 L HN 0.390 nan 8.230 nan 0.000 0.468 184 S N -0.583 115.124 115.700 0.011 0.000 2.583 184 S HA 0.353 4.821 4.470 -0.003 0.000 0.239 184 S C 0.293 174.905 174.600 0.021 0.000 0.966 184 S CA -0.469 57.734 58.200 0.006 0.000 0.973 184 S CB -0.351 62.849 63.200 0.000 0.000 0.794 184 S HN 0.125 nan 8.310 nan 0.000 0.463 185 L N 1.979 123.217 121.223 0.026 0.000 2.350 185 L HA 0.485 4.823 4.340 -0.003 0.000 0.275 185 L C -0.520 176.389 176.870 0.064 0.000 1.099 185 L CA -0.938 53.930 54.840 0.047 0.000 0.808 185 L CB 0.641 42.723 42.059 0.038 0.000 1.149 185 L HN 0.333 nan 8.230 nan 0.000 0.442 186 Y N 2.539 122.809 120.300 -0.050 0.000 2.328 186 Y HA 0.194 4.742 4.550 -0.002 0.000 0.333 186 Y C -0.097 175.787 175.900 -0.027 0.000 0.958 186 Y CA -0.616 57.440 58.100 -0.073 0.000 1.167 186 Y CB 0.867 39.272 38.460 -0.092 0.000 1.151 186 Y HN 0.693 nan 8.280 nan 0.000 0.470 187 D N 4.043 124.304 120.400 -0.232 0.000 2.772 187 D HA -0.143 4.495 4.640 -0.003 0.000 0.233 187 D C 0.444 176.772 176.300 0.046 0.000 1.143 187 D CA 1.961 55.919 54.000 -0.070 0.000 0.700 187 D CB -1.125 39.703 40.800 0.047 0.000 1.076 187 D HN 1.255 nan 8.370 nan 0.000 0.430 188 G N 0.000 108.816 108.800 0.027 0.000 5.446 188 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 188 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 188 G CA 0.000 45.133 45.100 0.056 0.000 0.502 188 G HN 0.000 nan 8.290 nan 0.000 0.925