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 1yb0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEIRKKLVVP SKYGTKCPYT MKPKYITVHN TYNDAPAENE VNYMITNNNE DATA SEQUENCE VSFHVAVDDK QAIQGIPWER NAWACGDGNG PGNRESISVE ICYSKSGGDR DATA SEQUENCE YYKAENNAVD VVRQLMSMYN IPIENVRTHQ SWSGKYCPHR MLAEGRWGAF DATA SEQUENCE IQKVKSGNV 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 0.000 176.334 176.300 0.056 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.630 32.600 0.049 0.000 1.302 2 E N 3.037 123.272 120.200 0.058 0.000 2.384 2 E HA 0.329 4.679 4.350 -0.000 0.000 0.266 2 E C -1.211 175.447 176.600 0.097 0.000 1.012 2 E CA -0.228 56.214 56.400 0.071 0.000 0.901 2 E CB 0.783 30.519 29.700 0.060 0.000 0.967 2 E HN 0.691 nan 8.360 nan 0.000 0.435 3 I N 6.006 126.654 120.570 0.130 0.000 2.301 3 I HA 0.157 4.327 4.170 -0.000 0.000 0.292 3 I C 0.612 176.815 176.117 0.143 0.000 1.046 3 I CA -0.580 60.825 61.300 0.174 0.000 1.282 3 I CB 0.552 38.726 38.000 0.289 0.000 1.409 3 I HN 0.295 nan 8.210 nan 0.000 0.484 4 R N 4.643 125.209 120.500 0.110 0.000 2.643 4 R HA 0.222 4.562 4.340 -0.000 0.000 0.270 4 R C -0.252 176.081 176.300 0.055 0.000 1.061 4 R CA -0.560 55.585 56.100 0.075 0.000 1.107 4 R CB 0.423 30.761 30.300 0.064 0.000 0.999 4 R HN 0.325 nan 8.270 nan 0.000 0.460 5 K N 1.706 122.123 120.400 0.029 0.000 2.211 5 K HA 0.174 4.494 4.320 -0.000 0.000 0.275 5 K C -0.194 176.397 176.600 -0.016 0.000 1.024 5 K CA -0.227 56.053 56.287 -0.010 0.000 0.887 5 K CB 0.771 33.265 32.500 -0.011 0.000 1.084 5 K HN 0.197 nan 8.250 nan 0.000 0.463 6 K N 3.979 124.356 120.400 -0.040 0.000 3.306 6 K HA 0.273 4.593 4.320 -0.000 0.000 0.169 6 K C -1.360 175.199 176.600 -0.068 0.000 1.110 6 K CA -0.012 56.255 56.287 -0.035 0.000 0.783 6 K CB -0.117 32.376 32.500 -0.012 0.000 0.958 6 K HN 0.512 nan 8.250 nan 0.000 0.581 7 L N 1.125 122.303 121.223 -0.074 0.000 2.417 7 L HA 0.368 4.708 4.340 -0.000 0.000 0.268 7 L C 0.751 177.585 176.870 -0.060 0.000 1.158 7 L CA -1.052 53.736 54.840 -0.087 0.000 0.819 7 L CB 1.073 43.091 42.059 -0.068 0.000 1.112 7 L HN 0.074 nan 8.230 nan 0.000 0.458 8 V N 3.862 123.740 119.914 -0.060 0.000 2.843 8 V HA 0.108 4.228 4.120 -0.000 0.000 0.305 8 V C 0.392 176.490 176.094 0.007 0.000 1.065 8 V CA -0.590 61.687 62.300 -0.037 0.000 1.116 8 V CB 1.720 33.517 31.823 -0.043 0.000 0.968 8 V HN 0.501 nan 8.190 nan 0.000 0.487 9 V N 4.351 124.234 119.914 -0.052 0.000 2.740 9 V HA 0.286 4.406 4.120 -0.000 0.000 0.303 9 V C -1.514 174.412 176.094 -0.279 0.000 1.054 9 V CA -0.917 61.309 62.300 -0.124 0.000 1.106 9 V CB 0.169 31.922 31.823 -0.116 0.000 0.957 9 V HN 0.830 nan 8.190 nan 0.000 0.486 10 P HA -0.148 nan 4.420 nan 0.000 0.217 10 P C 1.878 178.740 177.300 -0.730 0.000 1.148 10 P CA 2.038 64.397 63.100 -1.235 0.000 0.828 10 P CB -0.018 31.208 31.700 -0.790 0.000 0.783 11 S N -1.008 114.477 115.700 -0.358 0.000 2.500 11 S HA -0.091 4.379 4.470 -0.000 0.000 0.239 11 S C 1.445 175.966 174.600 -0.132 0.000 0.989 11 S CA 0.962 59.040 58.200 -0.203 0.000 0.951 11 S CB -0.776 62.343 63.200 -0.136 0.000 0.759 11 S HN 0.243 nan 8.310 nan 0.000 0.523 12 K N -0.310 120.020 120.400 -0.117 0.000 2.373 12 K HA 0.283 4.603 4.320 -0.000 0.000 0.202 12 K C 0.772 177.429 176.600 0.094 0.000 1.025 12 K CA -0.224 56.051 56.287 -0.020 0.000 1.115 12 K CB -0.030 32.453 32.500 -0.028 0.000 0.858 12 K HN 0.489 nan 8.250 nan 0.000 0.525 13 Y N 0.578 120.828 120.300 -0.083 0.000 2.207 13 Y HA -0.239 4.311 4.550 -0.000 0.000 0.287 13 Y C 2.552 178.398 175.900 -0.090 0.000 1.156 13 Y CA 0.551 58.592 58.100 -0.098 0.000 1.182 13 Y CB -0.115 38.288 38.460 -0.095 0.000 0.979 13 Y HN 0.264 nan 8.280 nan 0.000 0.521 14 G N -0.819 108.041 108.800 0.099 0.000 2.462 14 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 14 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 14 G C 1.545 176.474 174.900 0.049 0.000 1.121 14 G CA 1.638 46.755 45.100 0.029 0.000 0.758 14 G HN 0.301 nan 8.290 nan 0.000 0.559 15 T N -0.106 114.484 114.554 0.061 0.000 2.983 15 T HA 0.105 4.455 4.350 -0.000 0.000 0.250 15 T C 2.213 177.003 174.700 0.150 0.000 1.037 15 T CA 0.601 62.749 62.100 0.081 0.000 1.142 15 T CB 0.112 68.995 68.868 0.025 0.000 0.876 15 T HN 0.103 nan 8.240 nan 0.000 0.455 16 K N 0.872 121.311 120.400 0.065 0.000 2.308 16 K HA 0.197 4.517 4.320 -0.000 0.000 0.197 16 K C 0.713 177.199 176.600 -0.190 0.000 1.049 16 K CA 0.429 56.710 56.287 -0.009 0.000 0.991 16 K CB 0.417 32.868 32.500 -0.082 0.000 0.836 16 K HN 0.499 nan 8.250 nan 0.000 0.500 17 C N -0.251 118.913 119.300 -0.227 0.000 3.079 17 C HA 0.280 4.740 4.460 -0.000 0.000 0.246 17 C C -1.857 172.921 174.990 -0.353 0.000 1.025 17 C CA -1.284 57.485 59.018 -0.416 0.000 1.081 17 C CB 0.607 28.057 27.740 -0.484 0.000 1.757 17 C HN 0.043 nan 8.230 nan 0.000 0.646 18 P HA -0.072 nan 4.420 nan 0.000 0.221 18 P C -0.001 177.058 177.300 -0.401 0.000 1.150 18 P CA 1.384 64.280 63.100 -0.340 0.000 0.800 18 P CB 0.290 31.745 31.700 -0.408 0.000 0.787 19 Y N 0.297 120.493 120.300 -0.174 0.000 2.457 19 Y HA 0.327 4.877 4.550 -0.000 0.000 0.333 19 Y C 1.617 177.419 175.900 -0.163 0.000 1.119 19 Y CA -0.764 57.251 58.100 -0.141 0.000 1.143 19 Y CB 0.436 38.809 38.460 -0.146 0.000 1.230 19 Y HN -0.222 nan 8.280 nan 0.000 0.469 20 T N 0.010 114.608 114.554 0.073 0.000 2.816 20 T HA 0.576 4.926 4.350 -0.000 0.000 0.282 20 T C -0.333 174.358 174.700 -0.014 0.000 0.993 20 T CA -0.778 61.319 62.100 -0.003 0.000 0.994 20 T CB 1.123 69.996 68.868 0.009 0.000 1.025 20 T HN 0.725 nan 8.240 nan 0.000 0.529 21 M N 0.391 119.965 119.600 -0.044 0.000 2.470 21 M HA 0.444 4.924 4.480 -0.000 0.000 0.285 21 M C -1.863 174.387 176.300 -0.083 0.000 1.213 21 M CA -0.706 54.551 55.300 -0.071 0.000 0.901 21 M CB 2.132 34.679 32.600 -0.088 0.000 1.718 21 M HN 0.631 nan 8.290 nan 0.000 0.469 22 K N 4.076 124.423 120.400 -0.088 0.000 2.414 22 K HA 0.428 4.748 4.320 -0.000 0.000 0.251 22 K C -2.645 173.870 176.600 -0.142 0.000 1.037 22 K CA -1.651 54.584 56.287 -0.087 0.000 0.980 22 K CB 0.803 33.274 32.500 -0.049 0.000 1.280 22 K HN 0.359 nan 8.250 nan 0.000 0.451 23 P HA -0.096 nan 4.420 nan 0.000 0.258 23 P C 0.081 177.262 177.300 -0.199 0.000 1.172 23 P CA 0.442 63.365 63.100 -0.295 0.000 0.762 23 P CB 0.549 31.860 31.700 -0.649 0.000 0.764 24 K N 1.999 122.264 120.400 -0.225 0.000 2.511 24 K HA 0.130 4.450 4.320 -0.000 0.000 0.209 24 K C -0.441 175.806 176.600 -0.588 0.000 1.301 24 K CA 0.091 56.115 56.287 -0.438 0.000 0.967 24 K CB 0.538 32.665 32.500 -0.621 0.000 1.109 24 K HN 0.343 nan 8.250 nan 0.000 0.561 25 Y N -0.420 119.923 120.300 0.072 0.000 2.615 25 Y HA 0.489 5.039 4.550 -0.000 0.000 0.341 25 Y C -0.664 175.314 175.900 0.131 0.000 1.089 25 Y CA -1.146 57.053 58.100 0.165 0.000 1.049 25 Y CB 1.479 40.160 38.460 0.368 0.000 1.296 25 Y HN -0.248 nan 8.280 nan 0.000 0.470 26 I N 1.088 121.873 120.570 0.358 0.000 2.498 26 I HA 0.446 4.616 4.170 -0.000 0.000 0.290 26 I C -0.946 175.380 176.117 0.348 0.000 1.032 26 I CA -0.466 60.994 61.300 0.267 0.000 1.073 26 I CB 2.244 40.359 38.000 0.192 0.000 1.251 26 I HN 0.565 nan 8.210 nan 0.000 0.426 27 T N 5.368 120.123 114.554 0.334 0.000 2.779 27 T HA 0.476 4.825 4.350 -0.000 0.000 0.280 27 T C -0.277 174.522 174.700 0.165 0.000 0.987 27 T CA -0.474 61.790 62.100 0.273 0.000 0.966 27 T CB 1.674 70.727 68.868 0.307 0.000 0.933 27 T HN 0.139 nan 8.240 nan 0.000 0.442 28 V N 5.420 125.393 119.914 0.098 0.000 2.427 28 V HA 0.432 4.552 4.120 -0.000 0.000 0.286 28 V C -0.014 176.016 176.094 -0.106 0.000 1.034 28 V CA -0.684 61.688 62.300 0.121 0.000 0.893 28 V CB 0.820 32.820 31.823 0.296 0.000 0.982 28 V HN 0.856 nan 8.190 nan 0.000 0.452 29 H N 2.914 122.045 119.070 0.102 0.000 2.855 29 H HA 0.506 5.062 4.556 -0.000 0.000 0.363 29 H C -0.881 174.482 175.328 0.059 0.000 1.185 29 H CA -0.826 55.274 56.048 0.088 0.000 1.174 29 H CB 2.380 32.207 29.762 0.108 0.000 1.857 29 H HN 0.575 nan 8.280 nan 0.000 0.565 30 N N -0.142 118.695 118.700 0.228 0.000 2.321 30 N HA 0.071 4.811 4.740 -0.000 0.000 0.299 30 N C 0.844 176.490 175.510 0.225 0.000 1.048 30 N CA -0.153 53.009 53.050 0.187 0.000 0.836 30 N CB 2.216 40.756 38.487 0.089 0.000 1.269 30 N HN 0.611 nan 8.380 nan 0.000 0.486 31 T N -0.332 114.312 114.554 0.150 0.000 2.995 31 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 31 T C 0.821 175.639 174.700 0.196 0.000 1.091 31 T CA 0.619 62.774 62.100 0.091 0.000 1.128 31 T CB -0.357 68.495 68.868 -0.027 0.000 0.891 31 T HN 0.686 nan 8.240 nan 0.000 0.492 32 Y N 1.967 122.349 120.300 0.136 0.000 3.305 32 Y HA -0.233 4.317 4.550 -0.000 0.000 0.212 32 Y C -0.116 175.784 175.900 -0.000 0.000 1.248 32 Y CA 0.413 58.532 58.100 0.032 0.000 1.359 32 Y CB -1.948 36.426 38.460 -0.144 0.000 1.407 32 Y HN 0.632 nan 8.280 nan 0.000 0.572 33 N N 0.163 118.792 118.700 -0.118 0.000 2.825 33 N HA 0.395 5.135 4.740 -0.000 0.000 0.253 33 N C -1.448 174.014 175.510 -0.080 0.000 1.426 33 N CA -0.279 52.683 53.050 -0.147 0.000 0.851 33 N CB 1.217 39.652 38.487 -0.087 0.000 1.470 33 N HN 0.088 nan 8.380 nan 0.000 0.517 34 D N 0.229 120.603 120.400 -0.044 0.000 2.891 34 D HA 0.394 5.034 4.640 -0.000 0.000 0.312 34 D C -0.910 175.431 176.300 0.068 0.000 1.354 34 D CA -0.010 54.064 54.000 0.124 0.000 0.838 34 D CB 0.512 41.403 40.800 0.152 0.000 1.117 34 D HN 0.526 nan 8.370 nan 0.000 0.473 35 A N 1.137 123.846 122.820 -0.186 0.000 2.340 35 A HA 0.715 5.035 4.320 -0.000 0.000 0.331 35 A C -2.575 174.743 177.584 -0.444 0.000 1.140 35 A CA -1.490 50.438 52.037 -0.181 0.000 0.801 35 A CB 1.291 20.227 19.000 -0.107 0.000 1.234 35 A HN -0.116 nan 8.150 nan 0.000 0.469 36 P HA 0.226 nan 4.420 nan 0.000 0.270 36 P C 0.888 178.110 177.300 -0.129 0.000 1.223 36 P CA 0.497 63.492 63.100 -0.175 0.000 0.785 36 P CB 0.746 32.476 31.700 0.049 0.000 0.923 37 A N 1.634 124.410 122.820 -0.075 0.000 1.940 37 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 37 A C 2.129 179.751 177.584 0.063 0.000 1.176 37 A CA 1.943 53.980 52.037 0.001 0.000 0.631 37 A CB -1.317 17.709 19.000 0.042 0.000 0.814 37 A HN 0.693 nan 8.150 nan 0.000 0.446 38 E N -0.194 120.040 120.200 0.057 0.000 2.077 38 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 38 E C 1.743 178.388 176.600 0.076 0.000 0.989 38 E CA 1.530 57.971 56.400 0.068 0.000 0.800 38 E CB -0.134 29.600 29.700 0.058 0.000 0.746 38 E HN 0.638 nan 8.360 nan 0.000 0.452 39 N N 0.614 119.350 118.700 0.062 0.000 2.106 39 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 39 N C 1.621 177.209 175.510 0.130 0.000 1.029 39 N CA 1.091 54.184 53.050 0.073 0.000 0.848 39 N CB -0.169 38.336 38.487 0.030 0.000 1.007 39 N HN 0.162 nan 8.380 nan 0.000 0.423 40 E N 0.422 120.695 120.200 0.122 0.000 2.058 40 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 40 E C 2.070 178.906 176.600 0.393 0.000 0.997 40 E CA 0.832 57.372 56.400 0.233 0.000 0.801 40 E CB -0.502 29.273 29.700 0.124 0.000 0.746 40 E HN 0.138 nan 8.360 nan 0.000 0.450 41 V N 1.882 121.987 119.914 0.318 0.000 2.307 41 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 41 V C 2.284 178.419 176.094 0.068 0.000 1.045 41 V CA 1.918 64.332 62.300 0.190 0.000 1.024 41 V CB -0.688 31.211 31.823 0.127 0.000 0.651 41 V HN 0.233 nan 8.190 nan 0.000 0.449 42 N N -0.259 118.496 118.700 0.092 0.000 2.069 42 N HA -0.271 4.469 4.740 -0.000 0.000 0.191 42 N C 1.844 177.402 175.510 0.081 0.000 1.031 42 N CA 2.153 55.242 53.050 0.064 0.000 0.852 42 N CB -0.437 38.096 38.487 0.076 0.000 1.018 42 N HN 0.581 nan 8.380 nan 0.000 0.423 43 Y N 0.460 120.776 120.300 0.028 0.000 2.181 43 Y HA -0.125 4.425 4.550 -0.000 0.000 0.288 43 Y C 2.408 178.315 175.900 0.012 0.000 1.146 43 Y CA 1.796 59.912 58.100 0.027 0.000 1.164 43 Y CB -0.523 37.965 38.460 0.047 0.000 0.982 43 Y HN 0.140 nan 8.280 nan 0.000 0.515 44 M N 0.862 120.387 119.600 -0.125 0.000 2.117 44 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 44 M C 2.046 178.162 176.300 -0.307 0.000 1.065 44 M CA 2.261 57.392 55.300 -0.282 0.000 1.114 44 M CB -0.868 31.564 32.600 -0.280 0.000 1.361 44 M HN 0.581 nan 8.290 nan 0.000 0.408 45 I N -2.339 118.095 120.570 -0.226 0.000 3.251 45 I HA -0.035 4.135 4.170 -0.000 0.000 0.277 45 I C 1.721 177.750 176.117 -0.145 0.000 1.268 45 I CA 1.235 62.426 61.300 -0.182 0.000 1.449 45 I CB -0.688 37.227 38.000 -0.142 0.000 1.083 45 I HN 0.246 nan 8.210 nan 0.000 0.464 46 T N -0.765 113.695 114.554 -0.158 0.000 3.033 46 T HA 0.120 4.470 4.350 -0.000 0.000 0.248 46 T C 0.936 175.548 174.700 -0.147 0.000 1.040 46 T CA 0.276 62.306 62.100 -0.117 0.000 1.133 46 T CB -0.840 67.994 68.868 -0.056 0.000 0.895 46 T HN 0.570 nan 8.240 nan 0.000 0.465 47 N N 2.254 120.791 118.700 -0.273 0.000 2.288 47 N HA 0.078 4.818 4.740 -0.000 0.000 0.237 47 N C 0.120 175.533 175.510 -0.161 0.000 1.311 47 N CA -0.309 52.595 53.050 -0.243 0.000 0.909 47 N CB -0.051 38.157 38.487 -0.464 0.000 1.167 47 N HN 0.036 nan 8.380 nan 0.000 0.476 48 N N -0.622 118.017 118.700 -0.101 0.000 2.238 48 N HA 0.103 4.843 4.740 -0.000 0.000 0.222 48 N C -0.925 174.551 175.510 -0.056 0.000 1.133 48 N CA -0.218 52.792 53.050 -0.067 0.000 0.854 48 N CB -0.464 37.998 38.487 -0.041 0.000 1.041 48 N HN 0.503 nan 8.380 nan 0.000 0.510 49 N N 0.900 119.558 118.700 -0.071 0.000 2.524 49 N HA 0.080 4.820 4.740 -0.000 0.000 0.283 49 N C 0.173 175.665 175.510 -0.029 0.000 1.142 49 N CA -0.006 53.018 53.050 -0.043 0.000 0.984 49 N CB 1.214 39.687 38.487 -0.024 0.000 1.155 49 N HN 0.087 nan 8.380 nan 0.000 0.467 50 E N 0.790 120.969 120.200 -0.036 0.000 2.346 50 E HA 0.173 4.523 4.350 -0.000 0.000 0.317 50 E C -0.756 175.866 176.600 0.038 0.000 1.404 50 E CA -0.035 56.355 56.400 -0.017 0.000 1.534 50 E CB 0.103 29.680 29.700 -0.205 0.000 1.309 50 E HN 0.164 nan 8.360 nan 0.000 0.499 51 V N 1.274 121.245 119.914 0.095 0.000 2.668 51 V HA 0.371 4.491 4.120 -0.000 0.000 0.304 51 V C -0.244 175.893 176.094 0.073 0.000 1.071 51 V CA -0.630 61.744 62.300 0.125 0.000 0.894 51 V CB 1.975 33.850 31.823 0.087 0.000 1.008 51 V HN 0.452 nan 8.190 nan 0.000 0.425 52 S N 3.885 119.631 115.700 0.077 0.000 2.672 52 S HA 0.968 5.438 4.470 -0.000 0.000 0.271 52 S C -1.195 173.366 174.600 -0.065 0.000 1.171 52 S CA -0.818 57.304 58.200 -0.130 0.000 0.817 52 S CB 2.489 65.536 63.200 -0.255 0.000 1.150 52 S HN 1.428 nan 8.310 nan 0.000 0.478 53 F N -2.154 117.687 119.950 -0.181 0.000 2.719 53 F HA 0.697 5.224 4.527 -0.000 0.000 0.309 53 F C 0.283 175.961 175.800 -0.203 0.000 1.138 53 F CA -1.123 56.774 58.000 -0.173 0.000 0.943 53 F CB 0.194 39.136 39.000 -0.097 0.000 1.304 53 F HN 0.613 nan 8.300 nan 0.000 0.445 54 H N 0.438 119.661 119.070 0.255 0.000 2.372 54 H HA 0.388 4.944 4.556 -0.000 0.000 0.301 54 H C -0.040 175.413 175.328 0.209 0.000 1.065 54 H CA 1.814 57.944 56.048 0.136 0.000 1.364 54 H CB 0.475 30.410 29.762 0.289 0.000 1.406 54 H HN 0.450 nan 8.280 nan 0.000 0.521 55 V N -0.281 120.003 119.914 0.617 0.000 2.932 55 V HA 0.733 4.853 4.120 -0.000 0.000 0.307 55 V C -1.532 174.823 176.094 0.436 0.000 1.147 55 V CA -0.799 61.798 62.300 0.495 0.000 0.951 55 V CB 1.863 34.018 31.823 0.553 0.000 1.031 55 V HN 0.303 nan 8.190 nan 0.000 0.426 56 A N 5.268 128.295 122.820 0.345 0.000 2.330 56 A HA 0.896 5.216 4.320 -0.000 0.000 0.327 56 A C -1.176 176.476 177.584 0.114 0.000 1.155 56 A CA -0.548 51.556 52.037 0.112 0.000 0.803 56 A CB 1.779 20.842 19.000 0.105 0.000 1.208 56 A HN 1.192 nan 8.150 nan 0.000 0.477 57 V N 3.522 123.473 119.914 0.062 0.000 2.483 57 V HA 0.444 4.564 4.120 -0.000 0.000 0.297 57 V C -0.620 175.495 176.094 0.035 0.000 1.027 57 V CA -0.610 61.734 62.300 0.074 0.000 0.855 57 V CB 1.390 33.272 31.823 0.097 0.000 0.995 57 V HN 1.112 nan 8.190 nan 0.000 0.424 58 D N 2.541 122.974 120.400 0.055 0.000 2.624 58 D HA 0.257 4.897 4.640 -0.000 0.000 0.257 58 D C 0.810 177.188 176.300 0.131 0.000 1.167 58 D CA -0.257 53.800 54.000 0.095 0.000 1.086 58 D CB 0.399 41.256 40.800 0.096 0.000 1.210 58 D HN 0.426 nan 8.370 nan 0.000 0.631 59 D N -1.002 119.520 120.400 0.203 0.000 2.348 59 D HA -0.093 4.547 4.640 -0.000 0.000 0.216 59 D C 0.930 177.282 176.300 0.087 0.000 0.970 59 D CA 0.910 54.977 54.000 0.112 0.000 0.889 59 D CB 0.073 40.919 40.800 0.078 0.000 0.912 59 D HN 0.420 nan 8.370 nan 0.000 0.524 60 K N -0.737 119.724 120.400 0.103 0.000 2.424 60 K HA 0.134 4.454 4.320 -0.000 0.000 0.198 60 K C 0.751 177.396 176.600 0.075 0.000 1.190 60 K CA 0.175 56.509 56.287 0.079 0.000 0.935 60 K CB 0.815 33.363 32.500 0.080 0.000 1.087 60 K HN 0.265 nan 8.250 nan 0.000 0.524 61 Q N -0.352 119.498 119.800 0.084 0.000 2.565 61 Q HA 0.708 5.047 4.340 -0.000 0.000 0.294 61 Q C -1.726 174.329 176.000 0.092 0.000 1.005 61 Q CA -1.265 54.587 55.803 0.082 0.000 0.771 61 Q CB 1.983 30.767 28.738 0.077 0.000 1.486 61 Q HN -0.004 nan 8.270 nan 0.000 0.422 62 A N 1.263 124.146 122.820 0.105 0.000 2.330 62 A HA 0.780 5.100 4.320 -0.000 0.000 0.313 62 A C -1.058 176.611 177.584 0.142 0.000 1.124 62 A CA -0.686 51.432 52.037 0.135 0.000 0.774 62 A CB 0.700 19.793 19.000 0.155 0.000 1.198 62 A HN 0.620 nan 8.150 nan 0.000 0.465 63 I N 1.860 122.522 120.570 0.154 0.000 2.447 63 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 63 I C -0.084 176.114 176.117 0.135 0.000 1.023 63 I CA -0.339 61.038 61.300 0.128 0.000 1.083 63 I CB 2.110 40.174 38.000 0.107 0.000 1.245 63 I HN 0.789 nan 8.210 nan 0.000 0.434 64 Q N 4.209 124.041 119.800 0.052 0.000 2.274 64 Q HA 0.423 4.763 4.340 -0.000 0.000 0.256 64 Q C 0.492 176.401 176.000 -0.151 0.000 0.927 64 Q CA -0.188 55.557 55.803 -0.098 0.000 0.939 64 Q CB 1.660 30.194 28.738 -0.341 0.000 1.201 64 Q HN 0.936 nan 8.270 nan 0.000 0.426 65 G N 4.783 113.467 108.800 -0.193 0.000 2.944 65 G HA2 0.197 4.157 3.960 -0.000 0.000 0.220 65 G HA3 0.197 4.157 3.960 -0.000 0.000 0.220 65 G C 0.121 174.842 174.900 -0.298 0.000 1.100 65 G CA 0.002 44.954 45.100 -0.245 0.000 0.780 65 G HN 0.530 nan 8.290 nan 0.000 0.539 66 I N 0.919 121.282 120.570 -0.346 0.000 2.533 66 I HA 0.360 4.530 4.170 -0.000 0.000 0.290 66 I C -2.681 173.244 176.117 -0.320 0.000 1.056 66 I CA -2.990 58.102 61.300 -0.346 0.000 1.057 66 I CB 1.993 39.696 38.000 -0.495 0.000 1.240 66 I HN -0.217 nan 8.210 nan 0.000 0.423 67 P HA -0.010 nan 4.420 nan 0.000 0.264 67 P C 0.387 177.631 177.300 -0.093 0.000 1.183 67 P CA 0.341 63.282 63.100 -0.265 0.000 0.763 67 P CB 0.310 31.899 31.700 -0.186 0.000 0.807 68 W N 1.852 123.186 121.300 0.056 0.000 2.364 68 W HA -0.121 4.539 4.660 -0.000 0.000 0.281 68 W C 1.287 177.666 176.519 -0.234 0.000 1.219 68 W CA 0.602 57.893 57.345 -0.090 0.000 1.220 68 W CB -0.510 28.942 29.460 -0.015 0.000 1.127 68 W HN 0.438 nan 8.180 nan 0.000 0.556 69 E N 0.177 120.426 120.200 0.081 0.000 2.411 69 E HA 0.172 4.522 4.350 -0.000 0.000 0.204 69 E C 0.131 176.704 176.600 -0.046 0.000 1.059 69 E CA -0.023 56.364 56.400 -0.022 0.000 1.112 69 E CB 0.117 29.839 29.700 0.037 0.000 1.168 69 E HN 0.153 nan 8.360 nan 0.000 0.445 70 R N 1.189 121.662 120.500 -0.046 0.000 2.795 70 R HA 0.247 4.587 4.340 -0.000 0.000 0.275 70 R C -0.181 176.089 176.300 -0.050 0.000 0.981 70 R CA -0.865 55.159 56.100 -0.127 0.000 0.917 70 R CB 1.350 31.468 30.300 -0.304 0.000 1.202 70 R HN 0.115 nan 8.270 nan 0.000 0.469 71 N N 0.877 119.481 118.700 -0.160 0.000 2.424 71 N HA 0.352 5.092 4.740 -0.000 0.000 0.257 71 N C -1.140 174.101 175.510 -0.449 0.000 1.250 71 N CA -0.285 52.632 53.050 -0.223 0.000 0.946 71 N CB 1.477 39.758 38.487 -0.344 0.000 1.175 71 N HN 0.531 nan 8.380 nan 0.000 0.477 72 A N 0.198 122.749 122.820 -0.448 0.000 2.423 72 A HA 0.554 4.874 4.320 -0.000 0.000 0.304 72 A C -1.609 175.745 177.584 -0.383 0.000 1.104 72 A CA -0.932 50.784 52.037 -0.535 0.000 0.757 72 A CB 0.830 19.473 19.000 -0.595 0.000 1.313 72 A HN 0.777 nan 8.150 nan 0.000 0.423 73 W N 1.347 122.593 121.300 -0.090 0.000 2.296 73 W HA 0.534 5.194 4.660 -0.000 0.000 0.333 73 W C 0.537 177.034 176.519 -0.037 0.000 0.931 73 W CA 0.069 57.387 57.345 -0.044 0.000 1.538 73 W CB 1.395 30.833 29.460 -0.038 0.000 1.417 73 W HN 0.863 nan 8.180 nan 0.000 0.380 74 A N 0.316 123.241 122.820 0.175 0.000 2.664 74 A HA 0.159 4.479 4.320 -0.000 0.000 0.222 74 A C 0.892 178.426 177.584 -0.083 0.000 1.320 74 A CA 0.106 52.169 52.037 0.042 0.000 1.029 74 A CB -0.192 18.767 19.000 -0.068 0.000 1.318 74 A HN 0.548 nan 8.150 nan 0.000 0.589 75 C N -0.516 118.754 119.300 -0.050 0.000 2.799 75 C HA 0.468 4.928 4.460 -0.000 0.000 0.267 75 C C 2.008 177.083 174.990 0.141 0.000 1.257 75 C CA 0.372 59.264 59.018 -0.210 0.000 1.702 75 C CB -0.668 26.991 27.740 -0.134 0.000 1.934 75 C HN 1.231 nan 8.230 nan 0.000 0.594 76 G N 2.595 111.509 108.800 0.191 0.000 2.187 76 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.261 76 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.261 76 G C 0.124 175.124 174.900 0.166 0.000 1.000 76 G CA 0.879 46.110 45.100 0.218 0.000 0.718 76 G HN 0.714 nan 8.290 nan 0.000 0.519 77 D N -0.390 120.091 120.400 0.136 0.000 2.643 77 D HA 0.435 5.075 4.640 -0.000 0.000 0.244 77 D C 1.524 177.870 176.300 0.077 0.000 1.257 77 D CA 0.472 54.532 54.000 0.101 0.000 0.831 77 D CB -0.377 40.478 40.800 0.093 0.000 1.043 77 D HN 1.410 nan 8.370 nan 0.000 0.488 78 G N 2.128 110.979 108.800 0.085 0.000 2.622 78 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.307 78 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.307 78 G C 0.469 175.479 174.900 0.182 0.000 1.226 78 G CA 0.181 45.326 45.100 0.075 0.000 0.997 78 G HN 0.398 nan 8.290 nan 0.000 0.551 79 N N 2.888 121.660 118.700 0.120 0.000 2.455 79 N HA 0.319 5.059 4.740 -0.000 0.000 0.258 79 N C 0.909 176.416 175.510 -0.004 0.000 1.158 79 N CA 0.871 53.976 53.050 0.092 0.000 0.893 79 N CB 0.130 38.640 38.487 0.038 0.000 1.173 79 N HN 0.804 nan 8.380 nan 0.000 0.503 80 G N 1.081 109.876 108.800 -0.008 0.000 2.557 80 G HA2 0.173 4.133 3.960 -0.000 0.000 0.292 80 G HA3 0.173 4.133 3.960 -0.000 0.000 0.292 80 G C -1.165 173.628 174.900 -0.179 0.000 1.237 80 G CA -0.829 44.233 45.100 -0.063 0.000 0.978 80 G HN -0.020 nan 8.290 nan 0.000 0.498 81 P HA -0.109 nan 4.420 nan 0.000 0.219 81 P C 1.782 178.551 177.300 -0.885 0.000 1.146 81 P CA 1.662 64.526 63.100 -0.394 0.000 0.808 81 P CB -0.028 31.527 31.700 -0.241 0.000 0.779 82 G N 0.757 108.754 108.800 -1.337 0.000 2.484 82 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.215 82 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.215 82 G C 1.613 176.119 174.900 -0.656 0.000 1.219 82 G CA 0.582 44.648 45.100 -1.723 0.000 0.791 82 G HN 0.206 nan 8.290 nan 0.000 0.550 83 N N 0.180 118.675 118.700 -0.343 0.000 2.244 83 N HA -0.023 4.717 4.740 -0.000 0.000 0.183 83 N C 2.128 177.523 175.510 -0.191 0.000 1.016 83 N CA 0.531 53.498 53.050 -0.138 0.000 0.866 83 N CB -0.072 38.487 38.487 0.120 0.000 0.980 83 N HN 0.126 nan 8.380 nan 0.000 0.430 84 R N 0.479 120.857 120.500 -0.203 0.000 2.290 84 R HA 0.203 4.543 4.340 -0.000 0.000 0.197 84 R C 0.597 176.809 176.300 -0.145 0.000 0.913 84 R CA 0.270 56.255 56.100 -0.192 0.000 1.040 84 R CB 0.416 30.593 30.300 -0.204 0.000 0.992 84 R HN 0.392 nan 8.270 nan 0.000 0.500 85 E N -0.020 120.102 120.200 -0.129 0.000 2.676 85 E HA 0.062 4.412 4.350 -0.000 0.000 0.225 85 E C -0.334 176.296 176.600 0.050 0.000 0.944 85 E CA -0.072 56.315 56.400 -0.021 0.000 1.156 85 E CB 1.146 30.916 29.700 0.117 0.000 1.117 85 E HN 0.061 nan 8.360 nan 0.000 0.523 86 S N 0.247 115.943 115.700 -0.006 0.000 2.568 86 S HA 0.574 5.044 4.470 -0.000 0.000 0.302 86 S C -0.257 174.354 174.600 0.018 0.000 1.082 86 S CA -0.792 57.461 58.200 0.088 0.000 1.009 86 S CB 1.571 64.868 63.200 0.160 0.000 1.069 86 S HN 0.054 nan 8.310 nan 0.000 0.500 87 I N 2.360 122.914 120.570 -0.027 0.000 2.331 87 I HA 0.280 4.450 4.170 -0.000 0.000 0.292 87 I C 0.036 176.273 176.117 0.199 0.000 0.998 87 I CA -0.270 60.897 61.300 -0.221 0.000 1.267 87 I CB 1.746 39.599 38.000 -0.245 0.000 1.386 87 I HN 0.616 nan 8.210 nan 0.000 0.476 88 S N 5.361 121.386 115.700 0.541 0.000 2.438 88 S HA 0.431 4.901 4.470 -0.000 0.000 0.293 88 S C -0.275 174.645 174.600 0.533 0.000 1.141 88 S CA -0.581 57.961 58.200 0.571 0.000 1.080 88 S CB 1.263 64.788 63.200 0.543 0.000 0.978 88 S HN 0.286 nan 8.310 nan 0.000 0.479 89 V N 4.443 124.639 119.914 0.470 0.000 2.370 89 V HA 0.382 4.502 4.120 -0.000 0.000 0.283 89 V C -0.027 176.238 176.094 0.285 0.000 1.023 89 V CA -0.668 61.848 62.300 0.360 0.000 0.857 89 V CB 1.480 33.486 31.823 0.304 0.000 0.985 89 V HN 0.715 nan 8.190 nan 0.000 0.443 90 E N 4.915 125.168 120.200 0.088 0.000 2.133 90 E HA 0.484 4.834 4.350 -0.000 0.000 0.274 90 E C -0.812 175.771 176.600 -0.030 0.000 0.930 90 E CA -0.379 55.971 56.400 -0.083 0.000 0.770 90 E CB 2.519 31.869 29.700 -0.583 0.000 1.104 90 E HN 0.547 nan 8.360 nan 0.000 0.403 91 I N 3.321 123.914 120.570 0.039 0.000 2.312 91 I HA 0.181 4.351 4.170 -0.000 0.000 0.290 91 I C 0.375 176.532 176.117 0.066 0.000 1.008 91 I CA -0.626 60.704 61.300 0.050 0.000 1.226 91 I CB 0.732 38.778 38.000 0.077 0.000 1.371 91 I HN 0.341 nan 8.210 nan 0.000 0.468 92 C N 5.189 124.479 119.300 -0.016 0.000 2.649 92 C HA 0.116 4.576 4.460 -0.000 0.000 0.377 92 C C 0.610 175.648 174.990 0.080 0.000 1.321 92 C CA -0.025 58.922 59.018 -0.119 0.000 2.368 92 C CB -0.479 27.022 27.740 -0.398 0.000 2.597 92 C HN 0.857 nan 8.230 nan 0.000 0.678 93 Y N -0.222 120.138 120.300 0.099 0.000 4.490 93 Y HA -0.255 4.295 4.550 -0.000 0.000 0.233 93 Y C 2.002 177.976 175.900 0.123 0.000 1.101 93 Y CA 0.980 59.138 58.100 0.097 0.000 2.010 93 Y CB -2.349 36.164 38.460 0.089 0.000 1.622 93 Y HN 0.861 nan 8.280 nan 0.000 0.675 94 S N -1.077 114.755 115.700 0.220 0.000 2.522 94 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 94 S C 1.917 176.538 174.600 0.035 0.000 0.986 94 S CA 0.833 58.980 58.200 -0.088 0.000 0.929 94 S CB 0.111 63.263 63.200 -0.081 0.000 0.769 94 S HN 0.627 nan 8.310 nan 0.000 0.529 95 K N 1.212 121.620 120.400 0.013 0.000 2.002 95 K HA -0.003 4.317 4.320 -0.000 0.000 0.209 95 K C 1.587 178.141 176.600 -0.077 0.000 1.048 95 K CA 1.710 57.889 56.287 -0.181 0.000 0.930 95 K CB -0.231 32.039 32.500 -0.382 0.000 0.714 95 K HN 0.423 nan 8.250 nan 0.000 0.438 96 S N -0.597 115.082 115.700 -0.035 0.000 2.511 96 S HA 0.220 4.690 4.470 -0.000 0.000 0.214 96 S C 0.626 175.218 174.600 -0.014 0.000 0.997 96 S CA 0.152 58.343 58.200 -0.015 0.000 0.908 96 S CB 0.837 64.033 63.200 -0.006 0.000 0.803 96 S HN 0.715 nan 8.310 nan 0.000 0.504 97 G N 1.473 110.246 108.800 -0.044 0.000 2.550 97 G HA2 0.166 4.126 3.960 -0.000 0.000 0.277 97 G HA3 0.166 4.126 3.960 -0.000 0.000 0.277 97 G C 0.396 175.288 174.900 -0.012 0.000 1.190 97 G CA -0.480 44.555 45.100 -0.108 0.000 0.971 97 G HN 1.614 nan 8.290 nan 0.000 0.559 98 G N -2.051 106.770 108.800 0.035 0.000 2.685 98 G HA2 0.187 4.147 3.960 -0.000 0.000 0.387 98 G HA3 0.187 4.147 3.960 -0.000 0.000 0.387 98 G C 0.335 175.332 174.900 0.161 0.000 1.324 98 G CA 0.649 45.819 45.100 0.116 0.000 0.878 98 G HN 1.423 nan 8.290 nan 0.000 0.527 99 D N 0.034 120.527 120.400 0.155 0.000 2.158 99 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 99 D C 2.571 178.907 176.300 0.060 0.000 0.995 99 D CA 1.587 55.681 54.000 0.158 0.000 0.846 99 D CB -0.126 40.720 40.800 0.077 0.000 0.941 99 D HN 0.544 nan 8.370 nan 0.000 0.456 100 R N -0.523 119.942 120.500 -0.059 0.000 2.091 100 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 100 R C 2.365 178.638 176.300 -0.046 0.000 1.136 100 R CA 1.164 57.171 56.100 -0.156 0.000 0.959 100 R CB -0.525 29.435 30.300 -0.566 0.000 0.856 100 R HN 0.338 nan 8.270 nan 0.000 0.437 101 Y N 0.325 120.554 120.300 -0.117 0.000 2.163 101 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 101 Y C 1.791 177.580 175.900 -0.185 0.000 1.136 101 Y CA 1.458 59.467 58.100 -0.153 0.000 1.147 101 Y CB -0.291 37.953 38.460 -0.361 0.000 0.987 101 Y HN -0.034 nan 8.280 nan 0.000 0.509 102 Y N 0.440 120.655 120.300 -0.142 0.000 2.274 102 Y HA -0.151 4.399 4.550 -0.000 0.000 0.290 102 Y C 2.417 178.224 175.900 -0.155 0.000 1.145 102 Y CA 1.598 59.600 58.100 -0.163 0.000 1.203 102 Y CB -0.666 37.818 38.460 0.041 0.000 0.984 102 Y HN 0.095 nan 8.280 nan 0.000 0.533 103 K N 0.768 121.174 120.400 0.010 0.000 2.057 103 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 103 K C 2.226 178.807 176.600 -0.032 0.000 1.050 103 K CA 1.361 57.656 56.287 0.013 0.000 0.935 103 K CB -0.614 31.900 32.500 0.025 0.000 0.715 103 K HN 0.144 nan 8.250 nan 0.000 0.439 104 A N 0.788 123.551 122.820 -0.095 0.000 1.902 104 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 104 A C 2.184 179.694 177.584 -0.123 0.000 1.181 104 A CA 1.917 53.905 52.037 -0.082 0.000 0.623 104 A CB -0.662 18.299 19.000 -0.064 0.000 0.818 104 A HN 0.591 nan 8.150 nan 0.000 0.443 105 E N -0.112 119.907 120.200 -0.301 0.000 2.051 105 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 105 E C 1.682 178.342 176.600 0.099 0.000 0.991 105 E CA 1.267 57.579 56.400 -0.147 0.000 0.799 105 E CB -0.155 29.398 29.700 -0.244 0.000 0.748 105 E HN 0.575 nan 8.360 nan 0.000 0.449 106 N N 0.907 119.643 118.700 0.059 0.000 2.223 106 N HA -0.119 4.621 4.740 -0.000 0.000 0.185 106 N C 1.465 177.012 175.510 0.062 0.000 1.016 106 N CA 0.800 53.895 53.050 0.077 0.000 0.863 106 N CB -0.367 38.150 38.487 0.051 0.000 0.983 106 N HN 0.211 nan 8.380 nan 0.000 0.429 107 N N 1.188 119.919 118.700 0.053 0.000 2.244 107 N HA -0.026 4.714 4.740 -0.000 0.000 0.183 107 N C 1.588 177.150 175.510 0.086 0.000 1.016 107 N CA 0.763 53.846 53.050 0.057 0.000 0.866 107 N CB -0.278 38.242 38.487 0.055 0.000 0.980 107 N HN 0.203 nan 8.380 nan 0.000 0.430 108 A N 0.562 123.460 122.820 0.130 0.000 2.019 108 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 108 A C 2.434 180.150 177.584 0.220 0.000 1.164 108 A CA 0.875 53.034 52.037 0.203 0.000 0.644 108 A CB -0.571 18.577 19.000 0.246 0.000 0.805 108 A HN 0.090 nan 8.150 nan 0.000 0.449 109 V N 0.723 120.724 119.914 0.146 0.000 2.287 109 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 109 V C 2.443 178.486 176.094 -0.085 0.000 1.053 109 V CA 2.529 64.751 62.300 -0.130 0.000 1.027 109 V CB -0.687 31.010 31.823 -0.210 0.000 0.646 109 V HN 0.765 nan 8.190 nan 0.000 0.447 110 D N -0.012 120.374 120.400 -0.023 0.000 2.097 110 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 110 D C 2.007 178.307 176.300 -0.001 0.000 0.989 110 D CA 1.680 55.669 54.000 -0.018 0.000 0.827 110 D CB -0.184 40.618 40.800 0.004 0.000 0.966 110 D HN 0.226 nan 8.370 nan 0.000 0.456 111 V N 0.051 119.991 119.914 0.043 0.000 2.295 111 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 111 V C 2.763 178.868 176.094 0.019 0.000 1.049 111 V CA 1.479 63.813 62.300 0.056 0.000 1.024 111 V CB -0.489 31.408 31.823 0.124 0.000 0.648 111 V HN 0.154 nan 8.190 nan 0.000 0.447 112 V N -0.214 119.727 119.914 0.046 0.000 2.343 112 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 112 V C 2.583 178.653 176.094 -0.041 0.000 1.051 112 V CA 2.063 64.380 62.300 0.029 0.000 1.036 112 V CB -0.799 31.074 31.823 0.084 0.000 0.654 112 V HN 0.464 nan 8.190 nan 0.000 0.451 113 R N -0.486 119.972 120.500 -0.071 0.000 2.096 113 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 113 R C 2.423 178.674 176.300 -0.082 0.000 1.127 113 R CA 1.500 57.549 56.100 -0.085 0.000 0.968 113 R CB -0.275 29.968 30.300 -0.094 0.000 0.861 113 R HN 0.621 nan 8.270 nan 0.000 0.440 114 Q N 0.300 120.052 119.800 -0.080 0.000 2.119 114 Q HA -0.112 4.228 4.340 -0.000 0.000 0.201 114 Q C 2.163 178.065 176.000 -0.163 0.000 0.972 114 Q CA 1.140 56.881 55.803 -0.104 0.000 0.847 114 Q CB -0.018 28.672 28.738 -0.081 0.000 0.903 114 Q HN 0.356 nan 8.270 nan 0.000 0.433 115 L N -0.247 120.869 121.223 -0.179 0.000 2.141 115 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 115 L C 2.390 179.210 176.870 -0.083 0.000 1.094 115 L CA 0.799 55.516 54.840 -0.204 0.000 0.763 115 L CB -0.248 41.669 42.059 -0.237 0.000 0.908 115 L HN 0.305 nan 8.230 nan 0.000 0.437 116 M N -1.185 118.374 119.600 -0.068 0.000 2.117 116 M HA -0.207 4.273 4.480 -0.000 0.000 0.262 116 M C 2.597 178.856 176.300 -0.069 0.000 1.065 116 M CA 1.697 56.972 55.300 -0.042 0.000 1.114 116 M CB -0.272 32.301 32.600 -0.044 0.000 1.361 116 M HN 0.170 nan 8.290 nan 0.000 0.408 117 S N 0.089 115.729 115.700 -0.101 0.000 2.371 117 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 117 S C 1.910 176.403 174.600 -0.177 0.000 1.029 117 S CA 1.042 59.173 58.200 -0.116 0.000 0.978 117 S CB -0.110 63.026 63.200 -0.107 0.000 0.833 117 S HN 0.399 nan 8.310 nan 0.000 0.466 118 M N -0.541 118.903 119.600 -0.260 0.000 2.086 118 M HA -0.089 4.391 4.480 -0.000 0.000 0.261 118 M C 0.692 176.576 176.300 -0.693 0.000 1.067 118 M CA 1.695 56.698 55.300 -0.495 0.000 1.116 118 M CB -0.058 32.156 32.600 -0.643 0.000 1.348 118 M HN 0.500 nan 8.290 nan 0.000 0.407 119 Y N -1.115 119.105 120.300 -0.134 0.000 2.507 119 Y HA 0.229 4.779 4.550 -0.000 0.000 0.254 119 Y C 0.522 176.369 175.900 -0.089 0.000 1.171 119 Y CA -0.430 57.606 58.100 -0.107 0.000 1.238 119 Y CB 0.008 38.394 38.460 -0.123 0.000 1.148 119 Y HN 0.357 nan 8.280 nan 0.000 0.525 120 N N 1.509 120.194 118.700 -0.026 0.000 2.727 120 N HA -0.222 4.518 4.740 -0.000 0.000 0.251 120 N C -1.139 174.366 175.510 -0.010 0.000 1.040 120 N CA 0.354 53.389 53.050 -0.026 0.000 0.712 120 N CB -1.333 37.137 38.487 -0.029 0.000 0.912 120 N HN 0.428 nan 8.380 nan 0.000 0.545 121 I N 1.171 121.741 120.570 -0.001 0.000 2.336 121 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 121 I C -1.643 174.472 176.117 -0.003 0.000 0.991 121 I CA -1.897 59.400 61.300 -0.005 0.000 1.227 121 I CB 1.423 39.433 38.000 0.016 0.000 1.366 121 I HN 0.098 nan 8.210 nan 0.000 0.466 122 P HA 0.097 nan 4.420 nan 0.000 0.276 122 P C 0.738 178.053 177.300 0.025 0.000 1.244 122 P CA -0.374 62.729 63.100 0.006 0.000 0.801 122 P CB 1.580 33.285 31.700 0.008 0.000 1.006 123 I N 1.563 122.137 120.570 0.007 0.000 2.423 123 I HA -0.241 3.929 4.170 -0.000 0.000 0.254 123 I C 2.019 178.163 176.117 0.044 0.000 1.151 123 I CA 1.544 62.847 61.300 0.004 0.000 1.421 123 I CB -0.833 37.148 38.000 -0.033 0.000 1.079 123 I HN 0.427 nan 8.210 nan 0.000 0.431 124 E N -0.565 119.669 120.200 0.056 0.000 2.409 124 E HA -0.189 4.161 4.350 -0.000 0.000 0.198 124 E C 0.714 177.400 176.600 0.142 0.000 1.024 124 E CA 0.876 57.327 56.400 0.084 0.000 0.861 124 E CB -0.664 29.078 29.700 0.070 0.000 0.788 124 E HN 0.483 nan 8.360 nan 0.000 0.521 125 N N 0.638 119.440 118.700 0.169 0.000 2.251 125 N HA 0.111 4.851 4.740 -0.000 0.000 0.217 125 N C -0.872 174.829 175.510 0.318 0.000 1.124 125 N CA -0.005 53.230 53.050 0.308 0.000 0.843 125 N CB 1.116 39.748 38.487 0.243 0.000 1.024 125 N HN -0.050 nan 8.380 nan 0.000 0.501 126 V N 2.241 122.299 119.914 0.240 0.000 2.364 126 V HA 0.401 4.521 4.120 -0.000 0.000 0.272 126 V C 0.178 176.502 176.094 0.383 0.000 1.036 126 V CA -0.503 61.970 62.300 0.288 0.000 0.880 126 V CB 0.857 32.800 31.823 0.201 0.000 0.991 126 V HN 0.080 nan 8.190 nan 0.000 0.460 127 R N 2.278 122.987 120.500 0.347 0.000 2.912 127 R HA 0.648 4.988 4.340 -0.000 0.000 0.262 127 R C -0.089 176.178 176.300 -0.055 0.000 1.057 127 R CA -0.699 55.471 56.100 0.115 0.000 0.981 127 R CB 1.857 31.974 30.300 -0.304 0.000 1.201 127 R HN 0.723 nan 8.270 nan 0.000 0.484 128 T N -3.217 111.030 114.554 -0.512 0.000 2.918 128 T HA 0.150 4.500 4.350 -0.000 0.000 0.283 128 T C 1.218 175.692 174.700 -0.376 0.000 1.001 128 T CA -0.506 61.185 62.100 -0.682 0.000 1.041 128 T CB 1.231 69.515 68.868 -0.973 0.000 1.028 128 T HN 0.737 nan 8.240 nan 0.000 0.511 129 H N 0.387 119.225 119.070 -0.386 0.000 2.387 129 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 129 H C 2.256 177.523 175.328 -0.102 0.000 1.090 129 H CA 1.546 57.513 56.048 -0.135 0.000 1.332 129 H CB 0.145 29.842 29.762 -0.108 0.000 1.386 129 H HN 0.824 nan 8.280 nan 0.000 0.516 130 Q N 0.731 120.440 119.800 -0.152 0.000 2.152 130 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 130 Q C 2.452 178.345 176.000 -0.179 0.000 0.985 130 Q CA 2.109 57.793 55.803 -0.198 0.000 0.863 130 Q CB -0.122 28.454 28.738 -0.271 0.000 0.904 130 Q HN 0.582 nan 8.270 nan 0.000 0.422 131 S N -1.348 114.154 115.700 -0.331 0.000 2.442 131 S HA -0.148 4.322 4.470 -0.000 0.000 0.236 131 S C 1.266 175.660 174.600 -0.343 0.000 1.007 131 S CA 0.890 58.840 58.200 -0.415 0.000 0.965 131 S CB -0.598 62.216 63.200 -0.644 0.000 0.773 131 S HN 0.605 nan 8.310 nan 0.000 0.504 132 W N 1.645 122.929 121.300 -0.027 0.000 2.588 132 W HA 0.233 4.893 4.660 -0.000 0.000 0.277 132 W C 2.610 179.153 176.519 0.040 0.000 1.221 132 W CA 0.260 57.605 57.345 -0.001 0.000 1.355 132 W CB 0.075 29.549 29.460 0.024 0.000 1.083 132 W HN 0.519 nan 8.180 nan 0.000 0.581 133 S N -2.053 113.824 115.700 0.295 0.000 2.728 133 S HA 0.450 4.920 4.470 -0.000 0.000 0.257 133 S C 1.352 175.997 174.600 0.076 0.000 1.060 133 S CA 0.408 58.725 58.200 0.194 0.000 1.126 133 S CB 0.485 63.846 63.200 0.268 0.000 1.099 133 S HN 0.405 nan 8.310 nan 0.000 0.617 134 G N 2.043 110.855 108.800 0.019 0.000 2.217 134 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.246 134 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.246 134 G C -0.013 174.852 174.900 -0.058 0.000 0.990 134 G CA 0.221 45.307 45.100 -0.024 0.000 0.627 134 G HN 0.787 nan 8.290 nan 0.000 0.522 135 K N 0.088 120.409 120.400 -0.132 0.000 2.436 135 K HA 0.237 4.557 4.320 -0.000 0.000 0.275 135 K C 0.084 176.595 176.600 -0.149 0.000 0.999 135 K CA -0.611 55.559 56.287 -0.194 0.000 0.980 135 K CB 0.087 32.323 32.500 -0.441 0.000 0.919 135 K HN 0.149 nan 8.250 nan 0.000 0.484 136 Y N 5.549 125.733 120.300 -0.193 0.000 2.604 136 Y HA 0.137 4.687 4.550 -0.000 0.000 0.341 136 Y C -0.617 175.211 175.900 -0.120 0.000 1.249 136 Y CA -0.171 57.841 58.100 -0.146 0.000 1.926 136 Y CB -0.162 38.231 38.460 -0.112 0.000 1.941 136 Y HN 0.516 nan 8.280 nan 0.000 0.426 137 C N 7.499 126.633 119.300 -0.277 0.000 2.701 137 C HA 0.505 4.965 4.460 -0.000 0.000 0.336 137 C C -2.778 172.056 174.990 -0.260 0.000 1.123 137 C CA -2.181 56.728 59.018 -0.181 0.000 1.326 137 C CB 1.528 29.256 27.740 -0.020 0.000 1.833 137 C HN 0.599 nan 8.230 nan 0.000 0.473 138 P HA 0.147 nan 4.420 nan 0.000 0.268 138 P C 0.485 177.596 177.300 -0.315 0.000 1.282 138 P CA 0.632 63.624 63.100 -0.179 0.000 0.880 138 P CB 0.030 31.642 31.700 -0.146 0.000 0.971 139 H N 4.602 123.522 119.070 -0.250 0.000 2.321 139 H HA -0.203 4.353 4.556 -0.000 0.000 0.295 139 H C 1.966 177.182 175.328 -0.187 0.000 1.102 139 H CA 1.745 57.611 56.048 -0.304 0.000 1.266 139 H CB -0.421 29.337 29.762 -0.006 0.000 1.363 139 H HN 0.267 nan 8.280 nan 0.000 0.492 140 R N 0.094 119.987 120.500 -1.012 0.000 2.090 140 R HA -0.020 4.320 4.340 -0.000 0.000 0.228 140 R C 2.239 178.378 176.300 -0.269 0.000 1.110 140 R CA 1.463 57.207 56.100 -0.594 0.000 0.973 140 R CB -0.047 29.716 30.300 -0.894 0.000 0.869 140 R HN 0.424 nan 8.270 nan 0.000 0.440 141 M N 0.232 119.698 119.600 -0.225 0.000 2.175 141 M HA -0.148 4.332 4.480 -0.000 0.000 0.264 141 M C 2.081 178.357 176.300 -0.040 0.000 1.063 141 M CA 1.501 56.785 55.300 -0.027 0.000 1.119 141 M CB -0.107 32.518 32.600 0.043 0.000 1.377 141 M HN 0.184 nan 8.290 nan 0.000 0.415 142 L N -0.337 120.765 121.223 -0.202 0.000 2.072 142 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 142 L C 2.841 179.686 176.870 -0.042 0.000 1.079 142 L CA 1.022 55.730 54.840 -0.219 0.000 0.752 142 L CB -0.816 40.876 42.059 -0.611 0.000 0.906 142 L HN 0.266 nan 8.230 nan 0.000 0.436 143 A N -0.130 122.692 122.820 0.004 0.000 1.972 143 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 143 A C 1.975 179.618 177.584 0.098 0.000 1.169 143 A CA 1.517 53.645 52.037 0.151 0.000 0.635 143 A CB -0.309 18.810 19.000 0.198 0.000 0.810 143 A HN 0.502 nan 8.150 nan 0.000 0.446 144 E N -1.341 118.902 120.200 0.071 0.000 2.474 144 E HA 0.303 4.653 4.350 -0.000 0.000 0.195 144 E C 0.774 177.430 176.600 0.092 0.000 1.039 144 E CA 0.135 56.589 56.400 0.090 0.000 0.881 144 E CB 0.046 29.819 29.700 0.122 0.000 0.970 144 E HN 0.668 nan 8.360 nan 0.000 0.486 145 G N 2.625 111.479 108.800 0.089 0.000 2.295 145 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.287 145 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.287 145 G C 0.600 175.577 174.900 0.128 0.000 1.055 145 G CA 0.360 45.520 45.100 0.101 0.000 0.922 145 G HN 0.276 nan 8.290 nan 0.000 0.503 146 R N -1.251 119.346 120.500 0.161 0.000 2.362 146 R HA 0.157 4.497 4.340 -0.000 0.000 0.227 146 R C 1.953 178.401 176.300 0.246 0.000 0.905 146 R CA -0.038 56.176 56.100 0.190 0.000 1.067 146 R CB 0.056 30.487 30.300 0.219 0.000 1.078 146 R HN 0.652 nan 8.270 nan 0.000 0.516 147 W N 1.453 122.784 121.300 0.052 0.000 2.358 147 W HA -0.097 4.563 4.660 -0.000 0.000 0.303 147 W C 1.514 178.114 176.519 0.136 0.000 1.208 147 W CA 1.819 59.209 57.345 0.074 0.000 1.274 147 W CB -0.140 29.320 29.460 -0.000 0.000 1.138 147 W HN 0.156 nan 8.180 nan 0.000 0.515 148 G N 0.669 109.554 108.800 0.143 0.000 2.446 148 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 148 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 148 G C 1.657 176.527 174.900 -0.049 0.000 1.168 148 G CA 1.808 46.918 45.100 0.017 0.000 0.771 148 G HN 0.361 nan 8.290 nan 0.000 0.551 149 A N 0.131 122.957 122.820 0.011 0.000 1.930 149 A HA 0.115 4.435 4.320 -0.000 0.000 0.217 149 A C 2.157 179.720 177.584 -0.033 0.000 1.175 149 A CA 1.513 53.548 52.037 -0.004 0.000 0.627 149 A CB -0.491 18.532 19.000 0.038 0.000 0.815 149 A HN 0.420 nan 8.150 nan 0.000 0.443 150 F N 0.787 120.628 119.950 -0.182 0.000 2.102 150 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 150 F C 1.929 177.513 175.800 -0.359 0.000 1.105 150 F CA 1.519 59.370 58.000 -0.249 0.000 1.239 150 F CB -0.078 38.747 39.000 -0.291 0.000 0.991 150 F HN 0.132 nan 8.300 nan 0.000 0.474 151 I N 0.523 120.825 120.570 -0.447 0.000 2.286 151 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 151 I C 2.287 178.196 176.117 -0.346 0.000 1.115 151 I CA 1.222 62.228 61.300 -0.490 0.000 1.392 151 I CB -1.433 36.307 38.000 -0.433 0.000 1.065 151 I HN 0.295 nan 8.210 nan 0.000 0.418 152 Q N 0.843 120.495 119.800 -0.245 0.000 2.119 152 Q HA -0.166 4.174 4.340 -0.000 0.000 0.201 152 Q C 2.200 178.080 176.000 -0.200 0.000 0.972 152 Q CA 1.269 56.967 55.803 -0.176 0.000 0.847 152 Q CB -0.281 28.389 28.738 -0.114 0.000 0.903 152 Q HN 0.528 nan 8.270 nan 0.000 0.433 153 K N -0.134 120.115 120.400 -0.253 0.000 2.097 153 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 153 K C 2.170 178.590 176.600 -0.300 0.000 1.050 153 K CA 1.066 57.204 56.287 -0.247 0.000 0.938 153 K CB -0.014 32.334 32.500 -0.253 0.000 0.718 153 K HN -0.030 nan 8.250 nan 0.000 0.442 154 V N 1.837 121.483 119.914 -0.448 0.000 2.358 154 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 154 V C 2.337 178.286 176.094 -0.240 0.000 1.047 154 V CA 1.577 63.639 62.300 -0.397 0.000 1.035 154 V CB -0.339 31.164 31.823 -0.533 0.000 0.658 154 V HN 0.310 nan 8.190 nan 0.000 0.452 155 K N 0.659 120.930 120.400 -0.216 0.000 2.026 155 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 155 K C 1.510 178.042 176.600 -0.114 0.000 1.048 155 K CA 1.953 58.155 56.287 -0.142 0.000 0.929 155 K CB -0.007 32.419 32.500 -0.123 0.000 0.713 155 K HN 0.620 nan 8.250 nan 0.000 0.439 156 S N -1.340 114.291 115.700 -0.116 0.000 3.053 156 S HA 0.266 4.736 4.470 -0.000 0.000 0.255 156 S C 0.170 174.719 174.600 -0.086 0.000 0.976 156 S CA -0.539 57.608 58.200 -0.089 0.000 1.159 156 S CB 1.047 64.205 63.200 -0.071 0.000 1.110 156 S HN 0.303 nan 8.310 nan 0.000 0.633 157 G N 1.735 110.473 108.800 -0.105 0.000 2.503 157 G HA2 0.413 4.373 3.960 -0.000 0.000 0.257 157 G HA3 0.413 4.373 3.960 -0.000 0.000 0.257 157 G C -0.341 174.514 174.900 -0.075 0.000 1.214 157 G CA -0.579 44.467 45.100 -0.091 0.000 0.839 157 G HN 0.318 nan 8.290 nan 0.000 0.559 158 N N 0.316 118.981 118.700 -0.058 0.000 2.955 158 N HA 0.376 5.116 4.740 -0.000 0.000 0.242 158 N C -0.199 175.286 175.510 -0.042 0.000 1.123 158 N CA -0.482 52.540 53.050 -0.047 0.000 0.949 158 N CB 0.722 39.186 38.487 -0.038 0.000 1.214 158 N HN 0.476 nan 8.380 nan 0.000 0.504 159 V N 0.000 119.886 119.914 -0.046 0.000 2.409 159 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 159 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 159 V CB 0.000 31.799 31.823 -0.039 0.000 1.184 159 V HN 0.000 nan 8.190 nan 0.000 0.556