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 2pf4_1_F DATA FIRST_RESID 1 DATA SEQUENCE MDKVLNREES LQLMDLLGLE RSAWGNIPLM RKAYLKKCKE XXXXXXXXEE DATA SEQUENCE KMKKMNTLYK KMEDGVKYAH QPDFXXXXXX XXXXXXSLNP GVDAIYCKQW DATA SEQUENCE PECVKKMSTN CICLLCLLRM KHENRKLYRK DPLVWVDCYC FDCFRMWFGL DATA SEQUENCE DLCEGTLLLW CDIIGQTTYR DL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.169 176.300 -0.218 0.000 1.140 1 M CA 0.000 54.953 55.300 -0.578 0.000 0.988 1 M CB 0.000 32.051 32.600 -0.914 0.000 1.302 2 D N 0.395 120.818 120.400 0.038 0.000 3.043 2 D HA -0.251 4.389 4.640 0.001 0.000 0.215 2 D C -0.001 176.359 176.300 0.100 0.000 1.165 2 D CA 2.341 56.455 54.000 0.191 0.000 0.953 2 D CB -1.189 39.753 40.800 0.236 0.000 1.115 2 D HN 0.505 nan 8.370 nan 0.000 0.392 3 K N -0.462 119.956 120.400 0.030 0.000 3.320 3 K HA 0.543 4.863 4.320 0.001 0.000 0.194 3 K C -1.511 175.067 176.600 -0.038 0.000 1.085 3 K CA -0.307 55.967 56.287 -0.021 0.000 0.901 3 K CB 2.053 34.513 32.500 -0.067 0.000 0.765 3 K HN 0.149 nan 8.250 nan 0.000 0.480 4 V N 1.707 121.654 119.914 0.054 0.000 2.697 4 V HA 0.322 4.443 4.120 0.001 0.000 0.300 4 V C 0.162 176.411 176.094 0.259 0.000 1.115 4 V CA -1.191 61.168 62.300 0.098 0.000 0.912 4 V CB 1.320 33.171 31.823 0.048 0.000 1.024 4 V HN 0.353 nan 8.190 nan 0.000 0.431 5 L N 2.389 123.710 121.223 0.164 0.000 7.157 5 L HA -0.299 4.042 4.340 0.001 0.000 0.086 5 L C 0.170 177.095 176.870 0.092 0.000 1.328 5 L CA 1.569 56.475 54.840 0.109 0.000 1.636 5 L CB -0.620 41.481 42.059 0.071 0.000 2.707 5 L HN 1.109 nan 8.230 nan 0.000 1.092 6 N N -2.621 116.089 118.700 0.017 0.000 3.039 6 N HA 0.484 5.224 4.740 0.001 0.000 0.257 6 N C -0.145 175.325 175.510 -0.066 0.000 1.497 6 N CA -0.707 52.352 53.050 0.014 0.000 0.861 6 N CB 0.859 39.348 38.487 0.003 0.000 1.479 6 N HN 0.400 nan 8.380 nan 0.000 0.547 7 R N -0.005 120.469 120.500 -0.044 0.000 2.094 7 R HA -0.107 4.233 4.340 0.001 0.000 0.239 7 R C 1.168 177.383 176.300 -0.141 0.000 1.137 7 R CA 2.084 58.128 56.100 -0.092 0.000 0.943 7 R CB -0.634 29.636 30.300 -0.050 0.000 0.850 7 R HN 0.772 nan 8.270 nan 0.000 0.433 8 E N -0.099 120.042 120.200 -0.099 0.000 2.031 8 E HA -0.168 4.182 4.350 0.001 0.000 0.193 8 E C 1.993 178.520 176.600 -0.122 0.000 0.994 8 E CA 1.931 58.276 56.400 -0.093 0.000 0.800 8 E CB -0.084 29.581 29.700 -0.059 0.000 0.752 8 E HN 0.461 nan 8.360 nan 0.000 0.447 9 E N -0.142 119.984 120.200 -0.123 0.000 2.106 9 E HA -0.144 4.206 4.350 0.001 0.000 0.192 9 E C 2.103 178.570 176.600 -0.223 0.000 0.984 9 E CA 1.176 57.501 56.400 -0.124 0.000 0.806 9 E CB -0.061 29.591 29.700 -0.080 0.000 0.750 9 E HN 0.246 nan 8.360 nan 0.000 0.458 10 S N 0.736 116.192 115.700 -0.407 0.000 2.368 10 S HA -0.172 4.298 4.470 0.001 0.000 0.225 10 S C 1.959 176.217 174.600 -0.570 0.000 1.030 10 S CA 0.781 58.472 58.200 -0.849 0.000 0.999 10 S CB -0.318 61.870 63.200 -1.688 0.000 0.844 10 S HN 0.047 nan 8.310 nan 0.000 0.459 11 L N 1.835 122.830 121.223 -0.379 0.000 2.017 11 L HA -0.017 4.323 4.340 0.001 0.000 0.208 11 L C 3.043 179.840 176.870 -0.122 0.000 1.073 11 L CA 1.862 56.578 54.840 -0.207 0.000 0.745 11 L CB -1.357 40.613 42.059 -0.148 0.000 0.894 11 L HN 0.451 nan 8.230 nan 0.000 0.432 12 Q N -0.918 118.815 119.800 -0.112 0.000 2.084 12 Q HA -0.242 4.098 4.340 0.001 0.000 0.202 12 Q C 2.265 178.250 176.000 -0.026 0.000 0.978 12 Q CA 1.715 57.484 55.803 -0.056 0.000 0.844 12 Q CB -0.196 28.512 28.738 -0.050 0.000 0.898 12 Q HN 0.392 nan 8.270 nan 0.000 0.426 13 L N -0.209 120.994 121.223 -0.032 0.000 2.093 13 L HA -0.138 4.202 4.340 0.001 0.000 0.208 13 L C 2.184 179.090 176.870 0.061 0.000 1.085 13 L CA 1.589 56.450 54.840 0.035 0.000 0.755 13 L CB -0.343 41.752 42.059 0.060 0.000 0.904 13 L HN 0.250 nan 8.230 nan 0.000 0.435 14 M N -0.375 119.241 119.600 0.027 0.000 2.099 14 M HA -0.148 4.332 4.480 0.001 0.000 0.262 14 M C 1.841 178.176 176.300 0.059 0.000 1.067 14 M CA 1.612 56.957 55.300 0.074 0.000 1.124 14 M CB -0.612 32.023 32.600 0.058 0.000 1.353 14 M HN 0.280 nan 8.290 nan 0.000 0.410 15 D N -0.240 120.174 120.400 0.024 0.000 2.149 15 D HA -0.157 4.484 4.640 0.001 0.000 0.198 15 D C 2.037 178.355 176.300 0.030 0.000 0.990 15 D CA 1.380 55.393 54.000 0.022 0.000 0.839 15 D CB -0.201 40.602 40.800 0.005 0.000 0.948 15 D HN 0.375 nan 8.370 nan 0.000 0.460 16 L N 0.231 121.475 121.223 0.036 0.000 2.109 16 L HA -0.060 4.280 4.340 0.001 0.000 0.207 16 L C 2.489 179.388 176.870 0.049 0.000 1.086 16 L CA 0.372 55.237 54.840 0.041 0.000 0.760 16 L CB -0.175 41.915 42.059 0.051 0.000 0.910 16 L HN -0.010 nan 8.230 nan 0.000 0.437 17 L N -0.418 120.846 121.223 0.069 0.000 2.376 17 L HA -0.019 4.322 4.340 0.001 0.000 0.219 17 L C 1.608 178.509 176.870 0.051 0.000 1.133 17 L CA 0.866 55.748 54.840 0.070 0.000 0.816 17 L CB -0.531 41.591 42.059 0.106 0.000 0.933 17 L HN 0.550 nan 8.230 nan 0.000 0.449 18 G N -0.166 108.664 108.800 0.050 0.000 2.175 18 G HA2 -0.253 3.707 3.960 0.001 0.000 0.244 18 G HA3 -0.253 3.707 3.960 0.001 0.000 0.244 18 G C -0.122 174.810 174.900 0.054 0.000 0.982 18 G CA -0.241 44.883 45.100 0.040 0.000 0.641 18 G HN 0.101 nan 8.290 nan 0.000 0.527 19 L N 1.309 122.578 121.223 0.076 0.000 2.292 19 L HA 0.676 5.017 4.340 0.001 0.000 0.284 19 L C 0.705 177.635 176.870 0.101 0.000 1.065 19 L CA -1.393 53.506 54.840 0.097 0.000 0.806 19 L CB 1.206 43.345 42.059 0.134 0.000 1.175 19 L HN 0.316 nan 8.230 nan 0.000 0.431 20 E N 4.050 124.307 120.200 0.095 0.000 2.757 20 E HA -0.120 4.230 4.350 0.001 0.000 0.238 20 E C 0.038 176.708 176.600 0.117 0.000 1.057 20 E CA 0.398 56.851 56.400 0.089 0.000 0.952 20 E CB -0.063 29.685 29.700 0.080 0.000 0.934 20 E HN 0.393 nan 8.360 nan 0.000 0.518 21 R N 3.754 124.311 120.500 0.095 0.000 2.500 21 R HA -0.119 4.222 4.340 0.001 0.000 0.281 21 R C 0.307 176.688 176.300 0.134 0.000 0.953 21 R CA 1.426 57.587 56.100 0.102 0.000 1.108 21 R CB -0.007 30.322 30.300 0.048 0.000 0.901 21 R HN 0.954 nan 8.270 nan 0.000 0.410 22 S N 0.667 116.491 115.700 0.206 0.000 2.872 22 S HA -0.175 4.296 4.470 0.001 0.000 0.270 22 S C 0.426 175.231 174.600 0.342 0.000 1.345 22 S CA 0.377 58.724 58.200 0.245 0.000 1.080 22 S CB -1.931 61.357 63.200 0.146 0.000 1.328 22 S HN 0.908 nan 8.310 nan 0.000 0.692 23 A N 0.907 123.942 122.820 0.359 0.000 2.307 23 A HA 0.384 4.705 4.320 0.001 0.000 0.218 23 A C 0.460 178.381 177.584 0.561 0.000 1.228 23 A CA 0.194 52.483 52.037 0.418 0.000 0.857 23 A CB -0.411 18.765 19.000 0.294 0.000 0.897 23 A HN 1.085 nan 8.150 nan 0.000 0.495 24 W N 0.589 122.096 121.300 0.345 0.000 2.469 24 W HA 0.355 5.015 4.660 0.001 0.000 0.321 24 W C 0.649 177.466 176.519 0.498 0.000 1.415 24 W CA 1.098 58.646 57.345 0.338 0.000 1.308 24 W CB 0.082 29.687 29.460 0.241 0.000 1.368 24 W HN 0.500 nan 8.180 nan 0.000 0.546 25 G N 4.268 113.057 108.800 -0.017 0.000 2.428 25 G HA2 -0.304 3.656 3.960 0.001 0.000 0.199 25 G HA3 -0.304 3.656 3.960 0.001 0.000 0.199 25 G C 0.384 175.541 174.900 0.428 0.000 1.005 25 G CA -0.177 44.897 45.100 -0.043 0.000 0.671 25 G HN 0.543 nan 8.290 nan 0.000 0.485 26 N N 2.368 121.424 118.700 0.594 0.000 2.971 26 N HA 0.171 4.911 4.740 0.001 0.000 0.294 26 N C 1.917 177.625 175.510 0.331 0.000 1.210 26 N CA -0.165 53.212 53.050 0.544 0.000 1.157 26 N CB -0.256 38.500 38.487 0.448 0.000 1.450 26 N HN 0.309 nan 8.380 nan 0.000 0.527 27 I N 2.343 123.059 120.570 0.244 0.000 2.118 27 I HA -0.179 3.991 4.170 0.001 0.000 0.241 27 I C -0.648 175.582 176.117 0.189 0.000 1.070 27 I CA 1.123 62.521 61.300 0.163 0.000 1.327 27 I CB -2.350 35.703 38.000 0.089 0.000 1.034 27 I HN 0.296 nan 8.210 nan 0.000 0.405 28 P HA -0.131 nan 4.420 nan 0.000 0.223 28 P C 1.915 179.303 177.300 0.146 0.000 1.144 28 P CA 0.916 64.102 63.100 0.143 0.000 0.783 28 P CB 0.039 31.804 31.700 0.109 0.000 0.771 29 L N -0.543 120.784 121.223 0.172 0.000 2.145 29 L HA 0.039 4.380 4.340 0.001 0.000 0.201 29 L C 2.031 179.001 176.870 0.166 0.000 1.075 29 L CA 1.561 56.493 54.840 0.154 0.000 0.773 29 L CB -1.410 40.743 42.059 0.158 0.000 0.936 29 L HN -0.106 nan 8.230 nan 0.000 0.451 30 M N -1.832 117.895 119.600 0.211 0.000 2.279 30 M HA -0.119 4.361 4.480 0.001 0.000 0.264 30 M C 1.976 178.401 176.300 0.209 0.000 1.062 30 M CA 1.444 56.880 55.300 0.227 0.000 1.099 30 M CB -0.937 31.845 32.600 0.303 0.000 1.394 30 M HN 0.179 nan 8.290 nan 0.000 0.426 31 R N 1.102 121.746 120.500 0.241 0.000 2.189 31 R HA 0.020 4.361 4.340 0.001 0.000 0.218 31 R C 2.073 178.470 176.300 0.162 0.000 1.074 31 R CA 0.965 57.211 56.100 0.243 0.000 0.991 31 R CB -0.108 30.348 30.300 0.259 0.000 0.883 31 R HN 0.490 nan 8.270 nan 0.000 0.457 32 K N -0.043 120.434 120.400 0.129 0.000 2.186 32 K HA 0.058 4.379 4.320 0.001 0.000 0.202 32 K C 1.755 178.393 176.600 0.062 0.000 1.052 32 K CA 0.813 57.154 56.287 0.090 0.000 0.965 32 K CB 0.220 32.768 32.500 0.080 0.000 0.746 32 K HN 0.058 nan 8.250 nan 0.000 0.457 33 A N -0.163 122.699 122.820 0.070 0.000 2.072 33 A HA -0.077 4.243 4.320 0.001 0.000 0.216 33 A C 1.802 179.389 177.584 0.006 0.000 1.156 33 A CA 0.446 52.508 52.037 0.041 0.000 0.701 33 A CB -0.472 18.567 19.000 0.065 0.000 0.816 33 A HN 0.449 nan 8.150 nan 0.000 0.458 34 Y N 0.289 120.492 120.300 -0.162 0.000 2.089 34 Y HA -0.155 4.395 4.550 0.001 0.000 0.282 34 Y C 1.852 177.641 175.900 -0.186 0.000 1.139 34 Y CA 1.952 59.873 58.100 -0.299 0.000 1.123 34 Y CB -0.525 37.472 38.460 -0.772 0.000 0.980 34 Y HN 0.188 nan 8.280 nan 0.000 0.493 35 L N 0.820 121.969 121.223 -0.124 0.000 2.263 35 L HA -0.258 4.083 4.340 0.001 0.000 0.216 35 L C 2.563 179.334 176.870 -0.166 0.000 1.111 35 L CA 1.857 56.613 54.840 -0.139 0.000 0.773 35 L CB -0.451 41.621 42.059 0.022 0.000 0.906 35 L HN 0.251 nan 8.230 nan 0.000 0.439 36 K N -0.939 119.383 120.400 -0.130 0.000 2.116 36 K HA -0.110 4.210 4.320 0.001 0.000 0.203 36 K C 2.042 178.563 176.600 -0.131 0.000 1.052 36 K CA 0.594 56.824 56.287 -0.096 0.000 0.952 36 K CB 0.206 32.678 32.500 -0.046 0.000 0.729 36 K HN 0.159 nan 8.250 nan 0.000 0.446 37 K N 0.358 120.643 120.400 -0.192 0.000 2.026 37 K HA -0.113 4.208 4.320 0.001 0.000 0.208 37 K C 1.916 178.377 176.600 -0.232 0.000 1.048 37 K CA 1.202 57.371 56.287 -0.196 0.000 0.929 37 K CB -0.616 31.756 32.500 -0.214 0.000 0.713 37 K HN 0.214 nan 8.250 nan 0.000 0.439 38 C N 1.581 120.657 119.300 -0.374 0.000 2.514 38 C HA 0.059 4.520 4.460 0.001 0.000 0.289 38 C C 1.895 176.788 174.990 -0.162 0.000 1.458 38 C CA 0.341 59.181 59.018 -0.296 0.000 1.669 38 C CB -1.214 26.277 27.740 -0.415 0.000 1.613 38 C HN 0.371 nan 8.230 nan 0.000 0.594 39 K N 0.522 120.843 120.400 -0.131 0.000 2.521 39 K HA 0.290 4.611 4.320 0.001 0.000 0.213 39 K C 0.618 177.182 176.600 -0.060 0.000 1.223 39 K CA 0.854 57.094 56.287 -0.078 0.000 1.013 39 K CB 0.228 32.689 32.500 -0.065 0.000 1.017 39 K HN 0.484 nan 8.250 nan 0.000 0.591 50 E N -0.790 119.415 120.200 0.008 0.000 2.331 50 E HA 0.880 5.231 4.350 0.001 0.000 0.275 50 E C 0.192 176.802 176.600 0.016 0.000 0.895 50 E CA 0.358 56.765 56.400 0.011 0.000 0.753 50 E CB 1.145 30.852 29.700 0.012 0.000 1.216 50 E HN 1.450 nan 8.360 nan 0.000 0.434 51 K N 1.288 121.698 120.400 0.017 0.000 2.642 51 K HA 0.336 4.657 4.320 0.001 0.000 0.214 51 K C 2.169 178.788 176.600 0.030 0.000 1.451 51 K CA 1.403 57.704 56.287 0.022 0.000 0.917 51 K CB -0.912 31.596 32.500 0.013 0.000 1.779 51 K HN 1.046 nan 8.250 nan 0.000 0.447 52 M N 1.979 121.592 119.600 0.021 0.000 2.168 52 M HA -0.309 4.171 4.480 0.001 0.000 0.248 52 M C 1.434 177.762 176.300 0.047 0.000 1.086 52 M CA 3.324 58.637 55.300 0.023 0.000 1.070 52 M CB -1.356 31.252 32.600 0.014 0.000 1.332 52 M HN 0.448 nan 8.290 nan 0.000 0.399 53 K N 0.165 120.595 120.400 0.049 0.000 2.365 53 K HA 0.251 4.571 4.320 0.001 0.000 0.195 53 K C 1.876 178.517 176.600 0.069 0.000 1.079 53 K CA 0.873 57.195 56.287 0.058 0.000 0.979 53 K CB -0.464 32.061 32.500 0.042 0.000 0.929 53 K HN 0.473 nan 8.250 nan 0.000 0.523 54 K N 0.776 121.212 120.400 0.061 0.000 2.167 54 K HA 0.110 4.431 4.320 0.001 0.000 0.203 54 K C 2.046 178.699 176.600 0.088 0.000 1.052 54 K CA 0.809 57.132 56.287 0.060 0.000 0.956 54 K CB -0.036 32.489 32.500 0.042 0.000 0.735 54 K HN 0.232 nan 8.250 nan 0.000 0.451 55 M N 1.042 120.709 119.600 0.111 0.000 2.126 55 M HA -0.245 4.235 4.480 0.001 0.000 0.259 55 M C 1.306 177.745 176.300 0.231 0.000 1.073 55 M CA 2.179 57.583 55.300 0.173 0.000 1.103 55 M CB -0.365 32.347 32.600 0.187 0.000 1.284 55 M HN 0.112 nan 8.290 nan 0.000 0.420 56 N N -0.140 118.713 118.700 0.256 0.000 2.096 56 N HA -0.220 4.521 4.740 0.001 0.000 0.195 56 N C 1.640 177.250 175.510 0.167 0.000 1.017 56 N CA 2.280 55.491 53.050 0.269 0.000 0.870 56 N CB -0.735 37.879 38.487 0.212 0.000 1.024 56 N HN 0.503 nan 8.380 nan 0.000 0.434 57 T N -0.599 114.025 114.554 0.117 0.000 2.978 57 T HA 0.168 4.519 4.350 0.001 0.000 0.262 57 T C 1.742 176.477 174.700 0.059 0.000 1.063 57 T CA 0.304 62.447 62.100 0.071 0.000 1.140 57 T CB -0.071 68.828 68.868 0.052 0.000 0.886 57 T HN 0.074 nan 8.240 nan 0.000 0.470 58 L N -0.519 120.753 121.223 0.083 0.000 2.049 58 L HA 0.095 4.436 4.340 0.001 0.000 0.203 58 L C 2.276 179.199 176.870 0.087 0.000 1.074 58 L CA 1.459 56.343 54.840 0.074 0.000 0.749 58 L CB -0.544 41.563 42.059 0.079 0.000 0.907 58 L HN 0.335 nan 8.230 nan 0.000 0.439 59 Y N 0.715 121.003 120.300 -0.020 0.000 2.403 59 Y HA -0.284 4.266 4.550 0.001 0.000 0.291 59 Y C 2.353 178.174 175.900 -0.132 0.000 1.143 59 Y CA 1.361 59.398 58.100 -0.104 0.000 1.257 59 Y CB 0.129 38.417 38.460 -0.286 0.000 0.984 59 Y HN -0.014 nan 8.280 nan 0.000 0.550 60 K N 0.717 121.058 120.400 -0.099 0.000 2.062 60 K HA -0.124 4.196 4.320 0.001 0.000 0.205 60 K C 2.009 178.533 176.600 -0.126 0.000 1.051 60 K CA 1.495 57.698 56.287 -0.139 0.000 0.941 60 K CB -0.255 32.231 32.500 -0.025 0.000 0.719 60 K HN 0.195 nan 8.250 nan 0.000 0.440 61 K N 0.557 120.920 120.400 -0.062 0.000 2.032 61 K HA -0.100 4.221 4.320 0.001 0.000 0.209 61 K C 2.055 178.618 176.600 -0.062 0.000 1.048 61 K CA 1.571 57.832 56.287 -0.043 0.000 0.927 61 K CB -0.213 32.281 32.500 -0.010 0.000 0.712 61 K HN 0.102 nan 8.250 nan 0.000 0.441 62 M N 0.579 120.140 119.600 -0.066 0.000 2.066 62 M HA -0.236 4.244 4.480 0.001 0.000 0.259 62 M C 1.863 178.058 176.300 -0.175 0.000 1.074 62 M CA 2.338 57.603 55.300 -0.060 0.000 1.114 62 M CB -0.496 32.111 32.600 0.012 0.000 1.306 62 M HN 0.257 nan 8.290 nan 0.000 0.411 63 E N 0.632 120.616 120.200 -0.360 0.000 2.370 63 E HA -0.299 4.051 4.350 0.001 0.000 0.232 63 E C 1.252 177.733 176.600 -0.198 0.000 1.117 63 E CA 2.687 58.856 56.400 -0.385 0.000 0.963 63 E CB -0.187 29.242 29.700 -0.451 0.000 0.810 63 E HN 0.626 nan 8.360 nan 0.000 0.464 64 D N -2.396 117.921 120.400 -0.138 0.000 2.379 64 D HA 0.103 4.744 4.640 0.001 0.000 0.218 64 D C 1.777 178.051 176.300 -0.042 0.000 1.006 64 D CA 0.883 54.841 54.000 -0.070 0.000 0.893 64 D CB -0.421 40.351 40.800 -0.045 0.000 1.019 64 D HN 0.331 nan 8.370 nan 0.000 0.503 65 G N 1.142 109.904 108.800 -0.063 0.000 2.450 65 G HA2 -0.199 3.761 3.960 0.001 0.000 0.220 65 G HA3 -0.199 3.761 3.960 0.001 0.000 0.220 65 G C 1.752 176.613 174.900 -0.065 0.000 1.130 65 G CA 0.615 45.677 45.100 -0.062 0.000 0.760 65 G HN 0.204 nan 8.290 nan 0.000 0.557 66 V N 0.436 120.272 119.914 -0.131 0.000 2.407 66 V HA -0.026 4.095 4.120 0.001 0.000 0.245 66 V C 2.544 178.488 176.094 -0.249 0.000 1.041 66 V CA 1.926 64.070 62.300 -0.260 0.000 1.040 66 V CB -0.206 31.432 31.823 -0.309 0.000 0.671 66 V HN 0.430 nan 8.190 nan 0.000 0.455 67 K N -0.676 119.660 120.400 -0.107 0.000 2.360 67 K HA -0.245 4.076 4.320 0.001 0.000 0.201 67 K C 1.967 178.590 176.600 0.038 0.000 1.046 67 K CA 1.640 57.918 56.287 -0.015 0.000 0.940 67 K CB -0.248 32.252 32.500 0.000 0.000 0.748 67 K HN 0.612 nan 8.250 nan 0.000 0.465 68 Y N -0.431 119.816 120.300 -0.089 0.000 2.301 68 Y HA 0.179 4.729 4.550 0.001 0.000 0.295 68 Y C 1.901 177.764 175.900 -0.061 0.000 1.119 68 Y CA 0.818 58.885 58.100 -0.055 0.000 1.162 68 Y CB -0.344 38.084 38.460 -0.053 0.000 1.046 68 Y HN 0.061 nan 8.280 nan 0.000 0.538 69 A N -0.263 122.620 122.820 0.105 0.000 1.940 69 A HA -0.228 4.093 4.320 0.001 0.000 0.219 69 A C 1.794 179.356 177.584 -0.037 0.000 1.176 69 A CA 2.082 54.111 52.037 -0.014 0.000 0.631 69 A CB -1.238 17.658 19.000 -0.174 0.000 0.814 69 A HN 0.763 nan 8.150 nan 0.000 0.446 70 H N -1.147 117.902 119.070 -0.035 0.000 2.462 70 H HA 0.137 4.693 4.556 0.001 0.000 0.292 70 H C 1.675 176.975 175.328 -0.045 0.000 1.049 70 H CA 0.223 56.256 56.048 -0.024 0.000 1.334 70 H CB -0.052 29.701 29.762 -0.016 0.000 1.404 70 H HN 0.695 nan 8.280 nan 0.000 0.544 71 Q N 2.306 122.115 119.800 0.015 0.000 2.330 71 Q HA 0.144 4.484 4.340 0.001 0.000 0.279 71 Q C -2.317 173.664 176.000 -0.032 0.000 1.024 71 Q CA -1.316 54.460 55.803 -0.045 0.000 0.900 71 Q CB -0.803 27.843 28.738 -0.153 0.000 1.221 71 Q HN 0.228 nan 8.270 nan 0.000 0.396 72 P HA 0.139 nan 4.420 nan 0.000 0.272 72 P C -0.945 176.394 177.300 0.065 0.000 1.248 72 P CA -0.333 62.803 63.100 0.060 0.000 0.799 72 P CB 0.523 32.308 31.700 0.140 0.000 0.997 73 D N -0.379 120.039 120.400 0.031 0.000 2.185 73 D HA 0.555 5.196 4.640 0.001 0.000 0.247 73 D C -0.382 175.893 176.300 -0.042 0.000 1.027 73 D CA 0.159 54.169 54.000 0.017 0.000 0.861 73 D CB 0.781 41.563 40.800 -0.030 0.000 1.202 73 D HN 0.152 nan 8.370 nan 0.000 0.453 88 L N 0.723 122.046 121.223 0.166 0.000 2.932 88 L HA 0.573 4.913 4.340 0.001 0.000 0.168 88 L C -0.297 176.558 176.870 -0.025 0.000 1.125 88 L CA 0.247 55.127 54.840 0.067 0.000 0.868 88 L CB -0.236 41.831 42.059 0.013 0.000 1.496 88 L HN 0.542 nan 8.230 nan 0.000 0.519 89 N N 0.294 118.975 118.700 -0.032 0.000 2.392 89 N HA 0.323 5.063 4.740 0.001 0.000 0.283 89 N C -1.824 173.575 175.510 -0.184 0.000 1.003 89 N CA -1.506 51.455 53.050 -0.148 0.000 0.892 89 N CB 2.006 40.442 38.487 -0.086 0.000 1.193 89 N HN -0.016 nan 8.380 nan 0.000 0.487 90 P HA 0.118 nan 4.420 nan 0.000 0.213 90 P C 0.596 177.803 177.300 -0.155 0.000 1.169 90 P CA 0.909 63.816 63.100 -0.321 0.000 0.885 90 P CB 0.029 31.428 31.700 -0.502 0.000 0.779 91 G N -0.241 108.497 108.800 -0.105 0.000 2.539 91 G HA2 -0.198 3.763 3.960 0.001 0.000 0.256 91 G HA3 -0.198 3.763 3.960 0.001 0.000 0.256 91 G C -0.090 174.834 174.900 0.041 0.000 1.233 91 G CA 0.214 45.302 45.100 -0.020 0.000 0.936 91 G HN 0.646 nan 8.290 nan 0.000 0.571 92 V N -1.905 118.038 119.914 0.049 0.000 2.204 92 V HA 0.760 4.880 4.120 0.001 0.000 0.264 92 V C 0.302 176.413 176.094 0.028 0.000 1.106 92 V CA 1.005 63.354 62.300 0.083 0.000 0.947 92 V CB 0.829 32.715 31.823 0.106 0.000 1.164 92 V HN 1.103 nan 8.190 nan 0.000 0.461 93 D N 2.491 122.879 120.400 -0.021 0.000 1.852 93 D HA 0.133 4.773 4.640 0.001 0.000 0.559 93 D C 0.762 177.021 176.300 -0.068 0.000 0.873 93 D CA 0.686 54.669 54.000 -0.029 0.000 1.045 93 D CB 1.278 42.066 40.800 -0.019 0.000 1.579 93 D HN 0.681 nan 8.370 nan 0.000 0.509 94 A N 1.752 124.490 122.820 -0.136 0.000 2.322 94 A HA 0.563 4.884 4.320 0.001 0.000 0.269 94 A C 0.496 177.897 177.584 -0.305 0.000 1.094 94 A CA -0.500 51.420 52.037 -0.196 0.000 0.807 94 A CB 0.240 19.108 19.000 -0.220 0.000 1.047 94 A HN 0.358 nan 8.150 nan 0.000 0.487 95 I N -1.014 119.412 120.570 -0.239 0.000 2.331 95 I HA 0.460 4.630 4.170 0.001 0.000 0.292 95 I C -0.393 175.588 176.117 -0.227 0.000 0.998 95 I CA -0.400 60.785 61.300 -0.192 0.000 1.267 95 I CB 0.808 38.738 38.000 -0.117 0.000 1.386 95 I HN 0.697 nan 8.210 nan 0.000 0.476 96 Y N 4.228 124.503 120.300 -0.043 0.000 2.397 96 Y HA 0.240 4.790 4.550 0.001 0.000 0.292 96 Y C 1.168 177.021 175.900 -0.078 0.000 1.115 96 Y CA 0.403 58.519 58.100 0.026 0.000 1.208 96 Y CB 0.344 38.882 38.460 0.131 0.000 1.046 96 Y HN 0.672 nan 8.280 nan 0.000 0.552 97 C N 0.288 119.481 119.300 -0.177 0.000 2.994 97 C HA 0.579 5.040 4.460 0.001 0.000 0.304 97 C C -1.202 173.499 174.990 -0.481 0.000 1.273 97 C CA -1.025 57.727 59.018 -0.444 0.000 1.537 97 C CB 1.389 28.558 27.740 -0.951 0.000 2.001 97 C HN 0.167 nan 8.230 nan 0.000 0.471 98 K N 2.812 122.976 120.400 -0.393 0.000 2.668 98 K HA 0.345 4.665 4.320 0.001 0.000 0.246 98 K C -1.252 175.193 176.600 -0.258 0.000 0.976 98 K CA -0.133 55.969 56.287 -0.308 0.000 0.902 98 K CB 1.459 33.856 32.500 -0.170 0.000 1.172 98 K HN 0.841 nan 8.250 nan 0.000 0.452 99 Q N 2.274 121.908 119.800 -0.275 0.000 2.373 99 Q HA -0.153 4.188 4.340 0.001 0.000 0.333 99 Q C -0.509 175.434 176.000 -0.094 0.000 1.359 99 Q CA 0.023 55.758 55.803 -0.114 0.000 0.830 99 Q CB -0.619 28.088 28.738 -0.053 0.000 1.044 99 Q HN 0.731 nan 8.270 nan 0.000 0.328 100 W N 3.264 124.555 121.300 -0.016 0.000 2.274 100 W HA -0.236 4.425 4.660 0.000 0.000 0.333 100 W C -0.415 176.076 176.519 -0.045 0.000 1.290 100 W CA 2.192 59.518 57.345 -0.032 0.000 1.208 100 W CB -1.723 27.723 29.460 -0.024 0.000 1.155 100 W HN 0.572 nan 8.180 nan 0.000 0.462 101 P HA -0.211 nan 4.420 nan 0.000 0.213 101 P C 1.101 178.432 177.300 0.051 0.000 1.170 101 P CA 2.280 65.446 63.100 0.111 0.000 0.902 101 P CB -0.119 31.636 31.700 0.091 0.000 0.789 102 E N -1.579 118.643 120.200 0.035 0.000 2.333 102 E HA -0.125 4.225 4.350 0.001 0.000 0.198 102 E C 1.951 178.541 176.600 -0.017 0.000 1.007 102 E CA 0.752 57.157 56.400 0.008 0.000 0.845 102 E CB -1.172 28.532 29.700 0.006 0.000 0.766 102 E HN 0.251 nan 8.360 nan 0.000 0.507 103 C N -1.038 118.234 119.300 -0.046 0.000 2.519 103 C HA 0.030 4.490 4.460 0.001 0.000 0.281 103 C C 2.349 177.296 174.990 -0.072 0.000 1.331 103 C CA 0.201 59.176 59.018 -0.072 0.000 1.725 103 C CB -0.347 27.318 27.740 -0.126 0.000 2.079 103 C HN 0.230 nan 8.230 nan 0.000 0.496 104 V N 1.245 121.110 119.914 -0.080 0.000 3.141 104 V HA -0.110 4.010 4.120 0.001 0.000 0.265 104 V C 2.391 178.487 176.094 0.003 0.000 1.126 104 V CA 1.347 63.593 62.300 -0.091 0.000 1.141 104 V CB -0.809 30.948 31.823 -0.109 0.000 0.743 104 V HN 0.443 nan 8.190 nan 0.000 0.492 105 K N 1.894 122.300 120.400 0.011 0.000 1.968 105 K HA -0.083 4.237 4.320 0.001 0.000 0.215 105 K C 1.295 177.912 176.600 0.029 0.000 1.040 105 K CA 1.921 58.224 56.287 0.027 0.000 0.959 105 K CB 0.017 32.530 32.500 0.022 0.000 0.740 105 K HN 0.732 nan 8.250 nan 0.000 0.443 106 K N -1.384 119.027 120.400 0.018 0.000 1.707 106 K HA 0.259 4.580 4.320 0.001 0.000 0.288 106 K C -0.142 176.468 176.600 0.017 0.000 0.837 106 K CA -0.697 55.603 56.287 0.022 0.000 0.495 106 K CB 0.110 32.623 32.500 0.022 0.000 2.907 106 K HN -0.024 nan 8.250 nan 0.000 1.026 107 M N 1.240 120.851 119.600 0.019 0.000 2.208 107 M HA 0.444 4.924 4.480 0.001 0.000 0.352 107 M C -1.170 175.137 176.300 0.012 0.000 1.137 107 M CA -0.032 55.280 55.300 0.019 0.000 1.091 107 M CB 0.717 33.334 32.600 0.027 0.000 1.309 107 M HN 0.518 nan 8.290 nan 0.000 0.408 108 S N 1.375 117.079 115.700 0.006 0.000 2.937 108 S HA 0.151 4.622 4.470 0.001 0.000 0.252 108 S C 0.401 175.000 174.600 -0.001 0.000 1.022 108 S CA -0.277 57.925 58.200 0.002 0.000 1.079 108 S CB 0.657 63.857 63.200 -0.000 0.000 1.035 108 S HN 0.826 nan 8.310 nan 0.000 0.594 109 T N 1.841 116.396 114.554 0.002 0.000 2.902 109 T HA 0.416 4.766 4.350 0.001 0.000 0.280 109 T C 0.281 174.982 174.700 0.001 0.000 0.992 109 T CA -0.233 61.866 62.100 -0.001 0.000 1.015 109 T CB 0.497 69.367 68.868 0.003 0.000 1.044 109 T HN 0.353 nan 8.240 nan 0.000 0.520 110 N N -0.303 118.395 118.700 -0.003 0.000 2.039 110 N HA 0.197 4.938 4.740 0.001 0.000 0.228 110 N C -0.486 175.021 175.510 -0.005 0.000 1.369 110 N CA -0.364 52.685 53.050 -0.002 0.000 0.806 110 N CB -0.154 38.331 38.487 -0.004 0.000 1.190 110 N HN 0.424 nan 8.380 nan 0.000 0.506 111 C N 0.709 120.003 119.300 -0.010 0.000 2.692 111 C HA 0.034 4.494 4.460 0.001 0.000 0.409 111 C C 1.839 176.823 174.990 -0.010 0.000 1.284 111 C CA -0.376 58.632 59.018 -0.017 0.000 1.909 111 C CB -0.000 27.723 27.740 -0.027 0.000 2.713 111 C HN 0.409 nan 8.230 nan 0.000 0.649 112 I N 2.414 122.973 120.570 -0.019 0.000 3.749 112 I HA 0.057 4.228 4.170 0.001 0.000 0.314 112 I C 1.161 177.268 176.117 -0.016 0.000 1.278 112 I CA 0.442 61.732 61.300 -0.016 0.000 1.158 112 I CB -1.041 36.942 38.000 -0.028 0.000 1.018 112 I HN 0.939 nan 8.210 nan 0.000 0.435 113 C N -0.248 119.041 119.300 -0.019 0.000 2.605 113 C HA 0.213 4.674 4.460 0.001 0.000 0.404 113 C C 1.955 176.967 174.990 0.036 0.000 1.284 113 C CA -0.659 58.345 59.018 -0.024 0.000 2.199 113 C CB 0.538 28.244 27.740 -0.057 0.000 2.647 113 C HN 0.505 nan 8.230 nan 0.000 0.604 114 L N 2.785 124.051 121.223 0.071 0.000 2.017 114 L HA -0.086 4.254 4.340 0.001 0.000 0.208 114 L C 2.329 179.401 176.870 0.335 0.000 1.073 114 L CA 1.456 56.412 54.840 0.194 0.000 0.745 114 L CB -0.384 41.782 42.059 0.179 0.000 0.894 114 L HN 0.888 nan 8.230 nan 0.000 0.432 115 L N -3.739 117.683 121.223 0.332 0.000 2.675 115 L HA -0.015 4.326 4.340 0.001 0.000 0.238 115 L C 1.723 178.635 176.870 0.070 0.000 1.155 115 L CA 0.795 55.723 54.840 0.148 0.000 0.881 115 L CB -1.661 40.221 42.059 -0.295 0.000 1.008 115 L HN 0.127 nan 8.230 nan 0.000 0.443 116 C N -1.248 118.103 119.300 0.086 0.000 2.469 116 C HA 0.238 4.699 4.460 0.001 0.000 0.309 116 C C 2.454 177.499 174.990 0.093 0.000 1.385 116 C CA -0.246 58.809 59.018 0.062 0.000 1.890 116 C CB -0.187 27.567 27.740 0.023 0.000 2.245 116 C HN 0.492 nan 8.230 nan 0.000 0.530 117 L N 1.126 122.413 121.223 0.106 0.000 1.990 117 L HA -0.129 4.211 4.340 0.001 0.000 0.213 117 L C 2.349 179.314 176.870 0.159 0.000 1.072 117 L CA 1.797 56.705 54.840 0.114 0.000 0.755 117 L CB -1.782 40.343 42.059 0.109 0.000 0.889 117 L HN 0.207 nan 8.230 nan 0.000 0.432 118 L N -0.616 120.741 121.223 0.224 0.000 2.131 118 L HA -0.148 4.193 4.340 0.001 0.000 0.210 118 L C 2.714 179.738 176.870 0.258 0.000 1.092 118 L CA 1.399 56.408 54.840 0.283 0.000 0.759 118 L CB -1.156 41.160 42.059 0.428 0.000 0.903 118 L HN 0.396 nan 8.230 nan 0.000 0.435 119 R N -0.983 119.638 120.500 0.202 0.000 2.092 119 R HA -0.104 4.237 4.340 0.001 0.000 0.231 119 R C 2.182 178.586 176.300 0.174 0.000 1.119 119 R CA 0.957 57.159 56.100 0.171 0.000 0.970 119 R CB 0.105 30.469 30.300 0.107 0.000 0.864 119 R HN 0.243 nan 8.270 nan 0.000 0.440 120 M N 0.681 120.362 119.600 0.135 0.000 2.132 120 M HA -0.118 4.362 4.480 0.001 0.000 0.263 120 M C 2.728 179.096 176.300 0.115 0.000 1.065 120 M CA 1.999 57.361 55.300 0.104 0.000 1.122 120 M CB -0.722 31.923 32.600 0.074 0.000 1.365 120 M HN 0.142 nan 8.290 nan 0.000 0.411 121 K N -0.349 120.135 120.400 0.140 0.000 2.103 121 K HA -0.233 4.088 4.320 0.001 0.000 0.207 121 K C 1.667 178.355 176.600 0.147 0.000 1.048 121 K CA 2.292 58.661 56.287 0.136 0.000 0.930 121 K CB -1.840 30.752 32.500 0.152 0.000 0.716 121 K HN 0.609 nan 8.250 nan 0.000 0.444 122 H N 1.034 120.168 119.070 0.108 0.000 2.293 122 H HA -0.118 4.439 4.556 0.001 0.000 0.300 122 H C 2.253 177.614 175.328 0.055 0.000 1.082 122 H CA 2.544 58.650 56.048 0.097 0.000 1.308 122 H CB 0.030 29.862 29.762 0.116 0.000 1.375 122 H HN 0.770 nan 8.280 nan 0.000 0.495 123 E N -0.432 119.796 120.200 0.048 0.000 2.152 123 E HA -0.150 4.201 4.350 0.001 0.000 0.192 123 E C 1.546 178.077 176.600 -0.115 0.000 0.983 123 E CA 1.107 57.480 56.400 -0.044 0.000 0.818 123 E CB -0.030 29.703 29.700 0.055 0.000 0.758 123 E HN 0.469 nan 8.360 nan 0.000 0.467 124 N N 0.905 119.562 118.700 -0.072 0.000 2.270 124 N HA -0.067 4.673 4.740 0.001 0.000 0.181 124 N C 1.748 177.135 175.510 -0.205 0.000 1.016 124 N CA 0.910 53.890 53.050 -0.117 0.000 0.870 124 N CB -0.193 38.299 38.487 0.009 0.000 0.979 124 N HN 0.250 nan 8.380 nan 0.000 0.431 125 R N 1.224 121.673 120.500 -0.085 0.000 2.073 125 R HA -0.036 4.304 4.340 0.001 0.000 0.229 125 R C 1.740 177.965 176.300 -0.124 0.000 1.120 125 R CA 1.141 57.238 56.100 -0.005 0.000 0.967 125 R CB -0.080 30.233 30.300 0.022 0.000 0.862 125 R HN 0.313 nan 8.270 nan 0.000 0.436 126 K N 0.371 120.638 120.400 -0.223 0.000 2.574 126 K HA -0.081 4.239 4.320 0.001 0.000 0.193 126 K C 1.389 177.871 176.600 -0.196 0.000 1.035 126 K CA 0.846 57.013 56.287 -0.200 0.000 0.982 126 K CB 0.010 32.355 32.500 -0.259 0.000 0.795 126 K HN 0.045 nan 8.250 nan 0.000 0.491 127 L N -0.258 120.771 121.223 -0.324 0.000 2.202 127 L HA 0.098 4.438 4.340 0.001 0.000 0.205 127 L C 1.317 177.972 176.870 -0.359 0.000 1.083 127 L CA 1.302 55.899 54.840 -0.404 0.000 0.790 127 L CB -0.130 41.557 42.059 -0.619 0.000 0.942 127 L HN 0.131 nan 8.230 nan 0.000 0.452 128 Y N -0.737 119.530 120.300 -0.056 0.000 2.205 128 Y HA 0.167 4.718 4.550 0.001 0.000 0.292 128 Y C 1.389 177.265 175.900 -0.040 0.000 1.119 128 Y CA -0.071 57.998 58.100 -0.053 0.000 1.117 128 Y CB -0.746 37.667 38.460 -0.078 0.000 1.037 128 Y HN -0.120 nan 8.280 nan 0.000 0.510 129 R N 1.452 122.014 120.500 0.104 0.000 2.694 129 R HA 0.030 4.371 4.340 0.001 0.000 0.268 129 R C 1.377 177.693 176.300 0.027 0.000 1.061 129 R CA 0.037 56.171 56.100 0.056 0.000 1.133 129 R CB 0.649 30.973 30.300 0.040 0.000 1.020 129 R HN 0.218 nan 8.270 nan 0.000 0.475 130 K N 1.217 121.637 120.400 0.033 0.000 2.078 130 K HA -0.056 4.264 4.320 0.001 0.000 0.203 130 K C -0.334 176.282 176.600 0.026 0.000 1.043 130 K CA 0.945 57.247 56.287 0.025 0.000 0.960 130 K CB 0.063 32.581 32.500 0.030 0.000 0.761 130 K HN 0.656 nan 8.250 nan 0.000 0.448 131 D N 2.963 123.385 120.400 0.037 0.000 2.414 131 D HA 0.066 4.707 4.640 0.001 0.000 0.242 131 D C -2.193 174.135 176.300 0.047 0.000 1.129 131 D CA -1.406 52.620 54.000 0.044 0.000 0.885 131 D CB 0.052 40.884 40.800 0.054 0.000 1.198 131 D HN 0.076 nan 8.370 nan 0.000 0.437 132 P HA 0.064 nan 4.420 nan 0.000 0.270 132 P C -0.728 176.632 177.300 0.100 0.000 1.227 132 P CA -0.356 62.791 63.100 0.078 0.000 0.788 132 P CB 0.514 32.265 31.700 0.084 0.000 0.926 133 L N 0.743 122.059 121.223 0.155 0.000 2.325 133 L HA 0.514 4.854 4.340 0.001 0.000 0.278 133 L C 0.536 177.508 176.870 0.169 0.000 1.023 133 L CA -0.544 54.402 54.840 0.176 0.000 0.811 133 L CB 1.621 43.838 42.059 0.264 0.000 1.249 133 L HN 0.256 nan 8.230 nan 0.000 0.431 134 V N -0.980 118.999 119.914 0.108 0.000 3.126 134 V HA 0.521 4.642 4.120 0.001 0.000 0.314 134 V C -0.559 175.538 176.094 0.005 0.000 1.138 134 V CA -0.985 61.362 62.300 0.078 0.000 1.034 134 V CB 1.857 33.698 31.823 0.031 0.000 1.075 134 V HN 0.879 nan 8.190 nan 0.000 0.442 135 W N 2.694 123.798 121.300 -0.327 0.000 2.209 135 W HA 0.314 4.974 4.660 0.001 0.000 0.344 135 W C 1.235 177.390 176.519 -0.607 0.000 1.285 135 W CA 0.789 57.857 57.345 -0.462 0.000 1.267 135 W CB 1.030 30.076 29.460 -0.690 0.000 1.167 135 W HN 1.595 nan 8.180 nan 0.000 0.574 136 V N 3.730 122.777 119.914 -1.446 0.000 2.305 136 V HA -0.354 3.766 4.120 0.001 0.000 0.118 136 V C 0.088 175.880 176.094 -0.505 0.000 0.453 136 V CA 2.590 64.072 62.300 -1.365 0.000 1.312 136 V CB -1.695 29.363 31.823 -1.275 0.000 1.544 136 V HN 0.789 nan 8.190 nan 0.000 0.972 137 D N -0.403 119.820 120.400 -0.294 0.000 2.650 137 D HA 0.461 5.101 4.640 0.001 0.000 0.265 137 D C -0.413 175.912 176.300 0.043 0.000 1.339 137 D CA 0.748 54.711 54.000 -0.062 0.000 0.816 137 D CB 0.573 41.349 40.800 -0.040 0.000 1.091 137 D HN 0.946 nan 8.370 nan 0.000 0.483 138 C N 0.106 119.430 119.300 0.039 0.000 3.027 138 C HA 0.141 4.602 4.460 0.001 0.000 0.440 138 C C -0.773 174.323 174.990 0.178 0.000 0.935 138 C CA -0.665 58.474 59.018 0.202 0.000 1.103 138 C CB -0.875 27.024 27.740 0.265 0.000 1.590 138 C HN 0.256 nan 8.230 nan 0.000 0.639 139 Y N 3.410 123.866 120.300 0.261 0.000 2.467 139 Y HA 0.238 4.788 4.550 0.001 0.000 0.250 139 Y C 2.037 178.431 175.900 0.823 0.000 1.155 139 Y CA 0.584 58.961 58.100 0.463 0.000 1.249 139 Y CB -0.021 38.550 38.460 0.185 0.000 1.146 139 Y HN 1.005 nan 8.280 nan 0.000 0.524 140 C N -0.304 119.400 119.300 0.673 0.000 2.652 140 C HA -0.183 4.278 4.460 0.001 0.000 0.401 140 C C 2.077 177.382 174.990 0.524 0.000 1.292 140 C CA -0.868 58.471 59.018 0.534 0.000 1.785 140 C CB -0.611 27.295 27.740 0.276 0.000 2.659 140 C HN 0.602 nan 8.230 nan 0.000 0.634 141 F N 1.871 121.798 119.950 -0.038 0.000 2.161 141 F HA -0.057 4.470 4.527 0.000 0.000 0.300 141 F C 2.068 177.843 175.800 -0.042 0.000 1.089 141 F CA 2.378 60.126 58.000 -0.419 0.000 1.282 141 F CB -0.329 38.191 39.000 -0.799 0.000 1.010 141 F HN 0.710 nan 8.300 nan 0.000 0.485 142 D N -0.912 119.462 120.400 -0.044 0.000 2.149 142 D HA -0.156 4.484 4.640 0.001 0.000 0.201 142 D C 2.551 178.799 176.300 -0.088 0.000 0.972 142 D CA 1.351 55.272 54.000 -0.133 0.000 0.835 142 D CB -0.856 39.879 40.800 -0.109 0.000 0.966 142 D HN 0.325 nan 8.370 nan 0.000 0.476 143 C N 1.008 120.315 119.300 0.011 0.000 2.413 143 C HA -0.179 4.282 4.460 0.001 0.000 0.276 143 C C 2.585 177.647 174.990 0.121 0.000 1.236 143 C CA 0.400 59.487 59.018 0.115 0.000 1.735 143 C CB -1.291 26.605 27.740 0.259 0.000 2.031 143 C HN 0.342 nan 8.230 nan 0.000 0.474 144 F N 1.839 121.756 119.950 -0.056 0.000 2.069 144 F HA -0.179 4.348 4.527 0.000 0.000 0.298 144 F C 2.570 178.219 175.800 -0.251 0.000 1.113 144 F CA 1.814 59.561 58.000 -0.422 0.000 1.214 144 F CB -0.518 38.253 39.000 -0.380 0.000 0.978 144 F HN 0.102 nan 8.300 nan 0.000 0.474 145 R N -0.356 119.942 120.500 -0.338 0.000 2.080 145 R HA -0.218 4.122 4.340 0.001 0.000 0.236 145 R C 2.211 178.330 176.300 -0.301 0.000 1.137 145 R CA 1.849 57.684 56.100 -0.443 0.000 0.943 145 R CB -0.769 29.270 30.300 -0.435 0.000 0.846 145 R HN 0.345 nan 8.270 nan 0.000 0.431 146 M N 0.451 119.940 119.600 -0.184 0.000 2.116 146 M HA -0.256 4.225 4.480 0.001 0.000 0.255 146 M C 1.687 177.915 176.300 -0.120 0.000 1.075 146 M CA 1.730 56.966 55.300 -0.106 0.000 1.087 146 M CB -0.582 32.005 32.600 -0.021 0.000 1.340 146 M HN 0.351 nan 8.290 nan 0.000 0.402 147 W N -0.154 120.921 121.300 -0.376 0.000 2.423 147 W HA -0.090 4.571 4.660 0.001 0.000 0.321 147 W C 0.278 176.428 176.519 -0.614 0.000 1.180 147 W CA 0.617 57.655 57.345 -0.511 0.000 1.322 147 W CB -0.666 28.360 29.460 -0.723 0.000 1.174 147 W HN 0.031 nan 8.180 nan 0.000 0.470 148 F N 0.821 120.501 119.950 -0.450 0.000 2.456 148 F HA 0.212 4.740 4.527 0.001 0.000 0.306 148 F C 1.689 177.251 175.800 -0.396 0.000 1.278 148 F CA 0.811 58.529 58.000 -0.470 0.000 1.264 148 F CB -0.187 38.482 39.000 -0.551 0.000 1.253 148 F HN -0.028 nan 8.300 nan 0.000 0.554 149 G N 1.197 109.935 108.800 -0.103 0.000 3.949 149 G HA2 0.403 4.364 3.960 0.001 0.000 0.295 149 G HA3 0.403 4.364 3.960 0.001 0.000 0.295 149 G C -0.449 174.386 174.900 -0.108 0.000 1.286 149 G CA -0.274 44.749 45.100 -0.129 0.000 1.171 149 G HN 0.282 nan 8.290 nan 0.000 0.586 150 L N 0.694 121.832 121.223 -0.141 0.000 2.289 150 L HA 0.357 4.697 4.340 0.001 0.000 0.285 150 L C -0.108 176.709 176.870 -0.088 0.000 1.049 150 L CA -0.866 53.907 54.840 -0.112 0.000 0.804 150 L CB 1.366 43.338 42.059 -0.145 0.000 1.195 150 L HN 0.101 nan 8.230 nan 0.000 0.428 151 D N 1.500 121.877 120.400 -0.038 0.000 2.411 151 D HA 0.078 4.719 4.640 0.001 0.000 0.251 151 D C 0.409 176.722 176.300 0.022 0.000 1.201 151 D CA -0.410 53.580 54.000 -0.017 0.000 0.996 151 D CB 1.602 42.399 40.800 -0.005 0.000 1.101 151 D HN 0.217 nan 8.370 nan 0.000 0.504 152 L N 1.831 123.080 121.223 0.043 0.000 2.715 152 L HA 0.081 4.422 4.340 0.001 0.000 0.238 152 L C 0.568 177.503 176.870 0.109 0.000 1.212 152 L CA -0.045 54.858 54.840 0.105 0.000 1.017 152 L CB -1.867 40.251 42.059 0.099 0.000 1.269 152 L HN 0.404 nan 8.230 nan 0.000 0.452 153 C N -0.234 119.116 119.300 0.084 0.000 2.745 153 C HA -0.084 4.376 4.460 0.001 0.000 0.402 153 C C 1.911 176.961 174.990 0.100 0.000 1.261 153 C CA -0.002 59.058 59.018 0.071 0.000 1.908 153 C CB 0.286 28.057 27.740 0.053 0.000 2.707 153 C HN 0.696 nan 8.230 nan 0.000 0.672 154 E N 1.525 121.756 120.200 0.052 0.000 2.474 154 E HA 0.091 4.441 4.350 0.001 0.000 0.194 154 E C 1.978 178.589 176.600 0.018 0.000 1.041 154 E CA 0.745 57.163 56.400 0.030 0.000 0.874 154 E CB 0.036 29.711 29.700 -0.041 0.000 0.914 154 E HN 0.991 nan 8.360 nan 0.000 0.498 155 G N 0.405 109.222 108.800 0.029 0.000 2.572 155 G HA2 -0.152 3.809 3.960 0.001 0.000 0.216 155 G HA3 -0.152 3.809 3.960 0.001 0.000 0.216 155 G C 1.485 176.438 174.900 0.088 0.000 1.133 155 G CA 0.584 45.703 45.100 0.032 0.000 0.791 155 G HN 0.134 nan 8.290 nan 0.000 0.538 156 T N 1.228 115.872 114.554 0.149 0.000 2.770 156 T HA -0.097 4.254 4.350 0.001 0.000 0.263 156 T C 2.176 177.093 174.700 0.362 0.000 1.039 156 T CA 0.973 63.233 62.100 0.267 0.000 1.142 156 T CB -0.198 68.850 68.868 0.300 0.000 0.868 156 T HN 0.152 nan 8.240 nan 0.000 0.435 157 L N 1.245 122.650 121.223 0.304 0.000 2.187 157 L HA 0.080 4.421 4.340 0.001 0.000 0.213 157 L C 2.027 178.985 176.870 0.147 0.000 1.100 157 L CA 1.369 56.301 54.840 0.153 0.000 0.765 157 L CB -0.907 41.121 42.059 -0.052 0.000 0.904 157 L HN 0.191 nan 8.230 nan 0.000 0.437 158 L N -1.410 119.871 121.223 0.096 0.000 2.109 158 L HA -0.108 4.232 4.340 0.001 0.000 0.207 158 L C 2.313 179.197 176.870 0.023 0.000 1.086 158 L CA 1.440 56.301 54.840 0.035 0.000 0.760 158 L CB -0.372 41.691 42.059 0.005 0.000 0.910 158 L HN 0.314 nan 8.230 nan 0.000 0.437 159 L N -1.759 119.509 121.223 0.075 0.000 2.056 159 L HA -0.224 4.116 4.340 0.001 0.000 0.207 159 L C 2.292 179.157 176.870 -0.009 0.000 1.078 159 L CA 1.586 56.465 54.840 0.065 0.000 0.749 159 L CB -0.336 41.808 42.059 0.142 0.000 0.901 159 L HN 0.558 nan 8.230 nan 0.000 0.433 160 W N -0.399 120.688 121.300 -0.355 0.000 2.379 160 W HA -0.230 4.431 4.660 0.001 0.000 0.307 160 W C 2.559 178.878 176.519 -0.333 0.000 1.200 160 W CA 1.616 58.584 57.345 -0.628 0.000 1.297 160 W CB -0.541 28.462 29.460 -0.761 0.000 1.140 160 W HN 0.148 nan 8.180 nan 0.000 0.507 161 C N 1.056 120.232 119.300 -0.206 0.000 2.401 161 C HA -0.237 4.223 4.460 0.001 0.000 0.276 161 C C 2.349 176.986 174.990 -0.587 0.000 1.233 161 C CA 1.638 60.218 59.018 -0.729 0.000 1.753 161 C CB -1.294 26.077 27.740 -0.615 0.000 2.029 161 C HN 0.385 nan 8.230 nan 0.000 0.478 162 D N 0.537 120.767 120.400 -0.284 0.000 2.084 162 D HA -0.094 4.546 4.640 0.001 0.000 0.194 162 D C 1.912 178.138 176.300 -0.124 0.000 0.990 162 D CA 0.943 54.849 54.000 -0.157 0.000 0.826 162 D CB -0.640 40.121 40.800 -0.065 0.000 0.971 162 D HN 0.376 nan 8.370 nan 0.000 0.453 163 I N 0.846 121.362 120.570 -0.090 0.000 3.083 163 I HA -0.115 4.056 4.170 0.001 0.000 0.273 163 I C 1.411 177.488 176.117 -0.066 0.000 1.297 163 I CA 0.808 62.124 61.300 0.028 0.000 1.452 163 I CB -0.338 37.816 38.000 0.257 0.000 1.078 163 I HN -0.037 nan 8.210 nan 0.000 0.484 164 I N 0.458 120.850 120.570 -0.296 0.000 2.810 164 I HA 0.041 4.211 4.170 0.001 0.000 0.262 164 I C 2.407 178.399 176.117 -0.208 0.000 1.131 164 I CA 0.950 62.037 61.300 -0.355 0.000 1.453 164 I CB -1.020 36.569 38.000 -0.686 0.000 1.161 164 I HN 0.223 nan 8.210 nan 0.000 0.444 165 G N 0.735 109.465 108.800 -0.117 0.000 2.615 165 G HA2 -0.192 3.768 3.960 0.001 0.000 0.213 165 G HA3 -0.192 3.768 3.960 0.001 0.000 0.213 165 G C 1.436 176.298 174.900 -0.064 0.000 1.135 165 G CA 0.467 45.586 45.100 0.032 0.000 0.772 165 G HN 0.445 nan 8.290 nan 0.000 0.542 166 Q N -0.500 119.240 119.800 -0.100 0.000 2.481 166 Q HA 0.027 4.368 4.340 0.001 0.000 0.219 166 Q C 0.637 176.557 176.000 -0.134 0.000 0.920 166 Q CA 0.179 55.933 55.803 -0.083 0.000 0.915 166 Q CB 0.094 28.814 28.738 -0.030 0.000 1.057 166 Q HN 0.316 nan 8.270 nan 0.000 0.581 167 T N 2.774 117.213 114.554 -0.191 0.000 2.905 167 T HA -0.004 4.346 4.350 0.001 0.000 0.299 167 T C 0.272 174.759 174.700 -0.356 0.000 1.024 167 T CA 0.419 62.338 62.100 -0.300 0.000 1.151 167 T CB 0.655 69.201 68.868 -0.536 0.000 0.987 167 T HN 0.033 nan 8.240 nan 0.000 0.535 168 T N 2.677 117.049 114.554 -0.304 0.000 2.903 168 T HA 0.047 4.398 4.350 0.001 0.000 0.314 168 T C 0.189 174.704 174.700 -0.308 0.000 1.078 168 T CA -0.063 61.879 62.100 -0.263 0.000 1.114 168 T CB -0.088 68.675 68.868 -0.175 0.000 0.987 168 T HN 0.393 nan 8.240 nan 0.000 0.548 169 Y N 3.721 123.908 120.300 -0.188 0.000 2.828 169 Y HA 0.076 4.626 4.550 0.001 0.000 0.359 169 Y C 1.297 177.080 175.900 -0.194 0.000 1.258 169 Y CA 0.632 58.625 58.100 -0.177 0.000 1.652 169 Y CB -0.337 38.050 38.460 -0.122 0.000 1.232 169 Y HN 0.240 nan 8.280 nan 0.000 0.513 170 R N 2.097 122.540 120.500 -0.096 0.000 2.538 170 R HA 0.203 4.543 4.340 0.001 0.000 0.292 170 R C -0.831 175.432 176.300 -0.061 0.000 1.008 170 R CA -0.998 55.006 56.100 -0.160 0.000 0.896 170 R CB 1.476 31.526 30.300 -0.416 0.000 1.187 170 R HN 0.617 nan 8.270 nan 0.000 0.440 171 D N 1.114 121.515 120.400 0.001 0.000 2.708 171 D HA -0.233 4.407 4.640 0.001 0.000 0.236 171 D C 0.927 177.264 176.300 0.061 0.000 1.146 171 D CA 1.188 55.218 54.000 0.049 0.000 0.662 171 D CB -1.504 39.353 40.800 0.096 0.000 1.059 171 D HN 0.669 nan 8.370 nan 0.000 0.428 172 L N 0.000 121.251 121.223 0.047 0.000 2.949 172 L HA 0.000 4.340 4.340 0.001 0.000 0.249 172 L CA 0.000 54.869 54.840 0.048 0.000 0.813 172 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 172 L HN 0.000 nan 8.230 nan 0.000 0.502