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 3cqh_1_A DATA FIRST_RESID 5 DATA SEQUENCE QIPLGIYEKA LPAGECWLER LQLAKTLGFD FVEXSVDETD ERLSRLDWSR DATA SEQUENCE EQRLALVNAI VETGVRVPSX CLSAHRRFPL GSEDDAVRAQ GLEIXRKAIQ DATA SEQUENCE FAQDVGIRVI QLAGYDVYYQ EANNETRRRF RDGLKESVEX ASRAQVTLAX DATA SEQUENCE EIXXXXXXXX XXXXXXXXXX LNNPWFQLYP DIGNLSAWXX XVQXELQAGI DATA SEQUENCE GHIVAVHVKD TKPGVFKNVP FGEGVVDFER CFETLKQSGY CGPYLIEXWS DATA SEQUENCE ETAEDPAAEV AKARDWVKAR XAKAGXV 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.010 176.000 0.016 0.000 1.003 5 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 5 Q CB 0.000 28.739 28.738 0.003 0.000 1.108 6 I N 0.935 121.526 120.570 0.034 0.000 2.428 6 I HA 0.632 4.803 4.170 0.001 0.000 0.279 6 I C -2.783 173.421 176.117 0.145 0.000 1.040 6 I CA -2.118 59.240 61.300 0.097 0.000 1.171 6 I CB 1.480 39.504 38.000 0.041 0.000 1.312 6 I HN 0.012 nan 8.210 nan 0.000 0.470 7 P HA 0.218 nan 4.420 nan 0.000 0.267 7 P C -1.099 176.466 177.300 0.442 0.000 1.209 7 P CA -0.047 63.226 63.100 0.288 0.000 0.763 7 P CB 0.795 32.639 31.700 0.240 0.000 0.816 8 L N 3.982 125.426 121.223 0.369 0.000 2.356 8 L HA 0.802 5.143 4.340 0.001 0.000 0.277 8 L C -0.006 176.927 176.870 0.105 0.000 0.996 8 L CA -0.107 54.909 54.840 0.294 0.000 0.822 8 L CB 1.647 43.801 42.059 0.158 0.000 1.256 8 L HN 0.496 nan 8.230 nan 0.000 0.413 9 G N 3.761 112.362 108.800 -0.332 0.000 2.600 9 G HA2 0.673 4.634 3.960 0.001 0.000 0.303 9 G HA3 0.673 4.634 3.960 0.001 0.000 0.303 9 G C -1.865 172.630 174.900 -0.674 0.000 1.253 9 G CA -0.522 43.879 45.100 -1.165 0.000 0.974 9 G HN 0.583 nan 8.290 nan 0.000 0.483 10 I N -0.506 119.529 120.570 -0.892 0.000 2.545 10 I HA 0.514 4.684 4.170 0.001 0.000 0.292 10 I C -1.232 174.694 176.117 -0.319 0.000 1.040 10 I CA -1.317 59.493 61.300 -0.816 0.000 1.068 10 I CB 1.886 38.978 38.000 -1.513 0.000 1.251 10 I HN 0.480 nan 8.210 nan 0.000 0.424 11 Y N 5.843 125.948 120.300 -0.325 0.000 2.511 11 Y HA 0.092 4.643 4.550 0.001 0.000 0.332 11 Y C 1.601 177.369 175.900 -0.219 0.000 1.177 11 Y CA 0.496 58.459 58.100 -0.229 0.000 1.422 11 Y CB 0.651 38.904 38.460 -0.346 0.000 1.271 11 Y HN 0.839 nan 8.280 nan 0.000 0.550 12 E N 3.735 123.684 120.200 -0.419 0.000 2.108 12 E HA -0.305 4.046 4.350 0.001 0.000 0.203 12 E C 1.114 177.402 176.600 -0.520 0.000 1.022 12 E CA 2.136 58.282 56.400 -0.423 0.000 0.823 12 E CB 0.046 29.563 29.700 -0.305 0.000 0.744 12 E HN 0.761 nan 8.360 nan 0.000 0.456 13 K N -0.538 119.361 120.400 -0.835 0.000 2.555 13 K HA -0.012 4.309 4.320 0.001 0.000 0.193 13 K C 1.498 177.920 176.600 -0.298 0.000 1.032 13 K CA 0.393 56.376 56.287 -0.507 0.000 1.004 13 K CB 0.193 32.401 32.500 -0.487 0.000 0.804 13 K HN 0.156 nan 8.250 nan 0.000 0.496 14 A N 0.647 123.293 122.820 -0.289 0.000 2.132 14 A HA 0.138 4.459 4.320 0.001 0.000 0.213 14 A C 0.819 178.326 177.584 -0.130 0.000 1.154 14 A CA 0.211 52.149 52.037 -0.164 0.000 0.753 14 A CB 0.139 19.042 19.000 -0.161 0.000 0.826 14 A HN 0.088 nan 8.150 nan 0.000 0.469 15 L N -0.343 120.775 121.223 -0.176 0.000 2.358 15 L HA 0.399 4.740 4.340 0.001 0.000 0.268 15 L C -2.507 174.279 176.870 -0.141 0.000 1.032 15 L CA -2.612 52.139 54.840 -0.149 0.000 0.805 15 L CB 0.745 42.694 42.059 -0.183 0.000 1.253 15 L HN -0.123 nan 8.230 nan 0.000 0.452 16 P HA -0.016 nan 4.420 nan 0.000 0.262 16 P C -0.659 176.561 177.300 -0.134 0.000 1.182 16 P CA 0.072 63.114 63.100 -0.097 0.000 0.761 16 P CB 0.473 32.127 31.700 -0.078 0.000 0.795 17 A N 3.163 125.921 122.820 -0.103 0.000 2.346 17 A HA 0.668 4.989 4.320 0.001 0.000 0.252 17 A C 0.815 178.335 177.584 -0.106 0.000 1.089 17 A CA 0.756 52.727 52.037 -0.110 0.000 0.797 17 A CB -0.460 18.504 19.000 -0.061 0.000 1.047 17 A HN 0.795 nan 8.150 nan 0.000 0.494 18 G N -0.625 108.114 108.800 -0.101 0.000 2.343 18 G HA2 0.162 4.123 3.960 0.001 0.000 0.465 18 G HA3 0.162 4.123 3.960 0.001 0.000 0.465 18 G C -0.385 174.466 174.900 -0.083 0.000 1.282 18 G CA -0.103 44.958 45.100 -0.065 0.000 0.996 18 G HN 0.581 nan 8.290 nan 0.000 0.521 19 E N -0.676 119.533 120.200 0.014 0.000 2.451 19 E HA 0.180 4.531 4.350 0.001 0.000 0.194 19 E C 0.620 177.281 176.600 0.103 0.000 1.027 19 E CA 0.107 56.595 56.400 0.146 0.000 0.914 19 E CB 0.252 30.116 29.700 0.274 0.000 1.054 19 E HN 0.491 nan 8.360 nan 0.000 0.461 20 C N 1.561 120.829 119.300 -0.053 0.000 2.756 20 C HA 0.147 4.607 4.460 0.001 0.000 0.504 20 C C 1.436 176.388 174.990 -0.063 0.000 1.028 20 C CA -0.928 58.075 59.018 -0.024 0.000 1.167 20 C CB -2.514 25.200 27.740 -0.044 0.000 1.444 20 C HN 0.511 nan 8.230 nan 0.000 0.577 21 W N 0.421 121.760 121.300 0.066 0.000 2.388 21 W HA -0.071 4.590 4.660 0.002 0.000 0.294 21 W C 2.183 178.738 176.519 0.061 0.000 1.212 21 W CA 0.477 57.873 57.345 0.085 0.000 1.271 21 W CB -0.282 29.262 29.460 0.139 0.000 1.126 21 W HN 0.500 nan 8.180 nan 0.000 0.535 22 L N 0.850 122.216 121.223 0.237 0.000 2.046 22 L HA -0.193 4.148 4.340 0.001 0.000 0.208 22 L C 1.945 178.872 176.870 0.095 0.000 1.077 22 L CA 2.068 56.999 54.840 0.152 0.000 0.747 22 L CB -0.886 41.234 42.059 0.102 0.000 0.896 22 L HN -0.142 nan 8.230 nan 0.000 0.432 23 E N -0.588 119.641 120.200 0.049 0.000 2.072 23 E HA -0.198 4.153 4.350 0.001 0.000 0.191 23 E C 2.332 178.925 176.600 -0.011 0.000 0.985 23 E CA 1.270 57.676 56.400 0.010 0.000 0.801 23 E CB -0.296 29.395 29.700 -0.015 0.000 0.750 23 E HN 0.402 nan 8.360 nan 0.000 0.452 24 R N 0.395 120.857 120.500 -0.063 0.000 2.083 24 R HA -0.120 4.221 4.340 0.001 0.000 0.237 24 R C 2.090 178.392 176.300 0.004 0.000 1.137 24 R CA 1.271 57.300 56.100 -0.118 0.000 0.951 24 R CB -0.279 29.797 30.300 -0.372 0.000 0.851 24 R HN 0.186 nan 8.270 nan 0.000 0.434 25 L N 0.137 121.426 121.223 0.110 0.000 2.056 25 L HA -0.136 4.205 4.340 0.001 0.000 0.207 25 L C 2.680 179.618 176.870 0.114 0.000 1.078 25 L CA 1.087 56.023 54.840 0.161 0.000 0.749 25 L CB -0.435 41.762 42.059 0.229 0.000 0.901 25 L HN 0.252 nan 8.230 nan 0.000 0.433 26 Q N 0.468 120.320 119.800 0.087 0.000 2.124 26 Q HA -0.217 4.124 4.340 0.001 0.000 0.202 26 Q C 2.039 178.075 176.000 0.061 0.000 0.977 26 Q CA 1.594 57.438 55.803 0.068 0.000 0.850 26 Q CB -0.303 28.467 28.738 0.052 0.000 0.901 26 Q HN 0.368 nan 8.270 nan 0.000 0.429 27 L N -0.040 121.211 121.223 0.047 0.000 2.046 27 L HA -0.013 4.328 4.340 0.001 0.000 0.208 27 L C 2.048 178.972 176.870 0.090 0.000 1.077 27 L CA 2.198 57.065 54.840 0.046 0.000 0.747 27 L CB -1.074 40.993 42.059 0.015 0.000 0.896 27 L HN 0.210 nan 8.230 nan 0.000 0.432 28 A N -0.382 122.501 122.820 0.105 0.000 1.908 28 A HA -0.304 4.017 4.320 0.001 0.000 0.218 28 A C 2.456 180.178 177.584 0.229 0.000 1.181 28 A CA 2.158 54.315 52.037 0.199 0.000 0.627 28 A CB -0.696 18.382 19.000 0.131 0.000 0.818 28 A HN 0.543 nan 8.150 nan 0.000 0.445 29 K N -0.862 119.625 120.400 0.145 0.000 2.032 29 K HA -0.150 4.171 4.320 0.001 0.000 0.209 29 K C 2.008 178.647 176.600 0.065 0.000 1.048 29 K CA 1.994 58.343 56.287 0.104 0.000 0.927 29 K CB -0.405 32.147 32.500 0.086 0.000 0.712 29 K HN 0.467 nan 8.250 nan 0.000 0.441 30 T N 1.594 116.184 114.554 0.060 0.000 2.759 30 T HA -0.128 4.223 4.350 0.001 0.000 0.269 30 T C 1.597 176.307 174.700 0.016 0.000 1.042 30 T CA 1.258 63.378 62.100 0.032 0.000 1.140 30 T CB -0.105 68.782 68.868 0.032 0.000 0.864 30 T HN 0.187 nan 8.240 nan 0.000 0.455 31 L N 0.447 121.701 121.223 0.052 0.000 2.610 31 L HA 0.229 4.570 4.340 0.001 0.000 0.232 31 L C 1.924 178.664 176.870 -0.218 0.000 1.149 31 L CA 0.403 55.247 54.840 0.006 0.000 0.872 31 L CB -0.489 41.697 42.059 0.212 0.000 0.992 31 L HN 0.521 nan 8.230 nan 0.000 0.447 32 G N -0.664 108.046 108.800 -0.149 0.000 2.143 32 G HA2 -0.292 3.668 3.960 0.001 0.000 0.249 32 G HA3 -0.292 3.668 3.960 0.001 0.000 0.249 32 G C 0.059 174.772 174.900 -0.311 0.000 0.981 32 G CA -0.476 44.486 45.100 -0.231 0.000 0.665 32 G HN 0.154 nan 8.290 nan 0.000 0.528 33 F N 1.284 121.224 119.950 -0.017 0.000 2.412 33 F HA 0.392 4.920 4.527 0.002 0.000 0.348 33 F C 1.443 177.254 175.800 0.019 0.000 1.102 33 F CA -0.496 57.482 58.000 -0.036 0.000 1.196 33 F CB 0.848 39.796 39.000 -0.087 0.000 1.144 33 F HN -0.028 nan 8.300 nan 0.000 0.541 34 D N 2.256 122.807 120.400 0.251 0.000 2.277 34 D HA -0.030 4.611 4.640 0.001 0.000 0.208 34 D C 0.023 176.567 176.300 0.407 0.000 0.962 34 D CA 1.274 55.449 54.000 0.291 0.000 0.865 34 D CB 0.144 41.143 40.800 0.332 0.000 0.939 34 D HN 0.373 nan 8.370 nan 0.000 0.510 35 F N -1.761 118.318 119.950 0.215 0.000 2.741 35 F HA 0.564 5.092 4.527 0.002 0.000 0.313 35 F C -1.668 174.225 175.800 0.155 0.000 1.153 35 F CA -1.325 56.779 58.000 0.172 0.000 0.931 35 F CB 1.228 40.315 39.000 0.145 0.000 1.335 35 F HN -0.392 nan 8.300 nan 0.000 0.460 36 V N 1.217 121.323 119.914 0.320 0.000 2.656 36 V HA 0.451 4.572 4.120 0.001 0.000 0.307 36 V C -0.468 175.875 176.094 0.416 0.000 1.051 36 V CA -0.604 61.818 62.300 0.203 0.000 0.893 36 V CB 1.579 33.543 31.823 0.235 0.000 0.999 36 V HN 0.949 nan 8.190 nan 0.000 0.426 40 V N 5.877 125.790 119.914 -0.003 0.000 2.284 40 V HA 0.414 4.535 4.120 0.001 0.000 0.274 40 V C -0.018 176.065 176.094 -0.019 0.000 1.023 40 V CA -0.461 61.786 62.300 -0.089 0.000 0.808 40 V CB 0.677 32.371 31.823 -0.215 0.000 1.035 40 V HN 0.927 nan 8.190 nan 0.000 0.445 41 D N 2.535 122.942 120.400 0.012 0.000 2.570 41 D HA 0.200 4.841 4.640 0.001 0.000 0.266 41 D C 1.004 177.331 176.300 0.045 0.000 1.182 41 D CA -0.670 53.363 54.000 0.054 0.000 1.088 41 D CB 0.810 41.666 40.800 0.094 0.000 1.186 41 D HN 0.162 nan 8.370 nan 0.000 0.618 42 E N -1.074 119.160 120.200 0.058 0.000 2.338 42 E HA 0.017 4.368 4.350 0.001 0.000 0.197 42 E C 0.223 176.855 176.600 0.053 0.000 1.007 42 E CA 0.541 56.973 56.400 0.054 0.000 0.849 42 E CB -0.186 29.530 29.700 0.027 0.000 0.774 42 E HN 0.567 nan 8.360 nan 0.000 0.506 43 T N -2.030 112.550 114.554 0.044 0.000 2.899 43 T HA 0.075 4.426 4.350 0.001 0.000 0.295 43 T C 0.595 175.320 174.700 0.041 0.000 1.033 43 T CA -0.504 61.620 62.100 0.040 0.000 1.084 43 T CB 1.364 70.253 68.868 0.036 0.000 0.979 43 T HN -0.192 nan 8.240 nan 0.000 0.532 44 D N 0.474 120.901 120.400 0.046 0.000 2.149 44 D HA -0.057 4.584 4.640 0.001 0.000 0.201 44 D C 2.138 178.465 176.300 0.044 0.000 0.972 44 D CA 1.575 55.603 54.000 0.047 0.000 0.835 44 D CB -0.046 40.785 40.800 0.053 0.000 0.966 44 D HN 0.946 nan 8.370 nan 0.000 0.476 45 E N 0.584 120.816 120.200 0.052 0.000 2.077 45 E HA -0.189 4.162 4.350 0.001 0.000 0.193 45 E C 1.938 178.572 176.600 0.056 0.000 0.989 45 E CA 0.990 57.435 56.400 0.076 0.000 0.800 45 E CB -0.123 29.627 29.700 0.083 0.000 0.746 45 E HN 0.156 nan 8.360 nan 0.000 0.452 46 R N -0.250 120.259 120.500 0.015 0.000 2.080 46 R HA 0.047 4.388 4.340 0.001 0.000 0.222 46 R C 2.392 178.608 176.300 -0.140 0.000 1.107 46 R CA 0.798 56.870 56.100 -0.047 0.000 0.980 46 R CB -0.348 29.938 30.300 -0.022 0.000 0.879 46 R HN 0.179 nan 8.270 nan 0.000 0.439 47 L N 1.436 122.607 121.223 -0.087 0.000 2.131 47 L HA -0.124 4.217 4.340 0.001 0.000 0.210 47 L C 2.240 179.023 176.870 -0.144 0.000 1.092 47 L CA 1.838 56.608 54.840 -0.118 0.000 0.759 47 L CB -0.501 41.536 42.059 -0.037 0.000 0.903 47 L HN 0.151 nan 8.230 nan 0.000 0.435 48 S N -1.337 114.316 115.700 -0.079 0.000 2.507 48 S HA -0.170 4.301 4.470 0.001 0.000 0.235 48 S C 2.037 176.561 174.600 -0.126 0.000 0.988 48 S CA 0.521 58.702 58.200 -0.033 0.000 0.944 48 S CB -0.515 62.728 63.200 0.073 0.000 0.762 48 S HN 0.495 nan 8.310 nan 0.000 0.526 49 R N 0.867 121.113 120.500 -0.424 0.000 2.127 49 R HA 0.096 4.437 4.340 0.001 0.000 0.238 49 R C 2.030 177.890 176.300 -0.734 0.000 1.134 49 R CA 1.553 56.952 56.100 -1.169 0.000 0.975 49 R CB -0.684 28.768 30.300 -1.413 0.000 0.865 49 R HN 0.440 nan 8.270 nan 0.000 0.447 50 L N 0.618 121.556 121.223 -0.476 0.000 2.353 50 L HA -0.145 4.196 4.340 0.001 0.000 0.220 50 L C 0.725 177.584 176.870 -0.018 0.000 1.133 50 L CA 0.889 55.589 54.840 -0.233 0.000 0.798 50 L CB -0.233 41.687 42.059 -0.231 0.000 0.922 50 L HN 0.178 nan 8.230 nan 0.000 0.445 51 D N -1.889 118.520 120.400 0.015 0.000 2.395 51 D HA 0.001 4.642 4.640 0.001 0.000 0.213 51 D C 0.356 176.811 176.300 0.258 0.000 1.110 51 D CA -0.169 53.898 54.000 0.112 0.000 0.835 51 D CB 0.199 41.044 40.800 0.075 0.000 0.965 51 D HN 0.059 nan 8.370 nan 0.000 0.505 52 W N 3.107 124.475 121.300 0.113 0.000 2.274 52 W HA -0.029 4.633 4.660 0.002 0.000 0.345 52 W C 1.476 178.032 176.519 0.062 0.000 1.265 52 W CA -0.931 56.479 57.345 0.108 0.000 1.293 52 W CB 0.048 29.617 29.460 0.181 0.000 1.175 52 W HN -0.175 nan 8.180 nan 0.000 0.577 53 S N 3.141 118.965 115.700 0.207 0.000 2.589 53 S HA 0.231 4.702 4.470 0.001 0.000 0.265 53 S C 1.281 175.919 174.600 0.064 0.000 1.342 53 S CA -0.281 57.973 58.200 0.089 0.000 1.005 53 S CB 1.018 64.230 63.200 0.019 0.000 0.909 53 S HN 0.526 nan 8.310 nan 0.000 0.555 54 R N 0.644 121.159 120.500 0.025 0.000 2.091 54 R HA -0.140 4.200 4.340 0.001 0.000 0.238 54 R C 2.426 178.705 176.300 -0.035 0.000 1.136 54 R CA 1.739 57.836 56.100 -0.006 0.000 0.959 54 R CB -0.544 29.748 30.300 -0.013 0.000 0.856 54 R HN 0.907 nan 8.270 nan 0.000 0.437 55 E N 1.232 121.405 120.200 -0.045 0.000 2.065 55 E HA -0.294 4.057 4.350 0.001 0.000 0.201 55 E C 1.909 178.431 176.600 -0.129 0.000 1.016 55 E CA 1.720 58.075 56.400 -0.075 0.000 0.818 55 E CB 0.042 29.700 29.700 -0.070 0.000 0.749 55 E HN 0.430 nan 8.360 nan 0.000 0.453 56 Q N -0.358 119.330 119.800 -0.186 0.000 2.167 56 Q HA -0.127 4.214 4.340 0.001 0.000 0.202 56 Q C 2.316 178.111 176.000 -0.341 0.000 0.970 56 Q CA 1.154 56.709 55.803 -0.413 0.000 0.855 56 Q CB -0.023 28.278 28.738 -0.729 0.000 0.911 56 Q HN 0.193 nan 8.270 nan 0.000 0.438 57 R N 0.198 120.660 120.500 -0.064 0.000 2.075 57 R HA -0.058 4.282 4.340 0.001 0.000 0.232 57 R C 2.205 178.449 176.300 -0.093 0.000 1.126 57 R CA 0.979 57.075 56.100 -0.007 0.000 0.963 57 R CB -0.187 30.064 30.300 -0.082 0.000 0.858 57 R HN 0.197 nan 8.270 nan 0.000 0.435 58 L N 0.034 121.201 121.223 -0.094 0.000 2.093 58 L HA -0.127 4.214 4.340 0.001 0.000 0.208 58 L C 2.569 179.392 176.870 -0.077 0.000 1.085 58 L CA 1.103 55.894 54.840 -0.081 0.000 0.755 58 L CB -0.462 41.557 42.059 -0.067 0.000 0.904 58 L HN 0.264 nan 8.230 nan 0.000 0.435 59 A N -0.188 122.570 122.820 -0.103 0.000 1.933 59 A HA -0.204 4.116 4.320 0.001 0.000 0.218 59 A C 2.187 179.736 177.584 -0.059 0.000 1.175 59 A CA 1.519 53.503 52.037 -0.089 0.000 0.628 59 A CB -0.543 18.379 19.000 -0.131 0.000 0.814 59 A HN 0.326 nan 8.150 nan 0.000 0.444 60 L N -0.175 121.001 121.223 -0.079 0.000 2.027 60 L HA -0.069 4.272 4.340 0.001 0.000 0.206 60 L C 2.368 179.220 176.870 -0.030 0.000 1.074 60 L CA 1.775 56.591 54.840 -0.040 0.000 0.745 60 L CB -0.551 41.486 42.059 -0.037 0.000 0.898 60 L HN 0.136 nan 8.230 nan 0.000 0.433 61 V N 0.633 120.515 119.914 -0.052 0.000 2.287 61 V HA -0.342 3.779 4.120 0.001 0.000 0.248 61 V C 2.417 178.503 176.094 -0.013 0.000 1.053 61 V CA 2.021 64.297 62.300 -0.041 0.000 1.027 61 V CB -1.041 30.745 31.823 -0.060 0.000 0.646 61 V HN 0.526 nan 8.190 nan 0.000 0.447 62 N N 0.781 119.472 118.700 -0.014 0.000 2.061 62 N HA -0.181 4.560 4.740 0.001 0.000 0.193 62 N C 1.861 177.385 175.510 0.022 0.000 1.030 62 N CA 1.911 54.961 53.050 -0.000 0.000 0.856 62 N CB -0.777 37.706 38.487 -0.007 0.000 1.023 62 N HN 0.510 nan 8.380 nan 0.000 0.424 63 A N 0.856 123.699 122.820 0.038 0.000 1.902 63 A HA -0.078 4.243 4.320 0.001 0.000 0.217 63 A C 2.347 179.983 177.584 0.086 0.000 1.181 63 A CA 1.043 53.124 52.037 0.074 0.000 0.623 63 A CB -0.738 18.332 19.000 0.116 0.000 0.818 63 A HN 0.239 nan 8.150 nan 0.000 0.443 64 I N -0.584 120.031 120.570 0.075 0.000 2.142 64 I HA -0.226 3.945 4.170 0.001 0.000 0.240 64 I C 2.344 178.499 176.117 0.063 0.000 1.078 64 I CA 1.377 62.725 61.300 0.079 0.000 1.343 64 I CB -0.353 37.680 38.000 0.055 0.000 1.046 64 I HN 0.155 nan 8.210 nan 0.000 0.405 65 V N 0.384 120.322 119.914 0.039 0.000 2.427 65 V HA -0.194 3.927 4.120 0.001 0.000 0.248 65 V C 2.450 178.564 176.094 0.034 0.000 1.051 65 V CA 1.582 63.900 62.300 0.031 0.000 1.048 65 V CB -0.603 31.229 31.823 0.014 0.000 0.666 65 V HN 0.388 nan 8.190 nan 0.000 0.456 66 E N 0.589 120.811 120.200 0.037 0.000 2.072 66 E HA -0.140 4.211 4.350 0.001 0.000 0.190 66 E C 2.480 179.107 176.600 0.046 0.000 0.982 66 E CA 1.871 58.292 56.400 0.036 0.000 0.803 66 E CB -0.615 29.105 29.700 0.033 0.000 0.755 66 E HN 0.789 nan 8.360 nan 0.000 0.453 67 T N -2.398 112.193 114.554 0.061 0.000 2.951 67 T HA 0.058 4.409 4.350 0.001 0.000 0.268 67 T C 1.684 176.427 174.700 0.072 0.000 1.073 67 T CA 1.270 63.412 62.100 0.071 0.000 1.134 67 T CB -0.150 68.774 68.868 0.093 0.000 0.884 67 T HN 0.286 nan 8.240 nan 0.000 0.479 68 G N 0.555 109.398 108.800 0.072 0.000 2.162 68 G HA2 -0.228 3.733 3.960 0.001 0.000 0.260 68 G HA3 -0.228 3.733 3.960 0.001 0.000 0.260 68 G C 0.089 175.052 174.900 0.104 0.000 0.976 68 G CA 0.090 45.234 45.100 0.075 0.000 0.655 68 G HN 0.783 nan 8.290 nan 0.000 0.533 69 V N 2.924 122.914 119.914 0.125 0.000 2.385 69 V HA 0.464 4.585 4.120 0.001 0.000 0.269 69 V C 0.893 177.101 176.094 0.189 0.000 1.043 69 V CA -0.958 61.444 62.300 0.171 0.000 0.906 69 V CB 1.115 33.046 31.823 0.180 0.000 0.995 69 V HN 0.319 nan 8.190 nan 0.000 0.467 70 R N 3.307 123.940 120.500 0.222 0.000 2.560 70 R HA 0.453 4.794 4.340 0.001 0.000 0.270 70 R C -0.553 175.895 176.300 0.247 0.000 1.074 70 R CA -0.475 55.738 56.100 0.188 0.000 1.140 70 R CB 1.381 31.761 30.300 0.133 0.000 1.073 70 R HN 0.446 nan 8.270 nan 0.000 0.527 71 V N 4.463 124.476 119.914 0.166 0.000 2.225 71 V HA 0.145 4.266 4.120 0.001 0.000 0.264 71 V C -1.454 174.710 176.094 0.116 0.000 1.067 71 V CA -0.968 61.443 62.300 0.185 0.000 0.903 71 V CB 1.157 33.044 31.823 0.106 0.000 1.136 71 V HN 0.659 nan 8.190 nan 0.000 0.456 72 P HA 0.076 nan 4.420 nan 0.000 0.245 72 P C 0.415 177.720 177.300 0.009 0.000 1.206 72 P CA 0.621 63.697 63.100 -0.040 0.000 0.781 72 P CB 0.662 32.217 31.700 -0.243 0.000 0.994 76 L N 6.157 127.417 121.223 0.062 0.000 2.268 76 L HA 0.582 4.923 4.340 0.001 0.000 0.289 76 L C 1.042 177.962 176.870 0.083 0.000 1.064 76 L CA 1.111 55.977 54.840 0.042 0.000 0.824 76 L CB 1.067 43.141 42.059 0.025 0.000 1.202 76 L HN 0.739 nan 8.230 nan 0.000 0.433 77 S N 2.354 118.110 115.700 0.094 0.000 2.603 77 S HA 0.247 4.718 4.470 0.001 0.000 0.232 77 S C 1.606 176.274 174.600 0.113 0.000 1.016 77 S CA 0.085 58.365 58.200 0.133 0.000 0.976 77 S CB 0.264 63.547 63.200 0.138 0.000 0.921 77 S HN 0.673 nan 8.310 nan 0.000 0.516 78 A N 1.819 124.662 122.820 0.038 0.000 2.084 78 A HA -0.170 4.151 4.320 0.001 0.000 0.221 78 A C 1.678 179.298 177.584 0.060 0.000 1.161 78 A CA 1.724 53.771 52.037 0.016 0.000 0.653 78 A CB -1.089 17.860 19.000 -0.085 0.000 0.802 78 A HN 0.745 nan 8.150 nan 0.000 0.457 79 H N -1.099 118.087 119.070 0.194 0.000 2.559 79 H HA 0.066 4.623 4.556 0.002 0.000 0.273 79 H C 2.094 177.446 175.328 0.041 0.000 1.000 79 H CA 0.599 56.746 56.048 0.166 0.000 1.195 79 H CB 0.020 29.904 29.762 0.204 0.000 1.368 79 H HN 0.458 nan 8.280 nan 0.000 0.592 80 R N 0.200 120.779 120.500 0.132 0.000 2.159 80 R HA -0.135 4.206 4.340 0.001 0.000 0.237 80 R C 2.082 178.371 176.300 -0.019 0.000 1.131 80 R CA 1.353 57.485 56.100 0.053 0.000 0.982 80 R CB 0.027 30.362 30.300 0.059 0.000 0.868 80 R HN 0.319 nan 8.270 nan 0.000 0.453 81 R N -0.464 119.982 120.500 -0.090 0.000 2.225 81 R HA 0.066 4.407 4.340 0.001 0.000 0.194 81 R C -0.263 175.704 176.300 -0.555 0.000 0.957 81 R CA 0.291 56.180 56.100 -0.352 0.000 1.042 81 R CB 0.609 30.602 30.300 -0.512 0.000 1.004 81 R HN -0.013 nan 8.270 nan 0.000 0.509 82 F N 3.240 123.208 119.950 0.029 0.000 2.389 82 F HA 0.452 4.979 4.527 0.001 0.000 0.327 82 F C -2.211 173.651 175.800 0.103 0.000 1.204 82 F CA -2.846 55.187 58.000 0.056 0.000 1.209 82 F CB 1.232 40.255 39.000 0.039 0.000 1.460 82 F HN -0.113 nan 8.300 nan 0.000 0.537 83 P HA 0.089 nan 4.420 nan 0.000 0.271 83 P C 0.957 178.266 177.300 0.014 0.000 1.216 83 P CA -0.055 63.017 63.100 -0.046 0.000 0.771 83 P CB 1.561 33.231 31.700 -0.050 0.000 0.864 84 L N 2.150 123.302 121.223 -0.118 0.000 2.265 84 L HA -0.074 4.267 4.340 0.001 0.000 0.215 84 L C 2.192 179.124 176.870 0.103 0.000 1.117 84 L CA 1.842 56.648 54.840 -0.056 0.000 0.782 84 L CB -0.834 41.064 42.059 -0.269 0.000 0.914 84 L HN 0.549 nan 8.230 nan 0.000 0.441 85 G N -1.236 107.738 108.800 0.291 0.000 3.284 85 G HA2 -0.027 3.934 3.960 0.001 0.000 0.236 85 G HA3 -0.027 3.934 3.960 0.001 0.000 0.236 85 G C 0.552 175.592 174.900 0.234 0.000 1.158 85 G CA -0.129 45.179 45.100 0.347 0.000 0.774 85 G HN 0.169 nan 8.290 nan 0.000 0.545 86 S N 0.221 116.035 115.700 0.191 0.000 2.549 86 S HA 0.016 4.487 4.470 0.001 0.000 0.286 86 S C 1.504 176.159 174.600 0.091 0.000 1.314 86 S CA -0.252 58.028 58.200 0.135 0.000 1.062 86 S CB 0.897 64.168 63.200 0.117 0.000 0.865 86 S HN 0.418 nan 8.310 nan 0.000 0.498 87 E N 2.605 122.846 120.200 0.067 0.000 2.204 87 E HA -0.181 4.170 4.350 0.001 0.000 0.195 87 E C 0.076 176.703 176.600 0.044 0.000 0.990 87 E CA 0.652 57.080 56.400 0.046 0.000 0.821 87 E CB -0.069 29.649 29.700 0.030 0.000 0.750 87 E HN 0.736 nan 8.360 nan 0.000 0.477 88 D N 1.185 121.615 120.400 0.050 0.000 2.382 88 D HA -0.048 4.593 4.640 0.001 0.000 0.259 88 D C 0.204 176.538 176.300 0.056 0.000 1.224 88 D CA -0.013 54.017 54.000 0.049 0.000 0.894 88 D CB 0.846 41.678 40.800 0.053 0.000 1.127 88 D HN -0.078 nan 8.370 nan 0.000 0.487 89 D N 2.929 123.356 120.400 0.045 0.000 2.178 89 D HA -0.122 4.519 4.640 0.001 0.000 0.201 89 D C 1.716 178.044 176.300 0.047 0.000 0.980 89 D CA 1.232 55.256 54.000 0.041 0.000 0.842 89 D CB 0.059 40.877 40.800 0.030 0.000 0.948 89 D HN 0.528 nan 8.370 nan 0.000 0.472 90 A N 0.165 123.017 122.820 0.052 0.000 1.897 90 A HA -0.076 4.245 4.320 0.001 0.000 0.215 90 A C 2.416 180.053 177.584 0.090 0.000 1.181 90 A CA 0.887 52.960 52.037 0.059 0.000 0.620 90 A CB -0.538 18.496 19.000 0.056 0.000 0.821 90 A HN 0.137 nan 8.150 nan 0.000 0.443 91 V N -0.142 119.839 119.914 0.112 0.000 2.358 91 V HA -0.224 3.897 4.120 0.001 0.000 0.246 91 V C 2.584 178.781 176.094 0.172 0.000 1.047 91 V CA 2.198 64.605 62.300 0.177 0.000 1.035 91 V CB -0.816 31.096 31.823 0.148 0.000 0.658 91 V HN 0.605 nan 8.190 nan 0.000 0.452 92 R N 0.231 120.800 120.500 0.115 0.000 2.091 92 R HA -0.183 4.157 4.340 0.001 0.000 0.238 92 R C 2.300 178.642 176.300 0.070 0.000 1.136 92 R CA 1.759 57.913 56.100 0.091 0.000 0.959 92 R CB -0.516 29.822 30.300 0.064 0.000 0.856 92 R HN 0.514 nan 8.270 nan 0.000 0.437 93 A N 0.241 123.093 122.820 0.054 0.000 1.930 93 A HA -0.198 4.123 4.320 0.001 0.000 0.217 93 A C 2.012 179.603 177.584 0.012 0.000 1.175 93 A CA 1.348 53.402 52.037 0.028 0.000 0.627 93 A CB -0.411 18.601 19.000 0.020 0.000 0.815 93 A HN 0.460 nan 8.150 nan 0.000 0.443 94 Q N -0.727 119.085 119.800 0.020 0.000 2.084 94 Q HA -0.128 4.213 4.340 0.001 0.000 0.202 94 Q C 2.213 178.151 176.000 -0.103 0.000 0.978 94 Q CA 1.274 57.024 55.803 -0.088 0.000 0.844 94 Q CB -0.470 28.227 28.738 -0.069 0.000 0.898 94 Q HN 0.691 nan 8.270 nan 0.000 0.426 95 G N 0.730 109.589 108.800 0.099 0.000 2.440 95 G HA2 -0.234 3.727 3.960 0.001 0.000 0.218 95 G HA3 -0.234 3.727 3.960 0.001 0.000 0.218 95 G C 1.359 176.405 174.900 0.244 0.000 1.154 95 G CA 0.574 45.837 45.100 0.272 0.000 0.767 95 G HN 0.184 nan 8.290 nan 0.000 0.552 96 L N -0.214 121.066 121.223 0.094 0.000 2.156 96 L HA 0.062 4.403 4.340 0.001 0.000 0.208 96 L C 2.733 179.618 176.870 0.026 0.000 1.095 96 L CA 1.075 55.946 54.840 0.051 0.000 0.770 96 L CB -0.139 41.925 42.059 0.007 0.000 0.914 96 L HN 0.212 nan 8.230 nan 0.000 0.439 97 E N 0.640 120.831 120.200 -0.014 0.000 2.077 97 E HA -0.112 4.239 4.350 0.001 0.000 0.193 97 E C 1.047 177.610 176.600 -0.062 0.000 0.989 97 E CA 0.778 57.150 56.400 -0.047 0.000 0.800 97 E CB -0.072 29.581 29.700 -0.079 0.000 0.746 97 E HN 0.277 nan 8.360 nan 0.000 0.452 101 K N 0.947 121.341 120.400 -0.009 0.000 2.148 101 K HA 0.098 4.419 4.320 0.001 0.000 0.204 101 K C 1.832 178.444 176.600 0.019 0.000 1.050 101 K CA 1.384 57.671 56.287 -0.000 0.000 0.942 101 K CB 0.056 32.537 32.500 -0.032 0.000 0.724 101 K HN 0.280 nan 8.250 nan 0.000 0.446 102 A N 1.305 124.120 122.820 -0.009 0.000 1.898 102 A HA -0.113 4.208 4.320 0.001 0.000 0.216 102 A C 2.074 179.693 177.584 0.057 0.000 1.181 102 A CA 1.145 53.177 52.037 -0.007 0.000 0.620 102 A CB -0.443 18.543 19.000 -0.024 0.000 0.819 102 A HN 0.149 nan 8.150 nan 0.000 0.442 103 I N -0.642 119.949 120.570 0.034 0.000 2.252 103 I HA -0.277 3.894 4.170 0.001 0.000 0.245 103 I C 2.811 178.938 176.117 0.017 0.000 1.102 103 I CA 1.702 63.011 61.300 0.015 0.000 1.385 103 I CB -0.300 37.690 38.000 -0.015 0.000 1.064 103 I HN 0.544 nan 8.210 nan 0.000 0.414 104 Q N 0.835 120.651 119.800 0.026 0.000 2.084 104 Q HA -0.270 4.071 4.340 0.001 0.000 0.202 104 Q C 2.312 178.340 176.000 0.046 0.000 0.978 104 Q CA 1.887 57.702 55.803 0.020 0.000 0.844 104 Q CB -0.227 28.523 28.738 0.020 0.000 0.898 104 Q HN 0.471 nan 8.270 nan 0.000 0.426 105 F N 0.678 120.593 119.950 -0.058 0.000 2.126 105 F HA -0.189 4.339 4.527 0.001 0.000 0.299 105 F C 2.089 177.851 175.800 -0.064 0.000 1.096 105 F CA 1.555 59.514 58.000 -0.067 0.000 1.255 105 F CB -0.333 38.599 39.000 -0.113 0.000 0.997 105 F HN 0.195 nan 8.300 nan 0.000 0.479 106 A N -0.123 122.802 122.820 0.176 0.000 1.902 106 A HA -0.238 4.083 4.320 0.001 0.000 0.217 106 A C 2.102 179.667 177.584 -0.032 0.000 1.181 106 A CA 1.816 53.900 52.037 0.078 0.000 0.623 106 A CB -0.885 18.158 19.000 0.072 0.000 0.818 106 A HN 0.587 nan 8.150 nan 0.000 0.443 107 Q N -0.448 119.322 119.800 -0.050 0.000 2.061 107 Q HA -0.208 4.133 4.340 0.001 0.000 0.204 107 Q C 1.611 177.551 176.000 -0.101 0.000 0.984 107 Q CA 1.641 57.397 55.803 -0.078 0.000 0.846 107 Q CB -0.242 28.451 28.738 -0.076 0.000 0.902 107 Q HN 0.599 nan 8.270 nan 0.000 0.421 108 D N -0.365 119.952 120.400 -0.139 0.000 2.097 108 D HA -0.109 4.532 4.640 0.001 0.000 0.195 108 D C 1.609 177.780 176.300 -0.215 0.000 0.989 108 D CA 1.078 54.969 54.000 -0.181 0.000 0.827 108 D CB 0.093 40.751 40.800 -0.237 0.000 0.966 108 D HN 0.064 nan 8.370 nan 0.000 0.456 109 V N -0.604 119.134 119.914 -0.293 0.000 3.647 109 V HA 0.235 4.356 4.120 0.001 0.000 0.279 109 V C 1.391 177.408 176.094 -0.128 0.000 1.314 109 V CA 0.617 62.759 62.300 -0.264 0.000 1.125 109 V CB 0.200 31.746 31.823 -0.461 0.000 0.907 109 V HN 0.372 nan 8.190 nan 0.000 0.434 110 G N 1.248 109.991 108.800 -0.095 0.000 2.176 110 G HA2 -0.263 3.698 3.960 0.001 0.000 0.252 110 G HA3 -0.263 3.698 3.960 0.001 0.000 0.252 110 G C 0.092 174.978 174.900 -0.023 0.000 1.024 110 G CA 0.121 45.191 45.100 -0.051 0.000 0.755 110 G HN 0.504 nan 8.290 nan 0.000 0.507 111 I N 0.315 120.881 120.570 -0.007 0.000 2.556 111 I HA 0.137 4.308 4.170 0.001 0.000 0.284 111 I C 1.875 178.005 176.117 0.021 0.000 1.114 111 I CA -0.804 60.514 61.300 0.031 0.000 1.418 111 I CB 0.705 38.756 38.000 0.086 0.000 1.394 111 I HN 0.042 nan 8.210 nan 0.000 0.552 112 R N 4.775 125.284 120.500 0.015 0.000 2.075 112 R HA 0.159 4.500 4.340 0.001 0.000 0.226 112 R C -0.030 176.300 176.300 0.050 0.000 1.114 112 R CA 0.827 56.938 56.100 0.020 0.000 0.972 112 R CB -0.380 29.911 30.300 -0.015 0.000 0.869 112 R HN 0.410 nan 8.270 nan 0.000 0.437 113 V N 2.106 122.052 119.914 0.054 0.000 2.577 113 V HA 0.384 4.505 4.120 0.001 0.000 0.303 113 V C -0.226 175.937 176.094 0.115 0.000 1.042 113 V CA -0.766 61.585 62.300 0.086 0.000 0.872 113 V CB 2.530 34.387 31.823 0.056 0.000 0.998 113 V HN 0.013 nan 8.190 nan 0.000 0.423 114 I N 4.157 124.792 120.570 0.109 0.000 2.304 114 I HA 0.365 4.536 4.170 0.001 0.000 0.291 114 I C 0.251 176.422 176.117 0.090 0.000 1.018 114 I CA -0.092 61.264 61.300 0.094 0.000 1.260 114 I CB 1.272 39.310 38.000 0.063 0.000 1.390 114 I HN 0.662 nan 8.210 nan 0.000 0.475 115 Q N 7.168 127.019 119.800 0.086 0.000 2.267 115 Q HA 0.380 4.721 4.340 0.001 0.000 0.255 115 Q C -1.015 174.935 176.000 -0.084 0.000 0.923 115 Q CA -0.630 55.179 55.803 0.010 0.000 0.925 115 Q CB 1.154 29.814 28.738 -0.130 0.000 1.195 115 Q HN 0.652 nan 8.270 nan 0.000 0.417 116 L N 4.023 125.130 121.223 -0.193 0.000 2.422 116 L HA 0.400 4.741 4.340 0.001 0.000 0.256 116 L C 0.206 176.896 176.870 -0.300 0.000 1.202 116 L CA -0.664 53.879 54.840 -0.495 0.000 1.119 116 L CB 0.210 41.621 42.059 -1.080 0.000 1.383 116 L HN 0.617 nan 8.230 nan 0.000 0.411 117 A N 1.373 124.143 122.820 -0.083 0.000 2.520 117 A HA 0.465 4.786 4.320 0.001 0.000 0.245 117 A C 1.398 179.075 177.584 0.155 0.000 1.072 117 A CA 0.712 52.765 52.037 0.027 0.000 0.761 117 A CB 0.175 19.202 19.000 0.046 0.000 1.004 117 A HN 0.992 nan 8.150 nan 0.000 0.499 118 G N 0.735 109.618 108.800 0.139 0.000 2.205 118 G HA2 -0.319 3.642 3.960 0.001 0.000 0.261 118 G HA3 -0.319 3.642 3.960 0.001 0.000 0.261 118 G C 0.770 175.847 174.900 0.294 0.000 0.980 118 G CA 0.921 46.123 45.100 0.170 0.000 0.632 118 G HN 0.749 nan 8.290 nan 0.000 0.533 119 Y N 2.207 122.579 120.300 0.120 0.000 2.293 119 Y HA -0.064 4.487 4.550 0.002 0.000 0.291 119 Y C 2.719 178.707 175.900 0.145 0.000 1.137 119 Y CA 1.466 59.682 58.100 0.193 0.000 1.202 119 Y CB -0.302 38.336 38.460 0.297 0.000 0.990 119 Y HN 0.571 nan 8.280 nan 0.000 0.537 120 D N -0.730 119.827 120.400 0.263 0.000 2.084 120 D HA -0.151 4.490 4.640 0.001 0.000 0.194 120 D C 2.166 178.526 176.300 0.099 0.000 0.990 120 D CA 1.635 55.727 54.000 0.153 0.000 0.826 120 D CB -0.990 39.863 40.800 0.088 0.000 0.971 120 D HN 0.212 nan 8.370 nan 0.000 0.453 121 V N 0.258 120.204 119.914 0.053 0.000 2.343 121 V HA -0.263 3.858 4.120 0.001 0.000 0.247 121 V C 2.472 178.574 176.094 0.012 0.000 1.051 121 V CA 1.733 64.034 62.300 0.002 0.000 1.036 121 V CB -0.982 30.804 31.823 -0.062 0.000 0.654 121 V HN 0.165 nan 8.190 nan 0.000 0.451 122 Y N -0.141 120.116 120.300 -0.073 0.000 2.097 122 Y HA -0.358 4.192 4.550 0.001 0.000 0.282 122 Y C 2.460 178.211 175.900 -0.249 0.000 1.152 122 Y CA 2.311 60.324 58.100 -0.145 0.000 1.136 122 Y CB -0.549 37.813 38.460 -0.162 0.000 0.975 122 Y HN 0.340 nan 8.280 nan 0.000 0.498 123 Y N 1.085 121.182 120.300 -0.339 0.000 2.200 123 Y HA -0.280 4.271 4.550 0.001 0.000 0.290 123 Y C 2.840 178.561 175.900 -0.299 0.000 1.137 123 Y CA 2.208 60.009 58.100 -0.497 0.000 1.163 123 Y CB -0.740 37.419 38.460 -0.503 0.000 0.988 123 Y HN 0.390 nan 8.280 nan 0.000 0.518 124 Q N 0.347 120.093 119.800 -0.091 0.000 2.077 124 Q HA -0.265 4.076 4.340 0.001 0.000 0.206 124 Q C 1.644 177.520 176.000 -0.205 0.000 0.989 124 Q CA 2.407 58.153 55.803 -0.096 0.000 0.853 124 Q CB -0.257 28.475 28.738 -0.010 0.000 0.907 124 Q HN 0.656 nan 8.270 nan 0.000 0.418 125 E N 0.222 120.284 120.200 -0.229 0.000 2.318 125 E HA 0.138 4.489 4.350 0.001 0.000 0.193 125 E C 0.304 176.716 176.600 -0.313 0.000 0.998 125 E CA 0.101 56.368 56.400 -0.222 0.000 0.859 125 E CB 0.162 29.765 29.700 -0.161 0.000 0.812 125 E HN 0.422 nan 8.360 nan 0.000 0.492 126 A N 2.912 125.442 122.820 -0.484 0.000 2.531 126 A HA 0.027 4.348 4.320 0.001 0.000 0.236 126 A C 0.353 177.711 177.584 -0.376 0.000 1.062 126 A CA -0.350 51.368 52.037 -0.531 0.000 0.760 126 A CB -0.079 18.473 19.000 -0.747 0.000 0.995 126 A HN 0.267 nan 8.150 nan 0.000 0.501 127 N N 2.058 120.593 118.700 -0.275 0.000 2.294 127 N HA 0.034 4.775 4.740 0.001 0.000 0.248 127 N C 0.497 175.894 175.510 -0.188 0.000 1.300 127 N CA 0.000 52.934 53.050 -0.194 0.000 0.925 127 N CB 0.154 38.561 38.487 -0.133 0.000 1.188 127 N HN 0.527 nan 8.380 nan 0.000 0.512 128 N N -0.261 118.363 118.700 -0.127 0.000 2.142 128 N HA -0.106 4.635 4.740 0.001 0.000 0.186 128 N C 1.012 176.486 175.510 -0.060 0.000 1.023 128 N CA 0.918 53.911 53.050 -0.095 0.000 0.852 128 N CB -0.270 38.180 38.487 -0.061 0.000 0.998 128 N HN 0.585 nan 8.380 nan 0.000 0.424 129 E N 0.294 120.466 120.200 -0.047 0.000 2.106 129 E HA -0.049 4.302 4.350 0.001 0.000 0.192 129 E C 1.671 178.269 176.600 -0.003 0.000 0.984 129 E CA 0.895 57.285 56.400 -0.017 0.000 0.806 129 E CB -0.338 29.354 29.700 -0.014 0.000 0.750 129 E HN 0.364 nan 8.360 nan 0.000 0.458 130 T N 0.897 115.426 114.554 -0.041 0.000 2.812 130 T HA -0.056 4.295 4.350 0.001 0.000 0.264 130 T C 1.937 176.652 174.700 0.026 0.000 1.042 130 T CA 0.730 62.816 62.100 -0.022 0.000 1.140 130 T CB -0.039 68.748 68.868 -0.134 0.000 0.870 130 T HN 0.121 nan 8.240 nan 0.000 0.445 131 R N 0.727 121.176 120.500 -0.084 0.000 2.091 131 R HA -0.068 4.272 4.340 0.001 0.000 0.238 131 R C 2.704 179.137 176.300 0.221 0.000 1.136 131 R CA 1.383 57.472 56.100 -0.017 0.000 0.959 131 R CB -0.247 29.904 30.300 -0.249 0.000 0.856 131 R HN 0.302 nan 8.270 nan 0.000 0.437 132 R N 1.086 121.658 120.500 0.119 0.000 2.073 132 R HA -0.118 4.223 4.340 0.001 0.000 0.234 132 R C 2.154 178.530 176.300 0.128 0.000 1.134 132 R CA 1.491 57.662 56.100 0.119 0.000 0.952 132 R CB -0.051 30.287 30.300 0.062 0.000 0.850 132 R HN 0.151 nan 8.270 nan 0.000 0.433 133 R N -0.524 120.050 120.500 0.123 0.000 2.096 133 R HA -0.146 4.195 4.340 0.001 0.000 0.235 133 R C 2.237 178.622 176.300 0.141 0.000 1.127 133 R CA 1.607 57.773 56.100 0.109 0.000 0.968 133 R CB -0.494 29.866 30.300 0.100 0.000 0.861 133 R HN 0.272 nan 8.270 nan 0.000 0.440 134 F N 1.921 121.923 119.950 0.087 0.000 2.134 134 F HA -0.161 4.367 4.527 0.001 0.000 0.299 134 F C 2.259 178.095 175.800 0.061 0.000 1.097 134 F CA 1.413 59.473 58.000 0.100 0.000 1.264 134 F CB 0.021 39.167 39.000 0.242 0.000 1.001 134 F HN -0.195 nan 8.300 nan 0.000 0.479 135 R N 0.296 120.928 120.500 0.219 0.000 2.091 135 R HA -0.165 4.176 4.340 0.001 0.000 0.238 135 R C 1.815 178.056 176.300 -0.097 0.000 1.136 135 R CA 1.715 57.843 56.100 0.047 0.000 0.959 135 R CB -0.605 29.782 30.300 0.145 0.000 0.856 135 R HN 0.345 nan 8.270 nan 0.000 0.437 136 D N -0.448 119.921 120.400 -0.051 0.000 2.097 136 D HA -0.087 4.553 4.640 0.001 0.000 0.197 136 D C 1.912 178.138 176.300 -0.124 0.000 0.984 136 D CA 1.497 55.456 54.000 -0.069 0.000 0.826 136 D CB -0.627 40.158 40.800 -0.025 0.000 0.973 136 D HN 0.350 nan 8.370 nan 0.000 0.460 137 G N 0.951 109.654 108.800 -0.161 0.000 2.418 137 G HA2 -0.227 3.734 3.960 0.001 0.000 0.217 137 G HA3 -0.227 3.734 3.960 0.001 0.000 0.217 137 G C 1.603 176.333 174.900 -0.283 0.000 1.158 137 G CA 0.621 45.601 45.100 -0.200 0.000 0.771 137 G HN 0.240 nan 8.290 nan 0.000 0.545 138 L N 0.672 121.623 121.223 -0.453 0.000 2.093 138 L HA 0.112 4.453 4.340 0.001 0.000 0.208 138 L C 2.640 179.315 176.870 -0.324 0.000 1.085 138 L CA 2.389 56.954 54.840 -0.458 0.000 0.755 138 L CB -0.447 41.206 42.059 -0.677 0.000 0.904 138 L HN 0.271 nan 8.230 nan 0.000 0.435 139 K N -0.451 119.794 120.400 -0.257 0.000 2.057 139 K HA -0.256 4.064 4.320 0.001 0.000 0.206 139 K C 2.142 178.659 176.600 -0.139 0.000 1.050 139 K CA 1.707 57.881 56.287 -0.189 0.000 0.935 139 K CB -0.187 32.235 32.500 -0.131 0.000 0.715 139 K HN 0.518 nan 8.250 nan 0.000 0.439 140 E N -0.011 120.115 120.200 -0.122 0.000 2.110 140 E HA -0.158 4.193 4.350 0.001 0.000 0.193 140 E C 1.675 178.223 176.600 -0.085 0.000 0.988 140 E CA 1.526 57.873 56.400 -0.088 0.000 0.804 140 E CB 0.048 29.702 29.700 -0.075 0.000 0.745 140 E HN 0.237 nan 8.360 nan 0.000 0.458 141 S N -0.190 115.443 115.700 -0.112 0.000 2.368 141 S HA -0.124 4.347 4.470 0.001 0.000 0.225 141 S C 1.978 176.537 174.600 -0.068 0.000 1.030 141 S CA 1.125 59.276 58.200 -0.083 0.000 0.999 141 S CB -0.096 63.048 63.200 -0.092 0.000 0.844 141 S HN 0.168 nan 8.310 nan 0.000 0.459 142 V N 1.748 121.598 119.914 -0.108 0.000 2.515 142 V HA -0.107 4.014 4.120 0.001 0.000 0.250 142 V C 1.222 177.308 176.094 -0.014 0.000 1.058 142 V CA 1.209 63.471 62.300 -0.064 0.000 1.064 142 V CB -0.602 31.121 31.823 -0.167 0.000 0.675 142 V HN 0.477 nan 8.190 nan 0.000 0.461 146 S N 0.945 116.547 115.700 -0.164 0.000 2.382 146 S HA -0.141 4.330 4.470 0.001 0.000 0.228 146 S C 1.907 176.387 174.600 -0.200 0.000 1.027 146 S CA 1.425 59.533 58.200 -0.154 0.000 0.991 146 S CB -0.383 62.897 63.200 0.132 0.000 0.823 146 S HN 0.560 nan 8.310 nan 0.000 0.469 147 R N 1.367 121.785 120.500 -0.137 0.000 2.081 147 R HA 0.018 4.359 4.340 0.001 0.000 0.235 147 R C 2.461 178.658 176.300 -0.171 0.000 1.131 147 R CA 1.367 57.399 56.100 -0.114 0.000 0.960 147 R CB -0.469 29.786 30.300 -0.075 0.000 0.856 147 R HN 0.442 nan 8.270 nan 0.000 0.436 148 A N 0.528 123.209 122.820 -0.233 0.000 2.123 148 A HA -0.077 4.244 4.320 0.001 0.000 0.214 148 A C 0.518 177.858 177.584 -0.406 0.000 1.152 148 A CA 0.219 52.105 52.037 -0.252 0.000 0.728 148 A CB 0.051 18.929 19.000 -0.204 0.000 0.814 148 A HN 0.384 nan 8.150 nan 0.000 0.464 149 Q N -1.163 118.207 119.800 -0.717 0.000 2.463 149 Q HA -0.133 4.208 4.340 0.001 0.000 0.299 149 Q C -0.870 174.314 176.000 -1.360 0.000 1.353 149 Q CA 0.499 55.437 55.803 -1.442 0.000 0.828 149 Q CB -1.990 26.316 28.738 -0.721 0.000 1.157 149 Q HN 0.359 nan 8.270 nan 0.000 0.436 150 V N 0.507 119.875 119.914 -0.909 0.000 2.513 150 V HA 0.362 4.483 4.120 0.001 0.000 0.299 150 V C 0.600 176.643 176.094 -0.085 0.000 1.035 150 V CA -0.482 61.606 62.300 -0.355 0.000 0.889 150 V CB 2.210 33.925 31.823 -0.180 0.000 0.988 150 V HN 0.205 nan 8.190 nan 0.000 0.440 151 T N 6.521 121.193 114.554 0.197 0.000 2.780 151 T HA 0.550 4.901 4.350 0.001 0.000 0.294 151 T C -0.176 174.651 174.700 0.212 0.000 0.949 151 T CA -0.079 62.239 62.100 0.363 0.000 1.074 151 T CB 0.278 69.339 68.868 0.322 0.000 0.910 151 T HN 0.330 nan 8.240 nan 0.000 0.501 152 L N 2.442 123.815 121.223 0.250 0.000 2.334 152 L HA 0.866 5.207 4.340 0.001 0.000 0.275 152 L C 0.329 177.297 176.870 0.164 0.000 1.036 152 L CA -0.877 54.090 54.840 0.212 0.000 0.807 152 L CB 1.384 43.606 42.059 0.271 0.000 1.231 152 L HN 0.740 nan 8.230 nan 0.000 0.438 176 N N 2.649 121.370 118.700 0.035 0.000 2.998 176 N HA -0.248 4.493 4.740 0.001 0.000 0.310 176 N C -0.458 175.083 175.510 0.051 0.000 1.111 176 N CA 0.545 53.622 53.050 0.045 0.000 0.815 176 N CB -0.373 38.133 38.487 0.031 0.000 0.986 176 N HN 0.399 nan 8.380 nan 0.000 0.616 177 N N 2.651 121.400 118.700 0.082 0.000 2.310 177 N HA 0.305 5.046 4.740 0.001 0.000 0.292 177 N C -2.091 173.448 175.510 0.048 0.000 1.049 177 N CA -1.917 51.184 53.050 0.086 0.000 0.849 177 N CB 1.921 40.488 38.487 0.134 0.000 1.532 177 N HN 0.232 nan 8.380 nan 0.000 0.479 178 P HA 0.007 nan 4.420 nan 0.000 0.226 178 P C 0.317 177.361 177.300 -0.426 0.000 1.153 178 P CA 0.883 63.778 63.100 -0.340 0.000 0.777 178 P CB 0.025 31.374 31.700 -0.586 0.000 0.794 179 W N -1.448 119.914 121.300 0.103 0.000 3.330 179 W HA 0.310 4.970 4.660 0.001 0.000 0.348 179 W C 0.126 176.759 176.519 0.190 0.000 1.205 179 W CA -0.698 56.710 57.345 0.106 0.000 1.841 179 W CB -0.013 29.491 29.460 0.075 0.000 1.084 179 W HN -0.203 nan 8.180 nan 0.000 0.665 180 F N 2.644 122.672 119.950 0.130 0.000 2.500 180 F HA 0.421 4.950 4.527 0.002 0.000 0.349 180 F C -0.248 175.571 175.800 0.032 0.000 1.127 180 F CA -0.935 57.111 58.000 0.076 0.000 0.998 180 F CB 0.453 39.479 39.000 0.044 0.000 1.237 180 F HN -0.246 nan 8.300 nan 0.000 0.439 181 Q N 4.490 124.091 119.800 -0.332 0.000 2.892 181 Q HA 0.584 4.925 4.340 0.001 0.000 0.307 181 Q C -1.360 174.448 176.000 -0.321 0.000 1.039 181 Q CA -1.013 54.647 55.803 -0.238 0.000 0.792 181 Q CB 2.741 31.448 28.738 -0.053 0.000 1.504 181 Q HN 0.636 nan 8.270 nan 0.000 0.487 182 L N 0.826 121.958 121.223 -0.153 0.000 2.334 182 L HA 0.420 4.761 4.340 0.001 0.000 0.276 182 L C -1.094 175.758 176.870 -0.031 0.000 1.014 182 L CA -0.813 53.957 54.840 -0.116 0.000 0.815 182 L CB 1.089 43.102 42.059 -0.078 0.000 1.268 182 L HN 0.485 nan 8.230 nan 0.000 0.428 183 Y N 4.910 125.121 120.300 -0.149 0.000 2.705 183 Y HA 0.396 4.947 4.550 0.001 0.000 0.355 183 Y C -2.456 173.365 175.900 -0.131 0.000 1.039 183 Y CA -3.306 54.699 58.100 -0.158 0.000 1.233 183 Y CB 0.629 38.986 38.460 -0.172 0.000 1.103 183 Y HN 0.303 nan 8.280 nan 0.000 0.624 184 P HA 0.077 nan 4.420 nan 0.000 0.271 184 P C -0.509 176.867 177.300 0.128 0.000 1.218 184 P CA 0.221 63.356 63.100 0.059 0.000 0.780 184 P CB 1.307 32.990 31.700 -0.028 0.000 0.901 185 D N 3.031 123.486 120.400 0.091 0.000 2.460 185 D HA 0.105 4.746 4.640 0.001 0.000 0.232 185 D C 1.477 177.802 176.300 0.043 0.000 1.079 185 D CA -0.567 53.514 54.000 0.136 0.000 0.864 185 D CB 0.617 41.486 40.800 0.114 0.000 1.048 185 D HN 0.318 nan 8.370 nan 0.000 0.523 186 I N 1.474 122.071 120.570 0.046 0.000 2.423 186 I HA -0.030 4.141 4.170 0.001 0.000 0.254 186 I C 1.661 177.692 176.117 -0.142 0.000 1.151 186 I CA 1.087 62.337 61.300 -0.083 0.000 1.421 186 I CB -0.213 37.712 38.000 -0.126 0.000 1.079 186 I HN 0.296 nan 8.210 nan 0.000 0.431 187 G N 2.094 110.868 108.800 -0.044 0.000 2.604 187 G HA2 -0.304 3.657 3.960 0.001 0.000 0.216 187 G HA3 -0.304 3.657 3.960 0.001 0.000 0.216 187 G C 1.281 176.163 174.900 -0.030 0.000 1.265 187 G CA 1.210 46.289 45.100 -0.035 0.000 0.804 187 G HN 0.419 nan 8.290 nan 0.000 0.579 188 N N 0.674 119.381 118.700 0.011 0.000 2.060 188 N HA -0.099 4.641 4.740 0.001 0.000 0.195 188 N C 2.315 177.778 175.510 -0.077 0.000 1.028 188 N CA 1.025 54.075 53.050 -0.001 0.000 0.861 188 N CB -0.649 37.791 38.487 -0.079 0.000 1.029 188 N HN 0.324 nan 8.380 nan 0.000 0.428 189 L N 0.424 121.561 121.223 -0.143 0.000 2.079 189 L HA -0.148 4.193 4.340 0.001 0.000 0.210 189 L C 2.239 178.783 176.870 -0.544 0.000 1.081 189 L CA 0.957 55.637 54.840 -0.268 0.000 0.752 189 L CB -0.353 41.564 42.059 -0.237 0.000 0.896 189 L HN 0.119 nan 8.230 nan 0.000 0.433 190 S N -0.321 115.111 115.700 -0.448 0.000 2.383 190 S HA -0.111 4.360 4.470 0.001 0.000 0.227 190 S C 2.173 176.470 174.600 -0.505 0.000 1.026 190 S CA 1.079 58.954 58.200 -0.541 0.000 0.981 190 S CB -0.212 62.783 63.200 -0.343 0.000 0.818 190 S HN 0.500 nan 8.310 nan 0.000 0.472 191 A N -0.171 122.522 122.820 -0.212 0.000 1.969 191 A HA 0.186 4.507 4.320 0.001 0.000 0.218 191 A C 0.374 178.063 177.584 0.175 0.000 1.169 191 A CA 0.711 52.760 52.037 0.021 0.000 0.635 191 A CB -0.558 18.546 19.000 0.173 0.000 0.810 191 A HN 0.601 nan 8.150 nan 0.000 0.445 200 L N 1.328 122.534 121.223 -0.027 0.000 2.027 200 L HA -0.118 4.223 4.340 0.001 0.000 0.206 200 L C 2.716 179.573 176.870 -0.021 0.000 1.074 200 L CA 1.926 56.741 54.840 -0.042 0.000 0.745 200 L CB -0.293 41.735 42.059 -0.051 0.000 0.898 200 L HN 0.182 nan 8.230 nan 0.000 0.433 201 Q N 0.056 119.856 119.800 0.001 0.000 2.119 201 Q HA -0.182 4.159 4.340 0.001 0.000 0.201 201 Q C 2.243 178.253 176.000 0.017 0.000 0.972 201 Q CA 1.571 57.383 55.803 0.014 0.000 0.847 201 Q CB -0.017 28.735 28.738 0.023 0.000 0.903 201 Q HN 0.504 nan 8.270 nan 0.000 0.433 202 A N -0.094 122.738 122.820 0.020 0.000 1.968 202 A HA -0.009 4.311 4.320 0.001 0.000 0.217 202 A C 2.039 179.647 177.584 0.040 0.000 1.169 202 A CA 1.285 53.340 52.037 0.031 0.000 0.638 202 A CB -0.622 18.399 19.000 0.035 0.000 0.812 202 A HN 0.532 nan 8.150 nan 0.000 0.446 203 G N -0.847 107.969 108.800 0.026 0.000 2.985 203 G HA2 0.137 4.098 3.960 0.001 0.000 0.209 203 G HA3 0.137 4.098 3.960 0.001 0.000 0.209 203 G C 1.199 176.117 174.900 0.030 0.000 1.165 203 G CA 0.565 45.690 45.100 0.042 0.000 0.776 203 G HN 0.384 nan 8.290 nan 0.000 0.541 204 I N 1.799 122.370 120.570 0.002 0.000 2.194 204 I HA -0.095 4.075 4.170 0.001 0.000 0.246 204 I C 2.616 178.707 176.117 -0.044 0.000 1.093 204 I CA 1.765 63.057 61.300 -0.012 0.000 1.355 204 I CB -0.203 37.803 38.000 0.011 0.000 1.046 204 I HN 0.097 nan 8.210 nan 0.000 0.413 205 G N -1.387 107.340 108.800 -0.121 0.000 2.708 205 G HA2 -0.165 3.796 3.960 0.001 0.000 0.210 205 G HA3 -0.165 3.796 3.960 0.001 0.000 0.210 205 G C 1.209 175.797 174.900 -0.521 0.000 1.141 205 G CA 0.609 45.531 45.100 -0.295 0.000 0.788 205 G HN 0.565 nan 8.290 nan 0.000 0.531 206 H N -0.950 118.090 119.070 -0.050 0.000 3.058 206 H HA 0.253 4.810 4.556 0.002 0.000 0.266 206 H C 0.394 175.667 175.328 -0.092 0.000 1.135 206 H CA -0.528 55.473 56.048 -0.079 0.000 1.174 206 H CB 0.975 30.681 29.762 -0.093 0.000 1.581 206 H HN 0.256 nan 8.280 nan 0.000 0.553 207 I N 3.101 123.667 120.570 -0.007 0.000 2.421 207 I HA -0.065 4.105 4.170 0.001 0.000 0.291 207 I C 1.652 177.761 176.117 -0.014 0.000 1.089 207 I CA -0.057 61.201 61.300 -0.069 0.000 1.354 207 I CB 1.172 39.048 38.000 -0.206 0.000 1.413 207 I HN -0.043 nan 8.210 nan 0.000 0.513 208 V N 3.233 123.088 119.914 -0.098 0.000 3.565 208 V HA 0.589 4.710 4.120 0.001 0.000 0.260 208 V C 0.699 176.656 176.094 -0.229 0.000 1.231 208 V CA 0.480 62.709 62.300 -0.118 0.000 1.100 208 V CB -0.240 31.501 31.823 -0.137 0.000 0.807 208 V HN 0.736 nan 8.190 nan 0.000 0.454 209 A N -0.659 121.898 122.820 -0.437 0.000 2.597 209 A HA 0.770 5.091 4.320 0.001 0.000 0.292 209 A C -1.389 175.831 177.584 -0.607 0.000 1.057 209 A CA -0.308 51.334 52.037 -0.658 0.000 0.674 209 A CB 1.802 19.962 19.000 -1.398 0.000 1.278 209 A HN 0.472 nan 8.150 nan 0.000 0.416 210 V N 1.548 121.279 119.914 -0.305 0.000 2.531 210 V HA 0.388 4.508 4.120 0.001 0.000 0.301 210 V C -0.500 175.799 176.094 0.342 0.000 1.034 210 V CA -0.385 61.899 62.300 -0.027 0.000 0.865 210 V CB 1.535 33.256 31.823 -0.170 0.000 0.995 210 V HN 0.936 nan 8.190 nan 0.000 0.424 211 H N 2.443 121.768 119.070 0.425 0.000 2.580 211 H HA 0.543 5.100 4.556 0.001 0.000 0.322 211 H C -0.595 174.921 175.328 0.315 0.000 1.082 211 H CA -0.448 55.793 56.048 0.322 0.000 1.383 211 H CB 1.626 31.455 29.762 0.112 0.000 1.450 211 H HN 0.439 nan 8.280 nan 0.000 0.505 212 V N 5.523 125.753 119.914 0.527 0.000 2.350 212 V HA 0.287 4.408 4.120 0.001 0.000 0.285 212 V C -0.392 176.056 176.094 0.589 0.000 1.014 212 V CA -0.524 62.134 62.300 0.596 0.000 0.831 212 V CB 0.827 33.088 31.823 0.730 0.000 1.000 212 V HN 0.793 nan 8.190 nan 0.000 0.433 213 K N 1.958 122.664 120.400 0.510 0.000 2.575 213 K HA 0.625 4.946 4.320 0.001 0.000 0.279 213 K C -1.713 175.013 176.600 0.211 0.000 0.969 213 K CA -0.934 55.488 56.287 0.225 0.000 0.868 213 K CB 2.380 34.924 32.500 0.074 0.000 1.457 213 K HN 0.332 nan 8.250 nan 0.000 0.426 214 D N 1.279 121.618 120.400 -0.101 0.000 2.225 214 D HA 0.450 5.091 4.640 0.001 0.000 0.249 214 D C -0.919 175.347 176.300 -0.057 0.000 1.052 214 D CA 0.291 54.327 54.000 0.059 0.000 0.909 214 D CB 1.707 42.522 40.800 0.024 0.000 1.186 214 D HN 0.678 nan 8.370 nan 0.000 0.431 215 T N -0.855 113.679 114.554 -0.034 0.000 2.841 215 T HA 0.618 4.969 4.350 0.001 0.000 0.296 215 T C -0.446 174.223 174.700 -0.050 0.000 1.166 215 T CA -1.035 61.041 62.100 -0.040 0.000 1.007 215 T CB 1.784 70.663 68.868 0.018 0.000 1.253 215 T HN 0.225 nan 8.240 nan 0.000 0.511 216 K N 0.660 121.012 120.400 -0.081 0.000 2.281 216 K HA 0.546 4.867 4.320 0.001 0.000 0.242 216 K C -2.949 173.609 176.600 -0.069 0.000 0.971 216 K CA -2.546 53.701 56.287 -0.066 0.000 0.834 216 K CB 1.604 34.055 32.500 -0.081 0.000 1.181 216 K HN 0.333 nan 8.250 nan 0.000 0.435 217 P HA -0.083 nan 4.420 nan 0.000 0.255 217 P C 0.306 177.576 177.300 -0.051 0.000 1.173 217 P CA 1.086 64.210 63.100 0.041 0.000 0.780 217 P CB -0.093 31.654 31.700 0.078 0.000 0.758 218 G N 2.291 111.040 108.800 -0.086 0.000 2.221 218 G HA2 -0.219 3.742 3.960 0.001 0.000 0.265 218 G HA3 -0.219 3.742 3.960 0.001 0.000 0.265 218 G C 0.036 174.393 174.900 -0.906 0.000 1.041 218 G CA -0.190 44.631 45.100 -0.466 0.000 0.807 218 G HN 0.518 nan 8.290 nan 0.000 0.502 219 V N 0.828 120.262 119.914 -0.801 0.000 2.383 219 V HA 0.412 4.533 4.120 0.001 0.000 0.264 219 V C 0.657 176.428 176.094 -0.538 0.000 1.001 219 V CA -0.633 61.260 62.300 -0.678 0.000 0.828 219 V CB 0.154 31.778 31.823 -0.333 0.000 1.069 219 V HN 0.326 nan 8.190 nan 0.000 0.451 220 F N 1.226 121.121 119.950 -0.092 0.000 2.804 220 F HA 0.395 4.923 4.527 0.002 0.000 0.303 220 F C 1.044 176.755 175.800 -0.148 0.000 1.154 220 F CA -0.128 57.819 58.000 -0.089 0.000 1.401 220 F CB -0.020 38.942 39.000 -0.064 0.000 1.106 220 F HN 0.152 nan 8.300 nan 0.000 0.568 221 K N 0.709 121.014 120.400 -0.158 0.000 2.427 221 K HA 0.209 4.530 4.320 0.001 0.000 0.252 221 K C -0.367 176.081 176.600 -0.252 0.000 0.931 221 K CA -0.714 55.352 56.287 -0.370 0.000 0.793 221 K CB 1.537 33.735 32.500 -0.504 0.000 1.211 221 K HN -0.130 nan 8.250 nan 0.000 0.426 222 N N 0.601 119.205 118.700 -0.160 0.000 2.714 222 N HA -0.158 4.583 4.740 0.001 0.000 0.253 222 N C -1.025 174.438 175.510 -0.079 0.000 1.024 222 N CA 0.516 53.535 53.050 -0.052 0.000 0.726 222 N CB -0.787 37.645 38.487 -0.092 0.000 0.908 222 N HN 0.205 nan 8.380 nan 0.000 0.542 223 V N 1.372 121.230 119.914 -0.093 0.000 2.384 223 V HA 0.354 4.475 4.120 0.001 0.000 0.287 223 V C -1.793 174.183 176.094 -0.197 0.000 1.020 223 V CA -1.384 60.841 62.300 -0.126 0.000 0.850 223 V CB 1.866 33.616 31.823 -0.121 0.000 0.987 223 V HN 0.030 nan 8.190 nan 0.000 0.436 224 P HA 0.142 nan 4.420 nan 0.000 0.268 224 P C -0.377 176.741 177.300 -0.304 0.000 1.205 224 P CA -0.211 62.774 63.100 -0.191 0.000 0.771 224 P CB 0.209 31.846 31.700 -0.106 0.000 0.858 225 F N 1.915 121.609 119.950 -0.427 0.000 2.602 225 F HA 0.234 4.762 4.527 0.002 0.000 0.385 225 F C 1.951 177.141 175.800 -1.016 0.000 1.063 225 F CA 2.180 59.649 58.000 -0.885 0.000 1.233 225 F CB -0.540 37.584 39.000 -1.460 0.000 1.067 225 F HN 0.676 nan 8.300 nan 0.000 0.564 226 G N 2.190 110.770 108.800 -0.366 0.000 2.232 226 G HA2 -0.267 3.694 3.960 0.001 0.000 0.226 226 G HA3 -0.267 3.694 3.960 0.001 0.000 0.226 226 G C 1.036 176.006 174.900 0.116 0.000 0.996 226 G CA 0.167 45.337 45.100 0.118 0.000 0.626 226 G HN 0.583 nan 8.290 nan 0.000 0.509 227 E N 0.619 120.824 120.200 0.008 0.000 2.318 227 E HA 0.257 4.608 4.350 0.001 0.000 0.193 227 E C 1.939 178.554 176.600 0.025 0.000 0.998 227 E CA 0.437 56.844 56.400 0.012 0.000 0.859 227 E CB 0.354 30.034 29.700 -0.034 0.000 0.812 227 E HN 0.536 nan 8.360 nan 0.000 0.492 228 G N 0.724 109.546 108.800 0.038 0.000 2.714 228 G HA2 0.191 4.152 3.960 0.001 0.000 0.197 228 G HA3 0.191 4.152 3.960 0.001 0.000 0.197 228 G C 0.879 175.812 174.900 0.054 0.000 1.449 228 G CA 0.144 45.260 45.100 0.026 0.000 1.065 228 G HN 0.090 nan 8.290 nan 0.000 0.575 229 V N -2.331 117.592 119.914 0.015 0.000 3.578 229 V HA 0.332 4.453 4.120 0.001 0.000 0.290 229 V C 0.476 176.538 176.094 -0.054 0.000 1.376 229 V CA -0.333 61.968 62.300 0.003 0.000 1.083 229 V CB -0.028 31.794 31.823 -0.001 0.000 0.911 229 V HN 0.197 nan 8.190 nan 0.000 0.433 230 V N 2.611 122.451 119.914 -0.123 0.000 2.555 230 V HA 0.248 4.369 4.120 0.001 0.000 0.286 230 V C 0.184 176.122 176.094 -0.260 0.000 1.044 230 V CA 0.253 62.331 62.300 -0.370 0.000 1.026 230 V CB 1.067 32.369 31.823 -0.869 0.000 0.981 230 V HN 0.467 nan 8.190 nan 0.000 0.480 231 D N 4.007 124.270 120.400 -0.228 0.000 2.468 231 D HA 0.217 4.858 4.640 0.001 0.000 0.218 231 D C 0.630 176.838 176.300 -0.154 0.000 1.155 231 D CA -0.170 53.785 54.000 -0.076 0.000 0.924 231 D CB 0.510 41.288 40.800 -0.037 0.000 1.029 231 D HN 0.387 nan 8.370 nan 0.000 0.515 232 F N 1.373 121.308 119.950 -0.025 0.000 2.146 232 F HA -0.093 4.435 4.527 0.002 0.000 0.298 232 F C 2.427 178.079 175.800 -0.248 0.000 1.096 232 F CA 0.646 58.518 58.000 -0.213 0.000 1.275 232 F CB 0.016 39.028 39.000 0.019 0.000 1.008 232 F HN 0.357 nan 8.300 nan 0.000 0.480 233 E N 0.940 121.243 120.200 0.171 0.000 2.085 233 E HA -0.244 4.107 4.350 0.001 0.000 0.194 233 E C 2.374 179.040 176.600 0.111 0.000 0.994 233 E CA 1.185 57.693 56.400 0.181 0.000 0.801 233 E CB -0.225 29.543 29.700 0.114 0.000 0.743 233 E HN 0.341 nan 8.360 nan 0.000 0.453 234 R N -0.331 120.191 120.500 0.035 0.000 2.066 234 R HA -0.094 4.247 4.340 0.001 0.000 0.232 234 R C 2.671 178.964 176.300 -0.012 0.000 1.131 234 R CA 1.637 57.745 56.100 0.014 0.000 0.955 234 R CB -0.454 29.841 30.300 -0.008 0.000 0.851 234 R HN 0.233 nan 8.270 nan 0.000 0.432 235 C N 0.280 119.513 119.300 -0.112 0.000 2.413 235 C HA -0.114 4.347 4.460 0.001 0.000 0.276 235 C C 2.409 177.398 174.990 -0.002 0.000 1.236 235 C CA 0.557 59.484 59.018 -0.150 0.000 1.735 235 C CB -1.128 26.402 27.740 -0.350 0.000 2.031 235 C HN 0.467 nan 8.230 nan 0.000 0.474 236 F N 0.959 120.975 119.950 0.110 0.000 2.134 236 F HA -0.096 4.432 4.527 0.001 0.000 0.299 236 F C 2.391 178.250 175.800 0.097 0.000 1.097 236 F CA 1.613 59.679 58.000 0.110 0.000 1.264 236 F CB -1.176 37.852 39.000 0.046 0.000 1.001 236 F HN 0.368 nan 8.300 nan 0.000 0.479 237 E N -0.128 120.217 120.200 0.243 0.000 2.031 237 E HA -0.187 4.164 4.350 0.001 0.000 0.193 237 E C 2.100 178.778 176.600 0.129 0.000 0.994 237 E CA 1.981 58.473 56.400 0.153 0.000 0.800 237 E CB -0.105 29.658 29.700 0.104 0.000 0.752 237 E HN 0.269 nan 8.360 nan 0.000 0.447 238 T N 1.357 115.973 114.554 0.104 0.000 2.665 238 T HA -0.199 4.152 4.350 0.001 0.000 0.268 238 T C 1.878 176.645 174.700 0.112 0.000 1.035 238 T CA 1.368 63.517 62.100 0.082 0.000 1.151 238 T CB -0.253 68.640 68.868 0.042 0.000 0.862 238 T HN 0.131 nan 8.240 nan 0.000 0.438 239 L N 0.440 121.764 121.223 0.169 0.000 2.027 239 L HA -0.057 4.283 4.340 0.001 0.000 0.206 239 L C 2.719 179.750 176.870 0.267 0.000 1.074 239 L CA 1.344 56.320 54.840 0.226 0.000 0.745 239 L CB -0.443 41.817 42.059 0.336 0.000 0.898 239 L HN 0.192 nan 8.230 nan 0.000 0.433 240 K N 0.165 120.718 120.400 0.254 0.000 2.009 240 K HA -0.240 4.081 4.320 0.001 0.000 0.210 240 K C 2.090 178.767 176.600 0.128 0.000 1.049 240 K CA 1.718 58.118 56.287 0.188 0.000 0.929 240 K CB -0.057 32.530 32.500 0.145 0.000 0.714 240 K HN 0.347 nan 8.250 nan 0.000 0.440 241 Q N -0.229 119.636 119.800 0.108 0.000 2.364 241 Q HA -0.037 4.304 4.340 0.001 0.000 0.207 241 Q C 1.642 177.684 176.000 0.070 0.000 0.970 241 Q CA 1.170 57.018 55.803 0.076 0.000 0.888 241 Q CB 0.276 29.052 28.738 0.064 0.000 0.951 241 Q HN 0.232 nan 8.270 nan 0.000 0.469 242 S N -0.834 114.919 115.700 0.088 0.000 2.558 242 S HA 0.137 4.608 4.470 0.001 0.000 0.217 242 S C 1.197 175.846 174.600 0.081 0.000 0.975 242 S CA 0.560 58.805 58.200 0.075 0.000 0.912 242 S CB 0.643 63.886 63.200 0.072 0.000 0.776 242 S HN 0.632 nan 8.310 nan 0.000 0.526 243 G N 0.954 109.812 108.800 0.097 0.000 2.141 243 G HA2 -0.300 3.661 3.960 0.001 0.000 0.231 243 G HA3 -0.300 3.661 3.960 0.001 0.000 0.231 243 G C -0.070 174.886 174.900 0.093 0.000 0.984 243 G CA -0.203 44.940 45.100 0.073 0.000 0.660 243 G HN 0.531 nan 8.290 nan 0.000 0.525 244 Y N 1.087 121.400 120.300 0.023 0.000 2.632 244 Y HA 0.305 4.856 4.550 0.001 0.000 0.329 244 Y C 1.481 177.393 175.900 0.021 0.000 1.174 244 Y CA 0.083 58.186 58.100 0.005 0.000 1.469 244 Y CB 0.401 38.870 38.460 0.015 0.000 1.242 244 Y HN 0.695 nan 8.280 nan 0.000 0.540 245 C N 3.908 122.809 119.300 -0.666 0.000 3.098 245 C HA 0.686 5.147 4.460 0.001 0.000 0.265 245 C C 0.999 175.573 174.990 -0.693 0.000 1.572 245 C CA -0.262 58.448 59.018 -0.514 0.000 1.788 245 C CB -0.999 26.599 27.740 -0.237 0.000 2.982 245 C HN 1.032 nan 8.230 nan 0.000 0.532 246 G N 1.839 109.762 108.800 -1.463 0.000 2.543 246 G HA2 0.658 4.619 3.960 0.001 0.000 0.290 246 G HA3 0.658 4.619 3.960 0.001 0.000 0.290 246 G C -2.566 172.072 174.900 -0.436 0.000 1.310 246 G CA -0.975 43.632 45.100 -0.822 0.000 1.025 246 G HN 0.294 nan 8.290 nan 0.000 0.502 247 P HA 0.258 nan 4.420 nan 0.000 0.274 247 P C -1.613 175.737 177.300 0.084 0.000 1.246 247 P CA -0.141 63.005 63.100 0.078 0.000 0.795 247 P CB 0.786 32.475 31.700 -0.018 0.000 1.006 248 Y N -0.113 120.440 120.300 0.421 0.000 2.425 248 Y HA 0.514 5.065 4.550 0.002 0.000 0.344 248 Y C 0.093 176.254 175.900 0.434 0.000 0.969 248 Y CA -0.917 57.429 58.100 0.410 0.000 1.052 248 Y CB 2.170 40.838 38.460 0.347 0.000 1.215 248 Y HN 0.150 nan 8.280 nan 0.000 0.451 249 L N 4.823 126.391 121.223 0.575 0.000 2.325 249 L HA 0.616 4.957 4.340 0.001 0.000 0.281 249 L C -1.199 175.893 176.870 0.370 0.000 1.004 249 L CA -0.318 54.780 54.840 0.429 0.000 0.823 249 L CB 0.675 43.075 42.059 0.567 0.000 1.236 249 L HN 0.587 nan 8.230 nan 0.000 0.415 250 I N 4.771 125.472 120.570 0.218 0.000 2.379 250 I HA 0.220 4.390 4.170 0.001 0.000 0.290 250 I C 0.394 176.563 176.117 0.087 0.000 1.063 250 I CA 0.183 61.621 61.300 0.229 0.000 1.351 250 I CB 0.907 39.023 38.000 0.194 0.000 1.410 250 I HN 0.709 nan 8.210 nan 0.000 0.505 254 S N -1.368 114.402 115.700 0.116 0.000 2.603 254 S HA -0.129 4.342 4.470 0.001 0.000 0.220 254 S C 1.381 176.003 174.600 0.036 0.000 0.967 254 S CA 1.006 59.251 58.200 0.075 0.000 0.920 254 S CB -0.155 63.077 63.200 0.054 0.000 0.773 254 S HN 0.504 nan 8.310 nan 0.000 0.529 255 E N 1.453 121.666 120.200 0.021 0.000 2.171 255 E HA -0.219 4.132 4.350 0.001 0.000 0.197 255 E C 1.771 178.380 176.600 0.016 0.000 0.997 255 E CA 1.612 58.008 56.400 -0.006 0.000 0.810 255 E CB -0.840 28.844 29.700 -0.026 0.000 0.738 255 E HN 0.490 nan 8.360 nan 0.000 0.467 256 T N -0.185 114.397 114.554 0.046 0.000 3.023 256 T HA 0.200 4.551 4.350 0.001 0.000 0.266 256 T C 0.840 175.557 174.700 0.028 0.000 1.093 256 T CA 0.464 62.587 62.100 0.038 0.000 1.129 256 T CB -0.281 68.617 68.868 0.051 0.000 0.899 256 T HN 0.374 nan 8.240 nan 0.000 0.491 257 A N 1.126 123.965 122.820 0.032 0.000 2.406 257 A HA 0.278 4.598 4.320 0.001 0.000 0.243 257 A C 1.330 178.922 177.584 0.014 0.000 1.082 257 A CA -0.150 51.902 52.037 0.024 0.000 0.786 257 A CB 0.164 19.182 19.000 0.030 0.000 1.029 257 A HN 0.535 nan 8.150 nan 0.000 0.495 258 E N -0.217 119.990 120.200 0.012 0.000 2.299 258 E HA -0.108 4.243 4.350 0.001 0.000 0.193 258 E C -0.641 175.963 176.600 0.006 0.000 0.998 258 E CA 0.795 57.199 56.400 0.007 0.000 0.851 258 E CB 0.228 29.932 29.700 0.007 0.000 0.795 258 E HN 0.614 nan 8.360 nan 0.000 0.492 259 D N 0.146 120.551 120.400 0.009 0.000 2.412 259 D HA 0.197 4.838 4.640 0.001 0.000 0.276 259 D C -2.094 174.213 176.300 0.013 0.000 1.196 259 D CA -2.326 51.680 54.000 0.009 0.000 0.905 259 D CB 1.501 42.308 40.800 0.011 0.000 1.081 259 D HN -0.078 nan 8.370 nan 0.000 0.502 260 P HA -0.089 nan 4.420 nan 0.000 0.215 260 P C 1.222 178.532 177.300 0.016 0.000 1.153 260 P CA 1.158 64.262 63.100 0.007 0.000 0.853 260 P CB 0.318 32.009 31.700 -0.014 0.000 0.788 261 A N -0.021 122.809 122.820 0.015 0.000 1.940 261 A HA -0.131 4.190 4.320 0.001 0.000 0.219 261 A C 2.322 179.931 177.584 0.041 0.000 1.176 261 A CA 2.155 54.210 52.037 0.031 0.000 0.631 261 A CB -1.571 17.444 19.000 0.024 0.000 0.814 261 A HN 0.210 nan 8.150 nan 0.000 0.446 262 A N -0.472 122.366 122.820 0.031 0.000 1.898 262 A HA -0.095 4.226 4.320 0.001 0.000 0.216 262 A C 1.926 179.534 177.584 0.040 0.000 1.181 262 A CA 1.516 53.572 52.037 0.031 0.000 0.620 262 A CB -0.373 18.641 19.000 0.023 0.000 0.819 262 A HN 0.452 nan 8.150 nan 0.000 0.442 263 E N 0.051 120.276 120.200 0.042 0.000 2.077 263 E HA -0.129 4.222 4.350 0.001 0.000 0.193 263 E C 2.208 178.850 176.600 0.070 0.000 0.989 263 E CA 1.386 57.817 56.400 0.052 0.000 0.800 263 E CB -0.677 29.054 29.700 0.051 0.000 0.746 263 E HN 0.398 nan 8.360 nan 0.000 0.452 264 V N 1.684 121.644 119.914 0.077 0.000 2.307 264 V HA -0.225 3.896 4.120 0.001 0.000 0.245 264 V C 2.486 178.665 176.094 0.141 0.000 1.045 264 V CA 1.735 64.106 62.300 0.117 0.000 1.024 264 V CB -0.912 30.982 31.823 0.118 0.000 0.651 264 V HN 0.247 nan 8.190 nan 0.000 0.449 265 A N -0.154 122.727 122.820 0.101 0.000 1.908 265 A HA -0.280 4.040 4.320 0.001 0.000 0.218 265 A C 2.285 179.889 177.584 0.034 0.000 1.181 265 A CA 2.212 54.281 52.037 0.053 0.000 0.627 265 A CB -0.469 18.548 19.000 0.028 0.000 0.818 265 A HN 0.563 nan 8.150 nan 0.000 0.445 266 K N -0.480 119.947 120.400 0.044 0.000 2.026 266 K HA -0.071 4.250 4.320 0.001 0.000 0.208 266 K C 2.363 178.992 176.600 0.048 0.000 1.048 266 K CA 1.230 57.545 56.287 0.048 0.000 0.929 266 K CB -0.356 32.174 32.500 0.050 0.000 0.713 266 K HN 0.440 nan 8.250 nan 0.000 0.439 267 A N 1.707 124.540 122.820 0.023 0.000 1.902 267 A HA -0.188 4.133 4.320 0.001 0.000 0.217 267 A C 2.130 179.630 177.584 -0.141 0.000 1.181 267 A CA 1.363 53.337 52.037 -0.105 0.000 0.623 267 A CB -0.508 18.472 19.000 -0.033 0.000 0.818 267 A HN 0.234 nan 8.150 nan 0.000 0.443 268 R N -0.199 120.294 120.500 -0.012 0.000 2.094 268 R HA -0.219 4.122 4.340 0.001 0.000 0.239 268 R C 1.445 177.697 176.300 -0.080 0.000 1.137 268 R CA 2.220 58.306 56.100 -0.024 0.000 0.943 268 R CB -0.504 29.769 30.300 -0.045 0.000 0.850 268 R HN 0.445 nan 8.270 nan 0.000 0.433 269 D N -0.712 119.658 120.400 -0.050 0.000 2.144 269 D HA -0.189 4.452 4.640 0.001 0.000 0.199 269 D C 1.422 177.702 176.300 -0.033 0.000 0.984 269 D CA 1.089 55.057 54.000 -0.052 0.000 0.834 269 D CB -0.479 40.305 40.800 -0.026 0.000 0.955 269 D HN 0.392 nan 8.370 nan 0.000 0.465 270 W N 1.203 122.389 121.300 -0.189 0.000 2.355 270 W HA -0.219 4.442 4.660 0.001 0.000 0.309 270 W C 2.190 178.546 176.519 -0.271 0.000 1.206 270 W CA 1.296 58.515 57.345 -0.210 0.000 1.284 270 W CB -0.275 29.047 29.460 -0.231 0.000 1.145 270 W HN -0.236 nan 8.180 nan 0.000 0.502 271 V N 1.096 121.020 119.914 0.016 0.000 2.295 271 V HA -0.341 3.780 4.120 0.001 0.000 0.246 271 V C 2.216 178.202 176.094 -0.180 0.000 1.049 271 V CA 2.432 64.685 62.300 -0.077 0.000 1.024 271 V CB -0.972 30.776 31.823 -0.125 0.000 0.648 271 V HN 0.139 nan 8.190 nan 0.000 0.447 272 K N 0.138 120.421 120.400 -0.195 0.000 2.152 272 K HA -0.154 4.167 4.320 0.001 0.000 0.206 272 K C 2.257 178.719 176.600 -0.230 0.000 1.048 272 K CA 1.443 57.592 56.287 -0.230 0.000 0.933 272 K CB -0.430 31.957 32.500 -0.189 0.000 0.721 272 K HN 0.500 nan 8.250 nan 0.000 0.447 273 A N 1.430 124.106 122.820 -0.239 0.000 1.877 273 A HA -0.107 4.214 4.320 0.001 0.000 0.216 273 A C 1.241 178.675 177.584 -0.250 0.000 1.186 273 A CA 0.909 52.797 52.037 -0.248 0.000 0.620 273 A CB -0.230 18.593 19.000 -0.294 0.000 0.822 273 A HN 0.093 nan 8.150 nan 0.000 0.443 277 K N 0.954 121.315 120.400 -0.066 0.000 2.283 277 K HA 0.182 4.503 4.320 0.001 0.000 0.202 277 K C 1.664 178.267 176.600 0.005 0.000 1.048 277 K CA 1.162 57.429 56.287 -0.033 0.000 0.948 277 K CB -0.118 32.358 32.500 -0.040 0.000 0.742 277 K HN 0.509 nan 8.250 nan 0.000 0.458 278 A N 0.747 123.584 122.820 0.028 0.000 2.251 278 A HA 0.324 4.645 4.320 0.001 0.000 0.209 278 A C 0.818 178.426 177.584 0.039 0.000 1.187 278 A CA 0.654 52.732 52.037 0.069 0.000 0.823 278 A CB -0.346 18.755 19.000 0.168 0.000 0.846 278 A HN 0.337 nan 8.150 nan 0.000 0.486 281 V N 0.000 119.870 119.914 -0.074 0.000 2.409 281 V HA 0.000 4.121 4.120 0.001 0.000 0.244 281 V CA 0.000 62.255 62.300 -0.075 0.000 1.235 281 V CB 0.000 31.786 31.823 -0.062 0.000 1.184 281 V HN 0.000 nan 8.190 nan 0.000 0.556