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 3hw3_1_B DATA FIRST_RESID -2 DATA SEQUENCE LGSMEDFVRQ CFNPMIVELA EKAMKEYGED PKIETNKFAA ICTHLEVCFM DATA SEQUENCE YSDFHFXXXX XXXXXXXXXX XXXXXXHRFE IIEGRDRTMA WTVVNSICNT DATA SEQUENCE TGVEKPKFLP DLYDYKENRF IEIGVTRREV HTYYLEKANK IKSEKTHIHI DATA SEQUENCE FSFTGEEMAT KADYTLDEES RARIKTRLFT IRQEMASRGL WDSFRQSERG 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 -2 L HA 0.000 nan 4.340 nan 0.000 0.249 -2 L C 0.000 176.878 176.870 0.014 0.000 1.165 -2 L CA 0.000 54.844 54.840 0.007 0.000 0.813 -2 L CB 0.000 42.064 42.059 0.009 0.000 0.961 -1 G N 0.166 108.976 108.800 0.015 0.000 2.612 -1 G HA2 0.512 4.470 3.960 -0.003 0.000 0.298 -1 G HA3 0.512 4.470 3.960 -0.003 0.000 0.298 -1 G C -0.655 174.270 174.900 0.041 0.000 1.336 -1 G CA -0.148 44.969 45.100 0.028 0.000 0.953 -1 G HN 0.421 nan 8.290 nan 0.000 0.482 0 S N 1.202 116.938 115.700 0.060 0.000 2.560 0 S HA 0.061 4.529 4.470 -0.003 0.000 0.284 0 S C 1.646 176.314 174.600 0.113 0.000 1.327 0 S CA 0.060 58.307 58.200 0.079 0.000 1.055 0 S CB 0.998 64.247 63.200 0.082 0.000 0.868 0 S HN 0.614 nan 8.310 nan 0.000 0.506 1 M N 2.559 122.226 119.600 0.111 0.000 2.175 1 M HA -0.020 4.458 4.480 -0.003 0.000 0.264 1 M C 1.975 178.398 176.300 0.207 0.000 1.063 1 M CA 1.983 57.372 55.300 0.147 0.000 1.119 1 M CB -0.988 31.679 32.600 0.112 0.000 1.377 1 M HN 0.979 nan 8.290 nan 0.000 0.415 2 E N -0.342 119.982 120.200 0.205 0.000 2.051 2 E HA -0.249 4.100 4.350 -0.003 0.000 0.192 2 E C 1.429 178.147 176.600 0.196 0.000 0.991 2 E CA 1.772 58.331 56.400 0.264 0.000 0.799 2 E CB -0.130 29.711 29.700 0.235 0.000 0.748 2 E HN 0.495 nan 8.360 nan 0.000 0.449 3 D N -0.056 120.436 120.400 0.152 0.000 2.123 3 D HA -0.183 4.455 4.640 -0.003 0.000 0.196 3 D C 1.604 177.963 176.300 0.098 0.000 0.992 3 D CA 0.894 54.962 54.000 0.113 0.000 0.833 3 D CB -0.461 40.399 40.800 0.099 0.000 0.954 3 D HN 0.213 nan 8.370 nan 0.000 0.455 4 F N 1.361 121.316 119.950 0.008 0.000 2.069 4 F HA -0.231 4.294 4.527 -0.003 0.000 0.298 4 F C 2.220 178.001 175.800 -0.031 0.000 1.113 4 F CA 1.095 59.079 58.000 -0.026 0.000 1.214 4 F CB -0.556 38.420 39.000 -0.039 0.000 0.978 4 F HN -0.187 nan 8.300 nan 0.000 0.474 5 V N 1.236 121.096 119.914 -0.091 0.000 2.282 5 V HA -0.344 3.774 4.120 -0.003 0.000 0.249 5 V C 2.515 178.510 176.094 -0.165 0.000 1.057 5 V CA 2.480 64.681 62.300 -0.166 0.000 1.032 5 V CB -0.763 30.796 31.823 -0.440 0.000 0.645 5 V HN 0.321 nan 8.190 nan 0.000 0.447 6 R N 0.172 120.614 120.500 -0.097 0.000 2.189 6 R HA -0.160 4.178 4.340 -0.003 0.000 0.218 6 R C 2.330 178.583 176.300 -0.078 0.000 1.074 6 R CA 1.401 57.487 56.100 -0.024 0.000 0.991 6 R CB -0.160 30.183 30.300 0.071 0.000 0.883 6 R HN 0.788 nan 8.270 nan 0.000 0.457 7 Q N -0.581 119.118 119.800 -0.167 0.000 2.297 7 Q HA -0.034 4.304 4.340 -0.003 0.000 0.203 7 Q C 2.036 177.835 176.000 -0.335 0.000 0.931 7 Q CA 1.002 56.687 55.803 -0.196 0.000 0.885 7 Q CB -0.677 27.977 28.738 -0.140 0.000 0.991 7 Q HN 0.170 nan 8.270 nan 0.000 0.498 8 C N -0.040 118.888 119.300 -0.619 0.000 2.475 8 C HA 0.327 4.786 4.460 -0.003 0.000 0.279 8 C C 0.203 174.702 174.990 -0.818 0.000 1.322 8 C CA -0.232 58.240 59.018 -0.910 0.000 1.734 8 C CB -0.619 26.068 27.740 -1.755 0.000 2.005 8 C HN 0.456 nan 8.230 nan 0.000 0.495 9 F N 1.694 121.455 119.950 -0.315 0.000 2.432 9 F HA 0.338 4.863 4.527 -0.002 0.000 0.329 9 F C 0.307 176.017 175.800 -0.151 0.000 1.076 9 F CA -0.711 57.168 58.000 -0.201 0.000 1.018 9 F CB 0.368 39.251 39.000 -0.194 0.000 1.201 9 F HN 0.158 nan 8.300 nan 0.000 0.489 10 N N 2.701 121.443 118.700 0.070 0.000 2.454 10 N HA 0.094 4.832 4.740 -0.003 0.000 0.254 10 N C -2.157 173.362 175.510 0.015 0.000 1.228 10 N CA -0.915 52.134 53.050 -0.001 0.000 0.900 10 N CB 0.835 39.298 38.487 -0.040 0.000 1.089 10 N HN 0.181 nan 8.380 nan 0.000 0.449 11 P HA -0.212 nan 4.420 nan 0.000 0.218 11 P C 1.515 178.823 177.300 0.014 0.000 1.148 11 P CA 1.064 64.172 63.100 0.014 0.000 0.822 11 P CB -0.025 31.677 31.700 0.003 0.000 0.784 12 M N -0.872 118.715 119.600 -0.022 0.000 2.117 12 M HA -0.147 4.331 4.480 -0.003 0.000 0.262 12 M C 1.876 178.166 176.300 -0.016 0.000 1.065 12 M CA 1.982 57.258 55.300 -0.041 0.000 1.114 12 M CB -0.989 31.539 32.600 -0.120 0.000 1.361 12 M HN -0.090 nan 8.290 nan 0.000 0.408 13 I N -0.473 120.085 120.570 -0.020 0.000 2.252 13 I HA -0.249 3.919 4.170 -0.003 0.000 0.245 13 I C 2.331 178.479 176.117 0.051 0.000 1.102 13 I CA 0.711 62.032 61.300 0.035 0.000 1.385 13 I CB -0.418 37.610 38.000 0.048 0.000 1.064 13 I HN 0.050 nan 8.210 nan 0.000 0.414 14 V N 0.765 120.713 119.914 0.057 0.000 2.332 14 V HA -0.327 3.791 4.120 -0.003 0.000 0.248 14 V C 2.483 178.689 176.094 0.187 0.000 1.055 14 V CA 2.258 64.631 62.300 0.120 0.000 1.038 14 V CB -0.631 31.269 31.823 0.129 0.000 0.651 14 V HN 0.489 nan 8.190 nan 0.000 0.450 15 E N 0.021 120.292 120.200 0.118 0.000 2.051 15 E HA -0.207 4.141 4.350 -0.003 0.000 0.192 15 E C 2.217 178.882 176.600 0.108 0.000 0.991 15 E CA 1.356 57.817 56.400 0.102 0.000 0.799 15 E CB -0.163 29.577 29.700 0.067 0.000 0.748 15 E HN 0.560 nan 8.360 nan 0.000 0.449 16 L N 0.239 121.530 121.223 0.113 0.000 2.083 16 L HA -0.172 4.167 4.340 -0.003 0.000 0.209 16 L C 2.638 179.588 176.870 0.133 0.000 1.083 16 L CA 0.994 55.910 54.840 0.127 0.000 0.752 16 L CB -0.541 41.620 42.059 0.169 0.000 0.899 16 L HN 0.258 nan 8.230 nan 0.000 0.433 17 A N 0.142 123.056 122.820 0.157 0.000 1.877 17 A HA -0.223 4.095 4.320 -0.003 0.000 0.216 17 A C 2.132 179.824 177.584 0.181 0.000 1.186 17 A CA 1.647 53.804 52.037 0.200 0.000 0.620 17 A CB -0.474 18.695 19.000 0.282 0.000 0.822 17 A HN 0.440 nan 8.150 nan 0.000 0.443 18 E N -0.208 120.090 120.200 0.162 0.000 2.097 18 E HA -0.232 4.117 4.350 -0.003 0.000 0.196 18 E C 2.013 178.630 176.600 0.029 0.000 1.000 18 E CA 1.371 57.779 56.400 0.014 0.000 0.804 18 E CB -0.137 29.566 29.700 0.004 0.000 0.740 18 E HN 0.307 nan 8.360 nan 0.000 0.454 19 K N 0.531 120.969 120.400 0.063 0.000 2.026 19 K HA -0.102 4.217 4.320 -0.003 0.000 0.208 19 K C 2.083 178.732 176.600 0.082 0.000 1.048 19 K CA 1.283 57.608 56.287 0.064 0.000 0.929 19 K CB -0.705 31.838 32.500 0.071 0.000 0.713 19 K HN 0.137 nan 8.250 nan 0.000 0.439 20 A N 1.185 124.063 122.820 0.098 0.000 1.902 20 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 20 A C 2.332 180.001 177.584 0.140 0.000 1.181 20 A CA 1.858 53.968 52.037 0.121 0.000 0.623 20 A CB -0.446 18.612 19.000 0.097 0.000 0.818 20 A HN 0.227 nan 8.150 nan 0.000 0.443 21 M N -0.923 118.728 119.600 0.086 0.000 2.086 21 M HA -0.169 4.309 4.480 -0.003 0.000 0.261 21 M C 2.156 178.508 176.300 0.087 0.000 1.067 21 M CA 1.867 57.206 55.300 0.065 0.000 1.116 21 M CB -0.397 32.191 32.600 -0.019 0.000 1.348 21 M HN 0.320 nan 8.290 nan 0.000 0.407 22 K N 0.172 120.602 120.400 0.049 0.000 2.152 22 K HA -0.215 4.103 4.320 -0.003 0.000 0.206 22 K C 1.802 178.436 176.600 0.057 0.000 1.048 22 K CA 1.378 57.688 56.287 0.038 0.000 0.933 22 K CB -0.252 32.256 32.500 0.014 0.000 0.721 22 K HN 0.367 nan 8.250 nan 0.000 0.447 23 E N -0.104 120.152 120.200 0.093 0.000 2.219 23 E HA -0.212 4.137 4.350 -0.003 0.000 0.198 23 E C 0.721 177.281 176.600 -0.066 0.000 0.998 23 E CA 1.227 57.656 56.400 0.049 0.000 0.818 23 E CB 0.092 29.868 29.700 0.126 0.000 0.741 23 E HN 0.405 nan 8.360 nan 0.000 0.477 24 Y N -1.088 119.217 120.300 0.008 0.000 2.467 24 Y HA 0.288 4.837 4.550 -0.002 0.000 0.250 24 Y C 1.210 177.110 175.900 -0.000 0.000 1.155 24 Y CA 0.383 58.487 58.100 0.007 0.000 1.249 24 Y CB 1.307 39.773 38.460 0.010 0.000 1.146 24 Y HN 0.153 nan 8.280 nan 0.000 0.524 25 G N 0.921 109.774 108.800 0.089 0.000 2.176 25 G HA2 -0.289 3.670 3.960 -0.003 0.000 0.252 25 G HA3 -0.289 3.670 3.960 -0.003 0.000 0.252 25 G C -0.123 174.807 174.900 0.049 0.000 1.024 25 G CA 0.080 45.207 45.100 0.045 0.000 0.755 25 G HN 0.416 nan 8.290 nan 0.000 0.507 26 E N -0.007 120.230 120.200 0.062 0.000 2.214 26 E HA 0.446 4.795 4.350 -0.003 0.000 0.274 26 E C -0.837 175.748 176.600 -0.024 0.000 0.977 26 E CA -0.830 55.585 56.400 0.024 0.000 0.827 26 E CB 1.273 30.992 29.700 0.032 0.000 1.130 26 E HN 0.128 nan 8.360 nan 0.000 0.394 27 D N 2.888 123.261 120.400 -0.046 0.000 2.329 27 D HA 0.168 4.806 4.640 -0.003 0.000 0.232 27 D C -1.929 174.274 176.300 -0.160 0.000 1.088 27 D CA -2.559 51.385 54.000 -0.092 0.000 0.835 27 D CB 1.577 42.342 40.800 -0.058 0.000 1.078 27 D HN 0.048 nan 8.370 nan 0.000 0.495 28 P HA -0.152 nan 4.420 nan 0.000 0.217 28 P C 1.024 178.128 177.300 -0.327 0.000 1.148 28 P CA 1.243 63.935 63.100 -0.680 0.000 0.828 28 P CB 0.339 31.183 31.700 -1.427 0.000 0.783 29 K N -1.210 119.083 120.400 -0.178 0.000 2.209 29 K HA -0.063 4.255 4.320 -0.003 0.000 0.204 29 K C 1.859 178.463 176.600 0.007 0.000 1.048 29 K CA 1.050 57.317 56.287 -0.035 0.000 0.940 29 K CB -0.257 32.225 32.500 -0.030 0.000 0.729 29 K HN 0.242 nan 8.250 nan 0.000 0.451 30 I N 0.065 120.627 120.570 -0.013 0.000 2.900 30 I HA -0.066 4.102 4.170 -0.003 0.000 0.251 30 I C 0.555 176.691 176.117 0.032 0.000 1.102 30 I CA 0.195 61.501 61.300 0.011 0.000 1.457 30 I CB 0.257 38.256 38.000 -0.001 0.000 1.285 30 I HN -0.099 nan 8.210 nan 0.000 0.459 31 E N 2.316 122.531 120.200 0.026 0.000 2.110 31 E HA 0.044 4.392 4.350 -0.003 0.000 0.300 31 E C 1.147 177.820 176.600 0.122 0.000 1.278 31 E CA 0.113 56.547 56.400 0.057 0.000 1.365 31 E CB 0.077 29.799 29.700 0.037 0.000 1.283 31 E HN 0.456 nan 8.360 nan 0.000 0.490 32 T N -1.690 112.954 114.554 0.150 0.000 2.904 32 T HA -0.079 4.269 4.350 -0.003 0.000 0.267 32 T C 1.343 176.194 174.700 0.251 0.000 1.059 32 T CA 0.514 62.763 62.100 0.249 0.000 1.137 32 T CB 0.170 69.165 68.868 0.211 0.000 0.879 32 T HN 0.045 nan 8.240 nan 0.000 0.467 33 N N 1.765 120.592 118.700 0.211 0.000 2.188 33 N HA 0.003 4.742 4.740 -0.003 0.000 0.184 33 N C 1.848 177.555 175.510 0.327 0.000 1.018 33 N CA 1.032 54.266 53.050 0.306 0.000 0.858 33 N CB -0.182 38.460 38.487 0.258 0.000 0.989 33 N HN 0.569 nan 8.380 nan 0.000 0.426 34 K N 0.372 120.901 120.400 0.215 0.000 2.026 34 K HA -0.110 4.209 4.320 -0.003 0.000 0.208 34 K C 2.004 178.754 176.600 0.250 0.000 1.048 34 K CA 0.844 57.238 56.287 0.180 0.000 0.929 34 K CB -0.410 32.151 32.500 0.102 0.000 0.713 34 K HN 0.155 nan 8.250 nan 0.000 0.439 35 F N 1.593 121.581 119.950 0.064 0.000 2.065 35 F HA -0.352 4.173 4.527 -0.003 0.000 0.298 35 F C 2.381 178.187 175.800 0.009 0.000 1.112 35 F CA 1.194 59.213 58.000 0.031 0.000 1.212 35 F CB -0.105 38.919 39.000 0.039 0.000 0.975 35 F HN 0.072 nan 8.300 nan 0.000 0.476 36 A N 0.372 123.219 122.820 0.046 0.000 1.883 36 A HA -0.229 4.089 4.320 -0.003 0.000 0.217 36 A C 2.284 179.913 177.584 0.074 0.000 1.186 36 A CA 2.030 54.016 52.037 -0.085 0.000 0.624 36 A CB -1.524 17.348 19.000 -0.213 0.000 0.822 36 A HN 0.550 nan 8.150 nan 0.000 0.444 37 A N -0.345 122.700 122.820 0.376 0.000 1.933 37 A HA -0.059 4.259 4.320 -0.003 0.000 0.218 37 A C 2.133 179.836 177.584 0.198 0.000 1.175 37 A CA 1.507 53.798 52.037 0.423 0.000 0.628 37 A CB -0.585 18.600 19.000 0.307 0.000 0.814 37 A HN 0.514 nan 8.150 nan 0.000 0.444 38 I N -0.768 119.871 120.570 0.114 0.000 2.252 38 I HA -0.304 3.864 4.170 -0.003 0.000 0.245 38 I C 2.475 178.582 176.117 -0.016 0.000 1.102 38 I CA 1.004 62.348 61.300 0.073 0.000 1.385 38 I CB -0.439 37.620 38.000 0.098 0.000 1.064 38 I HN 0.375 nan 8.210 nan 0.000 0.414 39 C N 0.345 119.495 119.300 -0.250 0.000 2.429 39 C HA -0.157 4.301 4.460 -0.003 0.000 0.277 39 C C 3.032 177.664 174.990 -0.597 0.000 1.262 39 C CA 1.544 60.164 59.018 -0.665 0.000 1.733 39 C CB -1.088 25.749 27.740 -1.505 0.000 2.010 39 C HN 0.513 nan 8.230 nan 0.000 0.483 40 T N -0.853 113.503 114.554 -0.331 0.000 2.708 40 T HA -0.226 4.123 4.350 -0.003 0.000 0.266 40 T C 1.807 176.573 174.700 0.109 0.000 1.037 40 T CA 1.702 63.867 62.100 0.108 0.000 1.146 40 T CB -0.607 68.517 68.868 0.427 0.000 0.865 40 T HN 0.662 nan 8.240 nan 0.000 0.435 41 H N 0.590 119.682 119.070 0.037 0.000 2.352 41 H HA -0.052 4.503 4.556 -0.003 0.000 0.299 41 H C 2.210 177.526 175.328 -0.020 0.000 1.097 41 H CA 1.108 57.166 56.048 0.017 0.000 1.311 41 H CB -0.273 29.508 29.762 0.031 0.000 1.377 41 H HN 0.130 nan 8.280 nan 0.000 0.504 42 L N 1.609 122.849 121.223 0.029 0.000 2.017 42 L HA -0.148 4.190 4.340 -0.003 0.000 0.208 42 L C 2.639 179.561 176.870 0.087 0.000 1.073 42 L CA 1.727 56.575 54.840 0.012 0.000 0.745 42 L CB -1.301 40.836 42.059 0.129 0.000 0.894 42 L HN 0.393 nan 8.230 nan 0.000 0.432 43 E N -0.929 119.349 120.200 0.131 0.000 2.110 43 E HA -0.178 4.171 4.350 -0.003 0.000 0.193 43 E C 2.203 178.843 176.600 0.066 0.000 0.988 43 E CA 1.235 57.753 56.400 0.197 0.000 0.804 43 E CB 0.182 30.030 29.700 0.247 0.000 0.745 43 E HN 0.275 nan 8.360 nan 0.000 0.458 44 V N 0.411 120.284 119.914 -0.067 0.000 2.343 44 V HA -0.345 3.773 4.120 -0.003 0.000 0.247 44 V C 2.481 178.449 176.094 -0.210 0.000 1.051 44 V CA 1.674 63.855 62.300 -0.198 0.000 1.036 44 V CB -0.466 31.184 31.823 -0.288 0.000 0.654 44 V HN 0.532 nan 8.190 nan 0.000 0.451 45 C N -0.632 118.477 119.300 -0.318 0.000 2.429 45 C HA -0.142 4.316 4.460 -0.003 0.000 0.277 45 C C 2.500 177.320 174.990 -0.282 0.000 1.262 45 C CA 0.757 59.542 59.018 -0.389 0.000 1.733 45 C CB -1.280 26.126 27.740 -0.556 0.000 2.010 45 C HN 0.537 nan 8.230 nan 0.000 0.483 46 F N 0.858 120.752 119.950 -0.094 0.000 2.102 46 F HA -0.140 4.385 4.527 -0.003 0.000 0.298 46 F C 2.493 178.273 175.800 -0.032 0.000 1.105 46 F CA 1.550 59.522 58.000 -0.046 0.000 1.239 46 F CB -0.827 38.155 39.000 -0.030 0.000 0.991 46 F HN 0.147 nan 8.300 nan 0.000 0.474 47 M N -1.614 118.061 119.600 0.125 0.000 2.080 47 M HA -0.294 4.185 4.480 -0.003 0.000 0.260 47 M C 2.213 178.537 176.300 0.040 0.000 1.068 47 M CA 1.905 57.229 55.300 0.040 0.000 1.109 47 M CB -0.877 31.696 32.600 -0.044 0.000 1.342 47 M HN 0.147 nan 8.290 nan 0.000 0.405 48 Y N 0.886 121.082 120.300 -0.172 0.000 2.256 48 Y HA -0.262 4.287 4.550 -0.003 0.000 0.288 48 Y C 2.713 178.424 175.900 -0.315 0.000 1.155 48 Y CA 1.909 59.850 58.100 -0.265 0.000 1.203 48 Y CB -0.092 38.138 38.460 -0.383 0.000 0.980 48 Y HN 0.346 nan 8.280 nan 0.000 0.530 49 S N -1.669 114.016 115.700 -0.024 0.000 2.535 49 S HA 0.049 4.517 4.470 -0.003 0.000 0.214 49 S C 0.325 175.089 174.600 0.274 0.000 0.980 49 S CA -0.039 58.185 58.200 0.040 0.000 0.907 49 S CB -0.220 62.993 63.200 0.021 0.000 0.790 49 S HN 0.318 nan 8.310 nan 0.000 0.510 50 D N 1.531 122.043 120.400 0.186 0.000 2.434 50 D HA 0.111 4.749 4.640 -0.003 0.000 0.252 50 D C -0.023 176.288 176.300 0.018 0.000 1.185 50 D CA 0.049 54.121 54.000 0.120 0.000 0.886 50 D CB -0.518 40.332 40.800 0.083 0.000 1.148 50 D HN 0.285 nan 8.370 nan 0.000 0.483 51 F N 2.505 122.354 119.950 -0.168 0.000 3.074 51 F HA -0.298 4.227 4.527 -0.003 0.000 0.287 51 F C -0.412 175.195 175.800 -0.321 0.000 0.932 51 F CA 0.550 58.475 58.000 -0.125 0.000 0.995 51 F CB -0.751 38.250 39.000 0.001 0.000 0.966 51 F HN 0.544 nan 8.300 nan 0.000 0.721 52 H N 0.387 119.321 119.070 -0.226 0.000 2.466 52 H HA 0.585 5.139 4.556 -0.003 0.000 0.338 52 H C -0.109 174.915 175.328 -0.506 0.000 1.091 52 H CA -0.238 55.745 56.048 -0.109 0.000 1.207 52 H CB 1.098 30.974 29.762 0.190 0.000 1.466 52 H HN 0.087 nan 8.280 nan 0.000 0.493 75 R N -0.343 120.140 120.500 -0.028 0.000 1.364 75 R HA -0.227 4.111 4.340 -0.003 0.000 0.054 75 R C -0.949 175.211 176.300 -0.233 0.000 0.950 75 R CA 1.953 57.927 56.100 -0.209 0.000 1.972 75 R CB -1.251 28.762 30.300 -0.479 0.000 0.282 75 R HN 0.044 nan 8.270 nan 0.000 0.723 76 F N 1.230 121.317 119.950 0.227 0.000 2.469 76 F HA 0.421 4.947 4.527 -0.003 0.000 0.332 76 F C 0.141 176.075 175.800 0.224 0.000 1.103 76 F CA -0.771 57.318 58.000 0.149 0.000 0.979 76 F CB 1.780 40.840 39.000 0.100 0.000 1.137 76 F HN 0.014 nan 8.300 nan 0.000 0.463 77 E N 2.965 123.345 120.200 0.300 0.000 2.200 77 E HA 0.414 4.762 4.350 -0.003 0.000 0.283 77 E C -0.788 175.918 176.600 0.176 0.000 1.015 77 E CA -0.193 56.364 56.400 0.262 0.000 0.819 77 E CB 0.709 30.503 29.700 0.156 0.000 1.081 77 E HN 0.429 nan 8.360 nan 0.000 0.397 78 I N 6.200 126.841 120.570 0.119 0.000 2.371 78 I HA 0.071 4.239 4.170 -0.003 0.000 0.290 78 I C 0.598 176.714 176.117 -0.002 0.000 1.028 78 I CA -0.345 60.956 61.300 0.002 0.000 1.345 78 I CB 0.757 38.706 38.000 -0.085 0.000 1.407 78 I HN 0.604 nan 8.210 nan 0.000 0.501 79 I N 3.005 123.552 120.570 -0.039 0.000 3.300 79 I HA 0.099 4.268 4.170 -0.003 0.000 0.279 79 I C 1.095 177.160 176.117 -0.087 0.000 1.172 79 I CA 0.454 61.724 61.300 -0.051 0.000 1.431 79 I CB -0.707 37.258 38.000 -0.057 0.000 1.240 79 I HN 0.520 nan 8.210 nan 0.000 0.453 80 E N 1.477 121.611 120.200 -0.110 0.000 2.437 80 E HA 0.294 4.642 4.350 -0.003 0.000 0.263 80 E C 1.241 177.785 176.600 -0.094 0.000 1.030 80 E CA 1.217 57.561 56.400 -0.092 0.000 0.934 80 E CB 0.271 29.911 29.700 -0.100 0.000 0.943 80 E HN 0.479 nan 8.360 nan 0.000 0.444 81 G N 3.871 112.663 108.800 -0.013 0.000 2.253 81 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.251 81 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.251 81 G C 0.095 175.036 174.900 0.068 0.000 0.998 81 G CA 0.479 45.610 45.100 0.053 0.000 0.621 81 G HN 0.672 nan 8.290 nan 0.000 0.524 82 R N 1.045 121.566 120.500 0.035 0.000 2.560 82 R HA 0.531 4.869 4.340 -0.003 0.000 0.270 82 R C -0.763 175.563 176.300 0.045 0.000 1.074 82 R CA -0.472 55.656 56.100 0.047 0.000 1.140 82 R CB 0.548 30.869 30.300 0.035 0.000 1.073 82 R HN 0.122 nan 8.270 nan 0.000 0.527 83 D N 1.021 121.454 120.400 0.055 0.000 2.506 83 D HA -0.012 4.627 4.640 -0.003 0.000 0.234 83 D C 1.075 177.410 176.300 0.060 0.000 1.143 83 D CA 0.277 54.312 54.000 0.060 0.000 0.871 83 D CB 0.669 41.505 40.800 0.059 0.000 1.190 83 D HN 0.389 nan 8.370 nan 0.000 0.459 84 R N 1.212 121.759 120.500 0.079 0.000 2.115 84 R HA -0.088 4.251 4.340 -0.003 0.000 0.230 84 R C 1.740 178.153 176.300 0.189 0.000 1.111 84 R CA 0.974 57.138 56.100 0.106 0.000 0.976 84 R CB -0.179 30.216 30.300 0.158 0.000 0.870 84 R HN 0.452 nan 8.270 nan 0.000 0.445 85 T N 1.302 115.949 114.554 0.154 0.000 2.737 85 T HA -0.166 4.182 4.350 -0.003 0.000 0.265 85 T C 1.690 176.475 174.700 0.142 0.000 1.038 85 T CA 1.377 63.572 62.100 0.158 0.000 1.144 85 T CB -0.135 68.790 68.868 0.094 0.000 0.866 85 T HN 0.093 nan 8.240 nan 0.000 0.434 86 M N 1.906 121.564 119.600 0.096 0.000 2.080 86 M HA 0.035 4.513 4.480 -0.003 0.000 0.260 86 M C 2.314 178.652 176.300 0.063 0.000 1.068 86 M CA 1.582 56.928 55.300 0.077 0.000 1.109 86 M CB -0.881 31.756 32.600 0.062 0.000 1.342 86 M HN 0.209 nan 8.290 nan 0.000 0.405 87 A N -0.972 121.862 122.820 0.023 0.000 1.883 87 A HA -0.227 4.091 4.320 -0.003 0.000 0.217 87 A C 2.075 179.598 177.584 -0.101 0.000 1.186 87 A CA 2.002 53.992 52.037 -0.079 0.000 0.624 87 A CB -1.667 17.226 19.000 -0.180 0.000 0.822 87 A HN 0.796 nan 8.150 nan 0.000 0.444 88 W N 0.292 121.589 121.300 -0.005 0.000 2.402 88 W HA -0.123 4.536 4.660 -0.002 0.000 0.286 88 W C 2.894 179.405 176.519 -0.014 0.000 1.221 88 W CA 1.780 59.109 57.345 -0.027 0.000 1.257 88 W CB -0.230 29.209 29.460 -0.036 0.000 1.120 88 W HN 0.535 nan 8.180 nan 0.000 0.551 89 T N -2.390 112.294 114.554 0.216 0.000 2.904 89 T HA -0.187 4.162 4.350 -0.003 0.000 0.267 89 T C 1.842 176.607 174.700 0.107 0.000 1.059 89 T CA 1.359 63.544 62.100 0.142 0.000 1.137 89 T CB -0.867 68.063 68.868 0.103 0.000 0.879 89 T HN 0.068 nan 8.240 nan 0.000 0.467 90 V N 1.076 121.041 119.914 0.086 0.000 2.379 90 V HA -0.033 4.085 4.120 -0.003 0.000 0.245 90 V C 2.448 178.591 176.094 0.082 0.000 1.044 90 V CA 1.586 63.931 62.300 0.075 0.000 1.036 90 V CB -0.817 31.049 31.823 0.073 0.000 0.664 90 V HN 0.398 nan 8.190 nan 0.000 0.453 91 V N 1.625 121.581 119.914 0.069 0.000 2.287 91 V HA -0.311 3.807 4.120 -0.003 0.000 0.248 91 V C 2.425 178.613 176.094 0.156 0.000 1.053 91 V CA 2.971 65.322 62.300 0.084 0.000 1.027 91 V CB -1.281 30.449 31.823 -0.154 0.000 0.646 91 V HN 0.681 nan 8.190 nan 0.000 0.447 92 N N -0.446 118.350 118.700 0.160 0.000 2.142 92 N HA -0.165 4.574 4.740 -0.003 0.000 0.186 92 N C 2.067 177.630 175.510 0.089 0.000 1.023 92 N CA 1.376 54.506 53.050 0.133 0.000 0.852 92 N CB -0.241 38.324 38.487 0.130 0.000 0.998 92 N HN 0.353 nan 8.380 nan 0.000 0.424 93 S N 0.497 116.242 115.700 0.075 0.000 2.370 93 S HA -0.065 4.403 4.470 -0.003 0.000 0.226 93 S C 1.841 176.457 174.600 0.026 0.000 1.033 93 S CA 0.904 59.135 58.200 0.052 0.000 1.011 93 S CB -0.280 62.954 63.200 0.057 0.000 0.852 93 S HN 0.219 nan 8.310 nan 0.000 0.457 94 I N 0.741 121.308 120.570 -0.004 0.000 2.142 94 I HA -0.225 3.944 4.170 -0.003 0.000 0.240 94 I C 2.535 178.590 176.117 -0.102 0.000 1.078 94 I CA 1.103 62.316 61.300 -0.144 0.000 1.343 94 I CB -0.526 37.219 38.000 -0.425 0.000 1.046 94 I HN 0.409 nan 8.210 nan 0.000 0.405 95 C N 1.329 120.647 119.300 0.031 0.000 2.413 95 C HA -0.165 4.293 4.460 -0.003 0.000 0.277 95 C C 2.498 177.519 174.990 0.053 0.000 1.265 95 C CA 1.628 60.696 59.018 0.085 0.000 1.752 95 C CB -1.819 26.015 27.740 0.157 0.000 1.998 95 C HN 0.661 nan 8.230 nan 0.000 0.489 96 N N -0.481 118.245 118.700 0.043 0.000 2.416 96 N HA -0.089 4.649 4.740 -0.003 0.000 0.177 96 N C 1.209 176.735 175.510 0.027 0.000 1.036 96 N CA 1.306 54.377 53.050 0.035 0.000 0.901 96 N CB -0.325 38.183 38.487 0.035 0.000 0.976 96 N HN 0.381 nan 8.380 nan 0.000 0.444 97 T N 0.636 115.202 114.554 0.020 0.000 2.706 97 T HA -0.084 4.265 4.350 -0.003 0.000 0.255 97 T C 1.378 176.094 174.700 0.027 0.000 1.048 97 T CA 1.558 63.672 62.100 0.023 0.000 1.153 97 T CB -0.441 68.444 68.868 0.027 0.000 0.865 97 T HN 0.564 nan 8.240 nan 0.000 0.414 98 T N -0.385 114.180 114.554 0.019 0.000 2.732 98 T HA 0.460 4.808 4.350 -0.003 0.000 0.287 98 T C 1.057 175.780 174.700 0.038 0.000 0.993 98 T CA -0.169 61.953 62.100 0.037 0.000 0.966 98 T CB 0.905 69.797 68.868 0.041 0.000 1.047 98 T HN 0.237 nan 8.240 nan 0.000 0.527 99 G N 0.126 108.956 108.800 0.050 0.000 4.044 99 G HA2 0.468 4.427 3.960 -0.003 0.000 0.297 99 G HA3 0.468 4.427 3.960 -0.003 0.000 0.297 99 G C -0.028 174.916 174.900 0.073 0.000 1.101 99 G CA -0.487 44.646 45.100 0.054 0.000 0.884 99 G HN 0.712 nan 8.290 nan 0.000 0.538 100 V N 0.714 120.682 119.914 0.090 0.000 2.673 100 V HA 0.024 4.142 4.120 -0.003 0.000 0.303 100 V C 0.862 177.057 176.094 0.168 0.000 1.046 100 V CA -0.204 62.179 62.300 0.139 0.000 1.126 100 V CB 1.285 33.207 31.823 0.166 0.000 0.934 100 V HN 0.546 nan 8.190 nan 0.000 0.487 101 E N 3.917 124.215 120.200 0.165 0.000 2.465 101 E HA 0.001 4.350 4.350 -0.003 0.000 0.260 101 E C 0.361 177.078 176.600 0.196 0.000 0.980 101 E CA -0.085 56.404 56.400 0.148 0.000 0.927 101 E CB 0.373 30.145 29.700 0.121 0.000 0.934 101 E HN 0.523 nan 8.360 nan 0.000 0.459 102 K N 5.936 126.420 120.400 0.141 0.000 2.436 102 K HA 0.085 4.403 4.320 -0.003 0.000 0.282 102 K C -2.143 174.508 176.600 0.084 0.000 1.044 102 K CA -1.358 55.000 56.287 0.119 0.000 1.028 102 K CB 0.365 32.919 32.500 0.090 0.000 0.919 102 K HN 0.319 nan 8.250 nan 0.000 0.474 103 P HA 0.121 nan 4.420 nan 0.000 0.274 103 P C -0.272 177.114 177.300 0.144 0.000 1.231 103 P CA -0.341 62.773 63.100 0.023 0.000 0.790 103 P CB 0.858 32.448 31.700 -0.183 0.000 0.951 104 K N 0.730 121.194 120.400 0.107 0.000 2.103 104 K HA 0.139 4.458 4.320 -0.003 0.000 0.204 104 K C 0.347 176.896 176.600 -0.085 0.000 1.052 104 K CA 1.188 57.443 56.287 -0.053 0.000 0.945 104 K CB -0.356 32.035 32.500 -0.181 0.000 0.722 104 K HN 0.409 nan 8.250 nan 0.000 0.443 105 F N 0.094 120.160 119.950 0.194 0.000 2.458 105 F HA 0.357 4.883 4.527 -0.002 0.000 0.330 105 F C 0.243 175.997 175.800 -0.076 0.000 1.082 105 F CA -1.240 56.861 58.000 0.169 0.000 0.995 105 F CB 0.833 39.855 39.000 0.037 0.000 1.170 105 F HN -0.288 nan 8.300 nan 0.000 0.478 106 L N 5.013 126.161 121.223 -0.123 0.000 2.513 106 L HA 0.118 4.456 4.340 -0.003 0.000 0.272 106 L C -1.750 174.942 176.870 -0.298 0.000 1.187 106 L CA -1.339 53.124 54.840 -0.629 0.000 0.895 106 L CB 0.224 41.893 42.059 -0.649 0.000 1.147 106 L HN 0.399 nan 8.230 nan 0.000 0.483 107 P HA 0.209 nan 4.420 nan 0.000 0.306 107 P C -0.493 176.747 177.300 -0.100 0.000 1.309 107 P CA -0.393 62.619 63.100 -0.147 0.000 0.759 107 P CB 1.318 32.962 31.700 -0.093 0.000 1.314 108 D N -1.506 118.874 120.400 -0.034 0.000 2.394 108 D HA 0.229 4.867 4.640 -0.003 0.000 0.226 108 D C 0.588 176.851 176.300 -0.061 0.000 0.990 108 D CA 0.932 54.898 54.000 -0.056 0.000 0.902 108 D CB 0.322 41.078 40.800 -0.072 0.000 1.038 108 D HN 0.224 nan 8.370 nan 0.000 0.499 109 L N -0.833 120.395 121.223 0.008 0.000 2.359 109 L HA 0.414 4.752 4.340 -0.003 0.000 0.256 109 L C -1.309 175.705 176.870 0.240 0.000 1.026 109 L CA -1.216 53.669 54.840 0.075 0.000 0.828 109 L CB 2.303 44.350 42.059 -0.020 0.000 1.406 109 L HN -0.178 nan 8.230 nan 0.000 0.413 110 Y N 0.541 120.860 120.300 0.031 0.000 2.364 110 Y HA 0.390 4.939 4.550 -0.002 0.000 0.340 110 Y C -0.838 174.927 175.900 -0.225 0.000 0.975 110 Y CA -0.740 57.218 58.100 -0.237 0.000 1.089 110 Y CB 1.588 39.711 38.460 -0.562 0.000 1.192 110 Y HN 0.459 nan 8.280 nan 0.000 0.454 111 D N 4.636 124.537 120.400 -0.832 0.000 2.396 111 D HA 0.084 4.722 4.640 -0.003 0.000 0.225 111 D C -0.111 175.625 176.300 -0.940 0.000 1.121 111 D CA 0.000 53.596 54.000 -0.673 0.000 0.853 111 D CB 0.451 41.051 40.800 -0.334 0.000 1.043 111 D HN 0.639 nan 8.370 nan 0.000 0.500 112 Y N 2.578 122.572 120.300 -0.509 0.000 2.509 112 Y HA -0.024 4.524 4.550 -0.003 0.000 0.293 112 Y C 2.383 178.141 175.900 -0.237 0.000 1.133 112 Y CA 0.684 58.642 58.100 -0.236 0.000 1.283 112 Y CB 0.148 38.568 38.460 -0.067 0.000 1.001 112 Y HN 0.372 nan 8.280 nan 0.000 0.555 113 K N 0.223 120.516 120.400 -0.177 0.000 2.021 113 K HA -0.105 4.213 4.320 -0.003 0.000 0.205 113 K C 1.328 177.839 176.600 -0.150 0.000 1.047 113 K CA 1.198 57.398 56.287 -0.145 0.000 0.943 113 K CB 0.164 32.556 32.500 -0.179 0.000 0.725 113 K HN 0.127 nan 8.250 nan 0.000 0.439 114 E N 1.053 121.120 120.200 -0.223 0.000 2.478 114 E HA -0.004 4.345 4.350 -0.003 0.000 0.194 114 E C -0.320 176.149 176.600 -0.218 0.000 1.045 114 E CA 0.026 56.307 56.400 -0.198 0.000 0.868 114 E CB -0.092 29.478 29.700 -0.216 0.000 0.885 114 E HN 0.275 nan 8.360 nan 0.000 0.505 115 N N 1.716 120.231 118.700 -0.309 0.000 2.667 115 N HA -0.221 4.517 4.740 -0.003 0.000 0.263 115 N C -0.504 174.812 175.510 -0.323 0.000 1.038 115 N CA 1.027 53.896 53.050 -0.301 0.000 0.749 115 N CB -0.881 37.593 38.487 -0.022 0.000 0.892 115 N HN 0.407 nan 8.380 nan 0.000 0.546 116 R N -1.495 118.595 120.500 -0.683 0.000 2.663 116 R HA 0.515 4.854 4.340 -0.003 0.000 0.267 116 R C -0.989 175.013 176.300 -0.496 0.000 1.038 116 R CA -0.859 55.027 56.100 -0.356 0.000 0.886 116 R CB 0.555 30.769 30.300 -0.142 0.000 1.249 116 R HN -0.135 nan 8.270 nan 0.000 0.463 117 F N 1.348 121.330 119.950 0.054 0.000 2.406 117 F HA 0.490 5.015 4.527 -0.003 0.000 0.327 117 F C 0.580 176.402 175.800 0.036 0.000 1.153 117 F CA -0.309 57.744 58.000 0.089 0.000 1.218 117 F CB 0.924 40.001 39.000 0.129 0.000 1.215 117 F HN 0.227 nan 8.300 nan 0.000 0.570 118 I N 1.088 121.789 120.570 0.219 0.000 2.533 118 I HA 0.246 4.415 4.170 -0.003 0.000 0.290 118 I C -0.996 175.144 176.117 0.039 0.000 1.056 118 I CA -0.868 60.497 61.300 0.108 0.000 1.057 118 I CB 2.186 40.191 38.000 0.009 0.000 1.240 118 I HN 0.432 nan 8.210 nan 0.000 0.423 119 E N 6.852 127.060 120.200 0.014 0.000 2.134 119 E HA 0.438 4.786 4.350 -0.003 0.000 0.278 119 E C -1.296 175.293 176.600 -0.019 0.000 0.959 119 E CA -0.416 55.970 56.400 -0.023 0.000 0.783 119 E CB 0.887 30.548 29.700 -0.065 0.000 1.095 119 E HN 0.278 nan 8.360 nan 0.000 0.399 120 I N 4.115 124.688 120.570 0.006 0.000 2.331 120 I HA 0.508 4.676 4.170 -0.003 0.000 0.292 120 I C 0.658 176.938 176.117 0.271 0.000 0.998 120 I CA -0.399 60.931 61.300 0.050 0.000 1.267 120 I CB 0.881 38.782 38.000 -0.164 0.000 1.386 120 I HN 0.626 nan 8.210 nan 0.000 0.476 121 G N 5.396 114.393 108.800 0.328 0.000 2.482 121 G HA2 0.661 4.620 3.960 -0.003 0.000 0.317 121 G HA3 0.661 4.620 3.960 -0.003 0.000 0.317 121 G C -1.381 173.808 174.900 0.482 0.000 1.241 121 G CA -0.372 45.041 45.100 0.521 0.000 0.967 121 G HN 0.310 nan 8.290 nan 0.000 0.482 122 V N 0.433 120.564 119.914 0.361 0.000 2.577 122 V HA 0.729 4.848 4.120 -0.003 0.000 0.303 122 V C -0.102 175.940 176.094 -0.086 0.000 1.042 122 V CA -0.666 61.741 62.300 0.178 0.000 0.872 122 V CB 1.755 33.663 31.823 0.142 0.000 0.998 122 V HN 0.864 nan 8.190 nan 0.000 0.423 123 T N 3.677 118.193 114.554 -0.064 0.000 2.876 123 T HA 0.415 4.763 4.350 -0.003 0.000 0.289 123 T C 0.778 175.605 174.700 0.213 0.000 1.014 123 T CA -0.709 61.255 62.100 -0.227 0.000 0.986 123 T CB 1.385 69.994 68.868 -0.431 0.000 1.021 123 T HN 0.809 nan 8.240 nan 0.000 0.458 124 R N 2.947 123.498 120.500 0.086 0.000 2.317 124 R HA 0.330 4.669 4.340 -0.003 0.000 0.208 124 R C 0.742 177.105 176.300 0.105 0.000 0.914 124 R CA -0.227 55.966 56.100 0.155 0.000 1.060 124 R CB 0.400 30.449 30.300 -0.418 0.000 1.015 124 R HN 0.384 nan 8.270 nan 0.000 0.498 125 R N 0.902 121.431 120.500 0.048 0.000 3.237 125 R HA 0.297 4.635 4.340 -0.003 0.000 0.193 125 R C -0.484 175.889 176.300 0.122 0.000 1.551 125 R CA -0.748 55.393 56.100 0.068 0.000 0.855 125 R CB 0.410 30.718 30.300 0.013 0.000 2.062 125 R HN 0.053 nan 8.270 nan 0.000 0.507 126 E N 1.144 121.417 120.200 0.122 0.000 2.283 126 E HA 0.029 4.377 4.350 -0.003 0.000 0.278 126 E C 1.054 177.769 176.600 0.191 0.000 1.027 126 E CA -0.232 56.260 56.400 0.153 0.000 0.843 126 E CB 1.565 31.353 29.700 0.146 0.000 1.062 126 E HN 0.401 nan 8.360 nan 0.000 0.401 127 V N 1.237 121.273 119.914 0.202 0.000 2.358 127 V HA -0.283 3.836 4.120 -0.003 0.000 0.246 127 V C 2.090 178.335 176.094 0.252 0.000 1.047 127 V CA 2.072 64.512 62.300 0.233 0.000 1.035 127 V CB -0.755 31.186 31.823 0.197 0.000 0.658 127 V HN 0.814 nan 8.190 nan 0.000 0.452 128 H N 1.743 120.887 119.070 0.122 0.000 2.289 128 H HA -0.154 4.401 4.556 -0.003 0.000 0.296 128 H C 2.251 177.664 175.328 0.141 0.000 1.091 128 H CA 2.900 59.005 56.048 0.095 0.000 1.274 128 H CB -0.793 28.997 29.762 0.047 0.000 1.364 128 H HN 0.471 nan 8.280 nan 0.000 0.490 129 T N -0.445 114.136 114.554 0.044 0.000 2.737 129 T HA -0.177 4.171 4.350 -0.003 0.000 0.265 129 T C 1.662 176.387 174.700 0.041 0.000 1.038 129 T CA 1.441 63.526 62.100 -0.025 0.000 1.144 129 T CB -0.703 68.204 68.868 0.065 0.000 0.866 129 T HN 0.370 nan 8.240 nan 0.000 0.434 130 Y N 0.525 120.830 120.300 0.007 0.000 2.224 130 Y HA -0.123 4.426 4.550 -0.003 0.000 0.289 130 Y C 2.191 178.085 175.900 -0.009 0.000 1.146 130 Y CA 0.521 58.623 58.100 0.004 0.000 1.182 130 Y CB -0.547 37.941 38.460 0.047 0.000 0.983 130 Y HN 0.301 nan 8.280 nan 0.000 0.524 131 Y N -0.063 120.204 120.300 -0.055 0.000 2.097 131 Y HA -0.319 4.230 4.550 -0.002 0.000 0.282 131 Y C 2.142 177.909 175.900 -0.221 0.000 1.152 131 Y CA 2.187 60.201 58.100 -0.144 0.000 1.136 131 Y CB -0.578 37.827 38.460 -0.093 0.000 0.975 131 Y HN 0.083 nan 8.280 nan 0.000 0.498 132 L N 0.037 121.225 121.223 -0.058 0.000 2.046 132 L HA -0.229 4.110 4.340 -0.003 0.000 0.208 132 L C 2.403 179.130 176.870 -0.239 0.000 1.077 132 L CA 1.734 56.489 54.840 -0.141 0.000 0.747 132 L CB -0.673 41.288 42.059 -0.163 0.000 0.896 132 L HN 0.324 nan 8.230 nan 0.000 0.432 133 E N 0.253 120.298 120.200 -0.259 0.000 2.049 133 E HA -0.304 4.044 4.350 -0.003 0.000 0.198 133 E C 2.156 178.518 176.600 -0.397 0.000 1.007 133 E CA 1.504 57.724 56.400 -0.299 0.000 0.809 133 E CB -0.121 29.397 29.700 -0.303 0.000 0.749 133 E HN 0.251 nan 8.360 nan 0.000 0.450 134 K N 0.766 120.842 120.400 -0.541 0.000 2.057 134 K HA -0.106 4.213 4.320 -0.003 0.000 0.207 134 K C 1.956 178.284 176.600 -0.453 0.000 1.049 134 K CA 1.291 57.257 56.287 -0.535 0.000 0.931 134 K CB -0.352 31.792 32.500 -0.594 0.000 0.714 134 K HN 0.143 nan 8.250 nan 0.000 0.440 135 A N 0.334 122.858 122.820 -0.493 0.000 1.972 135 A HA -0.179 4.139 4.320 -0.003 0.000 0.219 135 A C 1.678 179.116 177.584 -0.244 0.000 1.169 135 A CA 2.060 53.865 52.037 -0.387 0.000 0.635 135 A CB -0.605 18.170 19.000 -0.375 0.000 0.810 135 A HN 0.482 nan 8.150 nan 0.000 0.446 136 N N -1.261 117.298 118.700 -0.236 0.000 2.415 136 N HA -0.007 4.732 4.740 -0.003 0.000 0.176 136 N C 1.729 177.117 175.510 -0.203 0.000 1.042 136 N CA 0.731 53.677 53.050 -0.172 0.000 0.902 136 N CB 0.007 38.411 38.487 -0.138 0.000 0.986 136 N HN 0.556 nan 8.380 nan 0.000 0.447 137 K N 1.705 121.924 120.400 -0.302 0.000 2.001 137 K HA -0.082 4.236 4.320 -0.003 0.000 0.208 137 K C 1.775 178.023 176.600 -0.587 0.000 1.048 137 K CA 1.223 57.237 56.287 -0.455 0.000 0.932 137 K CB -0.043 32.143 32.500 -0.523 0.000 0.715 137 K HN 0.297 nan 8.250 nan 0.000 0.437 138 I N -2.412 117.914 120.570 -0.406 0.000 3.603 138 I HA 0.138 4.306 4.170 -0.003 0.000 0.297 138 I C -0.303 175.842 176.117 0.046 0.000 1.269 138 I CA -0.041 61.158 61.300 -0.169 0.000 1.361 138 I CB 0.082 38.019 38.000 -0.104 0.000 1.063 138 I HN -0.039 nan 8.210 nan 0.000 0.448 139 K N 1.873 122.257 120.400 -0.028 0.000 3.035 139 K HA -0.233 4.086 4.320 -0.003 0.000 0.262 139 K C 1.389 177.992 176.600 0.006 0.000 1.024 139 K CA 0.754 57.043 56.287 0.003 0.000 0.748 139 K CB -1.972 30.561 32.500 0.055 0.000 1.247 139 K HN 0.825 nan 8.250 nan 0.000 0.482 140 S N 0.271 115.949 115.700 -0.038 0.000 2.472 140 S HA -0.489 3.979 4.470 -0.003 0.000 0.292 140 S C 1.582 176.199 174.600 0.028 0.000 1.175 140 S CA 2.600 60.787 58.200 -0.021 0.000 1.249 140 S CB -0.645 62.502 63.200 -0.088 0.000 1.208 140 S HN 0.748 nan 8.310 nan 0.000 0.442 141 E N 0.565 120.778 120.200 0.021 0.000 3.865 141 E HA -0.465 3.883 4.350 -0.003 0.000 0.284 141 E C 1.420 178.058 176.600 0.062 0.000 1.315 141 E CA 1.994 58.418 56.400 0.041 0.000 1.960 141 E CB -1.815 27.914 29.700 0.047 0.000 1.748 141 E HN 0.627 nan 8.360 nan 0.000 0.299 142 K N 0.841 121.294 120.400 0.089 0.000 2.305 142 K HA 0.112 4.430 4.320 -0.003 0.000 0.199 142 K C 0.231 176.924 176.600 0.154 0.000 1.047 142 K CA 1.023 57.382 56.287 0.120 0.000 0.976 142 K CB 0.201 32.783 32.500 0.136 0.000 0.765 142 K HN 0.277 nan 8.250 nan 0.000 0.474 143 T N 1.276 115.916 114.554 0.143 0.000 2.799 143 T HA 0.021 4.369 4.350 -0.003 0.000 0.296 143 T C -0.356 174.414 174.700 0.118 0.000 0.947 143 T CA 0.015 62.212 62.100 0.162 0.000 1.141 143 T CB 0.287 69.226 68.868 0.119 0.000 0.891 143 T HN 0.128 nan 8.240 nan 0.000 0.533 144 H N 2.511 121.610 119.070 0.049 0.000 2.615 144 H HA 0.463 5.018 4.556 -0.003 0.000 0.363 144 H C -0.113 175.214 175.328 -0.002 0.000 1.148 144 H CA -0.040 56.021 56.048 0.022 0.000 1.401 144 H CB 0.394 30.171 29.762 0.025 0.000 1.461 144 H HN 0.489 nan 8.280 nan 0.000 0.588 145 I N 3.215 123.662 120.570 -0.205 0.000 2.466 145 I HA 0.188 4.357 4.170 -0.003 0.000 0.289 145 I C -0.778 175.333 176.117 -0.009 0.000 1.026 145 I CA -0.419 60.808 61.300 -0.122 0.000 1.078 145 I CB 1.582 39.368 38.000 -0.356 0.000 1.249 145 I HN 0.619 nan 8.210 nan 0.000 0.429 146 H N 6.461 125.515 119.070 -0.026 0.000 2.646 146 H HA 0.547 5.101 4.556 -0.003 0.000 0.328 146 H C -1.132 174.176 175.328 -0.033 0.000 0.998 146 H CA -0.791 55.238 56.048 -0.032 0.000 1.225 146 H CB 1.133 30.919 29.762 0.041 0.000 1.457 146 H HN 0.319 nan 8.280 nan 0.000 0.505 147 I N 5.894 126.574 120.570 0.184 0.000 2.441 147 I HA 0.242 4.410 4.170 -0.003 0.000 0.295 147 I C -0.653 175.465 176.117 0.001 0.000 0.994 147 I CA -0.495 60.927 61.300 0.204 0.000 1.144 147 I CB 0.861 39.035 38.000 0.289 0.000 1.314 147 I HN 0.524 nan 8.210 nan 0.000 0.445 148 F N 3.030 123.134 119.950 0.256 0.000 2.546 148 F HA 0.520 5.045 4.527 -0.003 0.000 0.320 148 F C 0.657 176.521 175.800 0.107 0.000 1.076 148 F CA -0.519 57.580 58.000 0.165 0.000 0.928 148 F CB 2.164 41.198 39.000 0.056 0.000 1.189 148 F HN 0.486 nan 8.300 nan 0.000 0.465 149 S N 0.924 116.803 115.700 0.299 0.000 2.739 149 S HA 0.531 5.000 4.470 -0.003 0.000 0.306 149 S C 0.152 174.894 174.600 0.236 0.000 1.115 149 S CA -0.544 57.816 58.200 0.267 0.000 0.985 149 S CB 0.954 64.319 63.200 0.275 0.000 1.133 149 S HN 0.457 nan 8.310 nan 0.000 0.541 150 F N 0.891 121.026 119.950 0.309 0.000 2.456 150 F HA 0.076 4.602 4.527 -0.003 0.000 0.298 150 F C 2.800 178.762 175.800 0.270 0.000 1.104 150 F CA 1.198 59.383 58.000 0.307 0.000 1.435 150 F CB -0.361 38.863 39.000 0.373 0.000 1.078 150 F HN 0.830 nan 8.300 nan 0.000 0.546 151 T N -3.489 111.305 114.554 0.399 0.000 3.113 151 T HA 0.339 4.687 4.350 -0.003 0.000 0.256 151 T C 1.780 176.691 174.700 0.351 0.000 1.131 151 T CA 0.719 62.976 62.100 0.262 0.000 1.074 151 T CB -0.025 68.963 68.868 0.200 0.000 0.944 151 T HN 0.413 nan 8.240 nan 0.000 0.516 152 G N 0.586 109.639 108.800 0.422 0.000 2.179 152 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.220 152 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.220 152 G C -0.203 174.853 174.900 0.261 0.000 0.990 152 G CA -0.144 45.209 45.100 0.422 0.000 0.646 152 G HN 0.622 nan 8.290 nan 0.000 0.517 153 E N 0.811 121.148 120.200 0.228 0.000 2.345 153 E HA 0.551 4.899 4.350 -0.003 0.000 0.259 153 E C 0.426 177.129 176.600 0.173 0.000 1.117 153 E CA 0.156 56.658 56.400 0.171 0.000 0.913 153 E CB 0.559 30.350 29.700 0.152 0.000 1.057 153 E HN 0.692 nan 8.360 nan 0.000 0.432 154 E N 0.902 121.176 120.200 0.123 0.000 2.433 154 E HA 0.588 4.936 4.350 -0.003 0.000 0.278 154 E C -1.148 175.544 176.600 0.153 0.000 0.976 154 E CA -0.953 55.505 56.400 0.097 0.000 0.793 154 E CB 1.592 31.325 29.700 0.056 0.000 1.311 154 E HN 0.139 nan 8.360 nan 0.000 0.460 155 M N 1.126 120.781 119.600 0.092 0.000 2.322 155 M HA 0.654 5.133 4.480 -0.003 0.000 0.285 155 M C -1.899 174.244 176.300 -0.262 0.000 1.119 155 M CA -0.234 55.061 55.300 -0.008 0.000 0.953 155 M CB 2.054 34.648 32.600 -0.010 0.000 1.701 155 M HN 0.905 nan 8.290 nan 0.000 0.479 156 A N 2.095 124.542 122.820 -0.621 0.000 2.515 156 A HA 0.819 5.137 4.320 -0.003 0.000 0.296 156 A C -0.473 176.773 177.584 -0.564 0.000 1.094 156 A CA -0.557 51.053 52.037 -0.711 0.000 0.718 156 A CB 1.027 19.252 19.000 -1.292 0.000 1.307 156 A HN 0.667 nan 8.150 nan 0.000 0.408 157 T N 2.148 116.421 114.554 -0.468 0.000 2.866 157 T HA 0.176 4.524 4.350 -0.003 0.000 0.293 157 T C 0.434 174.947 174.700 -0.312 0.000 1.005 157 T CA 1.172 63.011 62.100 -0.435 0.000 1.162 157 T CB -0.278 68.118 68.868 -0.787 0.000 0.968 157 T HN 0.697 nan 8.240 nan 0.000 0.530 158 K N 1.752 122.043 120.400 -0.182 0.000 3.088 158 K HA -0.233 4.085 4.320 -0.003 0.000 0.273 158 K C 0.755 177.308 176.600 -0.079 0.000 1.111 158 K CA 0.418 56.657 56.287 -0.080 0.000 0.803 158 K CB -1.864 30.642 32.500 0.010 0.000 1.226 158 K HN 1.086 nan 8.250 nan 0.000 0.485 159 A N 0.293 123.009 122.820 -0.174 0.000 2.748 159 A HA -0.241 4.077 4.320 -0.003 0.000 0.297 159 A C -0.040 177.516 177.584 -0.048 0.000 1.508 159 A CA 1.501 53.478 52.037 -0.099 0.000 0.799 159 A CB -0.988 18.059 19.000 0.078 0.000 1.011 159 A HN 0.518 nan 8.150 nan 0.000 0.500 160 D N -1.525 118.770 120.400 -0.176 0.000 2.414 160 D HA 0.557 5.196 4.640 -0.003 0.000 0.232 160 D C 0.283 176.500 176.300 -0.138 0.000 1.070 160 D CA -0.434 53.559 54.000 -0.011 0.000 0.839 160 D CB 0.282 41.137 40.800 0.091 0.000 1.079 160 D HN 0.284 nan 8.370 nan 0.000 0.521 161 Y N 2.516 122.846 120.300 0.049 0.000 2.466 161 Y HA 0.047 4.595 4.550 -0.003 0.000 0.272 161 Y C 1.943 177.967 175.900 0.207 0.000 1.169 161 Y CA 0.300 58.431 58.100 0.052 0.000 1.285 161 Y CB 0.364 38.843 38.460 0.033 0.000 1.078 161 Y HN 0.485 nan 8.280 nan 0.000 0.523 162 T N -0.543 114.129 114.554 0.197 0.000 12.940 162 T HA -0.319 4.029 4.350 -0.003 0.000 0.419 162 T C 0.330 175.093 174.700 0.105 0.000 1.444 162 T CA 1.707 63.901 62.100 0.157 0.000 2.373 162 T CB -1.367 67.681 68.868 0.301 0.000 2.821 162 T HN 0.122 nan 8.240 nan 0.000 0.696 163 L N 3.066 124.329 121.223 0.066 0.000 2.399 163 L HA 0.503 4.841 4.340 -0.003 0.000 0.265 163 L C 0.649 177.537 176.870 0.030 0.000 1.089 163 L CA -1.037 53.756 54.840 -0.079 0.000 0.802 163 L CB 0.423 42.296 42.059 -0.309 0.000 1.180 163 L HN 0.520 nan 8.230 nan 0.000 0.454 164 D N -0.154 120.260 120.400 0.024 0.000 2.360 164 D HA -0.012 4.627 4.640 -0.003 0.000 0.242 164 D C 0.685 177.016 176.300 0.051 0.000 1.184 164 D CA -0.413 53.618 54.000 0.052 0.000 0.930 164 D CB 0.635 41.472 40.800 0.063 0.000 1.161 164 D HN 0.383 nan 8.370 nan 0.000 0.447 165 E N 0.233 120.457 120.200 0.040 0.000 2.130 165 E HA -0.256 4.093 4.350 -0.003 0.000 0.196 165 E C 1.478 178.094 176.600 0.027 0.000 0.998 165 E CA 1.208 57.623 56.400 0.025 0.000 0.806 165 E CB -0.050 29.654 29.700 0.007 0.000 0.738 165 E HN 0.771 nan 8.360 nan 0.000 0.459 166 E N 0.345 120.565 120.200 0.032 0.000 2.112 166 E HA -0.080 4.268 4.350 -0.003 0.000 0.190 166 E C 2.027 178.642 176.600 0.026 0.000 0.979 166 E CA 0.668 57.082 56.400 0.024 0.000 0.814 166 E CB 0.215 29.933 29.700 0.031 0.000 0.762 166 E HN 0.025 nan 8.360 nan 0.000 0.460 167 S N 0.728 116.460 115.700 0.054 0.000 2.356 167 S HA -0.130 4.339 4.470 -0.003 0.000 0.223 167 S C 1.871 176.470 174.600 -0.003 0.000 1.032 167 S CA 1.038 59.273 58.200 0.058 0.000 1.005 167 S CB -0.197 63.082 63.200 0.132 0.000 0.867 167 S HN 0.278 nan 8.310 nan 0.000 0.449 168 R N 1.154 121.669 120.500 0.025 0.000 2.115 168 R HA 0.048 4.387 4.340 -0.003 0.000 0.230 168 R C 2.538 178.866 176.300 0.047 0.000 1.111 168 R CA 1.105 57.268 56.100 0.104 0.000 0.976 168 R CB -0.452 29.980 30.300 0.220 0.000 0.870 168 R HN 0.410 nan 8.270 nan 0.000 0.445 169 A N 1.375 124.193 122.820 -0.003 0.000 1.930 169 A HA -0.152 4.166 4.320 -0.003 0.000 0.217 169 A C 2.040 179.541 177.584 -0.139 0.000 1.175 169 A CA 1.060 53.056 52.037 -0.068 0.000 0.627 169 A CB -0.270 18.701 19.000 -0.048 0.000 0.815 169 A HN 0.221 nan 8.150 nan 0.000 0.443 170 R N -0.518 119.918 120.500 -0.106 0.000 2.092 170 R HA 0.013 4.351 4.340 -0.003 0.000 0.231 170 R C 1.905 178.098 176.300 -0.179 0.000 1.119 170 R CA 1.440 57.463 56.100 -0.127 0.000 0.970 170 R CB -0.463 29.786 30.300 -0.084 0.000 0.864 170 R HN 0.546 nan 8.270 nan 0.000 0.440 171 I N 1.060 121.504 120.570 -0.211 0.000 2.226 171 I HA -0.272 3.897 4.170 -0.003 0.000 0.245 171 I C 2.205 178.124 176.117 -0.329 0.000 1.100 171 I CA 1.418 62.521 61.300 -0.329 0.000 1.374 171 I CB -0.184 37.471 38.000 -0.575 0.000 1.057 171 I HN 0.115 nan 8.210 nan 0.000 0.413 172 K N -0.134 120.097 120.400 -0.282 0.000 2.097 172 K HA -0.190 4.128 4.320 -0.003 0.000 0.206 172 K C 2.221 178.389 176.600 -0.719 0.000 1.049 172 K CA 1.837 57.906 56.287 -0.363 0.000 0.933 172 K CB -0.326 32.006 32.500 -0.280 0.000 0.717 172 K HN 0.244 nan 8.250 nan 0.000 0.442 173 T N 0.601 114.790 114.554 -0.608 0.000 2.684 173 T HA -0.187 4.161 4.350 -0.003 0.000 0.267 173 T C 1.914 176.491 174.700 -0.205 0.000 1.036 173 T CA 1.615 63.424 62.100 -0.485 0.000 1.148 173 T CB -0.074 68.656 68.868 -0.230 0.000 0.863 173 T HN 0.089 nan 8.240 nan 0.000 0.436 174 R N 0.676 121.076 120.500 -0.166 0.000 2.081 174 R HA 0.113 4.451 4.340 -0.003 0.000 0.235 174 R C 2.424 178.725 176.300 0.001 0.000 1.131 174 R CA 1.538 57.593 56.100 -0.074 0.000 0.960 174 R CB -1.025 29.219 30.300 -0.093 0.000 0.856 174 R HN 0.476 nan 8.270 nan 0.000 0.436 175 L N -0.446 120.748 121.223 -0.049 0.000 2.046 175 L HA -0.129 4.209 4.340 -0.003 0.000 0.208 175 L C 2.176 179.242 176.870 0.326 0.000 1.077 175 L CA 0.918 55.777 54.840 0.032 0.000 0.747 175 L CB -0.570 41.353 42.059 -0.226 0.000 0.896 175 L HN 0.112 nan 8.230 nan 0.000 0.432 176 F N 0.839 120.824 119.950 0.057 0.000 2.043 176 F HA -0.292 4.233 4.527 -0.003 0.000 0.297 176 F C 2.781 178.591 175.800 0.017 0.000 1.118 176 F CA 1.865 59.883 58.000 0.031 0.000 1.202 176 F CB -1.571 37.431 39.000 0.003 0.000 0.965 176 F HN 0.073 nan 8.300 nan 0.000 0.482 177 T N 0.972 115.679 114.554 0.255 0.000 2.708 177 T HA -0.174 4.174 4.350 -0.003 0.000 0.266 177 T C 2.224 177.000 174.700 0.127 0.000 1.037 177 T CA 1.680 63.860 62.100 0.133 0.000 1.146 177 T CB -0.579 68.335 68.868 0.076 0.000 0.865 177 T HN 0.153 nan 8.240 nan 0.000 0.435 178 I N 0.899 121.585 120.570 0.193 0.000 2.127 178 I HA -0.219 3.949 4.170 -0.003 0.000 0.241 178 I C 2.914 179.131 176.117 0.166 0.000 1.075 178 I CA 1.329 62.798 61.300 0.281 0.000 1.334 178 I CB -0.452 37.819 38.000 0.451 0.000 1.040 178 I HN 0.102 nan 8.210 nan 0.000 0.405 179 R N 1.616 122.211 120.500 0.158 0.000 2.091 179 R HA -0.261 4.077 4.340 -0.003 0.000 0.238 179 R C 2.225 178.313 176.300 -0.353 0.000 1.136 179 R CA 2.582 58.516 56.100 -0.278 0.000 0.959 179 R CB -0.388 29.611 30.300 -0.501 0.000 0.856 179 R HN 0.618 nan 8.270 nan 0.000 0.437 180 Q N -0.516 119.164 119.800 -0.200 0.000 2.172 180 Q HA -0.056 4.282 4.340 -0.003 0.000 0.200 180 Q C 1.767 177.681 176.000 -0.143 0.000 0.964 180 Q CA 1.283 56.971 55.803 -0.191 0.000 0.855 180 Q CB -0.188 28.474 28.738 -0.126 0.000 0.918 180 Q HN 0.141 nan 8.270 nan 0.000 0.444 181 E N 0.881 121.020 120.200 -0.101 0.000 2.047 181 E HA -0.051 4.297 4.350 -0.003 0.000 0.191 181 E C 1.916 178.317 176.600 -0.332 0.000 0.987 181 E CA 1.420 57.760 56.400 -0.099 0.000 0.799 181 E CB -0.186 29.580 29.700 0.109 0.000 0.752 181 E HN 0.439 nan 8.360 nan 0.000 0.449 182 M N -0.396 118.890 119.600 -0.524 0.000 2.073 182 M HA -0.227 4.252 4.480 -0.003 0.000 0.258 182 M C 2.293 178.479 176.300 -0.191 0.000 1.070 182 M CA 1.867 56.856 55.300 -0.519 0.000 1.103 182 M CB -0.457 31.969 32.600 -0.289 0.000 1.321 182 M HN 0.171 nan 8.290 nan 0.000 0.405 183 A N -0.387 122.364 122.820 -0.116 0.000 1.908 183 A HA -0.177 4.141 4.320 -0.003 0.000 0.218 183 A C 2.266 179.814 177.584 -0.059 0.000 1.181 183 A CA 2.265 54.275 52.037 -0.046 0.000 0.627 183 A CB -0.930 17.979 19.000 -0.152 0.000 0.818 183 A HN 0.476 nan 8.150 nan 0.000 0.445 184 S N -0.513 115.132 115.700 -0.092 0.000 2.387 184 S HA -0.176 4.292 4.470 -0.003 0.000 0.230 184 S C 1.828 176.396 174.600 -0.053 0.000 1.035 184 S CA 1.580 59.740 58.200 -0.066 0.000 1.014 184 S CB -0.281 62.882 63.200 -0.062 0.000 0.836 184 S HN 0.654 nan 8.310 nan 0.000 0.466 185 R N 0.126 120.578 120.500 -0.081 0.000 2.317 185 R HA 0.212 4.550 4.340 -0.003 0.000 0.208 185 R C 1.352 177.628 176.300 -0.039 0.000 0.914 185 R CA 0.518 56.583 56.100 -0.059 0.000 1.060 185 R CB 0.044 30.293 30.300 -0.085 0.000 1.015 185 R HN 0.441 nan 8.270 nan 0.000 0.498 186 G N 0.836 109.620 108.800 -0.027 0.000 2.136 186 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.242 186 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.242 186 G C 0.452 175.357 174.900 0.007 0.000 0.989 186 G CA -0.254 44.846 45.100 0.001 0.000 0.682 186 G HN 0.165 nan 8.290 nan 0.000 0.522 187 L N -0.719 120.496 121.223 -0.013 0.000 2.513 187 L HA 0.338 4.676 4.340 -0.003 0.000 0.222 187 L C 2.238 179.142 176.870 0.055 0.000 1.096 187 L CA 0.719 55.546 54.840 -0.022 0.000 0.857 187 L CB -0.958 41.016 42.059 -0.142 0.000 1.026 187 L HN 0.599 nan 8.230 nan 0.000 0.469 188 W N 0.848 122.095 121.300 -0.089 0.000 2.418 188 W HA -0.209 4.450 4.660 -0.003 0.000 0.292 188 W C 1.577 178.101 176.519 0.010 0.000 1.213 188 W CA 1.376 58.701 57.345 -0.034 0.000 1.283 188 W CB 0.163 29.580 29.460 -0.071 0.000 1.119 188 W HN 0.248 nan 8.180 nan 0.000 0.542 189 D N -0.128 120.254 120.400 -0.030 0.000 2.104 189 D HA -0.235 4.404 4.640 -0.003 0.000 0.194 189 D C 2.483 178.662 176.300 -0.202 0.000 0.994 189 D CA 2.570 56.491 54.000 -0.132 0.000 0.830 189 D CB -0.258 40.533 40.800 -0.015 0.000 0.959 189 D HN -0.036 nan 8.370 nan 0.000 0.452 190 S N -1.340 114.291 115.700 -0.114 0.000 2.371 190 S HA -0.141 4.328 4.470 -0.003 0.000 0.224 190 S C 1.780 176.301 174.600 -0.132 0.000 1.029 190 S CA 0.448 58.590 58.200 -0.097 0.000 0.978 190 S CB -0.502 62.681 63.200 -0.028 0.000 0.833 190 S HN 0.299 nan 8.310 nan 0.000 0.466 191 F N 3.054 122.818 119.950 -0.309 0.000 2.091 191 F HA -0.100 4.425 4.527 -0.003 0.000 0.299 191 F C 2.442 177.892 175.800 -0.584 0.000 1.103 191 F CA 2.131 59.898 58.000 -0.390 0.000 1.228 191 F CB -0.630 38.135 39.000 -0.392 0.000 0.984 191 F HN 0.164 nan 8.300 nan 0.000 0.477 192 R N 0.203 120.129 120.500 -0.957 0.000 2.073 192 R HA -0.234 4.105 4.340 -0.003 0.000 0.234 192 R C 2.250 178.228 176.300 -0.536 0.000 1.134 192 R CA 1.956 57.471 56.100 -0.975 0.000 0.952 192 R CB -0.423 29.206 30.300 -1.120 0.000 0.850 192 R HN 0.515 nan 8.270 nan 0.000 0.433 193 Q N 0.117 119.693 119.800 -0.373 0.000 2.226 193 Q HA -0.098 4.241 4.340 -0.003 0.000 0.204 193 Q C 1.725 177.601 176.000 -0.207 0.000 0.975 193 Q CA 1.939 57.605 55.803 -0.229 0.000 0.866 193 Q CB -0.363 28.283 28.738 -0.153 0.000 0.915 193 Q HN 0.344 nan 8.270 nan 0.000 0.440 194 S N -0.118 115.438 115.700 -0.240 0.000 2.515 194 S HA -0.128 4.340 4.470 -0.003 0.000 0.231 194 S C 0.708 175.191 174.600 -0.195 0.000 0.987 194 S CA 0.139 58.232 58.200 -0.179 0.000 0.936 194 S CB -0.347 62.772 63.200 -0.135 0.000 0.766 194 S HN 0.549 nan 8.310 nan 0.000 0.528 195 E N 1.248 121.284 120.200 -0.275 0.000 2.493 195 E HA 0.030 4.379 4.350 -0.003 0.000 0.255 195 E C 0.972 177.497 176.600 -0.126 0.000 0.999 195 E CA -0.014 56.243 56.400 -0.239 0.000 0.934 195 E CB 0.396 29.924 29.700 -0.287 0.000 0.940 195 E HN 0.370 nan 8.360 nan 0.000 0.473 196 R N 2.936 123.386 120.500 -0.084 0.000 2.191 196 R HA 0.171 4.509 4.340 -0.003 0.000 0.196 196 R C 0.753 177.061 176.300 0.014 0.000 0.991 196 R CA 0.590 56.667 56.100 -0.038 0.000 1.075 196 R CB 0.442 30.717 30.300 -0.041 0.000 1.040 196 R HN 0.846 nan 8.270 nan 0.000 0.526 197 G N 0.000 108.836 108.800 0.060 0.000 5.446 197 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 197 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 197 G CA 0.000 45.223 45.100 0.205 0.000 0.502 197 G HN 0.000 nan 8.290 nan 0.000 0.925