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 1i74_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKILVFGHQN PDSDAIGSSX AYAYLKRQLG VDAQAVALGN PNEETAFVLD DATA SEQUENCE YFGIQAPPVV KSAQAEGAKQ VILTDHNEFQ QSIADIREVE VVEVVDHHRV DATA SEQUENCE ANFETANPLY XRLEPVGSAS SIVYRLYKEN GVAIPKEIAG VXLSGLISDT DATA SEQUENCE LLLKSPTTHA SDPAVAEDLA KIAGVDLQEY GLAXLKAGTN LASKTAAQLV DATA SEQUENCE DIDAKTFELN GSQVRVAQVN TVDINEVLER QNEIEEAIKA SQAANGYSDF DATA SEQUENCE VLXITDILNS NSEILALGNN TDKVEAAFNF TLKNNHAFLA GAVSRKKQVV DATA SEQUENCE PQLTESFNG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.604 174.600 0.006 0.000 1.055 1 S CA 0.000 58.203 58.200 0.006 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 K N 2.902 123.309 120.400 0.011 0.000 2.378 2 K HA 0.398 4.716 4.320 -0.004 0.000 0.288 2 K C -0.386 176.230 176.600 0.028 0.000 1.057 2 K CA -0.143 56.152 56.287 0.013 0.000 0.971 2 K CB -0.042 32.468 32.500 0.018 0.000 0.975 2 K HN 0.467 nan 8.250 nan 0.000 0.475 3 I N 6.597 127.179 120.570 0.021 0.000 2.396 3 I HA 0.082 4.249 4.170 -0.004 0.000 0.289 3 I C 0.016 176.171 176.117 0.063 0.000 1.056 3 I CA -0.422 60.899 61.300 0.035 0.000 1.365 3 I CB 0.403 38.409 38.000 0.011 0.000 1.407 3 I HN 0.405 nan 8.210 nan 0.000 0.509 4 L N 7.320 128.613 121.223 0.116 0.000 2.290 4 L HA 0.367 4.704 4.340 -0.004 0.000 0.284 4 L C -0.312 176.661 176.870 0.172 0.000 1.078 4 L CA -0.621 54.340 54.840 0.201 0.000 0.815 4 L CB 1.211 43.464 42.059 0.323 0.000 1.162 4 L HN 0.319 nan 8.230 nan 0.000 0.435 5 V N 4.914 124.929 119.914 0.168 0.000 2.370 5 V HA 0.514 4.631 4.120 -0.004 0.000 0.283 5 V C -0.378 175.835 176.094 0.199 0.000 1.023 5 V CA -0.447 61.903 62.300 0.084 0.000 0.857 5 V CB 0.932 32.829 31.823 0.122 0.000 0.985 5 V HN 0.587 nan 8.190 nan 0.000 0.443 6 F N 2.194 122.230 119.950 0.144 0.000 2.654 6 F HA 0.939 5.463 4.527 -0.004 0.000 0.308 6 F C 0.238 176.146 175.800 0.181 0.000 1.108 6 F CA -0.831 57.242 58.000 0.122 0.000 0.957 6 F CB 1.090 40.139 39.000 0.081 0.000 1.309 6 F HN 0.607 nan 8.300 nan 0.000 0.446 7 G N -0.419 108.555 108.800 0.290 0.000 2.531 7 G HA2 0.492 4.450 3.960 -0.004 0.000 0.281 7 G HA3 0.492 4.450 3.960 -0.004 0.000 0.281 7 G C -1.023 173.731 174.900 -0.244 0.000 1.382 7 G CA -0.548 44.596 45.100 0.074 0.000 1.045 7 G HN 1.103 nan 8.290 nan 0.000 0.533 8 H N -1.171 117.621 119.070 -0.464 0.000 2.660 8 H HA 0.373 4.926 4.556 -0.004 0.000 0.374 8 H C 0.353 175.562 175.328 -0.198 0.000 1.291 8 H CA -0.552 55.166 56.048 -0.549 0.000 1.437 8 H CB 0.238 29.759 29.762 -0.402 0.000 1.509 8 H HN 0.239 nan 8.280 nan 0.000 0.614 9 Q N 0.713 120.554 119.800 0.067 0.000 2.428 9 Q HA -0.021 4.317 4.340 -0.004 0.000 0.276 9 Q C 0.045 176.147 176.000 0.169 0.000 1.059 9 Q CA 0.114 55.954 55.803 0.062 0.000 0.923 9 Q CB 0.081 28.834 28.738 0.026 0.000 1.283 9 Q HN 0.759 nan 8.270 nan 0.000 0.447 10 N N -0.450 118.311 118.700 0.102 0.000 2.714 10 N HA -0.133 4.604 4.740 -0.004 0.000 0.253 10 N C -2.605 173.016 175.510 0.185 0.000 1.024 10 N CA 0.282 53.403 53.050 0.118 0.000 0.726 10 N CB -1.491 37.055 38.487 0.097 0.000 0.908 10 N HN 0.338 nan 8.380 nan 0.000 0.542 11 P HA -0.036 nan 4.420 nan 0.000 0.261 11 P C 0.185 177.509 177.300 0.040 0.000 1.173 11 P CA 0.478 63.544 63.100 -0.057 0.000 0.760 11 P CB 0.449 32.116 31.700 -0.055 0.000 0.783 12 D N 0.295 120.722 120.400 0.045 0.000 2.588 12 D HA 0.242 4.879 4.640 -0.004 0.000 0.268 12 D C 0.975 177.314 176.300 0.065 0.000 1.176 12 D CA -0.663 53.403 54.000 0.109 0.000 1.080 12 D CB -0.215 40.702 40.800 0.195 0.000 1.186 12 D HN 0.036 nan 8.370 nan 0.000 0.619 13 S N -0.843 114.908 115.700 0.085 0.000 2.370 13 S HA -0.184 4.283 4.470 -0.004 0.000 0.226 13 S C 1.283 175.921 174.600 0.063 0.000 1.033 13 S CA 1.633 59.880 58.200 0.079 0.000 1.011 13 S CB -0.458 62.797 63.200 0.091 0.000 0.852 13 S HN 0.684 nan 8.310 nan 0.000 0.457 14 D N 1.312 121.758 120.400 0.077 0.000 2.117 14 D HA -0.011 4.626 4.640 -0.004 0.000 0.197 14 D C 1.982 178.316 176.300 0.056 0.000 0.987 14 D CA 1.232 55.273 54.000 0.070 0.000 0.829 14 D CB -0.332 40.537 40.800 0.114 0.000 0.961 14 D HN 0.293 nan 8.370 nan 0.000 0.460 15 A N 0.587 123.416 122.820 0.014 0.000 1.865 15 A HA -0.150 4.168 4.320 -0.004 0.000 0.217 15 A C 2.276 179.848 177.584 -0.020 0.000 1.191 15 A CA 1.377 53.360 52.037 -0.090 0.000 0.623 15 A CB -0.698 18.021 19.000 -0.468 0.000 0.826 15 A HN 0.311 nan 8.150 nan 0.000 0.444 16 I N -0.166 120.400 120.570 -0.006 0.000 2.202 16 I HA -0.163 4.005 4.170 -0.004 0.000 0.242 16 I C 2.757 178.905 176.117 0.053 0.000 1.091 16 I CA 1.564 62.884 61.300 0.034 0.000 1.368 16 I CB -2.064 35.961 38.000 0.041 0.000 1.058 16 I HN 0.360 nan 8.210 nan 0.000 0.410 17 G N 1.103 109.928 108.800 0.042 0.000 2.446 17 G HA2 -0.286 3.671 3.960 -0.004 0.000 0.217 17 G HA3 -0.286 3.671 3.960 -0.004 0.000 0.217 17 G C 1.825 176.756 174.900 0.051 0.000 1.168 17 G CA 1.542 46.660 45.100 0.029 0.000 0.771 17 G HN 0.523 nan 8.290 nan 0.000 0.551 18 S N 0.783 116.519 115.700 0.060 0.000 2.382 18 S HA -0.036 4.431 4.470 -0.004 0.000 0.228 18 S C 1.792 176.481 174.600 0.149 0.000 1.027 18 S CA 1.151 59.404 58.200 0.088 0.000 0.991 18 S CB -0.692 62.542 63.200 0.056 0.000 0.823 18 S HN 0.672 nan 8.310 nan 0.000 0.469 22 Y N 1.682 122.106 120.300 0.207 0.000 2.242 22 Y HA 0.149 4.698 4.550 -0.003 0.000 0.291 22 Y C 2.651 178.608 175.900 0.095 0.000 1.137 22 Y CA 1.817 60.000 58.100 0.138 0.000 1.181 22 Y CB -0.379 38.136 38.460 0.092 0.000 0.989 22 Y HN 0.417 nan 8.280 nan 0.000 0.527 23 A N -0.825 122.059 122.820 0.106 0.000 1.902 23 A HA -0.259 4.059 4.320 -0.004 0.000 0.217 23 A C 2.185 179.767 177.584 -0.003 0.000 1.181 23 A CA 1.703 53.742 52.037 0.005 0.000 0.623 23 A CB -1.535 17.514 19.000 0.082 0.000 0.818 23 A HN 0.677 nan 8.150 nan 0.000 0.443 24 Y N -0.179 120.116 120.300 -0.008 0.000 2.145 24 Y HA -0.184 4.364 4.550 -0.003 0.000 0.286 24 Y C 2.065 177.904 175.900 -0.102 0.000 1.145 24 Y CA 1.894 59.997 58.100 0.004 0.000 1.148 24 Y CB -0.230 38.300 38.460 0.118 0.000 0.981 24 Y HN 0.260 nan 8.280 nan 0.000 0.507 25 L N 1.072 122.335 121.223 0.066 0.000 2.046 25 L HA -0.212 4.126 4.340 -0.004 0.000 0.208 25 L C 2.102 178.743 176.870 -0.381 0.000 1.077 25 L CA 1.839 56.482 54.840 -0.328 0.000 0.747 25 L CB -0.763 40.884 42.059 -0.686 0.000 0.896 25 L HN 0.050 nan 8.230 nan 0.000 0.432 26 K N -0.094 120.038 120.400 -0.447 0.000 2.103 26 K HA -0.145 4.173 4.320 -0.004 0.000 0.207 26 K C 2.231 178.660 176.600 -0.285 0.000 1.048 26 K CA 1.464 57.500 56.287 -0.417 0.000 0.930 26 K CB -0.422 31.819 32.500 -0.433 0.000 0.716 26 K HN 0.435 nan 8.250 nan 0.000 0.444 27 R N 0.647 120.988 120.500 -0.266 0.000 2.092 27 R HA -0.068 4.269 4.340 -0.004 0.000 0.231 27 R C 2.259 178.402 176.300 -0.261 0.000 1.119 27 R CA 0.879 56.831 56.100 -0.246 0.000 0.970 27 R CB -0.048 30.092 30.300 -0.267 0.000 0.864 27 R HN 0.253 nan 8.270 nan 0.000 0.440 28 Q N 0.500 120.114 119.800 -0.310 0.000 2.167 28 Q HA -0.071 4.267 4.340 -0.004 0.000 0.202 28 Q C 1.860 177.750 176.000 -0.184 0.000 0.970 28 Q CA 1.026 56.682 55.803 -0.246 0.000 0.855 28 Q CB 0.072 28.686 28.738 -0.207 0.000 0.911 28 Q HN 0.404 nan 8.270 nan 0.000 0.438 29 L N -0.515 120.586 121.223 -0.203 0.000 2.612 29 L HA 0.121 4.459 4.340 -0.004 0.000 0.230 29 L C 0.991 177.774 176.870 -0.146 0.000 1.140 29 L CA 0.460 55.197 54.840 -0.172 0.000 0.896 29 L CB -0.239 41.698 42.059 -0.203 0.000 1.065 29 L HN 0.324 nan 8.230 nan 0.000 0.447 30 G N -0.027 108.687 108.800 -0.143 0.000 2.157 30 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.239 30 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.239 30 G C 0.124 174.958 174.900 -0.110 0.000 0.982 30 G CA -0.032 44.999 45.100 -0.114 0.000 0.650 30 G HN 0.117 nan 8.290 nan 0.000 0.527 31 V N 0.760 120.595 119.914 -0.133 0.000 2.481 31 V HA 0.492 4.609 4.120 -0.004 0.000 0.286 31 V C 0.382 176.413 176.094 -0.105 0.000 1.042 31 V CA -0.334 61.896 62.300 -0.116 0.000 0.928 31 V CB 1.823 33.563 31.823 -0.137 0.000 0.986 31 V HN 0.285 nan 8.190 nan 0.000 0.462 32 D N 3.724 124.080 120.400 -0.074 0.000 2.508 32 D HA 0.461 5.099 4.640 -0.004 0.000 0.224 32 D C 0.060 176.332 176.300 -0.047 0.000 1.171 32 D CA 0.253 54.219 54.000 -0.057 0.000 1.006 32 D CB 0.218 40.995 40.800 -0.039 0.000 1.073 32 D HN 0.786 nan 8.370 nan 0.000 0.513 33 A N 3.382 126.166 122.820 -0.059 0.000 2.380 33 A HA 0.702 5.020 4.320 -0.004 0.000 0.315 33 A C -0.785 176.791 177.584 -0.013 0.000 1.101 33 A CA -0.799 51.216 52.037 -0.037 0.000 0.771 33 A CB 1.619 20.575 19.000 -0.074 0.000 1.287 33 A HN 0.474 nan 8.150 nan 0.000 0.436 34 Q N 0.815 120.631 119.800 0.027 0.000 2.271 34 Q HA 0.599 4.936 4.340 -0.004 0.000 0.268 34 Q C -0.934 175.120 176.000 0.091 0.000 1.021 34 Q CA -0.712 55.121 55.803 0.049 0.000 0.802 34 Q CB 1.990 30.756 28.738 0.047 0.000 1.282 34 Q HN 1.177 nan 8.270 nan 0.000 0.431 35 A N 2.717 125.596 122.820 0.100 0.000 2.401 35 A HA 0.617 4.935 4.320 -0.004 0.000 0.259 35 A C -0.213 177.450 177.584 0.132 0.000 1.103 35 A CA -0.125 51.992 52.037 0.133 0.000 0.789 35 A CB 0.344 19.422 19.000 0.130 0.000 1.035 35 A HN 0.690 nan 8.150 nan 0.000 0.491 36 V N -1.425 118.593 119.914 0.174 0.000 3.130 36 V HA 0.977 5.094 4.120 -0.004 0.000 0.310 36 V C -0.098 176.073 176.094 0.127 0.000 1.158 36 V CA -0.449 61.925 62.300 0.125 0.000 1.029 36 V CB 1.300 33.180 31.823 0.096 0.000 1.057 36 V HN 1.768 nan 8.190 nan 0.000 0.436 37 A N 1.199 124.048 122.820 0.048 0.000 2.380 37 A HA 0.840 5.158 4.320 -0.004 0.000 0.315 37 A C 0.087 177.638 177.584 -0.054 0.000 1.101 37 A CA -0.826 51.225 52.037 0.023 0.000 0.771 37 A CB 1.709 20.724 19.000 0.025 0.000 1.287 37 A HN 1.065 nan 8.150 nan 0.000 0.436 38 L N 1.145 122.323 121.223 -0.075 0.000 2.591 38 L HA 0.344 4.682 4.340 -0.004 0.000 0.228 38 L C 1.043 177.880 176.870 -0.055 0.000 1.133 38 L CA 0.733 55.503 54.840 -0.116 0.000 0.880 38 L CB -0.323 41.658 42.059 -0.129 0.000 1.033 38 L HN 0.883 nan 8.230 nan 0.000 0.450 39 G N -1.466 107.318 108.800 -0.026 0.000 2.495 39 G HA2 0.177 4.135 3.960 -0.004 0.000 0.294 39 G HA3 0.177 4.135 3.960 -0.004 0.000 0.294 39 G C -1.361 173.545 174.900 0.011 0.000 1.397 39 G CA -0.738 44.361 45.100 -0.003 0.000 0.790 39 G HN -0.177 nan 8.290 nan 0.000 0.486 40 N N 0.777 119.489 118.700 0.020 0.000 2.503 40 N HA 0.397 5.134 4.740 -0.004 0.000 0.267 40 N C -2.340 173.193 175.510 0.039 0.000 1.214 40 N CA -0.586 52.481 53.050 0.029 0.000 0.959 40 N CB 0.910 39.415 38.487 0.030 0.000 1.142 40 N HN 0.164 nan 8.380 nan 0.000 0.455 41 P HA 0.035 nan 4.420 nan 0.000 0.268 41 P C 0.012 177.350 177.300 0.063 0.000 1.205 41 P CA -0.161 62.974 63.100 0.058 0.000 0.771 41 P CB 0.485 32.225 31.700 0.068 0.000 0.858 42 N N 1.453 120.194 118.700 0.069 0.000 2.364 42 N HA 0.058 4.795 4.740 -0.004 0.000 0.264 42 N C 0.572 176.130 175.510 0.079 0.000 1.263 42 N CA -0.679 52.413 53.050 0.069 0.000 0.959 42 N CB 0.651 39.180 38.487 0.070 0.000 1.204 42 N HN 0.274 nan 8.380 nan 0.000 0.550 43 E N 0.293 120.537 120.200 0.073 0.000 2.110 43 E HA -0.238 4.110 4.350 -0.004 0.000 0.193 43 E C 1.536 178.204 176.600 0.114 0.000 0.988 43 E CA 1.139 57.590 56.400 0.085 0.000 0.804 43 E CB -0.339 29.396 29.700 0.060 0.000 0.745 43 E HN 0.729 nan 8.360 nan 0.000 0.458 44 E N 0.303 120.556 120.200 0.088 0.000 2.051 44 E HA -0.140 4.208 4.350 -0.004 0.000 0.192 44 E C 1.766 178.476 176.600 0.183 0.000 0.991 44 E CA 1.600 58.056 56.400 0.094 0.000 0.799 44 E CB 0.113 29.841 29.700 0.048 0.000 0.748 44 E HN 0.101 nan 8.360 nan 0.000 0.449 45 T N 0.549 115.192 114.554 0.148 0.000 2.867 45 T HA -0.064 4.283 4.350 -0.004 0.000 0.268 45 T C 1.775 176.580 174.700 0.176 0.000 1.057 45 T CA 0.982 63.177 62.100 0.158 0.000 1.136 45 T CB -0.185 68.749 68.868 0.111 0.000 0.874 45 T HN 0.316 nan 8.240 nan 0.000 0.466 46 A N 1.154 124.071 122.820 0.162 0.000 1.902 46 A HA -0.037 4.281 4.320 -0.004 0.000 0.217 46 A C 1.978 179.669 177.584 0.179 0.000 1.181 46 A CA 1.308 53.432 52.037 0.145 0.000 0.623 46 A CB -0.961 18.112 19.000 0.122 0.000 0.818 46 A HN 0.519 nan 8.150 nan 0.000 0.443 47 F N 0.885 120.893 119.950 0.096 0.000 2.095 47 F HA -0.182 4.343 4.527 -0.004 0.000 0.298 47 F C 2.154 178.081 175.800 0.212 0.000 1.104 47 F CA 2.107 60.178 58.000 0.118 0.000 1.232 47 F CB -0.322 38.715 39.000 0.062 0.000 0.987 47 F HN 0.036 nan 8.300 nan 0.000 0.475 48 V N 1.125 121.231 119.914 0.320 0.000 2.261 48 V HA -0.324 3.794 4.120 -0.004 0.000 0.246 48 V C 2.535 178.815 176.094 0.311 0.000 1.047 48 V CA 2.115 64.640 62.300 0.374 0.000 1.015 48 V CB -0.926 31.129 31.823 0.386 0.000 0.642 48 V HN 0.409 nan 8.190 nan 0.000 0.446 49 L N 0.229 121.574 121.223 0.204 0.000 2.013 49 L HA -0.275 4.063 4.340 -0.004 0.000 0.212 49 L C 2.429 179.370 176.870 0.118 0.000 1.073 49 L CA 2.413 57.348 54.840 0.159 0.000 0.753 49 L CB -0.792 41.333 42.059 0.110 0.000 0.890 49 L HN 0.461 nan 8.230 nan 0.000 0.432 50 D N -0.968 119.459 120.400 0.045 0.000 2.097 50 D HA -0.284 4.354 4.640 -0.004 0.000 0.195 50 D C 2.147 178.386 176.300 -0.102 0.000 0.989 50 D CA 1.219 55.199 54.000 -0.033 0.000 0.827 50 D CB -0.173 40.587 40.800 -0.067 0.000 0.966 50 D HN 0.268 nan 8.370 nan 0.000 0.456 51 Y N -0.455 119.657 120.300 -0.314 0.000 2.081 51 Y HA -0.225 4.322 4.550 -0.004 0.000 0.280 51 Y C 1.344 176.944 175.900 -0.500 0.000 1.163 51 Y CA 1.781 59.590 58.100 -0.485 0.000 1.135 51 Y CB -0.243 37.848 38.460 -0.616 0.000 0.970 51 Y HN 0.028 nan 8.280 nan 0.000 0.498 52 F N -0.031 119.988 119.950 0.116 0.000 2.692 52 F HA 0.281 4.805 4.527 -0.004 0.000 0.303 52 F C 1.591 177.382 175.800 -0.014 0.000 1.114 52 F CA 0.467 58.496 58.000 0.050 0.000 1.361 52 F CB -0.122 38.912 39.000 0.057 0.000 1.063 52 F HN 0.129 nan 8.300 nan 0.000 0.550 53 G N 2.159 110.991 108.800 0.053 0.000 2.305 53 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.287 53 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.287 53 G C 0.124 175.059 174.900 0.058 0.000 1.036 53 G CA 0.575 45.688 45.100 0.022 0.000 0.887 53 G HN 0.544 nan 8.290 nan 0.000 0.505 54 I N -3.852 116.771 120.570 0.089 0.000 2.693 54 I HA 0.687 4.855 4.170 -0.004 0.000 0.303 54 I C 0.089 176.246 176.117 0.068 0.000 1.025 54 I CA -1.488 59.859 61.300 0.078 0.000 1.086 54 I CB 1.579 39.633 38.000 0.089 0.000 1.268 54 I HN 0.023 nan 8.210 nan 0.000 0.440 55 Q N 2.696 122.530 119.800 0.058 0.000 2.259 55 Q HA 0.568 4.906 4.340 -0.004 0.000 0.246 55 Q C -0.052 175.982 176.000 0.057 0.000 0.920 55 Q CA -0.781 55.053 55.803 0.052 0.000 0.895 55 Q CB 1.810 30.574 28.738 0.043 0.000 1.220 55 Q HN 0.840 nan 8.270 nan 0.000 0.439 56 A N 3.280 126.133 122.820 0.054 0.000 2.445 56 A HA 0.346 4.664 4.320 -0.004 0.000 0.242 56 A C -2.094 175.521 177.584 0.052 0.000 1.075 56 A CA -1.022 51.049 52.037 0.056 0.000 0.777 56 A CB -0.428 18.603 19.000 0.052 0.000 1.013 56 A HN 0.457 nan 8.150 nan 0.000 0.493 57 P HA 0.253 nan 4.420 nan 0.000 0.269 57 P C -2.471 174.855 177.300 0.043 0.000 1.217 57 P CA -0.623 62.511 63.100 0.058 0.000 0.783 57 P CB -0.273 31.469 31.700 0.071 0.000 0.898 58 P HA 0.050 nan 4.420 nan 0.000 0.271 58 P C -0.792 176.516 177.300 0.014 0.000 1.216 58 P CA 0.054 63.169 63.100 0.024 0.000 0.776 58 P CB 0.364 32.078 31.700 0.023 0.000 0.881 59 V N 4.340 124.255 119.914 0.003 0.000 2.461 59 V HA 0.287 4.405 4.120 -0.004 0.000 0.275 59 V C 0.692 176.766 176.094 -0.034 0.000 1.047 59 V CA -0.133 62.158 62.300 -0.015 0.000 0.955 59 V CB 0.967 32.785 31.823 -0.009 0.000 0.988 59 V HN 0.412 nan 8.190 nan 0.000 0.471 60 V N 3.440 123.313 119.914 -0.068 0.000 3.113 60 V HA 0.768 4.886 4.120 -0.004 0.000 0.316 60 V C 0.069 176.089 176.094 -0.124 0.000 1.125 60 V CA -0.621 61.625 62.300 -0.090 0.000 1.026 60 V CB 2.523 34.281 31.823 -0.108 0.000 1.080 60 V HN 0.627 nan 8.190 nan 0.000 0.444 61 K N 0.444 120.777 120.400 -0.113 0.000 2.538 61 K HA 0.349 4.667 4.320 -0.004 0.000 0.215 61 K C 0.289 176.820 176.600 -0.116 0.000 1.345 61 K CA 0.764 56.984 56.287 -0.111 0.000 0.985 61 K CB 1.224 33.684 32.500 -0.066 0.000 1.116 61 K HN 0.798 nan 8.250 nan 0.000 0.582 62 S N 0.038 115.676 115.700 -0.105 0.000 2.720 62 S HA 0.555 5.023 4.470 -0.004 0.000 0.278 62 S C 0.527 175.084 174.600 -0.072 0.000 1.172 62 S CA 0.014 58.164 58.200 -0.083 0.000 1.019 62 S CB 1.505 64.675 63.200 -0.050 0.000 1.049 62 S HN 0.155 nan 8.310 nan 0.000 0.483 63 A N 4.307 127.087 122.820 -0.067 0.000 1.865 63 A HA -0.146 4.171 4.320 -0.004 0.000 0.217 63 A C 1.917 179.499 177.584 -0.003 0.000 1.191 63 A CA 1.961 53.988 52.037 -0.016 0.000 0.623 63 A CB -0.938 18.084 19.000 0.036 0.000 0.826 63 A HN 0.906 nan 8.150 nan 0.000 0.444 64 Q N -0.681 119.114 119.800 -0.008 0.000 2.096 64 Q HA -0.145 4.192 4.340 -0.004 0.000 0.204 64 Q C 2.410 178.406 176.000 -0.007 0.000 0.982 64 Q CA 1.488 57.288 55.803 -0.004 0.000 0.850 64 Q CB -0.460 28.274 28.738 -0.007 0.000 0.901 64 Q HN 0.699 nan 8.270 nan 0.000 0.422 65 A N 1.342 124.153 122.820 -0.015 0.000 1.940 65 A HA -0.192 4.125 4.320 -0.004 0.000 0.219 65 A C 1.770 179.348 177.584 -0.010 0.000 1.176 65 A CA 1.337 53.366 52.037 -0.015 0.000 0.631 65 A CB -0.236 18.751 19.000 -0.022 0.000 0.814 65 A HN 0.187 nan 8.150 nan 0.000 0.446 66 E N -0.902 119.292 120.200 -0.011 0.000 2.511 66 E HA 0.148 4.496 4.350 -0.004 0.000 0.196 66 E C 1.129 177.733 176.600 0.007 0.000 1.066 66 E CA 0.618 57.017 56.400 -0.002 0.000 0.871 66 E CB -0.551 29.148 29.700 -0.002 0.000 0.863 66 E HN 0.811 nan 8.360 nan 0.000 0.520 67 G N 1.237 110.041 108.800 0.006 0.000 2.246 67 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.273 67 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.273 67 G C 0.194 175.104 174.900 0.017 0.000 1.055 67 G CA 0.364 45.470 45.100 0.009 0.000 0.851 67 G HN 0.471 nan 8.290 nan 0.000 0.500 68 A N -0.704 122.131 122.820 0.025 0.000 2.318 68 A HA 0.826 5.144 4.320 -0.004 0.000 0.324 68 A C 0.895 178.502 177.584 0.038 0.000 1.170 68 A CA -0.213 51.847 52.037 0.039 0.000 0.810 68 A CB 1.009 20.048 19.000 0.065 0.000 1.198 68 A HN 0.235 nan 8.150 nan 0.000 0.484 69 K N 0.568 120.988 120.400 0.033 0.000 2.334 69 K HA 0.097 4.414 4.320 -0.004 0.000 0.195 69 K C -0.113 176.508 176.600 0.035 0.000 1.045 69 K CA 0.686 56.990 56.287 0.028 0.000 1.004 69 K CB 0.443 32.954 32.500 0.019 0.000 0.837 69 K HN 0.784 nan 8.250 nan 0.000 0.510 70 Q N 1.282 121.108 119.800 0.044 0.000 2.340 70 Q HA 0.343 4.680 4.340 -0.004 0.000 0.268 70 Q C -0.997 175.042 176.000 0.064 0.000 1.031 70 Q CA -0.744 55.087 55.803 0.046 0.000 0.804 70 Q CB 2.704 31.462 28.738 0.033 0.000 1.286 70 Q HN -0.050 nan 8.270 nan 0.000 0.448 71 V N -0.376 119.572 119.914 0.055 0.000 3.001 71 V HA 0.726 4.844 4.120 -0.004 0.000 0.314 71 V C -0.745 175.312 176.094 -0.062 0.000 1.099 71 V CA -0.916 61.397 62.300 0.022 0.000 0.989 71 V CB 1.986 33.854 31.823 0.075 0.000 1.040 71 V HN 0.726 nan 8.190 nan 0.000 0.434 72 I N 3.272 123.748 120.570 -0.157 0.000 2.418 72 I HA 0.455 4.622 4.170 -0.004 0.000 0.287 72 I C -0.712 175.227 176.117 -0.296 0.000 1.008 72 I CA -0.505 60.738 61.300 -0.096 0.000 1.104 72 I CB 1.860 39.906 38.000 0.076 0.000 1.264 72 I HN 0.491 nan 8.210 nan 0.000 0.438 73 L N 6.023 127.089 121.223 -0.262 0.000 2.307 73 L HA 0.573 4.910 4.340 -0.004 0.000 0.282 73 L C 0.205 176.961 176.870 -0.190 0.000 1.051 73 L CA -0.452 54.181 54.840 -0.346 0.000 0.804 73 L CB 1.577 43.339 42.059 -0.496 0.000 1.197 73 L HN 0.587 nan 8.230 nan 0.000 0.431 74 T N -2.435 112.109 114.554 -0.018 0.000 2.893 74 T HA 0.369 4.717 4.350 -0.004 0.000 0.291 74 T C 0.031 174.887 174.700 0.259 0.000 1.028 74 T CA -0.552 61.576 62.100 0.046 0.000 0.995 74 T CB 1.923 70.820 68.868 0.048 0.000 1.051 74 T HN 0.706 nan 8.240 nan 0.000 0.470 75 D N 0.884 121.433 120.400 0.248 0.000 3.012 75 D HA -0.214 4.424 4.640 -0.004 0.000 0.222 75 D C -0.025 176.593 176.300 0.529 0.000 1.167 75 D CA 2.374 56.638 54.000 0.441 0.000 0.854 75 D CB -1.588 39.425 40.800 0.355 0.000 1.107 75 D HN 1.237 nan 8.370 nan 0.000 0.421 76 H N -2.818 116.343 119.070 0.153 0.000 2.938 76 H HA 0.333 4.886 4.556 -0.004 0.000 0.273 76 H C 0.061 175.400 175.328 0.018 0.000 1.380 76 H CA -0.114 55.948 56.048 0.023 0.000 1.314 76 H CB -0.169 29.642 29.762 0.082 0.000 1.880 76 H HN 0.102 nan 8.280 nan 0.000 0.489 77 N N -0.382 118.237 118.700 -0.135 0.000 2.113 77 N HA 0.042 4.780 4.740 -0.004 0.000 0.236 77 N C -0.867 174.805 175.510 0.269 0.000 1.263 77 N CA -0.337 52.625 53.050 -0.147 0.000 0.831 77 N CB 0.795 39.003 38.487 -0.464 0.000 1.259 77 N HN 0.475 nan 8.380 nan 0.000 0.469 78 E N 0.568 120.881 120.200 0.190 0.000 2.417 78 E HA -0.013 4.334 4.350 -0.004 0.000 0.261 78 E C -0.202 176.659 176.600 0.435 0.000 1.000 78 E CA -0.275 56.264 56.400 0.231 0.000 0.919 78 E CB 0.417 30.151 29.700 0.056 0.000 0.955 78 E HN 0.194 nan 8.360 nan 0.000 0.455 79 F N 2.097 122.130 119.950 0.138 0.000 2.161 79 F HA -0.200 4.324 4.527 -0.004 0.000 0.300 79 F C 2.197 178.055 175.800 0.097 0.000 1.089 79 F CA 1.334 59.409 58.000 0.124 0.000 1.282 79 F CB -0.717 38.324 39.000 0.068 0.000 1.010 79 F HN 0.466 nan 8.300 nan 0.000 0.485 80 Q N -0.221 119.721 119.800 0.237 0.000 2.364 80 Q HA -0.162 4.175 4.340 -0.004 0.000 0.209 80 Q C 1.628 177.678 176.000 0.084 0.000 0.977 80 Q CA 1.167 57.041 55.803 0.119 0.000 0.885 80 Q CB -0.718 28.049 28.738 0.049 0.000 0.941 80 Q HN 0.499 nan 8.270 nan 0.000 0.464 81 Q N -0.458 119.414 119.800 0.119 0.000 2.408 81 Q HA 0.194 4.532 4.340 -0.004 0.000 0.205 81 Q C 0.552 176.627 176.000 0.125 0.000 0.919 81 Q CA -0.008 55.840 55.803 0.075 0.000 0.932 81 Q CB 0.586 29.346 28.738 0.038 0.000 1.058 81 Q HN 0.216 nan 8.270 nan 0.000 0.517 82 S N -0.157 115.696 115.700 0.254 0.000 2.623 82 S HA 0.336 4.804 4.470 -0.004 0.000 0.278 82 S C 0.104 174.787 174.600 0.138 0.000 1.148 82 S CA -0.746 57.652 58.200 0.329 0.000 1.028 82 S CB 0.337 63.813 63.200 0.460 0.000 1.145 82 S HN 0.270 nan 8.310 nan 0.000 0.523 83 I N 1.597 122.239 120.570 0.121 0.000 2.813 83 I HA 0.169 4.337 4.170 -0.004 0.000 0.287 83 I C 1.526 177.610 176.117 -0.056 0.000 1.196 83 I CA 0.121 61.354 61.300 -0.112 0.000 1.421 83 I CB 0.881 38.682 38.000 -0.332 0.000 1.365 83 I HN 0.812 nan 8.210 nan 0.000 0.591 84 A N 4.902 127.681 122.820 -0.069 0.000 1.915 84 A HA -0.252 4.066 4.320 -0.004 0.000 0.220 84 A C 1.304 178.863 177.584 -0.042 0.000 1.198 84 A CA 2.240 54.253 52.037 -0.041 0.000 0.647 84 A CB -0.643 18.333 19.000 -0.040 0.000 0.825 84 A HN 0.893 nan 8.150 nan 0.000 0.456 85 D N -0.892 119.475 120.400 -0.054 0.000 2.706 85 D HA 0.163 4.800 4.640 -0.004 0.000 0.236 85 D C 0.843 177.094 176.300 -0.080 0.000 1.231 85 D CA -0.411 53.558 54.000 -0.051 0.000 0.828 85 D CB -0.363 40.415 40.800 -0.037 0.000 1.015 85 D HN 0.277 nan 8.370 nan 0.000 0.484 86 I N 0.980 121.470 120.570 -0.134 0.000 2.335 86 I HA -0.216 3.952 4.170 -0.004 0.000 0.251 86 I C 1.939 177.835 176.117 -0.369 0.000 1.129 86 I CA 1.290 62.431 61.300 -0.265 0.000 1.402 86 I CB 0.012 37.730 38.000 -0.471 0.000 1.069 86 I HN -0.076 nan 8.210 nan 0.000 0.424 87 R N 0.080 120.427 120.500 -0.255 0.000 2.235 87 R HA -0.059 4.278 4.340 -0.004 0.000 0.213 87 R C 1.485 177.760 176.300 -0.043 0.000 1.059 87 R CA 0.826 56.867 56.100 -0.098 0.000 0.997 87 R CB -0.160 30.165 30.300 0.040 0.000 0.884 87 R HN 0.371 nan 8.270 nan 0.000 0.462 88 E N 0.190 120.359 120.200 -0.051 0.000 2.400 88 E HA -0.000 4.347 4.350 -0.004 0.000 0.195 88 E C 1.016 177.605 176.600 -0.018 0.000 1.012 88 E CA 0.384 56.770 56.400 -0.022 0.000 0.875 88 E CB 0.298 29.988 29.700 -0.017 0.000 0.859 88 E HN 0.173 nan 8.360 nan 0.000 0.498 89 V N -1.599 118.298 119.914 -0.028 0.000 3.284 89 V HA 0.454 4.572 4.120 -0.004 0.000 0.309 89 V C 0.095 176.182 176.094 -0.011 0.000 1.190 89 V CA -1.115 61.181 62.300 -0.006 0.000 1.038 89 V CB 1.891 33.727 31.823 0.022 0.000 1.198 89 V HN -0.111 nan 8.190 nan 0.000 0.465 90 E N 0.059 120.264 120.200 0.009 0.000 2.151 90 E HA 0.516 4.864 4.350 -0.004 0.000 0.275 90 E C -1.513 175.103 176.600 0.025 0.000 0.936 90 E CA -0.699 55.709 56.400 0.013 0.000 0.777 90 E CB 1.997 31.709 29.700 0.020 0.000 1.108 90 E HN 0.617 nan 8.360 nan 0.000 0.401 91 V N 6.437 126.370 119.914 0.032 0.000 2.353 91 V HA 0.018 4.136 4.120 -0.004 0.000 0.264 91 V C 1.243 177.397 176.094 0.100 0.000 1.049 91 V CA -0.135 62.208 62.300 0.072 0.000 0.896 91 V CB 0.757 32.667 31.823 0.145 0.000 1.025 91 V HN 0.704 nan 8.190 nan 0.000 0.475 92 V N 1.800 121.765 119.914 0.085 0.000 2.878 92 V HA 0.287 4.405 4.120 -0.004 0.000 0.250 92 V C 0.625 176.807 176.094 0.148 0.000 1.075 92 V CA 0.770 63.129 62.300 0.099 0.000 1.096 92 V CB -0.424 31.441 31.823 0.071 0.000 0.724 92 V HN 0.814 nan 8.190 nan 0.000 0.467 93 E N -0.782 119.507 120.200 0.148 0.000 2.413 93 E HA 0.737 5.085 4.350 -0.004 0.000 0.277 93 E C -1.898 174.758 176.600 0.094 0.000 0.958 93 E CA -0.660 55.860 56.400 0.200 0.000 0.779 93 E CB 3.186 33.080 29.700 0.324 0.000 1.278 93 E HN 0.036 nan 8.360 nan 0.000 0.456 94 V N 1.413 121.337 119.914 0.016 0.000 2.711 94 V HA 0.341 4.459 4.120 -0.004 0.000 0.304 94 V C -1.074 174.905 176.094 -0.191 0.000 1.097 94 V CA -0.795 61.427 62.300 -0.130 0.000 0.906 94 V CB 2.026 33.701 31.823 -0.246 0.000 1.015 94 V HN 0.438 nan 8.190 nan 0.000 0.427 95 V N 3.697 123.476 119.914 -0.224 0.000 2.409 95 V HA 0.720 4.838 4.120 -0.004 0.000 0.290 95 V C -0.862 175.156 176.094 -0.127 0.000 1.017 95 V CA -0.148 62.004 62.300 -0.246 0.000 0.841 95 V CB 1.664 33.214 31.823 -0.454 0.000 1.003 95 V HN 1.009 nan 8.190 nan 0.000 0.426 96 D N 1.688 122.046 120.400 -0.071 0.000 2.615 96 D HA 0.432 5.070 4.640 -0.004 0.000 0.267 96 D C -0.198 176.172 176.300 0.116 0.000 1.236 96 D CA -0.442 53.606 54.000 0.079 0.000 0.839 96 D CB 1.720 42.549 40.800 0.049 0.000 1.380 96 D HN 0.759 nan 8.370 nan 0.000 0.433 97 H N -1.536 117.500 119.070 -0.057 0.000 2.575 97 H HA 0.485 5.038 4.556 -0.004 0.000 0.256 97 H C -0.488 174.674 175.328 -0.277 0.000 1.162 97 H CA -0.559 55.386 56.048 -0.171 0.000 0.969 97 H CB -0.090 29.553 29.762 -0.198 0.000 1.796 97 H HN 0.088 nan 8.280 nan 0.000 0.607 98 H N 0.369 119.342 119.070 -0.161 0.000 2.676 98 H HA 0.407 4.961 4.556 -0.004 0.000 0.352 98 H C 0.092 175.355 175.328 -0.109 0.000 1.193 98 H CA -1.281 54.661 56.048 -0.177 0.000 1.243 98 H CB 1.000 30.665 29.762 -0.162 0.000 1.751 98 H HN 0.359 nan 8.280 nan 0.000 0.567 99 R N -0.221 120.313 120.500 0.057 0.000 2.827 99 R HA 0.336 4.674 4.340 -0.004 0.000 0.269 99 R C -1.072 175.220 176.300 -0.014 0.000 1.048 99 R CA -0.424 55.681 56.100 0.007 0.000 1.173 99 R CB -0.147 30.161 30.300 0.013 0.000 1.070 99 R HN 0.255 nan 8.270 nan 0.000 0.498 100 V N 0.575 120.465 119.914 -0.040 0.000 2.427 100 V HA 0.811 4.928 4.120 -0.004 0.000 0.286 100 V C -0.104 175.975 176.094 -0.025 0.000 1.034 100 V CA 0.209 62.471 62.300 -0.064 0.000 0.893 100 V CB 0.849 32.615 31.823 -0.094 0.000 0.982 100 V HN 1.056 nan 8.190 nan 0.000 0.452 101 A N 3.508 126.323 122.820 -0.010 0.000 2.597 101 A HA 0.626 4.944 4.320 -0.004 0.000 0.292 101 A C -0.012 177.560 177.584 -0.020 0.000 1.057 101 A CA -0.534 51.496 52.037 -0.012 0.000 0.674 101 A CB 0.619 19.607 19.000 -0.021 0.000 1.278 101 A HN 0.927 nan 8.150 nan 0.000 0.416 102 N N -1.373 117.278 118.700 -0.080 0.000 2.716 102 N HA -0.210 4.527 4.740 -0.004 0.000 0.250 102 N C -0.831 174.422 175.510 -0.429 0.000 1.033 102 N CA 1.790 54.724 53.050 -0.193 0.000 0.727 102 N CB -1.168 37.259 38.487 -0.099 0.000 0.950 102 N HN 0.878 nan 8.380 nan 0.000 0.541 103 F N 0.600 120.239 119.950 -0.518 0.000 2.556 103 F HA 0.599 5.124 4.527 -0.004 0.000 0.314 103 F C -0.519 175.017 175.800 -0.440 0.000 1.106 103 F CA -0.724 56.908 58.000 -0.614 0.000 0.911 103 F CB 1.726 40.608 39.000 -0.197 0.000 1.190 103 F HN 0.018 nan 8.300 nan 0.000 0.448 104 E N 3.272 122.764 120.200 -1.179 0.000 2.363 104 E HA 0.424 4.771 4.350 -0.004 0.000 0.281 104 E C -1.840 174.459 176.600 -0.501 0.000 0.953 104 E CA -0.656 55.375 56.400 -0.615 0.000 0.778 104 E CB 2.111 31.593 29.700 -0.364 0.000 1.220 104 E HN 0.736 nan 8.360 nan 0.000 0.431 105 T N -0.364 114.018 114.554 -0.286 0.000 2.916 105 T HA 0.708 5.056 4.350 -0.004 0.000 0.292 105 T C 0.548 175.214 174.700 -0.056 0.000 1.055 105 T CA -0.066 61.950 62.100 -0.141 0.000 1.009 105 T CB 1.709 70.537 68.868 -0.066 0.000 1.118 105 T HN 0.407 nan 8.240 nan 0.000 0.497 106 A N 1.711 124.516 122.820 -0.024 0.000 2.030 106 A HA 0.300 4.617 4.320 -0.004 0.000 0.215 106 A C 0.962 178.547 177.584 0.002 0.000 1.164 106 A CA 0.263 52.295 52.037 -0.009 0.000 0.697 106 A CB -0.368 18.631 19.000 -0.002 0.000 0.827 106 A HN 0.792 nan 8.150 nan 0.000 0.457 107 N N -0.746 117.961 118.700 0.012 0.000 2.545 107 N HA 0.477 5.214 4.740 -0.004 0.000 0.289 107 N C -3.081 172.451 175.510 0.038 0.000 1.279 107 N CA -1.499 51.565 53.050 0.023 0.000 0.824 107 N CB 0.401 38.903 38.487 0.025 0.000 1.395 107 N HN -0.123 nan 8.380 nan 0.000 0.526 108 P HA 0.299 nan 4.420 nan 0.000 0.272 108 P C -0.528 176.817 177.300 0.074 0.000 1.240 108 P CA -0.136 62.997 63.100 0.054 0.000 0.791 108 P CB 0.616 32.344 31.700 0.046 0.000 0.978 109 L N -1.986 119.294 121.223 0.094 0.000 2.801 109 L HA 0.610 4.948 4.340 -0.004 0.000 0.264 109 L C -1.202 175.759 176.870 0.152 0.000 1.086 109 L CA -1.138 53.779 54.840 0.127 0.000 0.920 109 L CB 1.102 43.248 42.059 0.146 0.000 1.529 109 L HN 0.195 nan 8.230 nan 0.000 0.399 113 L N 3.279 124.396 121.223 -0.176 0.000 2.346 113 L HA 0.680 5.017 4.340 -0.004 0.000 0.276 113 L C -0.196 176.620 176.870 -0.091 0.000 1.006 113 L CA -0.865 53.902 54.840 -0.122 0.000 0.817 113 L CB 2.254 44.237 42.059 -0.126 0.000 1.272 113 L HN 0.592 nan 8.230 nan 0.000 0.421 114 E N 3.497 123.658 120.200 -0.065 0.000 2.308 114 E HA 0.270 4.617 4.350 -0.004 0.000 0.275 114 E C -2.464 174.107 176.600 -0.049 0.000 0.890 114 E CA -1.684 54.673 56.400 -0.071 0.000 0.754 114 E CB 2.762 32.401 29.700 -0.101 0.000 1.207 114 E HN 0.338 nan 8.360 nan 0.000 0.426 115 P HA 0.016 nan 4.420 nan 0.000 0.225 115 P C 0.001 177.304 177.300 0.003 0.000 1.768 115 P CA 0.110 63.208 63.100 -0.003 0.000 0.943 115 P CB -0.282 31.431 31.700 0.023 0.000 1.936 116 V N -2.111 117.778 119.914 -0.042 0.000 3.284 116 V HA 0.755 4.873 4.120 -0.004 0.000 0.309 116 V C 1.798 177.922 176.094 0.049 0.000 1.190 116 V CA -0.079 62.169 62.300 -0.087 0.000 1.038 116 V CB 0.257 31.929 31.823 -0.252 0.000 1.198 116 V HN 0.106 nan 8.190 nan 0.000 0.465 117 G N 0.373 109.184 108.800 0.019 0.000 2.448 117 G HA2 0.183 4.141 3.960 -0.004 0.000 0.219 117 G HA3 0.183 4.141 3.960 -0.004 0.000 0.219 117 G C 0.602 175.436 174.900 -0.110 0.000 1.127 117 G CA 1.104 46.222 45.100 0.029 0.000 0.766 117 G HN 1.525 nan 8.290 nan 0.000 0.552 118 S N -2.813 112.628 115.700 -0.431 0.000 2.570 118 S HA 0.652 5.120 4.470 -0.004 0.000 0.270 118 S C 0.632 174.728 174.600 -0.840 0.000 1.149 118 S CA 0.243 57.980 58.200 -0.772 0.000 0.837 118 S CB 1.451 64.490 63.200 -0.268 0.000 1.124 118 S HN 0.586 nan 8.310 nan 0.000 0.465 119 A N 1.623 124.016 122.820 -0.712 0.000 1.968 119 A HA 0.131 4.448 4.320 -0.004 0.000 0.217 119 A C 2.083 179.585 177.584 -0.136 0.000 1.169 119 A CA 1.727 53.608 52.037 -0.260 0.000 0.638 119 A CB -1.279 17.726 19.000 0.008 0.000 0.812 119 A HN 0.889 nan 8.150 nan 0.000 0.446 120 S N 0.239 115.870 115.700 -0.115 0.000 2.399 120 S HA -0.117 4.351 4.470 -0.004 0.000 0.231 120 S C 2.237 176.824 174.600 -0.022 0.000 1.022 120 S CA 1.407 59.582 58.200 -0.043 0.000 0.983 120 S CB -0.245 62.924 63.200 -0.051 0.000 0.803 120 S HN 0.649 nan 8.310 nan 0.000 0.480 121 S N 1.559 117.212 115.700 -0.079 0.000 2.382 121 S HA -0.004 4.464 4.470 -0.004 0.000 0.228 121 S C 1.754 176.388 174.600 0.058 0.000 1.027 121 S CA 1.008 59.193 58.200 -0.025 0.000 0.991 121 S CB -0.366 62.779 63.200 -0.091 0.000 0.823 121 S HN 0.458 nan 8.310 nan 0.000 0.469 122 I N 0.916 121.475 120.570 -0.019 0.000 2.202 122 I HA -0.119 4.049 4.170 -0.004 0.000 0.242 122 I C 2.170 178.323 176.117 0.059 0.000 1.091 122 I CA 0.844 62.141 61.300 -0.005 0.000 1.368 122 I CB -0.594 37.367 38.000 -0.065 0.000 1.058 122 I HN 0.129 nan 8.210 nan 0.000 0.410 123 V N 0.705 120.667 119.914 0.079 0.000 2.392 123 V HA -0.332 3.785 4.120 -0.004 0.000 0.249 123 V C 2.380 178.672 176.094 0.330 0.000 1.059 123 V CA 2.113 64.537 62.300 0.205 0.000 1.051 123 V CB -0.879 31.094 31.823 0.250 0.000 0.658 123 V HN 0.450 nan 8.190 nan 0.000 0.455 124 Y N 1.530 121.896 120.300 0.111 0.000 2.081 124 Y HA -0.283 4.265 4.550 -0.004 0.000 0.280 124 Y C 2.679 178.652 175.900 0.121 0.000 1.163 124 Y CA 1.946 60.084 58.100 0.064 0.000 1.135 124 Y CB -0.399 38.040 38.460 -0.034 0.000 0.970 124 Y HN 0.094 nan 8.280 nan 0.000 0.498 125 R N -0.041 120.395 120.500 -0.107 0.000 2.120 125 R HA -0.139 4.199 4.340 -0.004 0.000 0.234 125 R C 2.328 178.580 176.300 -0.080 0.000 1.123 125 R CA 1.648 57.631 56.100 -0.196 0.000 0.975 125 R CB -0.449 29.825 30.300 -0.044 0.000 0.866 125 R HN 0.422 nan 8.270 nan 0.000 0.446 126 L N -0.869 120.380 121.223 0.045 0.000 2.141 126 L HA -0.193 4.144 4.340 -0.004 0.000 0.209 126 L C 2.000 178.893 176.870 0.039 0.000 1.094 126 L CA 1.250 56.135 54.840 0.074 0.000 0.763 126 L CB -0.464 41.695 42.059 0.166 0.000 0.908 126 L HN 0.173 nan 8.230 nan 0.000 0.437 127 Y N 0.522 120.794 120.300 -0.047 0.000 2.114 127 Y HA -0.217 4.331 4.550 -0.004 0.000 0.284 127 Y C 2.718 178.555 175.900 -0.106 0.000 1.143 127 Y CA 1.302 59.372 58.100 -0.050 0.000 1.135 127 Y CB -0.139 38.295 38.460 -0.044 0.000 0.980 127 Y HN -0.020 nan 8.280 nan 0.000 0.499 128 K N 0.488 120.858 120.400 -0.050 0.000 2.032 128 K HA -0.203 4.115 4.320 -0.004 0.000 0.209 128 K C 1.873 178.435 176.600 -0.062 0.000 1.048 128 K CA 1.725 57.941 56.287 -0.117 0.000 0.927 128 K CB -0.563 31.768 32.500 -0.282 0.000 0.712 128 K HN 0.485 nan 8.250 nan 0.000 0.441 129 E N 0.533 120.699 120.200 -0.058 0.000 2.153 129 E HA -0.087 4.261 4.350 -0.004 0.000 0.194 129 E C 1.433 178.016 176.600 -0.029 0.000 0.988 129 E CA 0.595 56.976 56.400 -0.033 0.000 0.811 129 E CB 0.023 29.713 29.700 -0.016 0.000 0.746 129 E HN 0.276 nan 8.360 nan 0.000 0.466 130 N N -0.354 118.324 118.700 -0.037 0.000 2.336 130 N HA -0.003 4.735 4.740 -0.004 0.000 0.189 130 N C 0.721 176.210 175.510 -0.034 0.000 1.113 130 N CA 0.763 53.783 53.050 -0.051 0.000 0.858 130 N CB 1.198 39.628 38.487 -0.094 0.000 0.970 130 N HN 0.210 nan 8.380 nan 0.000 0.471 131 G N 0.990 109.782 108.800 -0.014 0.000 2.198 131 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.260 131 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.260 131 G C -0.026 174.889 174.900 0.026 0.000 1.025 131 G CA 0.148 45.250 45.100 0.003 0.000 0.769 131 G HN 0.166 nan 8.290 nan 0.000 0.507 132 V N 0.811 120.753 119.914 0.048 0.000 2.406 132 V HA 0.684 4.802 4.120 -0.004 0.000 0.272 132 V C 1.054 177.281 176.094 0.222 0.000 1.043 132 V CA -0.427 61.936 62.300 0.105 0.000 0.915 132 V CB 1.126 32.967 31.823 0.030 0.000 0.988 132 V HN 1.055 nan 8.190 nan 0.000 0.466 133 A N 6.358 129.283 122.820 0.174 0.000 2.498 133 A HA 0.526 4.844 4.320 -0.004 0.000 0.239 133 A C -0.104 177.584 177.584 0.174 0.000 1.068 133 A CA -0.090 52.033 52.037 0.143 0.000 0.766 133 A CB -0.074 18.984 19.000 0.097 0.000 1.003 133 A HN 0.788 nan 8.150 nan 0.000 0.497 134 I N 3.625 124.214 120.570 0.032 0.000 2.304 134 I HA 0.253 4.420 4.170 -0.004 0.000 0.291 134 I C -2.072 173.947 176.117 -0.164 0.000 1.018 134 I CA -1.812 59.386 61.300 -0.169 0.000 1.260 134 I CB 1.364 39.182 38.000 -0.304 0.000 1.390 134 I HN 0.440 nan 8.210 nan 0.000 0.475 135 P HA 0.098 nan 4.420 nan 0.000 0.272 135 P C 0.622 177.815 177.300 -0.177 0.000 1.223 135 P CA -0.529 62.467 63.100 -0.174 0.000 0.784 135 P CB 0.904 32.457 31.700 -0.245 0.000 0.923 136 K N 2.601 122.947 120.400 -0.089 0.000 2.034 136 K HA -0.250 4.067 4.320 -0.004 0.000 0.214 136 K C 1.700 178.238 176.600 -0.104 0.000 1.051 136 K CA 1.881 58.136 56.287 -0.054 0.000 0.931 136 K CB -0.158 32.362 32.500 0.033 0.000 0.715 136 K HN 0.549 nan 8.250 nan 0.000 0.446 137 E N 0.915 121.074 120.200 -0.067 0.000 2.153 137 E HA -0.202 4.146 4.350 -0.004 0.000 0.194 137 E C 2.000 178.406 176.600 -0.324 0.000 0.988 137 E CA 1.010 57.340 56.400 -0.116 0.000 0.811 137 E CB -0.313 29.402 29.700 0.025 0.000 0.746 137 E HN 0.362 nan 8.360 nan 0.000 0.466 138 I N 1.926 122.315 120.570 -0.302 0.000 2.315 138 I HA -0.124 4.044 4.170 -0.004 0.000 0.248 138 I C 2.652 178.536 176.117 -0.387 0.000 1.117 138 I CA 1.098 62.192 61.300 -0.342 0.000 1.404 138 I CB -1.414 36.310 38.000 -0.459 0.000 1.071 138 I HN 0.133 nan 8.210 nan 0.000 0.419 139 A N 1.081 123.665 122.820 -0.394 0.000 1.902 139 A HA -0.109 4.208 4.320 -0.004 0.000 0.217 139 A C 2.516 179.810 177.584 -0.484 0.000 1.181 139 A CA 1.869 53.685 52.037 -0.369 0.000 0.623 139 A CB -1.334 17.499 19.000 -0.278 0.000 0.818 139 A HN 0.412 nan 8.150 nan 0.000 0.443 140 G N -0.103 108.216 108.800 -0.801 0.000 2.446 140 G HA2 -0.006 3.951 3.960 -0.004 0.000 0.217 140 G HA3 -0.006 3.951 3.960 -0.004 0.000 0.217 140 G C 1.093 175.480 174.900 -0.856 0.000 1.168 140 G CA 1.581 45.781 45.100 -1.499 0.000 0.771 140 G HN 1.104 nan 8.290 nan 0.000 0.551 144 S N 0.494 116.209 115.700 0.025 0.000 2.368 144 S HA -0.036 4.431 4.470 -0.004 0.000 0.225 144 S C 1.708 176.353 174.600 0.076 0.000 1.030 144 S CA 1.635 59.929 58.200 0.156 0.000 0.999 144 S CB -0.789 62.542 63.200 0.219 0.000 0.844 144 S HN 0.710 nan 8.310 nan 0.000 0.459 145 G N 1.736 110.551 108.800 0.025 0.000 2.418 145 G HA2 -0.166 3.792 3.960 -0.004 0.000 0.217 145 G HA3 -0.166 3.792 3.960 -0.004 0.000 0.217 145 G C 1.391 176.295 174.900 0.005 0.000 1.158 145 G CA 0.953 46.066 45.100 0.021 0.000 0.771 145 G HN 0.429 nan 8.290 nan 0.000 0.545 146 L N 0.861 122.069 121.223 -0.026 0.000 2.027 146 L HA 0.119 4.456 4.340 -0.004 0.000 0.206 146 L C 2.655 179.521 176.870 -0.008 0.000 1.074 146 L CA 1.284 56.100 54.840 -0.040 0.000 0.745 146 L CB -0.595 41.419 42.059 -0.074 0.000 0.898 146 L HN 0.269 nan 8.230 nan 0.000 0.433 147 I N -1.002 119.574 120.570 0.011 0.000 2.163 147 I HA -0.330 3.837 4.170 -0.004 0.000 0.243 147 I C 2.693 178.821 176.117 0.018 0.000 1.085 147 I CA 1.578 62.891 61.300 0.021 0.000 1.347 147 I CB -0.542 37.490 38.000 0.052 0.000 1.044 147 I HN 0.400 nan 8.210 nan 0.000 0.408 148 S N 0.711 116.430 115.700 0.031 0.000 2.353 148 S HA -0.254 4.213 4.470 -0.004 0.000 0.222 148 S C 1.707 176.335 174.600 0.046 0.000 1.035 148 S CA 2.124 60.346 58.200 0.036 0.000 1.025 148 S CB -0.285 62.949 63.200 0.057 0.000 0.902 148 S HN 0.369 nan 8.310 nan 0.000 0.440 149 D N 0.085 120.521 120.400 0.060 0.000 2.218 149 D HA -0.028 4.609 4.640 -0.004 0.000 0.204 149 D C 1.905 178.242 176.300 0.062 0.000 0.976 149 D CA 1.660 55.711 54.000 0.085 0.000 0.853 149 D CB -0.216 40.651 40.800 0.112 0.000 0.939 149 D HN 0.675 nan 8.370 nan 0.000 0.481 150 T N -2.369 112.207 114.554 0.036 0.000 3.092 150 T HA 0.192 4.540 4.350 -0.004 0.000 0.258 150 T C 0.944 175.652 174.700 0.013 0.000 1.031 150 T CA -0.476 61.640 62.100 0.026 0.000 0.925 150 T CB 0.068 68.947 68.868 0.018 0.000 1.036 150 T HN 0.001 nan 8.240 nan 0.000 0.544 151 L N 1.358 122.587 121.223 0.009 0.000 3.713 151 L HA -0.154 4.183 4.340 -0.004 0.000 0.499 151 L C 0.585 177.450 176.870 -0.008 0.000 1.281 151 L CA 0.461 55.299 54.840 -0.004 0.000 0.796 151 L CB -1.410 40.647 42.059 -0.004 0.000 1.535 151 L HN 0.622 nan 8.230 nan 0.000 0.851 152 L N 1.409 122.628 121.223 -0.008 0.000 3.634 152 L HA -0.324 4.014 4.340 -0.004 0.000 0.423 152 L C 1.182 178.050 176.870 -0.003 0.000 1.253 152 L CA 0.860 55.696 54.840 -0.007 0.000 0.885 152 L CB -0.520 41.529 42.059 -0.016 0.000 1.789 152 L HN 0.681 nan 8.230 nan 0.000 0.904 153 L N -2.744 118.479 121.223 -0.000 0.000 4.696 153 L HA -0.395 3.943 4.340 -0.004 0.000 0.425 153 L C 1.519 178.390 176.870 0.001 0.000 1.115 153 L CA 1.545 56.386 54.840 0.001 0.000 0.996 153 L CB -1.438 40.620 42.059 -0.002 0.000 2.077 153 L HN 0.486 nan 8.230 nan 0.000 0.792 154 K N -0.319 120.080 120.400 -0.001 0.000 2.352 154 K HA 0.148 4.466 4.320 -0.004 0.000 0.194 154 K C 1.117 177.716 176.600 -0.002 0.000 1.038 154 K CA 0.517 56.802 56.287 -0.003 0.000 1.023 154 K CB 0.521 33.018 32.500 -0.005 0.000 0.840 154 K HN 0.266 nan 8.250 nan 0.000 0.519 155 S N 1.356 117.057 115.700 0.003 0.000 2.592 155 S HA 0.124 4.592 4.470 -0.004 0.000 0.271 155 S C -2.006 172.598 174.600 0.007 0.000 1.326 155 S CA -1.505 56.698 58.200 0.005 0.000 1.024 155 S CB 0.780 63.988 63.200 0.013 0.000 0.921 155 S HN -0.133 nan 8.310 nan 0.000 0.527 156 P HA -0.012 nan 4.420 nan 0.000 0.231 156 P C 1.060 178.368 177.300 0.013 0.000 1.158 156 P CA 0.908 64.009 63.100 0.003 0.000 0.763 156 P CB -0.167 31.532 31.700 -0.002 0.000 0.805 157 T N -6.428 108.141 114.554 0.025 0.000 3.081 157 T HA 0.040 4.387 4.350 -0.004 0.000 0.255 157 T C 0.826 175.563 174.700 0.061 0.000 1.113 157 T CA 0.131 62.257 62.100 0.044 0.000 1.082 157 T CB -1.162 67.739 68.868 0.055 0.000 0.939 157 T HN -0.057 nan 8.240 nan 0.000 0.506 158 T N 3.434 118.014 114.554 0.044 0.000 2.829 158 T HA 0.035 4.382 4.350 -0.004 0.000 0.293 158 T C -0.049 174.693 174.700 0.070 0.000 0.970 158 T CA -0.114 62.017 62.100 0.051 0.000 1.168 158 T CB 0.007 68.889 68.868 0.024 0.000 0.911 158 T HN 0.400 nan 8.240 nan 0.000 0.535 159 H N 2.138 121.205 119.070 -0.004 0.000 2.505 159 H HA 0.383 4.937 4.556 -0.004 0.000 0.355 159 H C 1.315 176.641 175.328 -0.004 0.000 1.179 159 H CA -0.186 55.861 56.048 -0.002 0.000 1.343 159 H CB 1.097 30.858 29.762 -0.001 0.000 1.501 159 H HN 0.659 nan 8.280 nan 0.000 0.569 160 A N 2.460 125.076 122.820 -0.340 0.000 1.940 160 A HA -0.218 4.100 4.320 -0.004 0.000 0.219 160 A C 2.398 180.028 177.584 0.076 0.000 1.176 160 A CA 2.248 54.207 52.037 -0.131 0.000 0.631 160 A CB -0.832 18.036 19.000 -0.219 0.000 0.814 160 A HN 0.757 nan 8.150 nan 0.000 0.446 161 S N -0.634 115.264 115.700 0.330 0.000 2.489 161 S HA -0.089 4.379 4.470 -0.004 0.000 0.228 161 S C 1.256 175.927 174.600 0.119 0.000 0.995 161 S CA 0.916 59.249 58.200 0.221 0.000 0.934 161 S CB -0.304 63.033 63.200 0.229 0.000 0.771 161 S HN 0.507 nan 8.310 nan 0.000 0.522 162 D N 3.125 123.595 120.400 0.116 0.000 2.123 162 D HA -0.009 4.628 4.640 -0.004 0.000 0.196 162 D C -0.673 175.619 176.300 -0.013 0.000 0.992 162 D CA 1.151 55.166 54.000 0.027 0.000 0.833 162 D CB -1.579 39.239 40.800 0.030 0.000 0.954 162 D HN 0.361 nan 8.370 nan 0.000 0.455 163 P HA -0.123 nan 4.420 nan 0.000 0.215 163 P C 1.306 178.587 177.300 -0.031 0.000 1.157 163 P CA 1.942 65.033 63.100 -0.014 0.000 0.874 163 P CB -0.050 31.649 31.700 -0.002 0.000 0.790 164 A N -0.795 122.016 122.820 -0.015 0.000 1.902 164 A HA -0.161 4.156 4.320 -0.004 0.000 0.217 164 A C 2.337 179.872 177.584 -0.082 0.000 1.181 164 A CA 1.771 53.797 52.037 -0.018 0.000 0.623 164 A CB -1.717 17.297 19.000 0.024 0.000 0.818 164 A HN 0.016 nan 8.150 nan 0.000 0.443 165 V N -0.091 119.745 119.914 -0.130 0.000 2.261 165 V HA -0.279 3.838 4.120 -0.004 0.000 0.246 165 V C 3.094 178.962 176.094 -0.378 0.000 1.047 165 V CA 2.071 64.140 62.300 -0.384 0.000 1.015 165 V CB -1.329 30.301 31.823 -0.322 0.000 0.642 165 V HN 0.623 nan 8.190 nan 0.000 0.446 166 A N -0.487 122.205 122.820 -0.213 0.000 1.917 166 A HA -0.305 4.013 4.320 -0.004 0.000 0.219 166 A C 2.154 179.659 177.584 -0.132 0.000 1.182 166 A CA 2.326 54.270 52.037 -0.155 0.000 0.633 166 A CB -0.570 18.382 19.000 -0.081 0.000 0.819 166 A HN 0.563 nan 8.150 nan 0.000 0.448 167 E N -0.134 120.004 120.200 -0.104 0.000 2.051 167 E HA -0.178 4.170 4.350 -0.004 0.000 0.192 167 E C 1.748 178.299 176.600 -0.082 0.000 0.991 167 E CA 1.474 57.832 56.400 -0.069 0.000 0.799 167 E CB -0.268 29.408 29.700 -0.040 0.000 0.748 167 E HN 0.587 nan 8.360 nan 0.000 0.449 168 D N -0.936 119.395 120.400 -0.115 0.000 2.117 168 D HA -0.127 4.510 4.640 -0.004 0.000 0.197 168 D C 1.725 177.949 176.300 -0.128 0.000 0.987 168 D CA 0.656 54.601 54.000 -0.091 0.000 0.829 168 D CB -0.030 40.740 40.800 -0.050 0.000 0.961 168 D HN 0.106 nan 8.370 nan 0.000 0.460 169 L N 0.579 121.661 121.223 -0.234 0.000 2.083 169 L HA -0.030 4.307 4.340 -0.004 0.000 0.209 169 L C 2.530 179.307 176.870 -0.156 0.000 1.083 169 L CA 1.510 56.216 54.840 -0.223 0.000 0.752 169 L CB -1.684 40.199 42.059 -0.294 0.000 0.899 169 L HN 0.075 nan 8.230 nan 0.000 0.433 170 A N -0.099 122.648 122.820 -0.121 0.000 1.883 170 A HA -0.275 4.042 4.320 -0.004 0.000 0.217 170 A C 2.485 180.041 177.584 -0.046 0.000 1.186 170 A CA 2.092 54.084 52.037 -0.075 0.000 0.624 170 A CB -0.495 18.481 19.000 -0.039 0.000 0.822 170 A HN 0.383 nan 8.150 nan 0.000 0.444 171 K N -0.280 120.096 120.400 -0.041 0.000 2.009 171 K HA -0.128 4.190 4.320 -0.004 0.000 0.210 171 K C 1.853 178.442 176.600 -0.018 0.000 1.049 171 K CA 1.867 58.143 56.287 -0.019 0.000 0.929 171 K CB -0.362 32.130 32.500 -0.014 0.000 0.714 171 K HN 0.509 nan 8.250 nan 0.000 0.440 172 I N 0.880 121.428 120.570 -0.038 0.000 2.286 172 I HA -0.222 3.946 4.170 -0.004 0.000 0.248 172 I C 2.318 178.414 176.117 -0.035 0.000 1.115 172 I CA 1.142 62.418 61.300 -0.040 0.000 1.392 172 I CB -0.298 37.663 38.000 -0.065 0.000 1.065 172 I HN 0.255 nan 8.210 nan 0.000 0.418 173 A N 0.387 123.179 122.820 -0.047 0.000 2.167 173 A HA 0.228 4.546 4.320 -0.004 0.000 0.214 173 A C 1.874 179.538 177.584 0.134 0.000 1.151 173 A CA 0.868 52.921 52.037 0.028 0.000 0.735 173 A CB -0.625 18.333 19.000 -0.070 0.000 0.802 173 A HN 0.576 nan 8.150 nan 0.000 0.467 174 G N -1.037 107.798 108.800 0.058 0.000 2.182 174 G HA2 -0.047 3.910 3.960 -0.004 0.000 0.248 174 G HA3 -0.047 3.910 3.960 -0.004 0.000 0.248 174 G C 0.193 175.134 174.900 0.067 0.000 1.042 174 G CA 0.689 45.824 45.100 0.059 0.000 0.775 174 G HN 1.822 nan 8.290 nan 0.000 0.501 175 V N -3.480 116.462 119.914 0.046 0.000 3.001 175 V HA 0.823 4.940 4.120 -0.004 0.000 0.314 175 V C -0.060 176.069 176.094 0.058 0.000 1.099 175 V CA -1.130 61.203 62.300 0.056 0.000 0.989 175 V CB 2.300 34.107 31.823 -0.027 0.000 1.040 175 V HN 0.244 nan 8.190 nan 0.000 0.434 176 D N 1.716 122.170 120.400 0.091 0.000 2.295 176 D HA 0.142 4.779 4.640 -0.004 0.000 0.248 176 D C 0.854 177.213 176.300 0.098 0.000 1.154 176 D CA -0.407 53.639 54.000 0.076 0.000 0.857 176 D CB 1.880 42.724 40.800 0.074 0.000 1.117 176 D HN 0.654 nan 8.370 nan 0.000 0.468 177 L N 4.910 126.174 121.223 0.068 0.000 1.951 177 L HA -0.289 4.049 4.340 -0.004 0.000 0.222 177 L C 2.210 179.130 176.870 0.083 0.000 1.078 177 L CA 1.932 56.818 54.840 0.076 0.000 0.778 177 L CB -0.701 41.378 42.059 0.034 0.000 0.893 177 L HN 0.516 nan 8.230 nan 0.000 0.436 178 Q N -0.364 119.465 119.800 0.049 0.000 2.061 178 Q HA -0.281 4.057 4.340 -0.004 0.000 0.204 178 Q C 2.216 178.234 176.000 0.030 0.000 0.984 178 Q CA 2.123 57.944 55.803 0.030 0.000 0.846 178 Q CB -0.491 28.258 28.738 0.019 0.000 0.902 178 Q HN 0.759 nan 8.270 nan 0.000 0.421 179 E N -0.519 119.714 120.200 0.056 0.000 2.031 179 E HA -0.219 4.128 4.350 -0.004 0.000 0.193 179 E C 1.976 178.614 176.600 0.064 0.000 0.994 179 E CA 0.973 57.409 56.400 0.060 0.000 0.800 179 E CB -0.233 29.519 29.700 0.087 0.000 0.752 179 E HN 0.342 nan 8.360 nan 0.000 0.447 180 Y N 0.786 121.085 120.300 -0.001 0.000 2.145 180 Y HA -0.080 4.468 4.550 -0.004 0.000 0.286 180 Y C 2.109 177.988 175.900 -0.035 0.000 1.145 180 Y CA 2.070 60.150 58.100 -0.033 0.000 1.148 180 Y CB -0.875 37.542 38.460 -0.072 0.000 0.981 180 Y HN 0.131 nan 8.280 nan 0.000 0.507 181 G N 0.850 109.630 108.800 -0.033 0.000 2.553 181 G HA2 -0.308 3.649 3.960 -0.004 0.000 0.218 181 G HA3 -0.308 3.649 3.960 -0.004 0.000 0.218 181 G C 1.528 176.305 174.900 -0.205 0.000 1.195 181 G CA 1.408 46.443 45.100 -0.108 0.000 0.779 181 G HN 0.370 nan 8.290 nan 0.000 0.577 182 L N 1.431 122.567 121.223 -0.145 0.000 2.042 182 L HA 0.196 4.534 4.340 -0.004 0.000 0.210 182 L C 2.547 179.271 176.870 -0.243 0.000 1.076 182 L CA 0.601 55.350 54.840 -0.151 0.000 0.749 182 L CB -1.516 40.490 42.059 -0.088 0.000 0.893 182 L HN 0.359 nan 8.230 nan 0.000 0.432 186 K N 1.709 121.951 120.400 -0.263 0.000 2.097 186 K HA -0.086 4.231 4.320 -0.004 0.000 0.206 186 K C 1.808 178.276 176.600 -0.220 0.000 1.049 186 K CA 1.553 57.715 56.287 -0.210 0.000 0.933 186 K CB 0.047 32.425 32.500 -0.203 0.000 0.717 186 K HN 0.353 nan 8.250 nan 0.000 0.442 187 A N 0.512 123.115 122.820 -0.361 0.000 2.024 187 A HA -0.089 4.229 4.320 -0.004 0.000 0.220 187 A C 2.138 179.655 177.584 -0.112 0.000 1.164 187 A CA 1.773 53.648 52.037 -0.270 0.000 0.643 187 A CB -0.792 17.932 19.000 -0.459 0.000 0.806 187 A HN 0.530 nan 8.150 nan 0.000 0.451 188 G N -0.947 107.786 108.800 -0.112 0.000 2.712 188 G HA2 0.034 3.992 3.960 -0.004 0.000 0.212 188 G HA3 0.034 3.992 3.960 -0.004 0.000 0.212 188 G C 1.354 176.235 174.900 -0.032 0.000 1.142 188 G CA 1.367 46.441 45.100 -0.044 0.000 0.789 188 G HN 0.677 nan 8.290 nan 0.000 0.535 189 T N -2.106 112.418 114.554 -0.050 0.000 3.129 189 T HA 0.078 4.426 4.350 -0.004 0.000 0.251 189 T C 0.865 175.552 174.700 -0.021 0.000 1.117 189 T CA -0.289 61.791 62.100 -0.033 0.000 1.034 189 T CB -0.377 68.465 68.868 -0.043 0.000 0.968 189 T HN 0.337 nan 8.240 nan 0.000 0.526 190 N N 1.199 119.890 118.700 -0.016 0.000 2.549 190 N HA 0.173 4.910 4.740 -0.004 0.000 0.267 190 N C 0.589 176.103 175.510 0.007 0.000 1.182 190 N CA -0.289 52.760 53.050 -0.001 0.000 1.019 190 N CB 0.121 38.614 38.487 0.010 0.000 1.380 190 N HN 0.402 nan 8.380 nan 0.000 0.505 191 L N 2.543 123.769 121.223 0.004 0.000 2.575 191 L HA 0.230 4.568 4.340 -0.004 0.000 0.228 191 L C 2.347 179.222 176.870 0.007 0.000 1.075 191 L CA 0.081 54.926 54.840 0.008 0.000 0.867 191 L CB -0.078 41.984 42.059 0.005 0.000 1.097 191 L HN 0.482 nan 8.230 nan 0.000 0.485 192 A N 0.782 123.605 122.820 0.004 0.000 1.933 192 A HA -0.196 4.121 4.320 -0.004 0.000 0.218 192 A C 2.386 179.974 177.584 0.008 0.000 1.175 192 A CA 1.967 54.006 52.037 0.004 0.000 0.628 192 A CB -0.565 18.436 19.000 0.002 0.000 0.814 192 A HN 0.475 nan 8.150 nan 0.000 0.444 193 S N -0.498 115.209 115.700 0.012 0.000 2.603 193 S HA 0.051 4.519 4.470 -0.004 0.000 0.229 193 S C 0.636 175.247 174.600 0.017 0.000 0.972 193 S CA 0.161 58.370 58.200 0.015 0.000 0.935 193 S CB -0.127 63.085 63.200 0.020 0.000 0.769 193 S HN 0.451 nan 8.310 nan 0.000 0.536 194 K N 2.484 122.894 120.400 0.016 0.000 2.156 194 K HA 0.360 4.678 4.320 -0.004 0.000 0.254 194 K C 0.355 176.963 176.600 0.015 0.000 0.950 194 K CA -0.305 55.994 56.287 0.019 0.000 0.849 194 K CB 1.437 33.951 32.500 0.024 0.000 1.100 194 K HN 0.372 nan 8.250 nan 0.000 0.434 195 T N -2.098 112.465 114.554 0.015 0.000 2.788 195 T HA 0.239 4.586 4.350 -0.004 0.000 0.287 195 T C 1.437 176.143 174.700 0.009 0.000 1.007 195 T CA -0.120 61.986 62.100 0.011 0.000 1.005 195 T CB 1.068 69.943 68.868 0.012 0.000 1.012 195 T HN 0.525 nan 8.240 nan 0.000 0.530 196 A N 0.941 123.762 122.820 0.001 0.000 1.902 196 A HA 0.211 4.528 4.320 -0.004 0.000 0.217 196 A C 2.664 180.247 177.584 -0.002 0.000 1.181 196 A CA 1.753 53.786 52.037 -0.006 0.000 0.623 196 A CB -1.568 17.421 19.000 -0.019 0.000 0.818 196 A HN 1.233 nan 8.150 nan 0.000 0.443 197 A N -0.428 122.394 122.820 0.004 0.000 1.877 197 A HA -0.240 4.078 4.320 -0.004 0.000 0.216 197 A C 2.136 179.743 177.584 0.040 0.000 1.186 197 A CA 1.731 53.778 52.037 0.016 0.000 0.620 197 A CB -0.663 18.349 19.000 0.019 0.000 0.822 197 A HN 0.657 nan 8.150 nan 0.000 0.443 198 Q N -0.747 119.075 119.800 0.037 0.000 2.084 198 Q HA -0.105 4.233 4.340 -0.004 0.000 0.202 198 Q C 2.175 178.208 176.000 0.055 0.000 0.978 198 Q CA 1.328 57.159 55.803 0.047 0.000 0.844 198 Q CB -0.368 28.392 28.738 0.037 0.000 0.898 198 Q HN 0.716 nan 8.270 nan 0.000 0.426 199 L N 1.022 122.271 121.223 0.043 0.000 2.012 199 L HA -0.173 4.164 4.340 -0.004 0.000 0.210 199 L C 2.223 179.138 176.870 0.075 0.000 1.073 199 L CA 1.404 56.272 54.840 0.047 0.000 0.748 199 L CB -0.220 41.856 42.059 0.028 0.000 0.891 199 L HN 0.233 nan 8.230 nan 0.000 0.431 200 V N -3.608 116.358 119.914 0.087 0.000 3.510 200 V HA -0.069 4.048 4.120 -0.004 0.000 0.270 200 V C 1.123 177.364 176.094 0.245 0.000 1.201 200 V CA 1.609 64.015 62.300 0.177 0.000 1.166 200 V CB -0.437 31.450 31.823 0.108 0.000 0.825 200 V HN 0.505 nan 8.190 nan 0.000 0.484 201 D N -1.151 119.344 120.400 0.159 0.000 2.535 201 D HA 0.311 4.948 4.640 -0.004 0.000 0.229 201 D C 1.431 177.790 176.300 0.098 0.000 1.238 201 D CA -0.016 54.070 54.000 0.143 0.000 0.824 201 D CB -0.020 40.864 40.800 0.140 0.000 1.045 201 D HN 0.419 nan 8.370 nan 0.000 0.500 202 I N -0.182 120.441 120.570 0.088 0.000 2.163 202 I HA -0.081 4.086 4.170 -0.004 0.000 0.240 202 I C 0.497 176.660 176.117 0.075 0.000 1.081 202 I CA 1.015 62.359 61.300 0.074 0.000 1.353 202 I CB 0.210 38.249 38.000 0.065 0.000 1.054 202 I HN 0.007 nan 8.210 nan 0.000 0.407 203 D N 0.748 121.190 120.400 0.069 0.000 2.405 203 D HA 0.529 5.167 4.640 -0.004 0.000 0.264 203 D C -1.018 175.299 176.300 0.028 0.000 1.240 203 D CA -0.072 53.964 54.000 0.059 0.000 0.893 203 D CB 0.765 41.605 40.800 0.066 0.000 1.198 203 D HN 0.181 nan 8.370 nan 0.000 0.514 204 A N 2.526 125.347 122.820 0.002 0.000 2.449 204 A HA 0.810 5.128 4.320 -0.004 0.000 0.302 204 A C -0.627 176.895 177.584 -0.104 0.000 1.048 204 A CA -0.768 51.238 52.037 -0.051 0.000 0.708 204 A CB 1.538 20.504 19.000 -0.057 0.000 1.274 204 A HN 0.239 nan 8.150 nan 0.000 0.410 205 K N 0.315 120.635 120.400 -0.134 0.000 2.444 205 K HA 0.743 5.060 4.320 -0.004 0.000 0.252 205 K C -1.067 175.359 176.600 -0.290 0.000 0.993 205 K CA -0.721 55.414 56.287 -0.254 0.000 0.847 205 K CB 2.423 34.680 32.500 -0.404 0.000 1.340 205 K HN 0.621 nan 8.250 nan 0.000 0.446 206 T N 1.303 115.619 114.554 -0.397 0.000 2.855 206 T HA 0.585 4.933 4.350 -0.004 0.000 0.281 206 T C -1.058 173.369 174.700 -0.455 0.000 1.007 206 T CA -0.523 61.407 62.100 -0.283 0.000 1.009 206 T CB 0.284 69.088 68.868 -0.106 0.000 0.983 206 T HN 0.223 nan 8.240 nan 0.000 0.455 207 F N 1.476 121.323 119.950 -0.173 0.000 2.529 207 F HA 0.373 4.897 4.527 -0.004 0.000 0.320 207 F C 0.437 176.154 175.800 -0.138 0.000 1.118 207 F CA -1.244 56.666 58.000 -0.150 0.000 0.915 207 F CB 1.444 40.331 39.000 -0.188 0.000 1.161 207 F HN 0.387 nan 8.300 nan 0.000 0.445 208 E N 5.049 125.283 120.200 0.057 0.000 2.052 208 E HA 0.252 4.599 4.350 -0.004 0.000 0.283 208 E C -1.411 175.195 176.600 0.010 0.000 1.071 208 E CA -0.100 56.316 56.400 0.026 0.000 0.851 208 E CB 0.397 30.109 29.700 0.021 0.000 1.066 208 E HN 0.688 nan 8.360 nan 0.000 0.396 209 L N 5.213 126.405 121.223 -0.052 0.000 2.283 209 L HA 0.292 4.630 4.340 -0.004 0.000 0.281 209 L C 0.840 177.756 176.870 0.077 0.000 1.033 209 L CA -0.530 54.265 54.840 -0.075 0.000 0.848 209 L CB 0.338 42.137 42.059 -0.434 0.000 1.226 209 L HN 0.690 nan 8.230 nan 0.000 0.429 210 N N 3.119 121.872 118.700 0.088 0.000 2.705 210 N HA -0.250 4.487 4.740 -0.004 0.000 0.255 210 N C 1.000 176.575 175.510 0.108 0.000 1.008 210 N CA 0.466 53.578 53.050 0.104 0.000 0.742 210 N CB -0.244 38.327 38.487 0.140 0.000 0.906 210 N HN 1.124 nan 8.380 nan 0.000 0.541 211 G N -1.698 107.150 108.800 0.080 0.000 2.225 211 G HA2 -0.294 3.663 3.960 -0.004 0.000 0.254 211 G HA3 -0.294 3.663 3.960 -0.004 0.000 0.254 211 G C -0.005 174.950 174.900 0.093 0.000 0.988 211 G CA 0.367 45.513 45.100 0.077 0.000 0.625 211 G HN 0.550 nan 8.290 nan 0.000 0.527 212 S N 1.444 117.215 115.700 0.118 0.000 2.508 212 S HA 0.573 5.041 4.470 -0.004 0.000 0.284 212 S C -0.058 174.579 174.600 0.062 0.000 1.192 212 S CA -0.515 57.761 58.200 0.127 0.000 1.070 212 S CB 1.616 64.962 63.200 0.243 0.000 1.004 212 S HN 0.305 nan 8.310 nan 0.000 0.493 213 Q N 2.606 122.465 119.800 0.099 0.000 2.406 213 Q HA 0.285 4.623 4.340 -0.004 0.000 0.242 213 Q C -0.803 175.254 176.000 0.095 0.000 1.036 213 Q CA -0.132 55.740 55.803 0.115 0.000 0.904 213 Q CB 0.774 29.625 28.738 0.189 0.000 1.244 213 Q HN 0.406 nan 8.270 nan 0.000 0.478 214 V N 3.679 123.575 119.914 -0.031 0.000 2.370 214 V HA 0.346 4.464 4.120 -0.004 0.000 0.279 214 V C 0.500 176.459 176.094 -0.225 0.000 1.029 214 V CA -0.796 61.421 62.300 -0.138 0.000 0.870 214 V CB 1.555 33.189 31.823 -0.314 0.000 0.984 214 V HN 0.452 nan 8.190 nan 0.000 0.451 215 R N 3.212 123.409 120.500 -0.505 0.000 2.254 215 R HA 0.560 4.898 4.340 -0.004 0.000 0.318 215 R C -1.179 174.688 176.300 -0.721 0.000 1.031 215 R CA -0.259 55.323 56.100 -0.864 0.000 0.905 215 R CB 1.596 30.904 30.300 -1.653 0.000 1.050 215 R HN 0.540 nan 8.270 nan 0.000 0.456 216 V N 3.474 123.139 119.914 -0.414 0.000 2.380 216 V HA 0.469 4.586 4.120 -0.004 0.000 0.286 216 V C 0.023 175.999 176.094 -0.197 0.000 1.015 216 V CA -0.962 61.171 62.300 -0.278 0.000 0.834 216 V CB 1.378 33.089 31.823 -0.186 0.000 1.009 216 V HN 0.836 nan 8.190 nan 0.000 0.428 217 A N 4.252 126.952 122.820 -0.199 0.000 2.294 217 A HA 0.897 5.215 4.320 -0.004 0.000 0.330 217 A C -0.517 177.079 177.584 0.021 0.000 1.133 217 A CA -0.568 51.445 52.037 -0.039 0.000 0.836 217 A CB 1.757 20.816 19.000 0.099 0.000 1.190 217 A HN 0.778 nan 8.150 nan 0.000 0.492 218 Q N -0.093 119.728 119.800 0.034 0.000 2.389 218 Q HA 0.659 4.997 4.340 -0.004 0.000 0.277 218 Q C -1.627 174.396 176.000 0.039 0.000 1.082 218 Q CA -0.734 55.088 55.803 0.031 0.000 0.810 218 Q CB 2.393 31.143 28.738 0.021 0.000 1.374 218 Q HN 1.157 nan 8.270 nan 0.000 0.422 219 V N 0.019 119.950 119.914 0.029 0.000 2.971 219 V HA 0.673 4.791 4.120 -0.004 0.000 0.309 219 V C -1.398 174.703 176.094 0.011 0.000 1.130 219 V CA -1.050 61.265 62.300 0.026 0.000 0.964 219 V CB 2.178 34.018 31.823 0.028 0.000 1.029 219 V HN 0.760 nan 8.190 nan 0.000 0.427 220 N N 1.464 120.167 118.700 0.005 0.000 2.421 220 N HA 0.779 5.517 4.740 -0.004 0.000 0.285 220 N C -0.441 175.062 175.510 -0.011 0.000 1.027 220 N CA -0.089 52.957 53.050 -0.006 0.000 0.918 220 N CB 1.877 40.355 38.487 -0.015 0.000 1.152 220 N HN 1.047 nan 8.380 nan 0.000 0.485 221 T N -0.955 113.591 114.554 -0.012 0.000 2.864 221 T HA 0.339 4.687 4.350 -0.004 0.000 0.299 221 T C 0.900 175.590 174.700 -0.015 0.000 1.166 221 T CA -0.717 61.375 62.100 -0.014 0.000 1.007 221 T CB 0.823 69.686 68.868 -0.009 0.000 1.219 221 T HN 0.153 nan 8.240 nan 0.000 0.506 222 V N -0.261 119.642 119.914 -0.018 0.000 3.541 222 V HA 0.423 4.541 4.120 -0.004 0.000 0.267 222 V C 0.234 176.323 176.094 -0.009 0.000 1.213 222 V CA 0.855 63.144 62.300 -0.017 0.000 1.149 222 V CB -0.559 31.251 31.823 -0.023 0.000 0.822 222 V HN 0.795 nan 8.190 nan 0.000 0.462 223 D N -1.558 118.838 120.400 -0.006 0.000 2.726 223 D HA 0.306 4.943 4.640 -0.004 0.000 0.203 223 D C 0.508 176.805 176.300 -0.005 0.000 1.297 223 D CA -0.530 53.469 54.000 -0.003 0.000 0.863 223 D CB 0.855 41.650 40.800 -0.010 0.000 1.669 223 D HN -0.012 nan 8.370 nan 0.000 0.561 224 I N 2.209 122.783 120.570 0.007 0.000 2.194 224 I HA -0.261 3.907 4.170 -0.004 0.000 0.246 224 I C 1.764 177.859 176.117 -0.036 0.000 1.093 224 I CA 0.774 62.072 61.300 -0.004 0.000 1.355 224 I CB -0.177 37.845 38.000 0.036 0.000 1.046 224 I HN 0.475 nan 8.210 nan 0.000 0.413 225 N N 0.564 119.245 118.700 -0.032 0.000 2.223 225 N HA -0.229 4.509 4.740 -0.004 0.000 0.185 225 N C 1.741 177.228 175.510 -0.039 0.000 1.016 225 N CA 1.185 54.209 53.050 -0.043 0.000 0.863 225 N CB -0.310 38.158 38.487 -0.033 0.000 0.983 225 N HN 0.540 nan 8.380 nan 0.000 0.429 226 E N 1.168 121.350 120.200 -0.029 0.000 2.051 226 E HA -0.109 4.239 4.350 -0.004 0.000 0.192 226 E C 1.768 178.350 176.600 -0.029 0.000 0.991 226 E CA 0.861 57.246 56.400 -0.025 0.000 0.799 226 E CB 0.159 29.848 29.700 -0.019 0.000 0.748 226 E HN -0.016 nan 8.360 nan 0.000 0.449 227 V N 1.469 121.364 119.914 -0.032 0.000 2.407 227 V HA -0.247 3.871 4.120 -0.004 0.000 0.248 227 V C 2.376 178.439 176.094 -0.051 0.000 1.055 227 V CA 1.422 63.701 62.300 -0.035 0.000 1.049 227 V CB -0.378 31.426 31.823 -0.033 0.000 0.662 227 V HN 0.356 nan 8.190 nan 0.000 0.455 228 L N -0.311 120.868 121.223 -0.075 0.000 2.551 228 L HA -0.081 4.256 4.340 -0.004 0.000 0.228 228 L C 2.260 179.095 176.870 -0.058 0.000 1.153 228 L CA 0.731 55.513 54.840 -0.097 0.000 0.851 228 L CB -0.604 41.358 42.059 -0.161 0.000 0.959 228 L HN 0.414 nan 8.230 nan 0.000 0.451 229 E N 0.579 120.755 120.200 -0.041 0.000 2.267 229 E HA -0.176 4.172 4.350 -0.004 0.000 0.197 229 E C 1.021 177.607 176.600 -0.023 0.000 0.998 229 E CA 0.821 57.205 56.400 -0.027 0.000 0.830 229 E CB 0.092 29.779 29.700 -0.021 0.000 0.751 229 E HN 0.425 nan 8.360 nan 0.000 0.491 230 R N 0.039 120.522 120.500 -0.027 0.000 2.748 230 R HA 0.121 4.459 4.340 -0.004 0.000 0.395 230 R C 1.191 177.475 176.300 -0.028 0.000 1.128 230 R CA -0.114 55.973 56.100 -0.022 0.000 1.042 230 R CB 0.352 30.641 30.300 -0.019 0.000 1.392 230 R HN 0.066 nan 8.270 nan 0.000 0.582 231 Q N 0.939 120.719 119.800 -0.032 0.000 2.112 231 Q HA -0.231 4.107 4.340 -0.004 0.000 0.206 231 Q C 1.070 177.058 176.000 -0.021 0.000 0.987 231 Q CA 1.716 57.499 55.803 -0.033 0.000 0.858 231 Q CB 0.167 28.888 28.738 -0.029 0.000 0.905 231 Q HN 0.375 nan 8.270 nan 0.000 0.420 232 N N 0.561 119.253 118.700 -0.014 0.000 2.043 232 N HA -0.186 4.552 4.740 -0.004 0.000 0.193 232 N C 1.578 177.076 175.510 -0.020 0.000 1.037 232 N CA 1.703 54.746 53.050 -0.012 0.000 0.851 232 N CB -0.321 38.161 38.487 -0.007 0.000 1.027 232 N HN 0.384 nan 8.380 nan 0.000 0.422 233 E N 0.608 120.796 120.200 -0.021 0.000 2.118 233 E HA -0.092 4.255 4.350 -0.004 0.000 0.195 233 E C 2.108 178.685 176.600 -0.038 0.000 0.992 233 E CA 0.626 57.011 56.400 -0.024 0.000 0.804 233 E CB -0.095 29.594 29.700 -0.018 0.000 0.741 233 E HN 0.375 nan 8.360 nan 0.000 0.458 234 I N 1.304 121.848 120.570 -0.043 0.000 2.179 234 I HA -0.260 3.907 4.170 -0.004 0.000 0.242 234 I C 2.241 178.299 176.117 -0.099 0.000 1.088 234 I CA 1.267 62.528 61.300 -0.065 0.000 1.357 234 I CB -0.320 37.648 38.000 -0.052 0.000 1.051 234 I HN 0.112 nan 8.210 nan 0.000 0.409 235 E N 0.515 120.672 120.200 -0.072 0.000 2.110 235 E HA -0.276 4.072 4.350 -0.004 0.000 0.193 235 E C 2.035 178.586 176.600 -0.082 0.000 0.988 235 E CA 1.179 57.534 56.400 -0.075 0.000 0.804 235 E CB -0.116 29.567 29.700 -0.029 0.000 0.745 235 E HN 0.492 nan 8.360 nan 0.000 0.458 236 E N 0.501 120.666 120.200 -0.059 0.000 2.072 236 E HA -0.169 4.179 4.350 -0.004 0.000 0.191 236 E C 2.058 178.619 176.600 -0.064 0.000 0.985 236 E CA 0.910 57.282 56.400 -0.047 0.000 0.801 236 E CB -0.028 29.654 29.700 -0.030 0.000 0.750 236 E HN 0.224 nan 8.360 nan 0.000 0.452 237 A N 0.691 123.463 122.820 -0.081 0.000 1.933 237 A HA -0.156 4.161 4.320 -0.004 0.000 0.218 237 A C 2.090 179.576 177.584 -0.164 0.000 1.175 237 A CA 1.016 52.999 52.037 -0.089 0.000 0.628 237 A CB -0.503 18.451 19.000 -0.077 0.000 0.814 237 A HN 0.257 nan 8.150 nan 0.000 0.444 238 I N -0.557 119.844 120.570 -0.281 0.000 2.202 238 I HA -0.267 3.900 4.170 -0.004 0.000 0.242 238 I C 2.438 178.413 176.117 -0.237 0.000 1.091 238 I CA 1.613 62.594 61.300 -0.532 0.000 1.368 238 I CB -0.270 37.342 38.000 -0.647 0.000 1.058 238 I HN 0.285 nan 8.210 nan 0.000 0.410 239 K N 0.950 121.283 120.400 -0.112 0.000 2.057 239 K HA -0.138 4.180 4.320 -0.004 0.000 0.207 239 K C 2.264 178.866 176.600 0.003 0.000 1.049 239 K CA 1.489 57.764 56.287 -0.020 0.000 0.931 239 K CB -0.313 32.180 32.500 -0.011 0.000 0.714 239 K HN 0.303 nan 8.250 nan 0.000 0.440 240 A N 1.032 123.842 122.820 -0.017 0.000 1.883 240 A HA -0.223 4.095 4.320 -0.004 0.000 0.217 240 A C 2.274 179.873 177.584 0.025 0.000 1.186 240 A CA 2.146 54.184 52.037 0.001 0.000 0.624 240 A CB -0.894 18.102 19.000 -0.007 0.000 0.822 240 A HN 0.278 nan 8.150 nan 0.000 0.444 241 S N -0.781 114.946 115.700 0.045 0.000 2.370 241 S HA -0.243 4.225 4.470 -0.004 0.000 0.226 241 S C 2.170 176.877 174.600 0.178 0.000 1.033 241 S CA 1.759 60.047 58.200 0.146 0.000 1.011 241 S CB -0.432 62.927 63.200 0.264 0.000 0.852 241 S HN 0.663 nan 8.310 nan 0.000 0.457 242 Q N 0.178 120.120 119.800 0.236 0.000 2.096 242 Q HA -0.099 4.239 4.340 -0.004 0.000 0.204 242 Q C 2.506 178.532 176.000 0.043 0.000 0.982 242 Q CA 1.551 57.505 55.803 0.252 0.000 0.850 242 Q CB -0.375 28.518 28.738 0.258 0.000 0.901 242 Q HN 0.709 nan 8.270 nan 0.000 0.422 243 A N 0.960 123.796 122.820 0.027 0.000 1.897 243 A HA -0.013 4.305 4.320 -0.004 0.000 0.215 243 A C 2.291 179.846 177.584 -0.047 0.000 1.181 243 A CA 1.365 53.399 52.037 -0.005 0.000 0.620 243 A CB -0.625 18.379 19.000 0.006 0.000 0.821 243 A HN 0.377 nan 8.150 nan 0.000 0.443 244 A N 0.066 122.855 122.820 -0.051 0.000 1.930 244 A HA -0.127 4.191 4.320 -0.004 0.000 0.217 244 A C 1.698 179.197 177.584 -0.142 0.000 1.175 244 A CA 1.574 53.570 52.037 -0.068 0.000 0.627 244 A CB -0.365 18.615 19.000 -0.032 0.000 0.815 244 A HN 0.557 nan 8.150 nan 0.000 0.443 245 N N -1.325 117.199 118.700 -0.293 0.000 2.205 245 N HA 0.182 4.919 4.740 -0.004 0.000 0.201 245 N C 0.828 175.994 175.510 -0.574 0.000 1.128 245 N CA 0.840 53.578 53.050 -0.519 0.000 0.867 245 N CB 0.722 38.665 38.487 -0.906 0.000 0.996 245 N HN 0.592 nan 8.380 nan 0.000 0.503 246 G N 1.225 109.809 108.800 -0.360 0.000 2.212 246 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.255 246 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.255 246 G C -0.634 174.224 174.900 -0.069 0.000 1.062 246 G CA -0.235 44.763 45.100 -0.170 0.000 0.815 246 G HN 0.429 nan 8.290 nan 0.000 0.497 247 Y N 0.374 120.727 120.300 0.089 0.000 2.326 247 Y HA 0.411 4.959 4.550 -0.004 0.000 0.337 247 Y C 1.767 177.735 175.900 0.114 0.000 1.023 247 Y CA -0.438 57.723 58.100 0.102 0.000 1.143 247 Y CB 1.635 40.184 38.460 0.149 0.000 1.183 247 Y HN 0.286 nan 8.280 nan 0.000 0.485 248 S N 0.306 116.167 115.700 0.267 0.000 2.436 248 S HA 0.021 4.489 4.470 -0.004 0.000 0.228 248 S C -0.025 174.714 174.600 0.231 0.000 1.014 248 S CA 0.491 58.817 58.200 0.209 0.000 0.950 248 S CB 0.158 63.471 63.200 0.188 0.000 0.784 248 S HN 0.653 nan 8.310 nan 0.000 0.504 249 D N -0.723 119.822 120.400 0.241 0.000 2.753 249 D HA 0.440 5.077 4.640 -0.004 0.000 0.224 249 D C -2.055 174.370 176.300 0.209 0.000 1.213 249 D CA -0.450 53.691 54.000 0.236 0.000 0.833 249 D CB 1.921 42.872 40.800 0.252 0.000 1.607 249 D HN 0.261 nan 8.370 nan 0.000 0.463 250 F N 1.504 121.500 119.950 0.077 0.000 2.562 250 F HA 0.376 4.900 4.527 -0.004 0.000 0.319 250 F C -1.313 174.510 175.800 0.039 0.000 1.154 250 F CA -0.568 57.443 58.000 0.018 0.000 0.931 250 F CB 1.492 40.521 39.000 0.048 0.000 1.198 250 F HN 0.021 nan 8.300 nan 0.000 0.444 251 V N 7.286 127.243 119.914 0.071 0.000 2.409 251 V HA 0.386 4.504 4.120 -0.004 0.000 0.291 251 V C -0.241 175.943 176.094 0.149 0.000 1.020 251 V CA -0.590 61.794 62.300 0.140 0.000 0.848 251 V CB 1.401 33.248 31.823 0.041 0.000 0.990 251 V HN 0.728 nan 8.190 nan 0.000 0.430 255 T N 2.975 117.522 114.554 -0.011 0.000 2.728 255 T HA 0.137 4.485 4.350 -0.004 0.000 0.296 255 T C -0.159 174.538 174.700 -0.005 0.000 0.940 255 T CA -0.140 61.950 62.100 -0.016 0.000 1.013 255 T CB 1.091 69.947 68.868 -0.020 0.000 0.912 255 T HN 0.417 nan 8.240 nan 0.000 0.484 256 D N 3.926 124.330 120.400 0.008 0.000 2.393 256 D HA 0.070 4.707 4.640 -0.004 0.000 0.232 256 D C 1.472 177.776 176.300 0.006 0.000 1.192 256 D CA -0.663 53.348 54.000 0.018 0.000 0.882 256 D CB 0.428 41.261 40.800 0.055 0.000 1.038 256 D HN 0.635 nan 8.370 nan 0.000 0.499 257 I N 0.991 121.557 120.570 -0.007 0.000 2.676 257 I HA -0.164 4.004 4.170 -0.004 0.000 0.259 257 I C 1.613 177.724 176.117 -0.011 0.000 1.194 257 I CA 0.349 61.641 61.300 -0.014 0.000 1.473 257 I CB -0.118 37.865 38.000 -0.028 0.000 1.096 257 I HN 0.244 nan 8.210 nan 0.000 0.443 258 L N 1.395 122.614 121.223 -0.007 0.000 2.023 258 L HA -0.080 4.258 4.340 -0.004 0.000 0.205 258 L C 2.012 178.887 176.870 0.008 0.000 1.073 258 L CA 1.384 56.221 54.840 -0.005 0.000 0.745 258 L CB -0.838 41.218 42.059 -0.005 0.000 0.900 258 L HN 0.322 nan 8.230 nan 0.000 0.435 259 N N -0.604 118.110 118.700 0.024 0.000 2.398 259 N HA -0.021 4.717 4.740 -0.004 0.000 0.188 259 N C 0.310 175.845 175.510 0.042 0.000 1.122 259 N CA 0.316 53.391 53.050 0.043 0.000 0.866 259 N CB 0.477 39.008 38.487 0.074 0.000 0.970 259 N HN 0.097 nan 8.380 nan 0.000 0.462 260 S N 1.106 116.817 115.700 0.020 0.000 3.631 260 S HA -0.130 4.337 4.470 -0.004 0.000 0.366 260 S C -0.490 174.099 174.600 -0.018 0.000 0.993 260 S CA 0.390 58.590 58.200 -0.001 0.000 1.167 260 S CB -1.180 62.019 63.200 -0.003 0.000 0.909 260 S HN 0.449 nan 8.310 nan 0.000 0.478 261 N N 0.148 118.839 118.700 -0.015 0.000 2.321 261 N HA 0.628 5.366 4.740 -0.004 0.000 0.290 261 N C -1.009 174.435 175.510 -0.110 0.000 1.212 261 N CA -0.558 52.427 53.050 -0.109 0.000 0.767 261 N CB 2.275 40.763 38.487 0.003 0.000 1.494 261 N HN 0.138 nan 8.380 nan 0.000 0.479 262 S N 0.272 115.833 115.700 -0.231 0.000 2.536 262 S HA 0.303 4.771 4.470 -0.004 0.000 0.287 262 S C -0.713 173.799 174.600 -0.146 0.000 1.101 262 S CA -0.596 57.519 58.200 -0.142 0.000 0.950 262 S CB 2.338 65.455 63.200 -0.139 0.000 1.056 262 S HN 0.528 nan 8.310 nan 0.000 0.481 263 E N 2.307 122.491 120.200 -0.026 0.000 2.197 263 E HA 0.419 4.767 4.350 -0.004 0.000 0.281 263 E C -1.010 175.588 176.600 -0.004 0.000 0.995 263 E CA -0.461 55.958 56.400 0.032 0.000 0.808 263 E CB 0.470 30.204 29.700 0.057 0.000 1.093 263 E HN 0.348 nan 8.360 nan 0.000 0.394 264 I N 5.864 126.441 120.570 0.013 0.000 2.330 264 I HA 0.298 4.465 4.170 -0.004 0.000 0.289 264 I C -0.520 175.643 176.117 0.075 0.000 1.001 264 I CA -0.640 60.681 61.300 0.034 0.000 1.193 264 I CB 0.743 38.801 38.000 0.096 0.000 1.345 264 I HN 0.614 nan 8.210 nan 0.000 0.461 265 L N 6.603 127.885 121.223 0.099 0.000 2.319 265 L HA 0.803 5.141 4.340 -0.004 0.000 0.281 265 L C -0.520 176.445 176.870 0.158 0.000 1.005 265 L CA -0.225 54.691 54.840 0.126 0.000 0.828 265 L CB 1.391 43.501 42.059 0.085 0.000 1.227 265 L HN 0.735 nan 8.230 nan 0.000 0.415 266 A N 6.141 129.058 122.820 0.162 0.000 2.414 266 A HA 0.883 5.201 4.320 -0.004 0.000 0.306 266 A C -1.473 176.210 177.584 0.165 0.000 1.054 266 A CA -0.543 51.613 52.037 0.199 0.000 0.724 266 A CB 1.575 20.716 19.000 0.236 0.000 1.267 266 A HN 0.688 nan 8.150 nan 0.000 0.418 267 L N 0.938 122.273 121.223 0.185 0.000 2.376 267 L HA 0.888 5.226 4.340 -0.004 0.000 0.258 267 L C 0.490 177.467 176.870 0.177 0.000 1.013 267 L CA -0.199 54.728 54.840 0.145 0.000 0.822 267 L CB 2.534 44.653 42.059 0.101 0.000 1.388 267 L HN 1.475 nan 8.230 nan 0.000 0.413 268 G N 0.594 109.480 108.800 0.143 0.000 2.331 268 G HA2 -0.158 3.799 3.960 -0.004 0.000 0.402 268 G HA3 -0.158 3.799 3.960 -0.004 0.000 0.402 268 G C -0.259 174.718 174.900 0.127 0.000 1.275 268 G CA -0.324 44.868 45.100 0.154 0.000 1.003 268 G HN 0.513 nan 8.290 nan 0.000 0.500 269 N N 0.674 119.453 118.700 0.131 0.000 2.223 269 N HA -0.051 4.687 4.740 -0.004 0.000 0.185 269 N C 1.025 176.580 175.510 0.075 0.000 1.016 269 N CA 1.416 54.525 53.050 0.097 0.000 0.863 269 N CB -0.137 38.410 38.487 0.100 0.000 0.983 269 N HN 0.504 nan 8.380 nan 0.000 0.429 270 N N 0.290 119.052 118.700 0.103 0.000 2.535 270 N HA 0.056 4.794 4.740 -0.004 0.000 0.294 270 N C 0.787 176.319 175.510 0.038 0.000 1.408 270 N CA 0.085 53.141 53.050 0.010 0.000 0.927 270 N CB 0.535 38.946 38.487 -0.128 0.000 1.276 270 N HN 0.267 nan 8.380 nan 0.000 0.505 271 T N -1.366 113.241 114.554 0.088 0.000 2.849 271 T HA -0.208 4.139 4.350 -0.004 0.000 0.270 271 T C 1.431 176.186 174.700 0.091 0.000 1.066 271 T CA 1.385 63.558 62.100 0.121 0.000 1.130 271 T CB -0.124 68.809 68.868 0.108 0.000 0.864 271 T HN 0.246 nan 8.240 nan 0.000 0.481 272 D N 1.728 122.143 120.400 0.025 0.000 2.178 272 D HA -0.127 4.511 4.640 -0.004 0.000 0.202 272 D C 1.881 178.153 176.300 -0.046 0.000 0.974 272 D CA 0.947 54.950 54.000 0.004 0.000 0.841 272 D CB -0.351 40.435 40.800 -0.023 0.000 0.953 272 D HN 0.442 nan 8.370 nan 0.000 0.478 273 K N 0.417 120.725 120.400 -0.153 0.000 2.155 273 K HA 0.005 4.323 4.320 -0.004 0.000 0.203 273 K C 2.345 178.872 176.600 -0.122 0.000 1.052 273 K CA 0.551 56.664 56.287 -0.290 0.000 0.948 273 K CB 0.157 32.165 32.500 -0.820 0.000 0.728 273 K HN 0.023 nan 8.250 nan 0.000 0.448 274 V N 2.007 121.959 119.914 0.064 0.000 2.295 274 V HA -0.229 3.888 4.120 -0.004 0.000 0.246 274 V C 1.915 178.154 176.094 0.242 0.000 1.049 274 V CA 1.775 64.215 62.300 0.235 0.000 1.024 274 V CB -0.422 31.633 31.823 0.387 0.000 0.648 274 V HN 0.323 nan 8.190 nan 0.000 0.447 275 E N 0.308 120.681 120.200 0.287 0.000 2.153 275 E HA -0.179 4.169 4.350 -0.004 0.000 0.194 275 E C 2.224 178.871 176.600 0.079 0.000 0.988 275 E CA 1.254 57.872 56.400 0.363 0.000 0.811 275 E CB -0.269 29.600 29.700 0.281 0.000 0.746 275 E HN 0.624 nan 8.360 nan 0.000 0.466 276 A N 1.133 123.930 122.820 -0.039 0.000 1.970 276 A HA 0.113 4.431 4.320 -0.004 0.000 0.216 276 A C 2.315 179.750 177.584 -0.247 0.000 1.170 276 A CA 1.056 53.022 52.037 -0.118 0.000 0.645 276 A CB -0.231 18.697 19.000 -0.120 0.000 0.816 276 A HN 0.260 nan 8.150 nan 0.000 0.447 277 A N -1.336 121.241 122.820 -0.406 0.000 2.015 277 A HA 0.144 4.461 4.320 -0.004 0.000 0.219 277 A C 1.476 178.459 177.584 -1.002 0.000 1.163 277 A CA 1.231 52.826 52.037 -0.737 0.000 0.646 277 A CB -0.524 17.876 19.000 -1.001 0.000 0.806 277 A HN 0.537 nan 8.150 nan 0.000 0.448 278 F N -1.474 118.216 119.950 -0.433 0.000 2.746 278 F HA 0.251 4.775 4.527 -0.004 0.000 0.320 278 F C 0.451 175.949 175.800 -0.504 0.000 1.097 278 F CA -0.377 57.244 58.000 -0.631 0.000 1.195 278 F CB 0.242 38.489 39.000 -1.254 0.000 1.056 278 F HN 0.094 nan 8.300 nan 0.000 0.562 279 N N 1.871 120.457 118.700 -0.191 0.000 2.738 279 N HA -0.225 4.513 4.740 -0.004 0.000 0.249 279 N C -0.649 174.942 175.510 0.135 0.000 1.047 279 N CA 1.271 54.307 53.050 -0.022 0.000 0.707 279 N CB -1.843 36.636 38.487 -0.013 0.000 0.937 279 N HN 0.609 nan 8.380 nan 0.000 0.545 280 F N -2.824 117.191 119.950 0.108 0.000 2.691 280 F HA 0.701 5.225 4.527 -0.004 0.000 0.334 280 F C -0.140 175.701 175.800 0.067 0.000 1.107 280 F CA -1.127 56.927 58.000 0.090 0.000 0.991 280 F CB 1.447 40.509 39.000 0.104 0.000 1.400 280 F HN -0.231 nan 8.300 nan 0.000 0.503 281 T N 2.671 117.338 114.554 0.188 0.000 2.786 281 T HA 0.428 4.776 4.350 -0.004 0.000 0.283 281 T C -0.450 174.136 174.700 -0.190 0.000 0.992 281 T CA -0.523 61.591 62.100 0.024 0.000 0.954 281 T CB 1.301 70.178 68.868 0.015 0.000 0.934 281 T HN 0.389 nan 8.240 nan 0.000 0.440 282 L N 3.832 124.946 121.223 -0.181 0.000 2.369 282 L HA 0.370 4.708 4.340 -0.004 0.000 0.279 282 L C 0.248 176.994 176.870 -0.207 0.000 1.108 282 L CA -0.302 54.384 54.840 -0.257 0.000 0.852 282 L CB 0.119 42.100 42.059 -0.131 0.000 1.169 282 L HN 0.320 nan 8.230 nan 0.000 0.452 283 K N 3.144 123.355 120.400 -0.314 0.000 2.307 283 K HA 0.273 4.590 4.320 -0.004 0.000 0.263 283 K C 0.309 176.696 176.600 -0.354 0.000 0.973 283 K CA -0.525 55.600 56.287 -0.270 0.000 0.846 283 K CB 0.936 33.279 32.500 -0.260 0.000 1.100 283 K HN 0.396 nan 8.250 nan 0.000 0.438 284 N N 3.458 122.055 118.700 -0.173 0.000 2.725 284 N HA -0.247 4.491 4.740 -0.004 0.000 0.249 284 N C -0.992 174.503 175.510 -0.024 0.000 1.103 284 N CA 0.840 53.841 53.050 -0.082 0.000 0.707 284 N CB -0.641 37.822 38.487 -0.039 0.000 1.043 284 N HN 0.862 nan 8.380 nan 0.000 0.553 285 N N -2.191 116.471 118.700 -0.063 0.000 2.901 285 N HA -0.232 4.506 4.740 -0.004 0.000 0.248 285 N C -0.292 175.252 175.510 0.057 0.000 1.044 285 N CA 1.848 54.904 53.050 0.011 0.000 0.847 285 N CB -1.711 36.816 38.487 0.067 0.000 1.127 285 N HN 0.959 nan 8.380 nan 0.000 0.562 286 H N -2.975 116.039 119.070 -0.093 0.000 3.017 286 H HA 0.891 5.445 4.556 -0.004 0.000 0.346 286 H C -0.957 174.218 175.328 -0.254 0.000 1.286 286 H CA -0.335 55.630 56.048 -0.137 0.000 1.120 286 H CB 1.312 31.034 29.762 -0.067 0.000 1.860 286 H HN 0.218 nan 8.280 nan 0.000 0.542 287 A N 1.156 123.847 122.820 -0.216 0.000 2.604 287 A HA 0.492 4.810 4.320 -0.004 0.000 0.295 287 A C -1.967 175.586 177.584 -0.052 0.000 1.067 287 A CA -0.813 51.004 52.037 -0.367 0.000 0.683 287 A CB 1.151 19.428 19.000 -1.205 0.000 1.281 287 A HN 0.621 nan 8.150 nan 0.000 0.407 288 F N 1.243 121.160 119.950 -0.056 0.000 2.427 288 F HA 0.582 5.107 4.527 -0.004 0.000 0.352 288 F C -0.186 175.702 175.800 0.148 0.000 1.100 288 F CA -0.656 57.370 58.000 0.044 0.000 1.191 288 F CB 1.243 40.266 39.000 0.038 0.000 1.128 288 F HN 0.382 nan 8.300 nan 0.000 0.533 289 L N 7.056 127.983 121.223 -0.493 0.000 2.457 289 L HA 0.591 4.929 4.340 -0.004 0.000 0.252 289 L C -0.301 176.156 176.870 -0.688 0.000 1.132 289 L CA -0.423 54.182 54.840 -0.392 0.000 0.938 289 L CB 0.073 41.950 42.059 -0.304 0.000 1.246 289 L HN 0.728 nan 8.230 nan 0.000 0.476 290 A N 2.458 124.807 122.820 -0.784 0.000 2.555 290 A HA 0.432 4.750 4.320 -0.004 0.000 0.233 290 A C 1.577 179.012 177.584 -0.248 0.000 1.060 290 A CA 0.759 52.471 52.037 -0.541 0.000 0.759 290 A CB -0.381 18.561 19.000 -0.097 0.000 0.995 290 A HN 1.956 nan 8.150 nan 0.000 0.506 291 G N 0.214 108.918 108.800 -0.159 0.000 2.189 291 G HA2 0.084 4.041 3.960 -0.004 0.000 0.267 291 G HA3 0.084 4.041 3.960 -0.004 0.000 0.267 291 G C 0.590 175.432 174.900 -0.098 0.000 0.975 291 G CA 0.800 45.847 45.100 -0.089 0.000 0.644 291 G HN 2.291 nan 8.290 nan 0.000 0.537 292 A N -0.156 122.573 122.820 -0.151 0.000 2.309 292 A HA 0.772 5.090 4.320 -0.004 0.000 0.290 292 A C 1.268 178.793 177.584 -0.099 0.000 1.206 292 A CA 0.619 52.579 52.037 -0.127 0.000 0.850 292 A CB 1.215 20.105 19.000 -0.183 0.000 1.118 292 A HN 1.666 nan 8.150 nan 0.000 0.523 293 V N -0.055 119.822 119.914 -0.061 0.000 3.359 293 V HA 0.333 4.450 4.120 -0.004 0.000 0.270 293 V C 0.508 176.588 176.094 -0.024 0.000 1.583 293 V CA 0.808 63.084 62.300 -0.040 0.000 1.019 293 V CB -0.281 31.526 31.823 -0.026 0.000 0.831 293 V HN 0.827 nan 8.190 nan 0.000 0.426 294 S N 1.047 116.734 115.700 -0.022 0.000 2.433 294 S HA 0.506 4.973 4.470 -0.004 0.000 0.310 294 S C 0.804 175.398 174.600 -0.011 0.000 1.097 294 S CA -0.190 58.008 58.200 -0.005 0.000 1.103 294 S CB 1.741 64.943 63.200 0.004 0.000 0.992 294 S HN 0.534 nan 8.310 nan 0.000 0.469 295 R N 4.380 124.879 120.500 -0.002 0.000 2.062 295 R HA -0.065 4.273 4.340 -0.004 0.000 0.231 295 R C 2.184 178.473 176.300 -0.018 0.000 1.136 295 R CA 2.040 58.130 56.100 -0.017 0.000 0.948 295 R CB -0.360 29.942 30.300 0.003 0.000 0.845 295 R HN 0.817 nan 8.270 nan 0.000 0.430 296 K N 0.141 120.555 120.400 0.022 0.000 2.147 296 K HA -0.142 4.176 4.320 -0.004 0.000 0.205 296 K C 1.650 178.253 176.600 0.005 0.000 1.049 296 K CA 1.509 57.815 56.287 0.031 0.000 0.936 296 K CB -0.011 32.526 32.500 0.061 0.000 0.722 296 K HN 0.142 nan 8.250 nan 0.000 0.446 297 K N 0.195 120.597 120.400 0.002 0.000 2.244 297 K HA 0.051 4.368 4.320 -0.004 0.000 0.200 297 K C 1.641 178.241 176.600 -0.000 0.000 1.052 297 K CA 0.609 56.895 56.287 -0.001 0.000 0.980 297 K CB 0.470 32.971 32.500 0.001 0.000 0.838 297 K HN 0.239 nan 8.250 nan 0.000 0.481 298 Q N -0.065 119.737 119.800 0.003 0.000 2.247 298 Q HA 0.112 4.450 4.340 -0.004 0.000 0.211 298 Q C 1.059 177.114 176.000 0.093 0.000 0.861 298 Q CA -0.098 55.718 55.803 0.023 0.000 0.949 298 Q CB 1.232 29.962 28.738 -0.013 0.000 1.115 298 Q HN -0.021 nan 8.270 nan 0.000 0.507 299 V N -1.938 118.019 119.914 0.073 0.000 3.442 299 V HA -0.044 4.073 4.120 -0.004 0.000 0.205 299 V C 1.699 177.820 176.094 0.045 0.000 1.320 299 V CA 0.263 62.672 62.300 0.182 0.000 1.306 299 V CB 0.176 32.021 31.823 0.038 0.000 1.267 299 V HN -0.011 nan 8.190 nan 0.000 0.538 300 V N 1.425 121.251 119.914 -0.148 0.000 2.282 300 V HA -0.182 3.936 4.120 -0.004 0.000 0.249 300 V C -0.193 175.785 176.094 -0.193 0.000 1.057 300 V CA 3.003 65.112 62.300 -0.320 0.000 1.032 300 V CB -1.793 29.765 31.823 -0.443 0.000 0.645 300 V HN 0.447 nan 8.190 nan 0.000 0.447 301 P HA -0.201 nan 4.420 nan 0.000 0.215 301 P C 1.733 178.965 177.300 -0.114 0.000 1.157 301 P CA 1.574 64.624 63.100 -0.083 0.000 0.874 301 P CB -0.170 31.501 31.700 -0.049 0.000 0.790 302 Q N -0.690 119.015 119.800 -0.157 0.000 2.172 302 Q HA -0.039 4.298 4.340 -0.004 0.000 0.200 302 Q C 2.239 178.053 176.000 -0.310 0.000 0.964 302 Q CA 1.204 56.836 55.803 -0.284 0.000 0.855 302 Q CB -1.395 27.049 28.738 -0.489 0.000 0.918 302 Q HN 0.334 nan 8.270 nan 0.000 0.444 303 L N 1.016 122.081 121.223 -0.264 0.000 2.141 303 L HA -0.103 4.235 4.340 -0.004 0.000 0.209 303 L C 2.260 179.125 176.870 -0.008 0.000 1.094 303 L CA 1.398 56.168 54.840 -0.118 0.000 0.763 303 L CB -0.503 41.446 42.059 -0.184 0.000 0.908 303 L HN 0.212 nan 8.230 nan 0.000 0.437 304 T N -1.085 113.413 114.554 -0.095 0.000 2.770 304 T HA -0.216 4.131 4.350 -0.004 0.000 0.263 304 T C 1.734 176.441 174.700 0.013 0.000 1.039 304 T CA 1.375 63.448 62.100 -0.044 0.000 1.142 304 T CB -0.029 68.803 68.868 -0.060 0.000 0.868 304 T HN 0.329 nan 8.240 nan 0.000 0.435 305 E N 1.194 121.375 120.200 -0.033 0.000 2.038 305 E HA -0.162 4.185 4.350 -0.004 0.000 0.195 305 E C 2.376 178.962 176.600 -0.023 0.000 1.000 305 E CA 1.658 58.036 56.400 -0.037 0.000 0.803 305 E CB -0.062 29.593 29.700 -0.076 0.000 0.750 305 E HN 0.567 nan 8.360 nan 0.000 0.448 306 S N -0.163 115.513 115.700 -0.039 0.000 2.368 306 S HA -0.158 4.309 4.470 -0.004 0.000 0.225 306 S C 1.805 176.375 174.600 -0.050 0.000 1.030 306 S CA 1.079 59.237 58.200 -0.071 0.000 0.999 306 S CB -0.615 62.502 63.200 -0.137 0.000 0.844 306 S HN 0.247 nan 8.310 nan 0.000 0.459 307 F N 2.394 122.293 119.950 -0.086 0.000 2.407 307 F HA 0.178 4.703 4.527 -0.004 0.000 0.299 307 F C 1.638 177.415 175.800 -0.039 0.000 1.097 307 F CA 0.395 58.365 58.000 -0.050 0.000 1.422 307 F CB -0.680 38.297 39.000 -0.040 0.000 1.067 307 F HN 0.359 nan 8.300 nan 0.000 0.539 308 N N -2.441 116.332 118.700 0.122 0.000 2.056 308 N HA -0.153 4.585 4.740 -0.004 0.000 0.215 308 N C 0.834 176.376 175.510 0.053 0.000 0.773 308 N CA 0.454 53.537 53.050 0.055 0.000 4.261 308 N CB -1.538 36.971 38.487 0.037 0.000 0.789 308 N HN 0.304 nan 8.380 nan 0.000 0.290 309 G N 0.000 108.841 108.800 0.068 0.000 5.446 309 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 309 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 309 G CA 0.000 45.127 45.100 0.045 0.000 0.502 309 G HN 0.000 nan 8.290 nan 0.000 0.925