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 2pn1_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXQKPHLLIT SAGRRAKLVE YFVKEFKTGR VSTADCSPLA SALYXADQHY DATA SEQUENCE IVPKIDEVEY IDHLLTLCQD EGVTALLTLI DPELGLLAQA TERFQAIGVT DATA SEQUENCE VIVSPYAACE LCFDKYTXYE YCLRQGIAHA RTYATXASFE EALAAGEVQL DATA SEQUENCE PVFVKPRNGX XXXXXXXXXX XXXXXXXXXX XXDLIVQELL VGQELGVDAY DATA SEQUENCE VDLISGKVTS IFIKEKLTXR AGETDKSRSV LRDDVFELVE HVLDGSGLVG DATA SEQUENCE PLDFDLFDVA GTLYLSEINP RFGGGYPHAY ECGVNFPAQL YRNLXHEINV DATA SEQUENCE PQIGQYLDDI YXLKHDTVTL ISAAELQKIK R 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.946 174.900 0.076 0.000 0.946 0 G CA 0.000 45.145 45.100 0.075 0.000 0.502 3 K N 2.440 122.886 120.400 0.076 0.000 2.579 3 K HA 0.385 4.704 4.320 -0.001 0.000 0.225 3 K C -2.620 174.069 176.600 0.148 0.000 0.992 3 K CA -1.383 54.974 56.287 0.117 0.000 1.018 3 K CB 2.193 34.754 32.500 0.102 0.000 1.249 3 K HN -0.106 nan 8.250 nan 0.000 0.489 4 P HA 0.019 nan 4.420 nan 0.000 0.274 4 P C -1.045 176.491 177.300 0.393 0.000 1.231 4 P CA -0.069 63.186 63.100 0.258 0.000 0.790 4 P CB 0.702 32.556 31.700 0.256 0.000 0.951 5 H N 1.802 121.001 119.070 0.214 0.000 2.786 5 H HA 0.402 4.957 4.556 -0.001 0.000 0.284 5 H C -0.943 174.450 175.328 0.110 0.000 1.104 5 H CA -1.076 55.067 56.048 0.158 0.000 1.339 5 H CB 0.560 30.381 29.762 0.099 0.000 1.427 5 H HN 0.174 nan 8.280 nan 0.000 0.497 6 L N 5.969 127.355 121.223 0.272 0.000 2.290 6 L HA 0.243 4.582 4.340 -0.001 0.000 0.284 6 L C -1.320 175.510 176.870 -0.066 0.000 1.078 6 L CA -0.506 54.334 54.840 0.001 0.000 0.815 6 L CB 0.779 42.658 42.059 -0.300 0.000 1.162 6 L HN 0.568 nan 8.230 nan 0.000 0.435 7 L N 6.913 128.054 121.223 -0.137 0.000 2.272 7 L HA 0.528 4.868 4.340 -0.001 0.000 0.289 7 L C -0.679 176.094 176.870 -0.162 0.000 1.032 7 L CA 0.064 54.827 54.840 -0.129 0.000 0.810 7 L CB 0.847 42.814 42.059 -0.153 0.000 1.205 7 L HN 0.544 nan 8.230 nan 0.000 0.422 8 I N 5.086 125.557 120.570 -0.164 0.000 2.307 8 I HA 0.274 4.444 4.170 -0.001 0.000 0.289 8 I C 0.371 176.435 176.117 -0.089 0.000 1.021 8 I CA -0.393 60.795 61.300 -0.187 0.000 1.224 8 I CB 1.228 39.060 38.000 -0.280 0.000 1.376 8 I HN 0.700 nan 8.210 nan 0.000 0.470 9 T N 0.871 115.393 114.554 -0.055 0.000 2.934 9 T HA 0.310 4.660 4.350 -0.001 0.000 0.283 9 T C 0.612 175.319 174.700 0.012 0.000 1.005 9 T CA -0.630 61.479 62.100 0.016 0.000 1.041 9 T CB 1.493 70.405 68.868 0.073 0.000 1.042 9 T HN 0.561 nan 8.240 nan 0.000 0.505 10 S N -0.048 115.672 115.700 0.034 0.000 3.559 10 S HA -0.201 4.268 4.470 -0.001 0.000 0.369 10 S C 1.425 176.016 174.600 -0.015 0.000 0.987 10 S CA 0.326 58.529 58.200 0.005 0.000 1.187 10 S CB -1.863 61.332 63.200 -0.007 0.000 0.914 10 S HN 1.239 nan 8.310 nan 0.000 0.480 11 A N 0.787 123.588 122.820 -0.033 0.000 1.933 11 A HA 0.342 4.661 4.320 -0.001 0.000 0.218 11 A C 2.270 179.822 177.584 -0.053 0.000 1.175 11 A CA 1.785 53.786 52.037 -0.060 0.000 0.628 11 A CB -1.224 17.721 19.000 -0.091 0.000 0.814 11 A HN 2.086 nan 8.150 nan 0.000 0.444 12 G N -0.632 108.141 108.800 -0.046 0.000 2.690 12 G HA2 -0.434 3.526 3.960 -0.001 0.000 0.334 12 G HA3 -0.434 3.526 3.960 -0.001 0.000 0.334 12 G C 1.060 175.936 174.900 -0.040 0.000 1.250 12 G CA 1.160 46.239 45.100 -0.034 0.000 0.994 12 G HN 0.706 nan 8.290 nan 0.000 0.549 13 R N 1.095 121.577 120.500 -0.030 0.000 2.359 13 R HA 0.212 4.552 4.340 -0.001 0.000 0.231 13 R C 1.064 177.335 176.300 -0.048 0.000 0.913 13 R CA -0.049 56.032 56.100 -0.032 0.000 1.075 13 R CB 0.031 30.320 30.300 -0.018 0.000 1.087 13 R HN 0.387 nan 8.270 nan 0.000 0.515 14 R N 0.417 120.884 120.500 -0.055 0.000 4.496 14 R HA 0.150 4.489 4.340 -0.001 0.000 0.211 14 R C 0.692 176.923 176.300 -0.115 0.000 1.738 14 R CA 0.090 56.147 56.100 -0.072 0.000 1.528 14 R CB 0.724 30.993 30.300 -0.051 0.000 1.414 14 R HN 0.159 nan 8.270 nan 0.000 0.812 15 A N 1.415 124.161 122.820 -0.124 0.000 1.873 15 A HA -0.206 4.114 4.320 -0.001 0.000 0.215 15 A C 2.152 179.597 177.584 -0.231 0.000 1.186 15 A CA 1.273 53.223 52.037 -0.145 0.000 0.616 15 A CB -0.085 18.846 19.000 -0.115 0.000 0.823 15 A HN 0.246 nan 8.150 nan 0.000 0.442 16 K N -0.322 119.898 120.400 -0.299 0.000 2.057 16 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 16 K C 1.705 177.827 176.600 -0.796 0.000 1.049 16 K CA 1.455 57.414 56.287 -0.547 0.000 0.931 16 K CB -0.608 31.599 32.500 -0.489 0.000 0.714 16 K HN 0.310 nan 8.250 nan 0.000 0.440 17 L N 0.130 121.094 121.223 -0.432 0.000 2.046 17 L HA -0.089 4.251 4.340 -0.001 0.000 0.208 17 L C 1.951 178.756 176.870 -0.109 0.000 1.077 17 L CA 1.517 56.205 54.840 -0.253 0.000 0.747 17 L CB -0.565 41.395 42.059 -0.165 0.000 0.896 17 L HN 0.066 nan 8.230 nan 0.000 0.432 18 V N -0.380 119.468 119.914 -0.110 0.000 2.407 18 V HA -0.263 3.857 4.120 -0.001 0.000 0.248 18 V C 2.483 178.551 176.094 -0.044 0.000 1.055 18 V CA 1.841 64.124 62.300 -0.030 0.000 1.049 18 V CB -0.724 31.043 31.823 -0.093 0.000 0.662 18 V HN 0.488 nan 8.190 nan 0.000 0.455 19 E N -0.624 119.466 120.200 -0.183 0.000 2.085 19 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 19 E C 2.226 178.750 176.600 -0.127 0.000 0.994 19 E CA 1.706 57.995 56.400 -0.185 0.000 0.801 19 E CB -0.238 29.290 29.700 -0.286 0.000 0.743 19 E HN 0.683 nan 8.360 nan 0.000 0.453 20 Y N -0.329 119.823 120.300 -0.247 0.000 2.181 20 Y HA -0.188 4.361 4.550 -0.001 0.000 0.288 20 Y C 2.069 177.832 175.900 -0.228 0.000 1.146 20 Y CA 0.781 58.633 58.100 -0.414 0.000 1.164 20 Y CB -0.821 37.172 38.460 -0.779 0.000 0.982 20 Y HN 0.045 nan 8.280 nan 0.000 0.515 21 F N -0.812 119.154 119.950 0.026 0.000 2.102 21 F HA -0.203 4.323 4.527 -0.001 0.000 0.298 21 F C 2.422 178.224 175.800 0.004 0.000 1.105 21 F CA 1.332 59.338 58.000 0.009 0.000 1.239 21 F CB -1.034 37.870 39.000 -0.160 0.000 0.991 21 F HN -0.220 nan 8.300 nan 0.000 0.474 22 V N 0.215 120.212 119.914 0.138 0.000 2.287 22 V HA -0.358 3.762 4.120 -0.001 0.000 0.248 22 V C 2.459 178.608 176.094 0.093 0.000 1.053 22 V CA 2.190 64.537 62.300 0.077 0.000 1.027 22 V CB -0.674 31.164 31.823 0.025 0.000 0.646 22 V HN 0.288 nan 8.190 nan 0.000 0.447 23 K N -0.330 120.120 120.400 0.084 0.000 2.057 23 K HA -0.195 4.125 4.320 -0.001 0.000 0.207 23 K C 2.085 178.725 176.600 0.066 0.000 1.049 23 K CA 1.537 57.870 56.287 0.077 0.000 0.931 23 K CB -0.040 32.524 32.500 0.106 0.000 0.714 23 K HN 0.419 nan 8.250 nan 0.000 0.440 24 E N -0.145 120.119 120.200 0.107 0.000 2.299 24 E HA -0.062 4.288 4.350 -0.001 0.000 0.193 24 E C 0.101 176.599 176.600 -0.169 0.000 0.998 24 E CA 0.327 56.749 56.400 0.037 0.000 0.851 24 E CB 0.040 29.808 29.700 0.112 0.000 0.795 24 E HN 0.170 nan 8.360 nan 0.000 0.492 25 F N 2.585 122.379 119.950 -0.261 0.000 2.679 25 F HA 0.055 4.582 4.527 -0.000 0.000 0.351 25 F C 1.415 176.941 175.800 -0.457 0.000 1.279 25 F CA -0.208 57.532 58.000 -0.433 0.000 1.227 25 F CB 0.274 39.286 39.000 0.020 0.000 1.623 25 F HN -0.282 nan 8.300 nan 0.000 0.666 26 K N -0.075 119.873 120.400 -0.755 0.000 2.280 26 K HA -0.065 4.255 4.320 -0.001 0.000 0.202 26 K C 0.979 177.524 176.600 -0.091 0.000 1.047 26 K CA 0.679 56.775 56.287 -0.318 0.000 0.942 26 K CB -0.529 31.808 32.500 -0.270 0.000 0.739 26 K HN 0.525 nan 8.250 nan 0.000 0.457 27 T N -3.516 111.038 114.554 0.000 0.000 2.916 27 T HA 0.640 4.990 4.350 -0.001 0.000 0.292 27 T C 0.611 175.444 174.700 0.222 0.000 1.055 27 T CA -0.194 61.995 62.100 0.148 0.000 1.009 27 T CB 2.637 71.627 68.868 0.203 0.000 1.118 27 T HN 0.311 nan 8.240 nan 0.000 0.497 28 G N 1.167 110.072 108.800 0.175 0.000 2.525 28 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.248 28 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.248 28 G C -0.482 174.518 174.900 0.166 0.000 1.238 28 G CA 0.090 45.305 45.100 0.193 0.000 0.926 28 G HN 1.037 nan 8.290 nan 0.000 0.574 29 R N -1.596 119.013 120.500 0.181 0.000 2.698 29 R HA 0.629 4.969 4.340 -0.001 0.000 0.275 29 R C -1.508 174.817 176.300 0.042 0.000 1.001 29 R CA -0.706 55.398 56.100 0.008 0.000 0.896 29 R CB 2.123 32.215 30.300 -0.347 0.000 1.218 29 R HN 0.784 nan 8.270 nan 0.000 0.462 30 V N 2.677 122.557 119.914 -0.056 0.000 2.444 30 V HA 0.475 4.595 4.120 -0.001 0.000 0.294 30 V C -0.571 175.502 176.094 -0.034 0.000 1.022 30 V CA -0.477 61.733 62.300 -0.149 0.000 0.850 30 V CB 1.750 33.409 31.823 -0.272 0.000 0.992 30 V HN 0.821 nan 8.190 nan 0.000 0.426 31 S N 2.554 118.292 115.700 0.064 0.000 2.638 31 S HA 0.860 5.329 4.470 -0.001 0.000 0.302 31 S C -0.055 174.560 174.600 0.026 0.000 1.096 31 S CA -0.714 57.550 58.200 0.108 0.000 0.953 31 S CB 2.277 65.719 63.200 0.405 0.000 1.107 31 S HN 0.915 nan 8.310 nan 0.000 0.503 32 T N -1.311 113.255 114.554 0.020 0.000 2.916 32 T HA 0.909 5.258 4.350 -0.001 0.000 0.292 32 T C -0.762 173.979 174.700 0.069 0.000 1.055 32 T CA -0.948 61.145 62.100 -0.011 0.000 1.009 32 T CB 1.726 70.545 68.868 -0.081 0.000 1.118 32 T HN 0.856 nan 8.240 nan 0.000 0.497 33 A N 1.010 123.860 122.820 0.050 0.000 2.572 33 A HA 0.864 5.183 4.320 -0.001 0.000 0.295 33 A C -1.415 176.200 177.584 0.051 0.000 1.072 33 A CA -0.675 51.420 52.037 0.096 0.000 0.691 33 A CB 1.868 20.956 19.000 0.145 0.000 1.291 33 A HN 1.039 nan 8.150 nan 0.000 0.404 34 D N -0.887 119.551 120.400 0.062 0.000 2.653 34 D HA 0.339 4.978 4.640 -0.001 0.000 0.258 34 D C 0.742 177.085 176.300 0.072 0.000 1.252 34 D CA 0.254 54.282 54.000 0.047 0.000 0.777 34 D CB 1.224 42.018 40.800 -0.011 0.000 1.339 34 D HN 0.773 nan 8.370 nan 0.000 0.422 35 C N 0.050 119.386 119.300 0.061 0.000 2.514 35 C HA 0.399 4.859 4.460 -0.001 0.000 0.271 35 C C 0.979 175.996 174.990 0.046 0.000 1.399 35 C CA -0.166 58.889 59.018 0.062 0.000 1.765 35 C CB -0.984 26.779 27.740 0.039 0.000 1.893 35 C HN 0.295 nan 8.230 nan 0.000 0.531 36 S N 1.654 117.373 115.700 0.032 0.000 2.473 36 S HA 0.563 5.032 4.470 -0.001 0.000 0.307 36 S C -1.553 173.069 174.600 0.037 0.000 1.094 36 S CA -1.021 57.198 58.200 0.032 0.000 1.070 36 S CB 1.678 64.892 63.200 0.023 0.000 1.019 36 S HN 0.262 nan 8.310 nan 0.000 0.480 37 P HA 0.016 nan 4.420 nan 0.000 0.230 37 P C 0.803 178.197 177.300 0.157 0.000 1.158 37 P CA 0.645 63.811 63.100 0.109 0.000 0.769 37 P CB -0.009 31.761 31.700 0.117 0.000 0.807 38 L N -0.968 120.310 121.223 0.093 0.000 2.627 38 L HA 0.218 4.557 4.340 -0.001 0.000 0.232 38 L C 1.082 177.998 176.870 0.077 0.000 1.150 38 L CA -0.463 54.430 54.840 0.087 0.000 0.917 38 L CB -0.493 41.591 42.059 0.043 0.000 1.104 38 L HN -0.137 nan 8.230 nan 0.000 0.445 39 A N 0.269 123.118 122.820 0.048 0.000 2.350 39 A HA 0.279 4.599 4.320 -0.001 0.000 0.293 39 A C 1.523 179.105 177.584 -0.003 0.000 1.231 39 A CA 0.121 52.154 52.037 -0.006 0.000 0.883 39 A CB 0.374 19.341 19.000 -0.054 0.000 1.133 39 A HN 0.410 nan 8.150 nan 0.000 0.533 40 S N 3.212 118.932 115.700 0.035 0.000 2.387 40 S HA -0.207 4.263 4.470 -0.001 0.000 0.230 40 S C 1.925 176.522 174.600 -0.006 0.000 1.035 40 S CA 1.429 59.672 58.200 0.073 0.000 1.014 40 S CB -0.564 62.651 63.200 0.024 0.000 0.836 40 S HN 1.325 nan 8.310 nan 0.000 0.466 41 A N 2.036 124.807 122.820 -0.081 0.000 2.024 41 A HA 0.095 4.414 4.320 -0.001 0.000 0.220 41 A C 2.259 179.719 177.584 -0.206 0.000 1.164 41 A CA 1.349 53.313 52.037 -0.122 0.000 0.643 41 A CB -0.906 18.028 19.000 -0.109 0.000 0.806 41 A HN 0.563 nan 8.150 nan 0.000 0.451 42 L N -1.620 119.385 121.223 -0.363 0.000 2.051 42 L HA -0.213 4.126 4.340 -0.001 0.000 0.214 42 L C 1.209 177.649 176.870 -0.717 0.000 1.076 42 L CA 0.936 55.407 54.840 -0.616 0.000 0.758 42 L CB -0.712 40.717 42.059 -1.051 0.000 0.890 42 L HN 0.466 nan 8.230 nan 0.000 0.433 46 D N 0.206 120.605 120.400 -0.000 0.000 2.097 46 D HA -0.069 4.570 4.640 -0.001 0.000 0.195 46 D C 0.574 176.736 176.300 -0.229 0.000 0.989 46 D CA 1.977 55.950 54.000 -0.045 0.000 0.827 46 D CB 0.205 40.973 40.800 -0.054 0.000 0.966 46 D HN 0.571 nan 8.370 nan 0.000 0.456 47 Q N 0.113 119.745 119.800 -0.279 0.000 2.307 47 Q HA 0.320 4.660 4.340 -0.001 0.000 0.262 47 Q C -0.794 174.811 176.000 -0.657 0.000 0.961 47 Q CA -0.585 54.886 55.803 -0.552 0.000 0.882 47 Q CB 1.782 30.357 28.738 -0.272 0.000 1.264 47 Q HN 0.467 nan 8.270 nan 0.000 0.446 48 H N 0.931 119.599 119.070 -0.670 0.000 2.717 48 H HA 0.503 5.059 4.556 -0.001 0.000 0.366 48 H C -1.363 173.509 175.328 -0.760 0.000 1.132 48 H CA -0.868 54.829 56.048 -0.584 0.000 1.180 48 H CB 0.984 30.489 29.762 -0.428 0.000 1.678 48 H HN 0.531 nan 8.280 nan 0.000 0.537 49 Y N 0.762 121.091 120.300 0.049 0.000 2.477 49 Y HA 0.363 4.912 4.550 -0.001 0.000 0.347 49 Y C -0.373 175.550 175.900 0.040 0.000 0.981 49 Y CA -1.178 56.943 58.100 0.035 0.000 1.033 49 Y CB 1.712 40.178 38.460 0.009 0.000 1.245 49 Y HN 0.418 nan 8.280 nan 0.000 0.455 50 I N 3.703 124.395 120.570 0.204 0.000 2.342 50 I HA 0.436 4.605 4.170 -0.001 0.000 0.291 50 I C -0.021 176.193 176.117 0.162 0.000 1.010 50 I CA -0.664 60.723 61.300 0.146 0.000 1.308 50 I CB 0.949 39.019 38.000 0.116 0.000 1.400 50 I HN 0.461 nan 8.210 nan 0.000 0.488 51 V N 4.932 124.940 119.914 0.157 0.000 3.113 51 V HA 0.790 4.910 4.120 -0.001 0.000 0.316 51 V C -2.710 173.492 176.094 0.181 0.000 1.125 51 V CA -2.462 59.942 62.300 0.173 0.000 1.026 51 V CB 1.446 33.377 31.823 0.180 0.000 1.080 51 V HN 0.481 nan 8.190 nan 0.000 0.444 52 P HA 0.238 nan 4.420 nan 0.000 0.271 52 P C -0.690 176.721 177.300 0.186 0.000 1.244 52 P CA -0.314 62.870 63.100 0.140 0.000 0.793 52 P CB 0.260 31.982 31.700 0.036 0.000 0.984 53 K N 1.012 121.434 120.400 0.038 0.000 2.355 53 K HA 0.082 4.402 4.320 -0.001 0.000 0.270 53 K C 1.616 178.055 176.600 -0.268 0.000 1.003 53 K CA -0.020 56.219 56.287 -0.080 0.000 0.957 53 K CB 0.158 32.621 32.500 -0.061 0.000 0.939 53 K HN 0.466 nan 8.250 nan 0.000 0.482 54 I N -0.660 119.598 120.570 -0.520 0.000 2.454 54 I HA -0.242 3.928 4.170 -0.001 0.000 0.254 54 I C 1.238 177.130 176.117 -0.375 0.000 1.156 54 I CA 1.520 62.310 61.300 -0.851 0.000 1.433 54 I CB -0.337 37.261 38.000 -0.669 0.000 1.082 54 I HN 0.567 nan 8.210 nan 0.000 0.432 55 D N 0.831 121.114 120.400 -0.195 0.000 2.355 55 D HA -0.041 4.599 4.640 -0.001 0.000 0.218 55 D C 0.482 176.757 176.300 -0.043 0.000 1.004 55 D CA 0.132 54.080 54.000 -0.088 0.000 0.880 55 D CB -0.524 40.243 40.800 -0.055 0.000 0.911 55 D HN 0.561 nan 8.370 nan 0.000 0.528 56 E N 0.424 120.601 120.200 -0.039 0.000 2.373 56 E HA 0.100 4.450 4.350 -0.001 0.000 0.267 56 E C 1.159 177.774 176.600 0.024 0.000 1.032 56 E CA -0.407 55.989 56.400 -0.007 0.000 0.889 56 E CB 2.204 31.895 29.700 -0.014 0.000 0.984 56 E HN -0.133 nan 8.360 nan 0.000 0.425 57 V N 2.916 122.837 119.914 0.011 0.000 2.287 57 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 57 V C 2.093 178.205 176.094 0.030 0.000 1.053 57 V CA 2.154 64.467 62.300 0.021 0.000 1.027 57 V CB -0.653 31.175 31.823 0.009 0.000 0.646 57 V HN 0.767 nan 8.190 nan 0.000 0.447 58 E N -0.258 119.938 120.200 -0.006 0.000 2.512 58 E HA -0.195 4.155 4.350 -0.001 0.000 0.195 58 E C 1.762 178.339 176.600 -0.038 0.000 1.083 58 E CA 0.267 56.652 56.400 -0.026 0.000 0.873 58 E CB -0.603 29.040 29.700 -0.096 0.000 0.897 58 E HN 0.684 nan 8.360 nan 0.000 0.514 59 Y N 1.807 122.055 120.300 -0.087 0.000 2.097 59 Y HA -0.230 4.320 4.550 -0.001 0.000 0.282 59 Y C 2.056 177.987 175.900 0.052 0.000 1.152 59 Y CA 1.820 59.895 58.100 -0.041 0.000 1.136 59 Y CB -0.117 38.331 38.460 -0.020 0.000 0.975 59 Y HN -0.037 nan 8.280 nan 0.000 0.498 60 I N 0.427 121.011 120.570 0.023 0.000 2.226 60 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 60 I C 1.928 177.977 176.117 -0.114 0.000 1.100 60 I CA 1.615 62.897 61.300 -0.029 0.000 1.374 60 I CB -1.441 36.601 38.000 0.069 0.000 1.057 60 I HN 0.270 nan 8.210 nan 0.000 0.413 61 D N 0.032 120.403 120.400 -0.048 0.000 2.116 61 D HA -0.209 4.431 4.640 -0.001 0.000 0.193 61 D C 2.202 178.486 176.300 -0.028 0.000 0.998 61 D CA 1.385 55.362 54.000 -0.038 0.000 0.836 61 D CB -0.447 40.386 40.800 0.055 0.000 0.951 61 D HN 0.483 nan 8.370 nan 0.000 0.449 62 H N -0.140 118.834 119.070 -0.160 0.000 2.353 62 H HA 0.000 4.556 4.556 -0.001 0.000 0.300 62 H C 2.381 177.584 175.328 -0.208 0.000 1.090 62 H CA 0.523 56.471 56.048 -0.166 0.000 1.327 62 H CB 0.042 29.720 29.762 -0.139 0.000 1.383 62 H HN 0.127 nan 8.280 nan 0.000 0.508 63 L N 0.549 121.678 121.223 -0.156 0.000 2.083 63 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 63 L C 2.520 179.372 176.870 -0.030 0.000 1.083 63 L CA 0.733 55.506 54.840 -0.111 0.000 0.752 63 L CB -0.319 41.721 42.059 -0.033 0.000 0.899 63 L HN 0.225 nan 8.230 nan 0.000 0.433 64 L N -0.922 120.193 121.223 -0.180 0.000 2.046 64 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 64 L C 2.597 179.361 176.870 -0.178 0.000 1.077 64 L CA 1.564 56.230 54.840 -0.290 0.000 0.747 64 L CB -0.838 40.953 42.059 -0.446 0.000 0.896 64 L HN 0.237 nan 8.230 nan 0.000 0.432 65 T N 0.081 114.528 114.554 -0.178 0.000 2.777 65 T HA -0.179 4.170 4.350 -0.001 0.000 0.266 65 T C 1.824 176.419 174.700 -0.175 0.000 1.040 65 T CA 1.214 63.210 62.100 -0.173 0.000 1.141 65 T CB -0.265 68.477 68.868 -0.210 0.000 0.868 65 T HN 0.107 nan 8.240 nan 0.000 0.444 66 L N 1.006 122.111 121.223 -0.195 0.000 2.042 66 L HA -0.064 4.276 4.340 -0.001 0.000 0.210 66 L C 2.499 179.220 176.870 -0.250 0.000 1.076 66 L CA 1.522 56.204 54.840 -0.262 0.000 0.749 66 L CB -0.991 40.890 42.059 -0.297 0.000 0.893 66 L HN 0.308 nan 8.230 nan 0.000 0.432 67 C N -0.626 118.577 119.300 -0.161 0.000 2.413 67 C HA -0.189 4.270 4.460 -0.001 0.000 0.276 67 C C 2.732 177.660 174.990 -0.104 0.000 1.236 67 C CA 1.086 60.031 59.018 -0.121 0.000 1.735 67 C CB -0.939 26.810 27.740 0.014 0.000 2.031 67 C HN 0.618 nan 8.230 nan 0.000 0.474 68 Q N 0.373 120.119 119.800 -0.091 0.000 2.050 68 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 68 Q C 1.763 177.723 176.000 -0.067 0.000 0.980 68 Q CA 1.554 57.315 55.803 -0.070 0.000 0.840 68 Q CB -0.280 28.412 28.738 -0.077 0.000 0.898 68 Q HN 0.638 nan 8.270 nan 0.000 0.424 69 D N 0.469 120.812 120.400 -0.095 0.000 2.144 69 D HA -0.118 4.522 4.640 -0.001 0.000 0.199 69 D C 1.208 177.473 176.300 -0.059 0.000 0.984 69 D CA 1.034 54.985 54.000 -0.081 0.000 0.834 69 D CB 0.042 40.778 40.800 -0.108 0.000 0.955 69 D HN 0.187 nan 8.370 nan 0.000 0.465 70 E N -0.462 119.682 120.200 -0.093 0.000 2.476 70 E HA 0.219 4.568 4.350 -0.001 0.000 0.196 70 E C 0.978 177.631 176.600 0.087 0.000 1.029 70 E CA 0.078 56.472 56.400 -0.011 0.000 0.896 70 E CB 0.505 30.132 29.700 -0.122 0.000 1.012 70 E HN 0.211 nan 8.360 nan 0.000 0.475 71 G N 1.684 110.504 108.800 0.034 0.000 2.273 71 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.280 71 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.280 71 G C 0.448 175.392 174.900 0.074 0.000 1.047 71 G CA 0.417 45.569 45.100 0.087 0.000 0.869 71 G HN 0.179 nan 8.290 nan 0.000 0.502 72 V N 0.550 120.369 119.914 -0.158 0.000 2.572 72 V HA 0.393 4.513 4.120 -0.001 0.000 0.291 72 V C 1.803 177.858 176.094 -0.066 0.000 1.039 72 V CA 1.103 63.206 62.300 -0.327 0.000 1.055 72 V CB 1.219 32.819 31.823 -0.371 0.000 0.969 72 V HN 0.802 nan 8.190 nan 0.000 0.482 73 T N 1.019 115.582 114.554 0.014 0.000 3.023 73 T HA 0.529 4.879 4.350 -0.001 0.000 0.249 73 T C 0.414 175.144 174.700 0.050 0.000 1.050 73 T CA 0.513 62.653 62.100 0.067 0.000 1.088 73 T CB 0.449 69.391 68.868 0.123 0.000 0.946 73 T HN 0.998 nan 8.240 nan 0.000 0.480 74 A N 0.376 123.212 122.820 0.025 0.000 2.572 74 A HA 0.793 5.113 4.320 -0.001 0.000 0.295 74 A C -1.835 175.703 177.584 -0.078 0.000 1.072 74 A CA -0.881 51.157 52.037 0.002 0.000 0.691 74 A CB 1.534 20.580 19.000 0.077 0.000 1.291 74 A HN 0.454 nan 8.150 nan 0.000 0.404 75 L N 1.264 122.407 121.223 -0.133 0.000 2.401 75 L HA 0.872 5.212 4.340 -0.001 0.000 0.266 75 L C -1.914 174.859 176.870 -0.162 0.000 0.991 75 L CA -0.973 53.745 54.840 -0.203 0.000 0.818 75 L CB 1.964 43.797 42.059 -0.376 0.000 1.321 75 L HN 0.807 nan 8.230 nan 0.000 0.413 76 L N 3.093 124.229 121.223 -0.146 0.000 2.455 76 L HA 0.605 4.944 4.340 -0.001 0.000 0.264 76 L C -0.675 176.147 176.870 -0.079 0.000 0.968 76 L CA 0.170 54.955 54.840 -0.092 0.000 0.827 76 L CB 2.387 44.395 42.059 -0.085 0.000 1.317 76 L HN 0.613 nan 8.230 nan 0.000 0.407 77 T N 3.834 118.367 114.554 -0.035 0.000 2.945 77 T HA 0.533 4.882 4.350 -0.001 0.000 0.286 77 T C 0.648 175.370 174.700 0.037 0.000 1.025 77 T CA -0.478 61.616 62.100 -0.010 0.000 1.039 77 T CB 0.772 69.634 68.868 -0.010 0.000 1.068 77 T HN 0.626 nan 8.240 nan 0.000 0.497 78 L N 3.515 124.760 121.223 0.037 0.000 2.693 78 L HA 0.461 4.801 4.340 -0.001 0.000 0.235 78 L C 0.491 177.402 176.870 0.069 0.000 1.127 78 L CA -0.093 54.795 54.840 0.081 0.000 0.914 78 L CB -0.005 42.082 42.059 0.047 0.000 1.193 78 L HN 0.593 nan 8.230 nan 0.000 0.502 79 I N -5.048 115.541 120.570 0.032 0.000 2.646 79 I HA 0.395 4.565 4.170 -0.001 0.000 0.299 79 I C 0.300 176.417 176.117 0.000 0.000 1.036 79 I CA -0.750 60.565 61.300 0.025 0.000 1.074 79 I CB 1.946 39.950 38.000 0.007 0.000 1.258 79 I HN -0.158 nan 8.210 nan 0.000 0.430 80 D N 4.621 125.044 120.400 0.037 0.000 2.104 80 D HA -0.096 4.543 4.640 -0.001 0.000 0.194 80 D C -0.730 175.425 176.300 -0.241 0.000 0.994 80 D CA 1.908 55.922 54.000 0.024 0.000 0.830 80 D CB -1.331 39.637 40.800 0.280 0.000 0.959 80 D HN 0.552 nan 8.370 nan 0.000 0.452 81 P HA -0.071 nan 4.420 nan 0.000 0.222 81 P C 1.152 178.252 177.300 -0.333 0.000 1.147 81 P CA 0.956 63.809 63.100 -0.412 0.000 0.790 81 P CB -0.014 31.634 31.700 -0.087 0.000 0.780 82 E N -0.671 119.404 120.200 -0.208 0.000 2.385 82 E HA -0.017 4.332 4.350 -0.001 0.000 0.194 82 E C 1.747 178.280 176.600 -0.112 0.000 1.013 82 E CA 0.090 56.405 56.400 -0.141 0.000 0.866 82 E CB -0.325 29.322 29.700 -0.089 0.000 0.832 82 E HN 0.150 nan 8.360 nan 0.000 0.500 83 L N 0.049 121.178 121.223 -0.157 0.000 1.970 83 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 83 L C 2.598 179.414 176.870 -0.090 0.000 1.071 83 L CA 1.581 56.348 54.840 -0.121 0.000 0.751 83 L CB -0.854 41.121 42.059 -0.140 0.000 0.889 83 L HN 0.279 nan 8.230 nan 0.000 0.432 84 G N -0.141 108.563 108.800 -0.161 0.000 2.442 84 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.219 84 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.219 84 G C 1.589 176.599 174.900 0.184 0.000 1.141 84 G CA 0.827 45.911 45.100 -0.026 0.000 0.763 84 G HN 0.200 nan 8.290 nan 0.000 0.554 85 L N 0.341 121.600 121.223 0.059 0.000 2.017 85 L HA 0.064 4.403 4.340 -0.001 0.000 0.208 85 L C 2.750 179.698 176.870 0.130 0.000 1.073 85 L CA 1.439 56.337 54.840 0.096 0.000 0.745 85 L CB -0.379 41.713 42.059 0.054 0.000 0.894 85 L HN 0.215 nan 8.230 nan 0.000 0.432 86 L N -1.075 120.207 121.223 0.098 0.000 2.093 86 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 86 L C 2.652 179.570 176.870 0.081 0.000 1.085 86 L CA 0.984 55.869 54.840 0.076 0.000 0.755 86 L CB -0.921 41.114 42.059 -0.040 0.000 0.904 86 L HN 0.356 nan 8.230 nan 0.000 0.435 87 A N -0.348 122.529 122.820 0.095 0.000 1.883 87 A HA -0.296 4.023 4.320 -0.001 0.000 0.217 87 A C 2.273 179.929 177.584 0.121 0.000 1.186 87 A CA 1.911 54.025 52.037 0.128 0.000 0.624 87 A CB -0.615 18.500 19.000 0.191 0.000 0.822 87 A HN 0.481 nan 8.150 nan 0.000 0.444 88 Q N -0.803 119.056 119.800 0.098 0.000 2.170 88 Q HA -0.072 4.267 4.340 -0.001 0.000 0.203 88 Q C 1.782 177.756 176.000 -0.043 0.000 0.976 88 Q CA 1.312 57.026 55.803 -0.148 0.000 0.858 88 Q CB -0.238 28.335 28.738 -0.275 0.000 0.907 88 Q HN 0.609 nan 8.270 nan 0.000 0.433 89 A N -0.576 122.287 122.820 0.073 0.000 2.275 89 A HA 0.066 4.386 4.320 -0.001 0.000 0.212 89 A C 1.711 179.436 177.584 0.235 0.000 1.201 89 A CA 0.431 52.550 52.037 0.137 0.000 0.843 89 A CB -0.102 19.046 19.000 0.247 0.000 0.873 89 A HN 0.364 nan 8.150 nan 0.000 0.492 90 T N 0.743 115.403 114.554 0.177 0.000 2.653 90 T HA -0.182 4.168 4.350 -0.001 0.000 0.268 90 T C 1.700 176.490 174.700 0.151 0.000 1.035 90 T CA 1.814 64.018 62.100 0.174 0.000 1.154 90 T CB -0.194 68.724 68.868 0.083 0.000 0.862 90 T HN 0.509 nan 8.240 nan 0.000 0.441 91 E N 0.994 121.237 120.200 0.073 0.000 2.153 91 E HA -0.085 4.265 4.350 -0.001 0.000 0.194 91 E C 2.375 178.979 176.600 0.007 0.000 0.988 91 E CA 0.925 57.344 56.400 0.032 0.000 0.811 91 E CB -0.229 29.472 29.700 0.001 0.000 0.746 91 E HN 0.522 nan 8.360 nan 0.000 0.466 92 R N -0.538 119.947 120.500 -0.025 0.000 2.090 92 R HA -0.023 4.317 4.340 -0.001 0.000 0.228 92 R C 2.312 178.482 176.300 -0.217 0.000 1.110 92 R CA 0.914 56.923 56.100 -0.150 0.000 0.973 92 R CB -0.294 29.861 30.300 -0.242 0.000 0.869 92 R HN 0.120 nan 8.270 nan 0.000 0.440 93 F N 1.390 121.320 119.950 -0.034 0.000 2.146 93 F HA -0.124 4.403 4.527 -0.001 0.000 0.298 93 F C 2.486 178.270 175.800 -0.026 0.000 1.096 93 F CA 1.281 59.260 58.000 -0.035 0.000 1.275 93 F CB -0.272 38.709 39.000 -0.033 0.000 1.008 93 F HN -0.015 nan 8.300 nan 0.000 0.480 94 Q N -0.202 119.681 119.800 0.139 0.000 2.170 94 Q HA -0.155 4.185 4.340 -0.001 0.000 0.203 94 Q C 2.413 178.431 176.000 0.030 0.000 0.976 94 Q CA 1.235 57.082 55.803 0.075 0.000 0.858 94 Q CB -0.423 28.349 28.738 0.056 0.000 0.907 94 Q HN 0.434 nan 8.270 nan 0.000 0.433 95 A N 1.280 124.099 122.820 -0.002 0.000 2.067 95 A HA -0.104 4.216 4.320 -0.001 0.000 0.219 95 A C 1.867 179.432 177.584 -0.032 0.000 1.158 95 A CA 0.939 52.960 52.037 -0.027 0.000 0.661 95 A CB -0.570 18.399 19.000 -0.052 0.000 0.801 95 A HN 0.552 nan 8.150 nan 0.000 0.452 96 I N -5.542 115.010 120.570 -0.030 0.000 3.941 96 I HA 0.520 4.690 4.170 -0.001 0.000 0.335 96 I C 1.040 177.165 176.117 0.013 0.000 1.402 96 I CA 0.464 61.749 61.300 -0.025 0.000 1.112 96 I CB 0.014 37.978 38.000 -0.059 0.000 1.043 96 I HN 0.262 nan 8.210 nan 0.000 0.395 97 G N 1.620 110.439 108.800 0.031 0.000 2.148 97 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.254 97 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.254 97 G C 0.070 175.011 174.900 0.068 0.000 0.981 97 G CA 0.194 45.321 45.100 0.045 0.000 0.670 97 G HN 0.332 nan 8.290 nan 0.000 0.528 98 V N 1.252 121.228 119.914 0.103 0.000 2.407 98 V HA 0.552 4.671 4.120 -0.001 0.000 0.278 98 V C 0.752 176.905 176.094 0.099 0.000 1.037 98 V CA -0.053 62.317 62.300 0.117 0.000 0.900 98 V CB 1.672 33.615 31.823 0.201 0.000 0.983 98 V HN 0.260 nan 8.190 nan 0.000 0.459 99 T N 4.936 119.519 114.554 0.048 0.000 2.729 99 T HA 0.331 4.680 4.350 -0.001 0.000 0.296 99 T C -0.041 174.633 174.700 -0.043 0.000 0.928 99 T CA -0.157 61.958 62.100 0.025 0.000 1.045 99 T CB 0.907 69.799 68.868 0.040 0.000 0.902 99 T HN 0.373 nan 8.240 nan 0.000 0.500 100 V N 6.033 125.901 119.914 -0.077 0.000 2.432 100 V HA 0.274 4.394 4.120 -0.001 0.000 0.271 100 V C 0.517 176.563 176.094 -0.081 0.000 1.046 100 V CA -0.539 61.661 62.300 -0.166 0.000 0.945 100 V CB 0.575 32.267 31.823 -0.219 0.000 0.992 100 V HN 0.797 nan 8.190 nan 0.000 0.471 101 I N 6.264 126.792 120.570 -0.070 0.000 2.243 101 I HA 0.375 4.545 4.170 -0.001 0.000 0.297 101 I C -0.213 175.878 176.117 -0.043 0.000 1.161 101 I CA 0.328 61.612 61.300 -0.028 0.000 1.298 101 I CB 0.533 38.548 38.000 0.024 0.000 1.475 101 I HN 0.390 nan 8.210 nan 0.000 0.561 102 V N 3.919 123.804 119.914 -0.050 0.000 3.048 102 V HA 0.417 4.537 4.120 -0.001 0.000 0.303 102 V C -0.041 176.023 176.094 -0.050 0.000 1.214 102 V CA -0.342 61.926 62.300 -0.052 0.000 0.984 102 V CB 2.776 34.571 31.823 -0.047 0.000 1.054 102 V HN 0.573 nan 8.190 nan 0.000 0.430 103 S N 5.224 120.886 115.700 -0.063 0.000 2.593 103 S HA 0.408 4.878 4.470 -0.001 0.000 0.269 103 S C -2.546 172.034 174.600 -0.032 0.000 1.334 103 S CA -0.510 57.653 58.200 -0.062 0.000 1.015 103 S CB 0.779 63.927 63.200 -0.086 0.000 0.912 103 S HN 0.744 nan 8.310 nan 0.000 0.541 104 P HA -0.011 nan 4.420 nan 0.000 0.266 104 P C 0.308 177.632 177.300 0.040 0.000 1.193 104 P CA 0.030 63.144 63.100 0.023 0.000 0.770 104 P CB 0.230 31.938 31.700 0.013 0.000 0.836 105 Y N 4.016 124.297 120.300 -0.032 0.000 2.069 105 Y HA -0.346 4.204 4.550 -0.001 0.000 0.278 105 Y C 2.289 178.170 175.900 -0.031 0.000 1.175 105 Y CA 2.593 60.674 58.100 -0.031 0.000 1.134 105 Y CB -0.984 37.466 38.460 -0.017 0.000 0.965 105 Y HN 0.432 nan 8.280 nan 0.000 0.498 106 A N 0.313 123.145 122.820 0.020 0.000 1.908 106 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 106 A C 2.439 179.935 177.584 -0.147 0.000 1.181 106 A CA 2.201 54.197 52.037 -0.070 0.000 0.627 106 A CB -1.574 17.444 19.000 0.029 0.000 0.818 106 A HN 0.658 nan 8.150 nan 0.000 0.445 107 A N -0.938 121.809 122.820 -0.123 0.000 1.877 107 A HA -0.165 4.154 4.320 -0.001 0.000 0.216 107 A C 2.332 179.807 177.584 -0.182 0.000 1.186 107 A CA 1.678 53.621 52.037 -0.157 0.000 0.620 107 A CB -1.324 17.600 19.000 -0.128 0.000 0.822 107 A HN 0.620 nan 8.150 nan 0.000 0.443 108 C N -0.451 118.734 119.300 -0.192 0.000 2.413 108 C HA -0.081 4.379 4.460 -0.001 0.000 0.276 108 C C 2.696 177.565 174.990 -0.202 0.000 1.236 108 C CA 1.162 60.061 59.018 -0.198 0.000 1.735 108 C CB -1.083 26.526 27.740 -0.219 0.000 2.031 108 C HN 0.593 nan 8.230 nan 0.000 0.474 109 E N 0.549 120.550 120.200 -0.331 0.000 2.106 109 E HA -0.130 4.220 4.350 -0.001 0.000 0.192 109 E C 2.047 178.595 176.600 -0.086 0.000 0.984 109 E CA 0.642 56.898 56.400 -0.240 0.000 0.806 109 E CB -0.702 28.744 29.700 -0.422 0.000 0.750 109 E HN 0.712 nan 8.360 nan 0.000 0.458 110 L N 0.303 121.450 121.223 -0.126 0.000 2.046 110 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 110 L C 2.231 179.044 176.870 -0.095 0.000 1.077 110 L CA 1.384 56.160 54.840 -0.107 0.000 0.747 110 L CB -0.146 41.811 42.059 -0.169 0.000 0.896 110 L HN 0.099 nan 8.230 nan 0.000 0.432 111 C N -0.771 118.465 119.300 -0.107 0.000 2.450 111 C HA -0.112 4.347 4.460 -0.001 0.000 0.279 111 C C 2.475 177.481 174.990 0.028 0.000 1.335 111 C CA 0.256 59.227 59.018 -0.078 0.000 1.749 111 C CB -1.094 26.576 27.740 -0.117 0.000 1.963 111 C HN 0.681 nan 8.230 nan 0.000 0.501 112 F N 1.730 121.614 119.950 -0.110 0.000 2.259 112 F HA 0.054 4.580 4.527 -0.000 0.000 0.298 112 F C 1.065 176.842 175.800 -0.039 0.000 1.088 112 F CA 1.271 59.225 58.000 -0.076 0.000 1.358 112 F CB -0.259 38.687 39.000 -0.091 0.000 1.040 112 F HN 0.141 nan 8.300 nan 0.000 0.505 113 D N 0.644 121.034 120.400 -0.017 0.000 2.313 113 D HA 0.066 4.706 4.640 -0.001 0.000 0.239 113 D C 0.791 177.080 176.300 -0.018 0.000 1.142 113 D CA -0.015 53.950 54.000 -0.058 0.000 0.847 113 D CB 1.232 42.051 40.800 0.033 0.000 1.082 113 D HN 0.199 nan 8.370 nan 0.000 0.480 114 K N 2.867 123.248 120.400 -0.032 0.000 2.152 114 K HA -0.212 4.107 4.320 -0.001 0.000 0.206 114 K C 1.389 178.045 176.600 0.094 0.000 1.048 114 K CA 1.045 57.353 56.287 0.035 0.000 0.933 114 K CB -0.027 32.485 32.500 0.020 0.000 0.721 114 K HN 0.484 nan 8.250 nan 0.000 0.447 115 Y N 2.298 122.602 120.300 0.006 0.000 2.220 115 Y HA -0.154 4.395 4.550 -0.001 0.000 0.291 115 Y C 1.583 177.522 175.900 0.065 0.000 1.129 115 Y CA 1.109 59.237 58.100 0.047 0.000 1.161 115 Y CB -0.429 38.052 38.460 0.034 0.000 0.997 115 Y HN 0.048 nan 8.280 nan 0.000 0.522 119 E N 0.594 120.461 120.200 -0.555 0.000 2.077 119 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 119 E C 1.711 178.143 176.600 -0.280 0.000 0.989 119 E CA 1.943 58.047 56.400 -0.494 0.000 0.800 119 E CB -0.660 28.847 29.700 -0.322 0.000 0.746 119 E HN 0.657 nan 8.360 nan 0.000 0.452 120 Y N 1.285 121.434 120.300 -0.252 0.000 2.128 120 Y HA -0.307 4.243 4.550 -0.001 0.000 0.284 120 Y C 2.564 178.371 175.900 -0.156 0.000 1.154 120 Y CA 1.653 59.657 58.100 -0.160 0.000 1.149 120 Y CB -0.528 37.870 38.460 -0.104 0.000 0.976 120 Y HN 0.035 nan 8.280 nan 0.000 0.505 121 C N 0.250 119.490 119.300 -0.100 0.000 2.413 121 C HA -0.203 4.257 4.460 -0.001 0.000 0.276 121 C C 2.812 177.663 174.990 -0.232 0.000 1.236 121 C CA 1.291 60.237 59.018 -0.120 0.000 1.735 121 C CB -1.530 26.226 27.740 0.026 0.000 2.031 121 C HN 0.619 nan 8.230 nan 0.000 0.474 122 L N 0.247 121.252 121.223 -0.363 0.000 2.042 122 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 122 L C 2.919 179.638 176.870 -0.251 0.000 1.076 122 L CA 1.613 56.247 54.840 -0.343 0.000 0.749 122 L CB -0.650 41.106 42.059 -0.505 0.000 0.893 122 L HN 0.375 nan 8.230 nan 0.000 0.432 123 R N -0.541 119.794 120.500 -0.275 0.000 2.092 123 R HA -0.120 4.220 4.340 -0.001 0.000 0.231 123 R C 2.106 178.260 176.300 -0.244 0.000 1.119 123 R CA 0.900 56.858 56.100 -0.236 0.000 0.970 123 R CB -0.157 29.999 30.300 -0.239 0.000 0.864 123 R HN 0.414 nan 8.270 nan 0.000 0.440 124 Q N -0.652 118.946 119.800 -0.338 0.000 2.425 124 Q HA 0.075 4.415 4.340 -0.001 0.000 0.204 124 Q C 0.939 176.874 176.000 -0.109 0.000 0.933 124 Q CA 0.808 56.441 55.803 -0.283 0.000 0.939 124 Q CB 0.943 29.383 28.738 -0.497 0.000 1.044 124 Q HN 0.580 nan 8.270 nan 0.000 0.513 125 G N 1.678 110.414 108.800 -0.107 0.000 2.160 125 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.244 125 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.244 125 G C 0.056 174.942 174.900 -0.024 0.000 1.022 125 G CA 0.033 45.100 45.100 -0.055 0.000 0.741 125 G HN 0.318 nan 8.290 nan 0.000 0.508 126 I N 1.191 121.750 120.570 -0.018 0.000 2.331 126 I HA 0.552 4.721 4.170 -0.001 0.000 0.292 126 I C 1.106 177.240 176.117 0.027 0.000 0.998 126 I CA -0.482 60.838 61.300 0.034 0.000 1.267 126 I CB 1.537 39.595 38.000 0.098 0.000 1.386 126 I HN 0.303 nan 8.210 nan 0.000 0.476 127 A N 6.632 129.420 122.820 -0.054 0.000 2.498 127 A HA 0.221 4.541 4.320 -0.001 0.000 0.239 127 A C -0.300 177.344 177.584 0.101 0.000 1.068 127 A CA 0.537 52.473 52.037 -0.169 0.000 0.766 127 A CB 0.038 18.612 19.000 -0.710 0.000 1.003 127 A HN 0.837 nan 8.150 nan 0.000 0.497 128 H N 0.469 119.667 119.070 0.213 0.000 3.094 128 H HA 0.489 5.045 4.556 -0.001 0.000 0.346 128 H C -0.418 175.168 175.328 0.430 0.000 1.238 128 H CA 0.078 56.356 56.048 0.384 0.000 1.209 128 H CB 1.488 31.443 29.762 0.323 0.000 1.911 128 H HN 0.974 nan 8.280 nan 0.000 0.540 129 A N 4.389 127.383 122.820 0.290 0.000 2.546 129 A HA 0.165 4.485 4.320 -0.001 0.000 0.243 129 A C 0.455 178.139 177.584 0.167 0.000 1.063 129 A CA -0.087 52.044 52.037 0.157 0.000 0.757 129 A CB -0.161 18.803 19.000 -0.060 0.000 0.991 129 A HN 0.671 nan 8.150 nan 0.000 0.503 130 R N 1.654 122.190 120.500 0.061 0.000 2.504 130 R HA 0.170 4.510 4.340 -0.001 0.000 0.291 130 R C -0.393 175.570 176.300 -0.561 0.000 0.974 130 R CA 0.823 56.803 56.100 -0.199 0.000 1.077 130 R CB 0.059 30.377 30.300 0.030 0.000 0.926 130 R HN 0.730 nan 8.270 nan 0.000 0.407 131 T N 3.219 117.017 114.554 -1.260 0.000 2.876 131 T HA 0.428 4.777 4.350 -0.001 0.000 0.289 131 T C -1.229 172.954 174.700 -0.863 0.000 1.014 131 T CA -0.674 60.872 62.100 -0.924 0.000 0.986 131 T CB 0.917 69.246 68.868 -0.899 0.000 1.021 131 T HN 0.317 nan 8.240 nan 0.000 0.458 132 Y N 0.296 120.606 120.300 0.018 0.000 2.361 132 Y HA 0.595 5.144 4.550 -0.001 0.000 0.337 132 Y C 0.733 176.623 175.900 -0.016 0.000 0.965 132 Y CA -1.212 56.942 58.100 0.090 0.000 1.091 132 Y CB 1.691 40.224 38.460 0.122 0.000 1.182 132 Y HN 0.782 nan 8.280 nan 0.000 0.450 133 A N 1.383 124.163 122.820 -0.066 0.000 2.195 133 A HA 0.170 4.489 4.320 -0.001 0.000 0.210 133 A C 0.924 178.435 177.584 -0.122 0.000 1.165 133 A CA 0.914 52.786 52.037 -0.274 0.000 0.806 133 A CB 0.134 18.632 19.000 -0.837 0.000 0.847 133 A HN 0.641 nan 8.150 nan 0.000 0.482 137 S N -0.112 115.637 115.700 0.081 0.000 2.382 137 S HA -0.115 4.354 4.470 -0.001 0.000 0.228 137 S C 1.772 176.353 174.600 -0.032 0.000 1.027 137 S CA 1.716 59.994 58.200 0.130 0.000 0.991 137 S CB -0.680 62.697 63.200 0.295 0.000 0.823 137 S HN 0.972 nan 8.310 nan 0.000 0.469 138 F N 3.633 123.405 119.950 -0.295 0.000 2.146 138 F HA 0.055 4.582 4.527 -0.001 0.000 0.298 138 F C 2.761 178.321 175.800 -0.400 0.000 1.096 138 F CA 1.688 59.287 58.000 -0.667 0.000 1.275 138 F CB -1.172 37.594 39.000 -0.390 0.000 1.008 138 F HN 0.374 nan 8.300 nan 0.000 0.480 139 E N 0.656 120.620 120.200 -0.394 0.000 2.077 139 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 139 E C 1.939 178.353 176.600 -0.310 0.000 0.989 139 E CA 1.528 57.691 56.400 -0.396 0.000 0.800 139 E CB -0.992 28.604 29.700 -0.174 0.000 0.746 139 E HN 0.525 nan 8.360 nan 0.000 0.452 140 E N 0.040 120.123 120.200 -0.195 0.000 2.038 140 E HA -0.144 4.206 4.350 -0.001 0.000 0.195 140 E C 2.488 179.004 176.600 -0.140 0.000 1.000 140 E CA 1.399 57.729 56.400 -0.117 0.000 0.803 140 E CB -0.618 29.062 29.700 -0.033 0.000 0.750 140 E HN 0.561 nan 8.360 nan 0.000 0.448 141 A N 1.087 123.788 122.820 -0.197 0.000 1.933 141 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 141 A C 2.423 179.875 177.584 -0.220 0.000 1.175 141 A CA 1.125 53.069 52.037 -0.155 0.000 0.628 141 A CB -0.689 18.190 19.000 -0.201 0.000 0.814 141 A HN 0.174 nan 8.150 nan 0.000 0.444 142 L N -0.916 120.056 121.223 -0.418 0.000 2.056 142 L HA -0.187 4.152 4.340 -0.001 0.000 0.207 142 L C 3.127 179.866 176.870 -0.218 0.000 1.078 142 L CA 1.040 55.655 54.840 -0.375 0.000 0.749 142 L CB -0.526 41.188 42.059 -0.574 0.000 0.901 142 L HN 0.443 nan 8.230 nan 0.000 0.433 143 A N -0.043 122.658 122.820 -0.199 0.000 1.908 143 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 143 A C 2.287 179.823 177.584 -0.080 0.000 1.181 143 A CA 1.802 53.766 52.037 -0.122 0.000 0.627 143 A CB -0.633 18.303 19.000 -0.106 0.000 0.818 143 A HN 0.414 nan 8.150 nan 0.000 0.445 144 A N -1.872 120.907 122.820 -0.068 0.000 2.238 144 A HA 0.417 4.737 4.320 -0.001 0.000 0.208 144 A C 1.782 179.353 177.584 -0.022 0.000 1.177 144 A CA 1.143 53.161 52.037 -0.031 0.000 0.804 144 A CB -1.022 17.974 19.000 -0.006 0.000 0.823 144 A HN 1.911 nan 8.150 nan 0.000 0.482 145 G N -0.328 108.448 108.800 -0.041 0.000 2.155 145 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.257 145 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.257 145 G C 0.519 175.421 174.900 0.003 0.000 0.983 145 G CA 0.773 45.857 45.100 -0.026 0.000 0.676 145 G HN 0.637 nan 8.290 nan 0.000 0.528 146 E N -0.944 119.267 120.200 0.018 0.000 2.274 146 E HA 0.240 4.589 4.350 -0.001 0.000 0.194 146 E C 1.069 177.732 176.600 0.106 0.000 0.996 146 E CA 1.125 57.572 56.400 0.078 0.000 0.840 146 E CB 0.246 30.021 29.700 0.125 0.000 0.772 146 E HN 0.949 nan 8.360 nan 0.000 0.491 147 V N -2.968 116.978 119.914 0.054 0.000 2.808 147 V HA 0.643 4.763 4.120 -0.001 0.000 0.308 147 V C -0.405 175.692 176.094 0.005 0.000 1.099 147 V CA -1.090 61.255 62.300 0.076 0.000 0.920 147 V CB 0.864 32.794 31.823 0.179 0.000 1.014 147 V HN 0.002 nan 8.190 nan 0.000 0.425 148 Q N 1.705 121.516 119.800 0.018 0.000 2.199 148 Q HA 0.831 5.171 4.340 -0.001 0.000 0.232 148 Q C 1.533 177.533 176.000 0.001 0.000 0.969 148 Q CA 0.229 56.026 55.803 -0.010 0.000 0.925 148 Q CB 0.839 29.566 28.738 -0.019 0.000 1.198 148 Q HN 2.359 nan 8.270 nan 0.000 0.494 149 L N -0.094 121.119 121.223 -0.017 0.000 1.997 149 L HA 0.029 4.368 4.340 -0.001 0.000 0.216 149 L C 0.096 176.965 176.870 -0.001 0.000 1.074 149 L CA 2.346 57.183 54.840 -0.005 0.000 0.763 149 L CB -2.502 39.545 42.059 -0.021 0.000 0.890 149 L HN 0.865 nan 8.230 nan 0.000 0.434 150 P HA 0.530 nan 4.420 nan 0.000 0.276 150 P C -0.976 176.228 177.300 -0.160 0.000 1.235 150 P CA 0.089 63.123 63.100 -0.109 0.000 0.772 150 P CB 1.606 33.223 31.700 -0.139 0.000 0.871 151 V N 3.761 123.556 119.914 -0.197 0.000 3.087 151 V HA 0.378 4.498 4.120 -0.001 0.000 0.306 151 V C -0.810 175.119 176.094 -0.275 0.000 1.187 151 V CA -0.600 61.566 62.300 -0.223 0.000 0.999 151 V CB 2.179 33.952 31.823 -0.084 0.000 1.049 151 V HN 0.282 nan 8.190 nan 0.000 0.431 152 F N 2.625 122.524 119.950 -0.085 0.000 2.408 152 F HA 0.600 5.126 4.527 -0.001 0.000 0.344 152 F C 0.230 175.960 175.800 -0.116 0.000 1.112 152 F CA -0.708 57.239 58.000 -0.089 0.000 1.096 152 F CB 1.617 40.565 39.000 -0.088 0.000 1.129 152 F HN 0.075 nan 8.300 nan 0.000 0.486 153 V N 4.752 124.724 119.914 0.097 0.000 2.357 153 V HA 0.399 4.519 4.120 -0.001 0.000 0.284 153 V C -0.165 175.935 176.094 0.010 0.000 1.018 153 V CA -0.977 61.320 62.300 -0.006 0.000 0.841 153 V CB 1.221 33.012 31.823 -0.052 0.000 0.991 153 V HN 0.661 nan 8.190 nan 0.000 0.437 154 K N 5.955 126.346 120.400 -0.015 0.000 2.295 154 K HA 0.620 4.939 4.320 -0.001 0.000 0.239 154 K C -2.726 173.846 176.600 -0.048 0.000 0.991 154 K CA -1.960 54.304 56.287 -0.039 0.000 0.845 154 K CB 2.254 34.719 32.500 -0.057 0.000 1.197 154 K HN 0.339 nan 8.250 nan 0.000 0.441 155 P HA 0.107 nan 4.420 nan 0.000 0.274 155 P C -0.198 177.048 177.300 -0.089 0.000 1.231 155 P CA -0.164 62.895 63.100 -0.068 0.000 0.790 155 P CB 1.106 32.762 31.700 -0.073 0.000 0.951 156 R N 2.157 122.606 120.500 -0.084 0.000 2.075 156 R HA -0.065 4.274 4.340 -0.001 0.000 0.232 156 R C 0.323 176.519 176.300 -0.174 0.000 1.126 156 R CA 1.175 57.225 56.100 -0.084 0.000 0.963 156 R CB -0.191 30.078 30.300 -0.051 0.000 0.858 156 R HN 0.568 nan 8.270 nan 0.000 0.435 157 N N -0.510 118.029 118.700 -0.269 0.000 2.498 157 N HA 0.403 5.142 4.740 -0.001 0.000 0.287 157 N C -0.634 174.424 175.510 -0.754 0.000 1.097 157 N CA 0.330 53.007 53.050 -0.622 0.000 0.973 157 N CB 1.786 39.955 38.487 -0.530 0.000 1.153 157 N HN 0.437 nan 8.380 nan 0.000 0.472 183 L N 0.381 121.580 121.223 -0.040 0.000 2.230 183 L HA 0.740 5.079 4.340 -0.001 0.000 0.255 183 L C -0.133 176.710 176.870 -0.045 0.000 1.039 183 L CA -1.037 53.776 54.840 -0.044 0.000 0.846 183 L CB 1.517 43.550 42.059 -0.044 0.000 1.419 183 L HN 0.700 nan 8.230 nan 0.000 0.435 184 I N -1.972 118.574 120.570 -0.040 0.000 2.828 184 I HA 0.825 4.994 4.170 -0.001 0.000 0.302 184 I C -1.075 175.012 176.117 -0.051 0.000 1.101 184 I CA -1.101 60.183 61.300 -0.026 0.000 1.031 184 I CB 2.194 40.203 38.000 0.015 0.000 1.231 184 I HN 0.246 nan 8.210 nan 0.000 0.427 185 V N 4.421 124.298 119.914 -0.062 0.000 2.628 185 V HA 0.721 4.841 4.120 -0.001 0.000 0.306 185 V C -0.862 175.234 176.094 0.005 0.000 1.045 185 V CA 0.086 62.292 62.300 -0.157 0.000 0.905 185 V CB 1.841 33.321 31.823 -0.571 0.000 0.997 185 V HN 1.071 nan 8.190 nan 0.000 0.436 186 Q N 3.247 123.057 119.800 0.017 0.000 2.435 186 Q HA 0.481 4.821 4.340 -0.001 0.000 0.282 186 Q C -0.858 175.197 176.000 0.092 0.000 1.020 186 Q CA -0.801 55.048 55.803 0.077 0.000 0.820 186 Q CB 1.764 30.512 28.738 0.016 0.000 1.436 186 Q HN 0.791 nan 8.270 nan 0.000 0.395 187 E N 0.886 121.147 120.200 0.101 0.000 2.558 187 E HA 0.146 4.495 4.350 -0.001 0.000 0.255 187 E C -0.634 175.938 176.600 -0.046 0.000 0.968 187 E CA 0.215 56.642 56.400 0.044 0.000 0.939 187 E CB 0.490 30.216 29.700 0.043 0.000 0.921 187 E HN 0.574 nan 8.360 nan 0.000 0.477 188 L N 4.284 125.403 121.223 -0.174 0.000 2.407 188 L HA 0.485 4.825 4.340 -0.001 0.000 0.282 188 L C 0.439 177.165 176.870 -0.239 0.000 1.110 188 L CA 0.231 54.849 54.840 -0.370 0.000 0.863 188 L CB -0.382 41.302 42.059 -0.625 0.000 1.207 188 L HN 0.634 nan 8.230 nan 0.000 0.454 189 L N 3.814 124.907 121.223 -0.217 0.000 2.313 189 L HA 0.717 5.057 4.340 -0.001 0.000 0.282 189 L C 0.301 177.007 176.870 -0.274 0.000 1.092 189 L CA -0.601 54.002 54.840 -0.394 0.000 0.831 189 L CB 0.527 42.141 42.059 -0.742 0.000 1.159 189 L HN 0.728 nan 8.230 nan 0.000 0.442 190 V N 3.862 123.679 119.914 -0.162 0.000 2.334 190 V HA 0.958 5.077 4.120 -0.001 0.000 0.281 190 V C 0.662 176.779 176.094 0.038 0.000 1.016 190 V CA 0.285 62.567 62.300 -0.030 0.000 0.832 190 V CB 0.400 32.202 31.823 -0.034 0.000 0.999 190 V HN 1.566 nan 8.190 nan 0.000 0.439 191 G N 3.774 112.672 108.800 0.164 0.000 2.340 191 G HA2 0.428 4.388 3.960 -0.001 0.000 0.299 191 G HA3 0.428 4.388 3.960 -0.001 0.000 0.299 191 G C -1.637 173.413 174.900 0.250 0.000 1.291 191 G CA -0.757 44.464 45.100 0.201 0.000 0.841 191 G HN 0.482 nan 8.290 nan 0.000 0.500 192 Q N 0.798 120.691 119.800 0.155 0.000 2.307 192 Q HA 0.434 4.773 4.340 -0.001 0.000 0.259 192 Q C 0.105 176.066 176.000 -0.065 0.000 0.998 192 Q CA -0.015 55.821 55.803 0.055 0.000 0.923 192 Q CB 0.770 29.519 28.738 0.019 0.000 1.196 192 Q HN 0.521 nan 8.270 nan 0.000 0.416 193 E N 3.909 123.967 120.200 -0.236 0.000 2.289 193 E HA 0.327 4.677 4.350 -0.001 0.000 0.278 193 E C -1.051 175.327 176.600 -0.370 0.000 1.032 193 E CA -0.286 55.705 56.400 -0.682 0.000 0.854 193 E CB 0.549 29.792 29.700 -0.763 0.000 1.046 193 E HN 0.640 nan 8.360 nan 0.000 0.409 194 L N 3.242 124.249 121.223 -0.360 0.000 2.362 194 L HA 0.534 4.874 4.340 -0.001 0.000 0.275 194 L C 0.196 176.984 176.870 -0.137 0.000 0.998 194 L CA -0.915 53.808 54.840 -0.196 0.000 0.820 194 L CB 2.113 44.081 42.059 -0.152 0.000 1.270 194 L HN 0.614 nan 8.230 nan 0.000 0.415 195 G N 2.547 111.302 108.800 -0.074 0.000 2.468 195 G HA2 0.559 4.519 3.960 -0.001 0.000 0.315 195 G HA3 0.559 4.519 3.960 -0.001 0.000 0.315 195 G C -0.848 174.084 174.900 0.053 0.000 1.203 195 G CA -0.288 44.822 45.100 0.016 0.000 0.962 195 G HN 0.275 nan 8.290 nan 0.000 0.476 196 V N 3.567 123.552 119.914 0.119 0.000 2.370 196 V HA 0.291 4.411 4.120 -0.001 0.000 0.283 196 V C -0.538 175.732 176.094 0.295 0.000 1.023 196 V CA -1.015 61.369 62.300 0.141 0.000 0.857 196 V CB 1.484 33.344 31.823 0.062 0.000 0.985 196 V HN 0.638 nan 8.190 nan 0.000 0.443 197 D N 4.085 124.695 120.400 0.350 0.000 2.210 197 D HA 0.670 5.310 4.640 -0.001 0.000 0.249 197 D C -0.086 176.587 176.300 0.622 0.000 1.078 197 D CA 0.130 54.433 54.000 0.504 0.000 0.875 197 D CB 2.430 43.491 40.800 0.435 0.000 1.175 197 D HN 0.710 nan 8.370 nan 0.000 0.440 198 A N 2.410 125.611 122.820 0.635 0.000 2.486 198 A HA 0.490 4.809 4.320 -0.001 0.000 0.300 198 A C -1.892 175.662 177.584 -0.050 0.000 1.048 198 A CA -0.729 51.526 52.037 0.363 0.000 0.696 198 A CB 1.611 20.748 19.000 0.229 0.000 1.278 198 A HN 0.526 nan 8.150 nan 0.000 0.405 199 Y N 1.793 121.783 120.300 -0.517 0.000 2.350 199 Y HA 0.571 5.121 4.550 -0.001 0.000 0.338 199 Y C -1.021 174.685 175.900 -0.323 0.000 0.961 199 Y CA -0.591 57.045 58.100 -0.772 0.000 1.100 199 Y CB 1.918 39.573 38.460 -1.341 0.000 1.179 199 Y HN 0.504 nan 8.280 nan 0.000 0.454 200 V N 5.960 125.468 119.914 -0.677 0.000 2.370 200 V HA 0.132 4.252 4.120 -0.001 0.000 0.283 200 V C -0.436 175.317 176.094 -0.568 0.000 1.023 200 V CA -0.940 61.116 62.300 -0.406 0.000 0.857 200 V CB 1.394 33.067 31.823 -0.250 0.000 0.985 200 V HN 0.809 nan 8.190 nan 0.000 0.443 201 D N 3.292 123.567 120.400 -0.207 0.000 2.493 201 D HA 0.051 4.691 4.640 -0.001 0.000 0.240 201 D C 1.118 177.363 176.300 -0.091 0.000 1.142 201 D CA 0.188 54.168 54.000 -0.034 0.000 0.872 201 D CB 0.861 41.699 40.800 0.064 0.000 1.173 201 D HN 0.478 nan 8.370 nan 0.000 0.467 202 L N 3.686 124.881 121.223 -0.047 0.000 2.376 202 L HA -0.046 4.294 4.340 -0.001 0.000 0.219 202 L C 1.631 178.498 176.870 -0.004 0.000 1.133 202 L CA 0.462 55.277 54.840 -0.042 0.000 0.816 202 L CB -0.310 41.749 42.059 0.001 0.000 0.933 202 L HN 0.639 nan 8.230 nan 0.000 0.449 203 I N -1.069 119.511 120.570 0.017 0.000 2.681 203 I HA -0.117 4.053 4.170 -0.001 0.000 0.247 203 I C 2.606 178.730 176.117 0.012 0.000 1.091 203 I CA 1.004 62.318 61.300 0.024 0.000 1.442 203 I CB -0.206 37.818 38.000 0.040 0.000 1.219 203 I HN 0.161 nan 8.210 nan 0.000 0.451 204 S N 0.827 116.534 115.700 0.012 0.000 2.461 204 S HA 0.048 4.518 4.470 -0.001 0.000 0.228 204 S C 1.835 176.432 174.600 -0.005 0.000 1.005 204 S CA 0.675 58.878 58.200 0.006 0.000 0.942 204 S CB -0.126 63.081 63.200 0.012 0.000 0.776 204 S HN 0.655 nan 8.310 nan 0.000 0.514 205 G N 1.223 110.011 108.800 -0.019 0.000 2.155 205 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.257 205 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.257 205 G C -0.074 174.808 174.900 -0.030 0.000 0.983 205 G CA 0.586 45.666 45.100 -0.033 0.000 0.676 205 G HN 0.630 nan 8.290 nan 0.000 0.528 206 K N -0.159 120.230 120.400 -0.019 0.000 2.110 206 K HA 0.592 4.912 4.320 -0.001 0.000 0.263 206 K C 0.155 176.748 176.600 -0.013 0.000 0.975 206 K CA -0.821 55.460 56.287 -0.009 0.000 0.895 206 K CB 2.826 35.328 32.500 0.004 0.000 1.060 206 K HN 0.151 nan 8.250 nan 0.000 0.448 207 V N 3.402 123.313 119.914 -0.005 0.000 2.479 207 V HA -0.037 4.083 4.120 -0.001 0.000 0.281 207 V C 1.086 177.197 176.094 0.029 0.000 1.031 207 V CA 0.734 63.036 62.300 0.003 0.000 1.038 207 V CB 0.440 32.270 31.823 0.012 0.000 0.981 207 V HN 1.032 nan 8.190 nan 0.000 0.478 208 T N 1.976 116.567 114.554 0.062 0.000 3.023 208 T HA 0.257 4.606 4.350 -0.001 0.000 0.249 208 T C 0.447 175.205 174.700 0.096 0.000 1.050 208 T CA 0.477 62.624 62.100 0.079 0.000 1.088 208 T CB 0.064 69.003 68.868 0.118 0.000 0.946 208 T HN 0.978 nan 8.240 nan 0.000 0.480 209 S N 0.296 116.077 115.700 0.135 0.000 2.535 209 S HA 0.705 5.175 4.470 -0.001 0.000 0.272 209 S C -1.389 173.405 174.600 0.323 0.000 1.149 209 S CA -1.104 57.238 58.200 0.237 0.000 0.888 209 S CB 1.333 64.730 63.200 0.328 0.000 1.110 209 S HN 0.347 nan 8.310 nan 0.000 0.463 210 I N 2.497 123.304 120.570 0.395 0.000 2.499 210 I HA 0.533 4.702 4.170 -0.001 0.000 0.288 210 I C -1.608 174.853 176.117 0.573 0.000 1.048 210 I CA -0.562 61.014 61.300 0.460 0.000 1.062 210 I CB 1.934 40.218 38.000 0.474 0.000 1.238 210 I HN 0.744 nan 8.210 nan 0.000 0.426 211 F N 7.764 127.843 119.950 0.215 0.000 2.477 211 F HA 0.657 5.184 4.527 -0.001 0.000 0.335 211 F C -0.948 174.800 175.800 -0.087 0.000 1.130 211 F CA -0.551 57.377 58.000 -0.121 0.000 0.948 211 F CB 1.101 39.886 39.000 -0.359 0.000 1.154 211 F HN 0.191 nan 8.300 nan 0.000 0.439 212 I N 6.958 127.139 120.570 -0.648 0.000 2.354 212 I HA 0.401 4.571 4.170 -0.001 0.000 0.292 212 I C -0.904 174.786 176.117 -0.711 0.000 0.989 212 I CA -0.743 60.258 61.300 -0.498 0.000 1.188 212 I CB 1.672 39.422 38.000 -0.415 0.000 1.342 212 I HN 0.553 nan 8.210 nan 0.000 0.457 213 K N 5.056 125.202 120.400 -0.425 0.000 2.426 213 K HA 0.554 4.874 4.320 -0.001 0.000 0.251 213 K C -1.111 175.387 176.600 -0.170 0.000 0.941 213 K CA -0.843 55.251 56.287 -0.323 0.000 0.808 213 K CB 2.206 34.606 32.500 -0.166 0.000 1.265 213 K HN 0.464 nan 8.250 nan 0.000 0.432 214 E N 2.370 122.486 120.200 -0.141 0.000 2.259 214 E HA 0.099 4.448 4.350 -0.001 0.000 0.281 214 E C -0.909 175.663 176.600 -0.047 0.000 1.037 214 E CA -0.428 55.912 56.400 -0.101 0.000 0.854 214 E CB 1.162 30.808 29.700 -0.090 0.000 1.051 214 E HN 0.302 nan 8.360 nan 0.000 0.409 215 K N 3.716 124.083 120.400 -0.055 0.000 2.338 215 K HA 0.117 4.436 4.320 -0.001 0.000 0.290 215 K C 0.617 177.220 176.600 0.005 0.000 1.069 215 K CA -0.046 56.231 56.287 -0.016 0.000 0.941 215 K CB 0.697 33.170 32.500 -0.046 0.000 1.023 215 K HN 0.435 nan 8.250 nan 0.000 0.477 216 L N 1.218 122.467 121.223 0.043 0.000 2.221 216 L HA 0.040 4.380 4.340 -0.001 0.000 0.202 216 L C 0.724 177.632 176.870 0.062 0.000 1.074 216 L CA 0.842 55.721 54.840 0.064 0.000 0.795 216 L CB 0.184 42.309 42.059 0.111 0.000 0.960 216 L HN 0.575 nan 8.230 nan 0.000 0.458 220 A N 2.457 125.289 122.820 0.019 0.000 2.704 220 A HA -0.167 4.153 4.320 -0.001 0.000 0.299 220 A C 1.160 178.754 177.584 0.016 0.000 1.507 220 A CA 2.117 54.164 52.037 0.016 0.000 0.776 220 A CB -2.102 16.906 19.000 0.014 0.000 1.027 220 A HN 2.268 nan 8.150 nan 0.000 0.475 221 G N -2.448 106.362 108.800 0.017 0.000 2.162 221 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.260 221 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.260 221 G C -0.194 174.719 174.900 0.022 0.000 0.976 221 G CA 0.885 45.994 45.100 0.015 0.000 0.655 221 G HN 1.207 nan 8.290 nan 0.000 0.533 222 E N 0.081 120.298 120.200 0.028 0.000 2.299 222 E HA 0.528 4.877 4.350 -0.001 0.000 0.265 222 E C -0.150 176.473 176.600 0.039 0.000 0.911 222 E CA -0.518 55.904 56.400 0.037 0.000 0.789 222 E CB 1.017 30.739 29.700 0.037 0.000 1.246 222 E HN 0.084 nan 8.360 nan 0.000 0.427 223 T N 1.520 116.104 114.554 0.049 0.000 2.769 223 T HA 0.048 4.397 4.350 -0.001 0.000 0.293 223 T C 0.539 175.269 174.700 0.050 0.000 0.931 223 T CA 0.162 62.293 62.100 0.052 0.000 1.139 223 T CB 0.423 69.334 68.868 0.071 0.000 0.881 223 T HN 0.391 nan 8.240 nan 0.000 0.532 224 D N 2.611 123.038 120.400 0.046 0.000 2.394 224 D HA 0.125 4.764 4.640 -0.001 0.000 0.226 224 D C 0.181 176.508 176.300 0.046 0.000 0.990 224 D CA 0.615 54.639 54.000 0.040 0.000 0.902 224 D CB 0.531 41.355 40.800 0.039 0.000 1.038 224 D HN 0.407 nan 8.370 nan 0.000 0.499 225 K N -0.366 120.070 120.400 0.060 0.000 2.427 225 K HA 0.604 4.923 4.320 -0.001 0.000 0.252 225 K C -1.253 175.407 176.600 0.099 0.000 0.931 225 K CA -0.800 55.535 56.287 0.080 0.000 0.793 225 K CB 2.431 34.988 32.500 0.095 0.000 1.211 225 K HN 0.028 nan 8.250 nan 0.000 0.426 226 S N 1.468 117.239 115.700 0.118 0.000 2.588 226 S HA 0.542 5.012 4.470 -0.001 0.000 0.269 226 S C -1.378 173.311 174.600 0.148 0.000 1.157 226 S CA -1.117 57.171 58.200 0.147 0.000 0.824 226 S CB 2.134 65.481 63.200 0.245 0.000 1.126 226 S HN 0.657 nan 8.310 nan 0.000 0.464 227 R N 1.116 121.626 120.500 0.016 0.000 2.513 227 R HA 0.573 4.913 4.340 -0.001 0.000 0.301 227 R C -0.414 175.786 176.300 -0.168 0.000 0.968 227 R CA -0.343 55.606 56.100 -0.251 0.000 0.872 227 R CB 1.703 31.619 30.300 -0.640 0.000 1.177 227 R HN 0.976 nan 8.270 nan 0.000 0.444 228 S N 2.586 118.188 115.700 -0.162 0.000 2.564 228 S HA 0.399 4.869 4.470 -0.001 0.000 0.278 228 S C 0.251 174.726 174.600 -0.209 0.000 1.333 228 S CA -0.543 57.443 58.200 -0.356 0.000 1.048 228 S CB 1.285 64.370 63.200 -0.192 0.000 0.900 228 S HN 0.481 nan 8.310 nan 0.000 0.505 229 V N 0.534 120.311 119.914 -0.228 0.000 3.007 229 V HA 0.693 4.813 4.120 -0.001 0.000 0.311 229 V C -0.960 175.050 176.094 -0.141 0.000 1.120 229 V CA -1.227 60.976 62.300 -0.162 0.000 0.980 229 V CB 1.516 33.225 31.823 -0.189 0.000 1.033 229 V HN 0.915 nan 8.190 nan 0.000 0.429 230 L N 3.479 124.616 121.223 -0.143 0.000 2.316 230 L HA 0.719 5.059 4.340 -0.001 0.000 0.280 230 L C -0.130 176.663 176.870 -0.128 0.000 1.006 230 L CA -0.448 54.322 54.840 -0.116 0.000 0.836 230 L CB 1.593 43.595 42.059 -0.095 0.000 1.221 230 L HN 0.706 nan 8.230 nan 0.000 0.418 231 R N 2.208 122.529 120.500 -0.299 0.000 2.502 231 R HA 0.209 4.549 4.340 -0.001 0.000 0.298 231 R C -0.368 175.819 176.300 -0.190 0.000 1.018 231 R CA -0.790 55.172 56.100 -0.230 0.000 0.899 231 R CB 2.185 32.324 30.300 -0.270 0.000 1.181 231 R HN 0.504 nan 8.270 nan 0.000 0.444 232 D N 2.031 122.460 120.400 0.048 0.000 2.123 232 D HA -0.205 4.434 4.640 -0.001 0.000 0.196 232 D C 1.384 177.725 176.300 0.068 0.000 0.992 232 D CA 1.910 56.006 54.000 0.160 0.000 0.833 232 D CB 0.183 41.043 40.800 0.100 0.000 0.954 232 D HN 0.633 nan 8.370 nan 0.000 0.455 233 D N 0.934 121.326 120.400 -0.012 0.000 2.104 233 D HA -0.143 4.497 4.640 -0.001 0.000 0.194 233 D C 2.132 178.400 176.300 -0.053 0.000 0.994 233 D CA 0.872 54.857 54.000 -0.025 0.000 0.830 233 D CB -0.802 39.980 40.800 -0.030 0.000 0.959 233 D HN 0.146 nan 8.370 nan 0.000 0.452 234 V N -0.056 119.768 119.914 -0.150 0.000 2.358 234 V HA -0.203 3.917 4.120 -0.001 0.000 0.246 234 V C 2.470 178.465 176.094 -0.165 0.000 1.047 234 V CA 1.432 63.609 62.300 -0.206 0.000 1.035 234 V CB -0.777 30.846 31.823 -0.332 0.000 0.658 234 V HN -0.003 nan 8.190 nan 0.000 0.452 235 F N 0.909 120.833 119.950 -0.044 0.000 2.095 235 F HA -0.169 4.357 4.527 -0.000 0.000 0.298 235 F C 2.471 178.249 175.800 -0.037 0.000 1.104 235 F CA 1.751 59.727 58.000 -0.040 0.000 1.232 235 F CB -0.879 38.107 39.000 -0.022 0.000 0.987 235 F HN 0.212 nan 8.300 nan 0.000 0.475 236 E N -0.143 120.157 120.200 0.168 0.000 2.077 236 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 236 E C 2.144 178.795 176.600 0.084 0.000 0.989 236 E CA 1.175 57.633 56.400 0.097 0.000 0.800 236 E CB -0.464 29.271 29.700 0.058 0.000 0.746 236 E HN 0.226 nan 8.360 nan 0.000 0.452 237 L N 0.787 122.042 121.223 0.053 0.000 1.989 237 L HA -0.178 4.161 4.340 -0.001 0.000 0.211 237 L C 2.212 179.106 176.870 0.041 0.000 1.071 237 L CA 1.547 56.429 54.840 0.070 0.000 0.749 237 L CB -0.490 41.590 42.059 0.034 0.000 0.890 237 L HN -0.037 nan 8.230 nan 0.000 0.431 238 V N -0.201 119.660 119.914 -0.088 0.000 2.295 238 V HA -0.291 3.829 4.120 -0.001 0.000 0.246 238 V C 2.525 178.547 176.094 -0.121 0.000 1.049 238 V CA 2.039 64.157 62.300 -0.304 0.000 1.024 238 V CB -0.727 30.809 31.823 -0.478 0.000 0.648 238 V HN 0.503 nan 8.190 nan 0.000 0.447 239 E N -0.478 119.722 120.200 0.001 0.000 2.058 239 E HA -0.298 4.052 4.350 -0.001 0.000 0.194 239 E C 2.205 178.860 176.600 0.092 0.000 0.997 239 E CA 1.771 58.201 56.400 0.050 0.000 0.801 239 E CB -0.301 29.442 29.700 0.071 0.000 0.746 239 E HN 0.762 nan 8.360 nan 0.000 0.450 240 H N 0.427 119.512 119.070 0.026 0.000 2.352 240 H HA -0.107 4.448 4.556 -0.001 0.000 0.299 240 H C 1.890 177.267 175.328 0.081 0.000 1.097 240 H CA 1.716 57.788 56.048 0.041 0.000 1.311 240 H CB -0.282 29.497 29.762 0.028 0.000 1.377 240 H HN -0.029 nan 8.280 nan 0.000 0.504 241 V N 0.547 120.446 119.914 -0.025 0.000 2.295 241 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 241 V C 2.753 178.909 176.094 0.102 0.000 1.049 241 V CA 1.890 64.219 62.300 0.048 0.000 1.024 241 V CB -0.638 31.356 31.823 0.285 0.000 0.648 241 V HN 0.392 nan 8.190 nan 0.000 0.447 242 L N -0.135 121.158 121.223 0.117 0.000 2.141 242 L HA -0.063 4.277 4.340 -0.001 0.000 0.209 242 L C 1.084 177.983 176.870 0.049 0.000 1.094 242 L CA 0.675 55.579 54.840 0.107 0.000 0.763 242 L CB -0.489 41.628 42.059 0.096 0.000 0.908 242 L HN 0.353 nan 8.230 nan 0.000 0.437 243 D N 0.736 121.156 120.400 0.033 0.000 2.426 243 D HA 0.156 4.795 4.640 -0.001 0.000 0.261 243 D C 1.209 177.521 176.300 0.020 0.000 1.245 243 D CA 1.160 55.176 54.000 0.028 0.000 0.917 243 D CB 0.352 41.182 40.800 0.049 0.000 1.123 243 D HN 0.342 nan 8.370 nan 0.000 0.508 244 G N 2.893 111.705 108.800 0.021 0.000 2.162 244 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.260 244 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.260 244 G C 1.264 176.180 174.900 0.027 0.000 0.976 244 G CA 1.067 46.180 45.100 0.022 0.000 0.655 244 G HN 0.804 nan 8.290 nan 0.000 0.533 245 S N -0.741 114.975 115.700 0.026 0.000 2.387 245 S HA 0.322 4.791 4.470 -0.001 0.000 0.226 245 S C 2.548 177.136 174.600 -0.019 0.000 1.026 245 S CA 1.781 59.987 58.200 0.011 0.000 0.972 245 S CB -0.222 62.981 63.200 0.006 0.000 0.814 245 S HN 2.416 nan 8.310 nan 0.000 0.477 246 G N 0.760 109.549 108.800 -0.018 0.000 2.175 246 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.244 246 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.244 246 G C -0.022 174.848 174.900 -0.049 0.000 0.982 246 G CA 0.155 45.238 45.100 -0.029 0.000 0.641 246 G HN 0.549 nan 8.290 nan 0.000 0.527 247 L N 1.067 122.257 121.223 -0.056 0.000 2.453 247 L HA 0.512 4.851 4.340 -0.001 0.000 0.272 247 L C 1.022 177.833 176.870 -0.098 0.000 1.182 247 L CA -0.128 54.666 54.840 -0.076 0.000 0.858 247 L CB 1.101 43.123 42.059 -0.061 0.000 1.120 247 L HN 0.377 nan 8.230 nan 0.000 0.474 248 V N 0.141 119.975 119.914 -0.134 0.000 3.040 248 V HA 1.022 5.142 4.120 -0.001 0.000 0.312 248 V C 0.291 176.210 176.094 -0.291 0.000 1.115 248 V CA 0.019 62.198 62.300 -0.201 0.000 0.998 248 V CB 1.116 32.850 31.823 -0.148 0.000 1.042 248 V HN 1.018 nan 8.190 nan 0.000 0.433 249 G N 2.101 110.597 108.800 -0.508 0.000 2.562 249 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.250 249 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.250 249 G C -2.743 171.726 174.900 -0.719 0.000 1.269 249 G CA -0.091 44.600 45.100 -0.682 0.000 0.919 249 G HN 1.067 nan 8.290 nan 0.000 0.574 250 P HA 0.540 nan 4.420 nan 0.000 0.276 250 P C -0.218 176.925 177.300 -0.262 0.000 1.235 250 P CA 0.234 63.077 63.100 -0.427 0.000 0.772 250 P CB 0.719 31.819 31.700 -1.000 0.000 0.871 251 L N 2.089 123.267 121.223 -0.076 0.000 2.376 251 L HA 0.592 4.932 4.340 -0.001 0.000 0.258 251 L C -0.407 176.597 176.870 0.223 0.000 1.013 251 L CA -0.770 54.100 54.840 0.049 0.000 0.822 251 L CB 2.473 44.599 42.059 0.111 0.000 1.388 251 L HN 0.257 nan 8.230 nan 0.000 0.413 252 D N 0.313 120.812 120.400 0.165 0.000 2.863 252 D HA 0.569 5.208 4.640 -0.001 0.000 0.245 252 D C -1.660 174.724 176.300 0.140 0.000 1.211 252 D CA -0.126 54.013 54.000 0.231 0.000 0.888 252 D CB 1.431 42.333 40.800 0.169 0.000 1.483 252 D HN 0.132 nan 8.370 nan 0.000 0.533 253 F N 1.847 121.852 119.950 0.091 0.000 2.482 253 F HA 0.344 4.871 4.527 -0.001 0.000 0.331 253 F C 0.046 175.875 175.800 0.047 0.000 1.115 253 F CA -0.942 57.099 58.000 0.069 0.000 0.955 253 F CB 1.902 40.943 39.000 0.068 0.000 1.136 253 F HN 0.186 nan 8.300 nan 0.000 0.452 254 D N 4.049 124.557 120.400 0.180 0.000 2.303 254 D HA 0.622 5.261 4.640 -0.001 0.000 0.236 254 D C -1.052 175.316 176.300 0.112 0.000 1.068 254 D CA -0.035 54.019 54.000 0.090 0.000 0.830 254 D CB 0.791 41.629 40.800 0.063 0.000 1.109 254 D HN 0.401 nan 8.370 nan 0.000 0.496 255 L N 2.299 123.529 121.223 0.012 0.000 2.283 255 L HA 0.644 4.984 4.340 -0.001 0.000 0.259 255 L C -0.851 175.948 176.870 -0.119 0.000 1.027 255 L CA -1.122 53.760 54.840 0.069 0.000 0.828 255 L CB 1.723 43.824 42.059 0.071 0.000 1.380 255 L HN 0.298 nan 8.230 nan 0.000 0.425 256 F N -0.149 119.861 119.950 0.100 0.000 2.562 256 F HA 0.252 4.779 4.527 -0.001 0.000 0.319 256 F C -0.393 175.489 175.800 0.137 0.000 1.154 256 F CA -0.744 57.309 58.000 0.088 0.000 0.931 256 F CB 1.780 40.810 39.000 0.050 0.000 1.198 256 F HN 0.317 nan 8.300 nan 0.000 0.444 257 D N 3.436 123.968 120.400 0.220 0.000 2.347 257 D HA 0.401 5.040 4.640 -0.001 0.000 0.235 257 D C -1.110 175.319 176.300 0.215 0.000 1.149 257 D CA 0.030 54.141 54.000 0.185 0.000 0.850 257 D CB 1.185 42.034 40.800 0.081 0.000 1.061 257 D HN 0.205 nan 8.370 nan 0.000 0.487 258 V N 3.759 123.825 119.914 0.253 0.000 2.305 258 V HA 0.545 4.665 4.120 -0.001 0.000 0.275 258 V C 0.615 176.811 176.094 0.170 0.000 1.020 258 V CA -0.373 62.032 62.300 0.175 0.000 0.811 258 V CB 0.438 32.300 31.823 0.065 0.000 1.031 258 V HN 0.852 nan 8.190 nan 0.000 0.439 259 A N 3.795 126.682 122.820 0.112 0.000 2.846 259 A HA 0.054 4.374 4.320 -0.001 0.000 0.287 259 A C 1.720 179.355 177.584 0.086 0.000 1.469 259 A CA 1.222 53.312 52.037 0.088 0.000 0.757 259 A CB -1.523 17.526 19.000 0.082 0.000 1.033 259 A HN 2.489 nan 8.150 nan 0.000 0.516 260 G N -3.052 105.798 108.800 0.083 0.000 2.176 260 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.253 260 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.253 260 G C 0.377 175.316 174.900 0.066 0.000 0.979 260 G CA 0.902 46.039 45.100 0.061 0.000 0.641 260 G HN 1.934 nan 8.290 nan 0.000 0.530 261 T N 1.494 116.115 114.554 0.112 0.000 2.771 261 T HA 0.614 4.964 4.350 -0.001 0.000 0.281 261 T C 0.376 175.155 174.700 0.132 0.000 0.982 261 T CA -0.430 61.718 62.100 0.080 0.000 0.978 261 T CB 1.642 70.556 68.868 0.077 0.000 0.930 261 T HN 0.308 nan 8.240 nan 0.000 0.447 262 L N 4.047 125.292 121.223 0.036 0.000 2.278 262 L HA 0.381 4.720 4.340 -0.001 0.000 0.287 262 L C -0.747 176.137 176.870 0.023 0.000 1.072 262 L CA -0.643 54.248 54.840 0.086 0.000 0.819 262 L CB 0.127 42.210 42.059 0.040 0.000 1.176 262 L HN 0.620 nan 8.230 nan 0.000 0.435 263 Y N 3.366 123.744 120.300 0.130 0.000 2.330 263 Y HA 0.350 4.899 4.550 -0.001 0.000 0.336 263 Y C -0.005 175.986 175.900 0.150 0.000 1.036 263 Y CA -0.710 57.470 58.100 0.132 0.000 1.125 263 Y CB 1.715 40.243 38.460 0.113 0.000 1.194 263 Y HN 0.346 nan 8.280 nan 0.000 0.469 264 L N 2.342 123.715 121.223 0.251 0.000 2.281 264 L HA 0.326 4.666 4.340 -0.001 0.000 0.285 264 L C 0.732 177.665 176.870 0.104 0.000 1.074 264 L CA 0.680 55.660 54.840 0.233 0.000 0.817 264 L CB 1.178 43.405 42.059 0.279 0.000 1.168 264 L HN 0.746 nan 8.230 nan 0.000 0.434 265 S N 3.594 119.374 115.700 0.133 0.000 2.510 265 S HA 0.331 4.800 4.470 -0.001 0.000 0.230 265 S C 0.171 174.808 174.600 0.061 0.000 1.066 265 S CA 0.213 58.435 58.200 0.036 0.000 0.941 265 S CB 0.171 63.527 63.200 0.260 0.000 0.829 265 S HN 0.776 nan 8.310 nan 0.000 0.530 266 E N -0.053 120.200 120.200 0.088 0.000 2.366 266 E HA 0.482 4.832 4.350 -0.001 0.000 0.278 266 E C -1.612 174.953 176.600 -0.058 0.000 0.923 266 E CA -0.469 55.952 56.400 0.035 0.000 0.761 266 E CB 2.244 31.957 29.700 0.021 0.000 1.231 266 E HN 0.232 nan 8.360 nan 0.000 0.443 267 I N 2.299 122.772 120.570 -0.162 0.000 2.410 267 I HA 0.312 4.482 4.170 -0.001 0.000 0.286 267 I C -0.880 175.097 176.117 -0.235 0.000 1.009 267 I CA -0.850 60.201 61.300 -0.415 0.000 1.111 267 I CB 1.220 38.877 38.000 -0.572 0.000 1.262 267 I HN 0.276 nan 8.210 nan 0.000 0.443 268 N N 7.954 126.539 118.700 -0.192 0.000 2.564 268 N HA 0.287 5.027 4.740 -0.001 0.000 0.248 268 N C -2.503 172.959 175.510 -0.081 0.000 0.986 268 N CA -1.511 51.498 53.050 -0.068 0.000 0.921 268 N CB 1.656 40.148 38.487 0.008 0.000 1.136 268 N HN 0.225 nan 8.380 nan 0.000 0.509 269 P HA 0.058 nan 4.420 nan 0.000 0.232 269 P C -0.558 176.711 177.300 -0.052 0.000 1.738 269 P CA 0.158 63.203 63.100 -0.093 0.000 0.948 269 P CB -0.115 31.520 31.700 -0.108 0.000 1.943 270 R N -1.527 118.964 120.500 -0.015 0.000 2.752 270 R HA 0.443 4.783 4.340 -0.001 0.000 0.277 270 R C -1.177 175.175 176.300 0.087 0.000 1.024 270 R CA -0.971 55.151 56.100 0.037 0.000 0.866 270 R CB -0.212 30.140 30.300 0.086 0.000 1.278 270 R HN -0.263 nan 8.270 nan 0.000 0.473 271 F N 1.117 121.149 119.950 0.137 0.000 2.608 271 F HA 0.362 4.889 4.527 -0.001 0.000 0.380 271 F C 1.664 177.565 175.800 0.169 0.000 1.083 271 F CA 1.697 59.797 58.000 0.167 0.000 1.266 271 F CB 0.610 39.690 39.000 0.133 0.000 1.076 271 F HN 0.708 nan 8.300 nan 0.000 0.574 272 G N 2.032 111.067 108.800 0.393 0.000 2.539 272 G HA2 0.357 4.317 3.960 -0.001 0.000 0.258 272 G HA3 0.357 4.317 3.960 -0.001 0.000 0.258 272 G C 1.046 176.122 174.900 0.293 0.000 1.202 272 G CA -0.302 44.974 45.100 0.293 0.000 0.851 272 G HN 0.939 nan 8.290 nan 0.000 0.556 273 G N 0.084 109.003 108.800 0.197 0.000 2.470 273 G HA2 0.042 4.002 3.960 -0.001 0.000 0.220 273 G HA3 0.042 4.002 3.960 -0.001 0.000 0.220 273 G C 1.374 176.366 174.900 0.153 0.000 1.121 273 G CA 1.094 46.286 45.100 0.154 0.000 0.766 273 G HN 0.957 nan 8.290 nan 0.000 0.553 274 G N -0.827 108.078 108.800 0.176 0.000 3.141 274 G HA2 0.083 4.042 3.960 -0.001 0.000 0.218 274 G HA3 0.083 4.042 3.960 -0.001 0.000 0.218 274 G C 1.133 176.129 174.900 0.160 0.000 1.170 274 G CA 0.163 45.361 45.100 0.163 0.000 0.769 274 G HN 0.350 nan 8.290 nan 0.000 0.546 275 Y N 2.641 123.021 120.300 0.134 0.000 2.151 275 Y HA -0.135 4.414 4.550 -0.001 0.000 0.284 275 Y C -0.094 175.815 175.900 0.016 0.000 1.166 275 Y CA 1.560 59.709 58.100 0.081 0.000 1.163 275 Y CB -0.750 37.857 38.460 0.244 0.000 0.974 275 Y HN 0.221 nan 8.280 nan 0.000 0.511 276 P HA -0.231 nan 4.420 nan 0.000 0.218 276 P C 1.096 178.269 177.300 -0.212 0.000 1.146 276 P CA 2.316 65.372 63.100 -0.074 0.000 0.820 276 P CB -0.273 31.482 31.700 0.092 0.000 0.778 277 H N -0.740 118.153 119.070 -0.295 0.000 2.293 277 H HA -0.117 4.439 4.556 -0.001 0.000 0.300 277 H C 1.950 176.774 175.328 -0.840 0.000 1.082 277 H CA 1.212 57.085 56.048 -0.292 0.000 1.308 277 H CB -0.169 29.595 29.762 0.002 0.000 1.375 277 H HN 0.011 nan 8.280 nan 0.000 0.495 278 A N 0.359 122.431 122.820 -1.247 0.000 1.865 278 A HA -0.271 4.048 4.320 -0.001 0.000 0.217 278 A C 2.251 179.084 177.584 -1.252 0.000 1.191 278 A CA 1.780 52.587 52.037 -2.049 0.000 0.623 278 A CB -1.435 16.708 19.000 -1.429 0.000 0.826 278 A HN 0.694 nan 8.150 nan 0.000 0.444 279 Y N 0.808 120.313 120.300 -1.324 0.000 2.081 279 Y HA -0.252 4.297 4.550 -0.001 0.000 0.280 279 Y C 2.425 177.947 175.900 -0.630 0.000 1.163 279 Y CA 2.421 59.937 58.100 -0.973 0.000 1.135 279 Y CB -0.077 37.608 38.460 -1.292 0.000 0.970 279 Y HN 0.344 nan 8.280 nan 0.000 0.498 280 E N -1.046 118.962 120.200 -0.319 0.000 2.204 280 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 280 E C 2.073 178.553 176.600 -0.199 0.000 0.990 280 E CA 1.181 57.480 56.400 -0.167 0.000 0.821 280 E CB -0.749 28.936 29.700 -0.025 0.000 0.750 280 E HN 0.473 nan 8.360 nan 0.000 0.477 281 C N 0.074 119.204 119.300 -0.282 0.000 2.573 281 C HA 0.266 4.726 4.460 -0.001 0.000 0.273 281 C C 1.682 176.564 174.990 -0.180 0.000 1.346 281 C CA 0.515 59.437 59.018 -0.159 0.000 1.702 281 C CB -1.004 26.686 27.740 -0.083 0.000 1.751 281 C HN 0.647 nan 8.230 nan 0.000 0.583 282 G N -0.063 108.537 108.800 -0.333 0.000 2.176 282 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.232 282 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.232 282 G C 0.076 174.817 174.900 -0.265 0.000 0.986 282 G CA 0.190 45.115 45.100 -0.291 0.000 0.643 282 G HN 0.379 nan 8.290 nan 0.000 0.522 283 V N 1.980 121.692 119.914 -0.337 0.000 2.299 283 V HA 0.383 4.503 4.120 -0.001 0.000 0.255 283 V C 0.335 176.331 176.094 -0.165 0.000 1.100 283 V CA -0.668 61.527 62.300 -0.175 0.000 0.938 283 V CB 1.085 32.776 31.823 -0.221 0.000 1.139 283 V HN 0.341 nan 8.190 nan 0.000 0.490 284 N N 4.324 123.000 118.700 -0.040 0.000 2.801 284 N HA 0.262 5.002 4.740 -0.001 0.000 0.235 284 N C 0.600 176.245 175.510 0.225 0.000 1.069 284 N CA -0.366 52.690 53.050 0.011 0.000 0.946 284 N CB 0.471 38.848 38.487 -0.182 0.000 1.212 284 N HN 0.354 nan 8.380 nan 0.000 0.509 285 F N 2.327 122.323 119.950 0.076 0.000 2.146 285 F HA 0.105 4.632 4.527 -0.000 0.000 0.298 285 F C -0.417 175.295 175.800 -0.146 0.000 1.096 285 F CA 0.066 57.951 58.000 -0.193 0.000 1.275 285 F CB -1.778 37.159 39.000 -0.106 0.000 1.008 285 F HN 0.384 nan 8.300 nan 0.000 0.480 286 P HA -0.150 nan 4.420 nan 0.000 0.216 286 P C 1.624 178.987 177.300 0.104 0.000 1.150 286 P CA 2.294 65.238 63.100 -0.259 0.000 0.837 286 P CB -0.153 31.061 31.700 -0.810 0.000 0.786 287 A N -0.334 122.538 122.820 0.086 0.000 1.898 287 A HA -0.247 4.072 4.320 -0.001 0.000 0.216 287 A C 2.252 179.882 177.584 0.078 0.000 1.181 287 A CA 1.520 53.620 52.037 0.105 0.000 0.620 287 A CB -1.302 17.726 19.000 0.046 0.000 0.819 287 A HN 0.187 nan 8.150 nan 0.000 0.442 288 Q N -0.822 118.939 119.800 -0.064 0.000 2.124 288 Q HA -0.111 4.229 4.340 -0.001 0.000 0.202 288 Q C 2.153 178.111 176.000 -0.070 0.000 0.977 288 Q CA 1.390 57.072 55.803 -0.201 0.000 0.850 288 Q CB -0.301 28.061 28.738 -0.627 0.000 0.901 288 Q HN 0.718 nan 8.270 nan 0.000 0.429 289 L N -0.221 121.037 121.223 0.059 0.000 2.017 289 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 289 L C 2.448 179.468 176.870 0.250 0.000 1.073 289 L CA 1.370 56.418 54.840 0.346 0.000 0.745 289 L CB -0.350 42.088 42.059 0.632 0.000 0.894 289 L HN 0.206 nan 8.230 nan 0.000 0.432 290 Y N 0.807 121.147 120.300 0.066 0.000 2.114 290 Y HA -0.318 4.232 4.550 -0.000 0.000 0.282 290 Y C 2.686 178.434 175.900 -0.253 0.000 1.165 290 Y CA 1.889 59.757 58.100 -0.387 0.000 1.148 290 Y CB -0.286 37.853 38.460 -0.535 0.000 0.972 290 Y HN 0.090 nan 8.280 nan 0.000 0.504 291 R N 0.222 120.591 120.500 -0.219 0.000 2.091 291 R HA -0.202 4.138 4.340 -0.001 0.000 0.238 291 R C 2.066 178.229 176.300 -0.228 0.000 1.136 291 R CA 1.847 57.796 56.100 -0.251 0.000 0.959 291 R CB -0.658 29.601 30.300 -0.069 0.000 0.856 291 R HN 0.575 nan 8.270 nan 0.000 0.437 292 N N 0.282 118.920 118.700 -0.103 0.000 2.120 292 N HA -0.090 4.649 4.740 -0.001 0.000 0.188 292 N C 0.658 176.062 175.510 -0.176 0.000 1.024 292 N CA 0.396 53.414 53.050 -0.054 0.000 0.852 292 N CB -0.038 38.500 38.487 0.084 0.000 1.003 292 N HN 0.042 nan 8.380 nan 0.000 0.424 296 E N 1.728 121.912 120.200 -0.028 0.000 2.175 296 E HA 0.450 4.800 4.350 -0.001 0.000 0.278 296 E C 0.048 176.649 176.600 0.003 0.000 0.969 296 E CA -0.651 55.742 56.400 -0.013 0.000 0.796 296 E CB 2.308 31.982 29.700 -0.044 0.000 1.104 296 E HN 0.154 nan 8.360 nan 0.000 0.395 297 I N 3.078 123.659 120.570 0.018 0.000 2.441 297 I HA 0.038 4.207 4.170 -0.001 0.000 0.287 297 I C 0.368 176.500 176.117 0.025 0.000 1.049 297 I CA -0.348 60.969 61.300 0.028 0.000 1.381 297 I CB 0.444 38.459 38.000 0.025 0.000 1.409 297 I HN 0.353 nan 8.210 nan 0.000 0.523 298 N N 5.491 124.216 118.700 0.042 0.000 2.514 298 N HA 0.179 4.918 4.740 -0.001 0.000 0.277 298 N C -0.640 174.890 175.510 0.032 0.000 1.126 298 N CA -0.375 52.695 53.050 0.034 0.000 0.978 298 N CB 1.912 40.426 38.487 0.045 0.000 1.106 298 N HN 0.206 nan 8.380 nan 0.000 0.461 299 V N 4.228 124.154 119.914 0.020 0.000 2.508 299 V HA 0.139 4.258 4.120 -0.001 0.000 0.281 299 V C -1.853 174.252 176.094 0.019 0.000 1.041 299 V CA -1.289 61.020 62.300 0.015 0.000 1.016 299 V CB 0.639 32.467 31.823 0.008 0.000 0.984 299 V HN 0.517 nan 8.190 nan 0.000 0.478 300 P HA 0.196 nan 4.420 nan 0.000 0.267 300 P C -0.541 176.760 177.300 0.003 0.000 1.205 300 P CA 0.109 63.219 63.100 0.015 0.000 0.765 300 P CB 0.214 31.918 31.700 0.006 0.000 0.828 301 Q N 2.629 122.436 119.800 0.011 0.000 3.394 301 Q HA 0.274 4.613 4.340 -0.001 0.000 0.285 301 Q C -0.669 175.331 176.000 -0.000 0.000 0.866 301 Q CA -0.398 55.405 55.803 0.001 0.000 0.844 301 Q CB 0.646 29.396 28.738 0.020 0.000 1.472 301 Q HN 0.372 nan 8.270 nan 0.000 0.401 302 I N 0.564 121.093 120.570 -0.068 0.000 2.529 302 I HA 0.172 4.341 4.170 -0.001 0.000 0.284 302 I C 1.471 177.396 176.117 -0.319 0.000 1.082 302 I CA 0.815 62.016 61.300 -0.165 0.000 1.406 302 I CB 0.382 38.221 38.000 -0.268 0.000 1.405 302 I HN 0.767 nan 8.210 nan 0.000 0.548 303 G N 5.277 113.885 108.800 -0.320 0.000 2.179 303 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.257 303 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.257 303 G C 0.358 175.104 174.900 -0.257 0.000 1.010 303 G CA -0.159 44.702 45.100 -0.400 0.000 0.736 303 G HN 0.707 nan 8.290 nan 0.000 0.513 304 Q N -0.395 119.392 119.800 -0.022 0.000 3.008 304 Q HA 0.539 4.878 4.340 -0.001 0.000 0.307 304 Q C -0.121 175.975 176.000 0.160 0.000 1.273 304 Q CA -0.448 55.360 55.803 0.008 0.000 1.091 304 Q CB 0.126 28.876 28.738 0.019 0.000 1.393 304 Q HN 0.832 nan 8.270 nan 0.000 0.521 305 Y N -2.453 117.891 120.300 0.073 0.000 2.689 305 Y HA 0.575 5.125 4.550 -0.001 0.000 0.333 305 Y C -1.561 174.391 175.900 0.087 0.000 1.208 305 Y CA -1.603 56.559 58.100 0.104 0.000 1.055 305 Y CB 0.956 39.548 38.460 0.220 0.000 1.304 305 Y HN -0.043 nan 8.280 nan 0.000 0.455 306 L N 3.244 124.630 121.223 0.272 0.000 2.312 306 L HA 0.341 4.680 4.340 -0.001 0.000 0.281 306 L C -0.274 176.712 176.870 0.193 0.000 1.070 306 L CA -0.782 54.140 54.840 0.137 0.000 0.805 306 L CB 0.890 43.028 42.059 0.132 0.000 1.174 306 L HN 0.797 nan 8.230 nan 0.000 0.434 307 D N 0.615 121.043 120.400 0.046 0.000 2.451 307 D HA 0.046 4.686 4.640 -0.001 0.000 0.259 307 D C 0.190 176.518 176.300 0.047 0.000 1.201 307 D CA -0.446 53.575 54.000 0.035 0.000 1.028 307 D CB 0.736 41.509 40.800 -0.044 0.000 1.095 307 D HN 0.527 nan 8.370 nan 0.000 0.539 308 D N -1.708 118.689 120.400 -0.005 0.000 2.870 308 D HA -0.120 4.520 4.640 -0.001 0.000 0.228 308 D C -0.840 175.511 176.300 0.085 0.000 1.147 308 D CA 0.339 54.338 54.000 -0.002 0.000 0.757 308 D CB -0.845 39.987 40.800 0.054 0.000 1.091 308 D HN 0.320 nan 8.370 nan 0.000 0.429 309 I N 1.250 121.883 120.570 0.105 0.000 2.362 309 I HA 0.247 4.417 4.170 -0.001 0.000 0.289 309 I C 0.829 177.108 176.117 0.270 0.000 0.994 309 I CA -0.592 60.854 61.300 0.242 0.000 1.158 309 I CB 0.597 38.771 38.000 0.290 0.000 1.315 309 I HN -0.148 nan 8.210 nan 0.000 0.451 313 K N 1.714 122.144 120.400 0.049 0.000 2.202 313 K HA 0.591 4.911 4.320 -0.001 0.000 0.264 313 K C -0.698 175.958 176.600 0.093 0.000 1.010 313 K CA -0.427 55.861 56.287 0.000 0.000 0.940 313 K CB 0.777 33.264 32.500 -0.022 0.000 0.983 313 K HN 0.658 nan 8.250 nan 0.000 0.475 314 H N -2.005 117.056 119.070 -0.015 0.000 3.079 314 H HA 0.271 4.826 4.556 -0.001 0.000 0.356 314 H C -1.580 173.737 175.328 -0.019 0.000 1.221 314 H CA -1.160 54.879 56.048 -0.014 0.000 1.185 314 H CB 0.865 30.619 29.762 -0.014 0.000 1.882 314 H HN 0.286 nan 8.280 nan 0.000 0.543 315 D N 1.267 121.711 120.400 0.072 0.000 2.350 315 D HA 0.251 4.890 4.640 -0.001 0.000 0.249 315 D C 0.084 176.402 176.300 0.030 0.000 1.119 315 D CA 0.261 54.268 54.000 0.012 0.000 0.886 315 D CB 2.052 42.862 40.800 0.018 0.000 1.195 315 D HN 0.548 nan 8.370 nan 0.000 0.437 316 T N 0.297 114.839 114.554 -0.021 0.000 2.841 316 T HA 0.622 4.971 4.350 -0.001 0.000 0.276 316 T C -1.089 173.599 174.700 -0.020 0.000 1.003 316 T CA -0.656 61.438 62.100 -0.010 0.000 0.995 316 T CB 1.575 70.425 68.868 -0.030 0.000 1.260 316 T HN 0.088 nan 8.240 nan 0.000 0.581 317 V N 0.545 120.446 119.914 -0.021 0.000 3.049 317 V HA 0.754 4.874 4.120 -0.001 0.000 0.309 317 V C -1.214 174.860 176.094 -0.034 0.000 1.148 317 V CA -0.308 61.977 62.300 -0.025 0.000 0.990 317 V CB 2.480 34.291 31.823 -0.020 0.000 1.039 317 V HN 1.019 nan 8.190 nan 0.000 0.430 318 T N 6.613 121.142 114.554 -0.041 0.000 2.841 318 T HA 0.645 4.995 4.350 -0.001 0.000 0.285 318 T C -1.016 173.634 174.700 -0.084 0.000 0.991 318 T CA -0.222 61.843 62.100 -0.059 0.000 0.966 318 T CB 1.197 70.036 68.868 -0.050 0.000 0.962 318 T HN 0.447 nan 8.240 nan 0.000 0.438 319 L N 3.698 124.865 121.223 -0.094 0.000 2.309 319 L HA 0.683 5.023 4.340 -0.001 0.000 0.282 319 L C -0.430 176.345 176.870 -0.159 0.000 1.036 319 L CA -0.473 54.303 54.840 -0.106 0.000 0.806 319 L CB 1.426 43.441 42.059 -0.074 0.000 1.220 319 L HN 0.615 nan 8.230 nan 0.000 0.429 320 I N 1.879 122.338 120.570 -0.185 0.000 2.607 320 I HA 0.398 4.568 4.170 -0.001 0.000 0.290 320 I C -0.136 175.886 176.117 -0.158 0.000 1.129 320 I CA -0.289 60.869 61.300 -0.237 0.000 1.042 320 I CB 1.976 39.699 38.000 -0.462 0.000 1.242 320 I HN 0.730 nan 8.210 nan 0.000 0.421 321 S N 5.464 121.092 115.700 -0.121 0.000 2.603 321 S HA 0.417 4.887 4.470 -0.001 0.000 0.268 321 S C 1.208 175.764 174.600 -0.073 0.000 1.317 321 S CA 0.113 58.266 58.200 -0.079 0.000 1.012 321 S CB 1.762 64.927 63.200 -0.057 0.000 0.926 321 S HN 0.817 nan 8.310 nan 0.000 0.539 322 A N 2.091 124.883 122.820 -0.047 0.000 1.933 322 A HA 0.150 4.469 4.320 -0.001 0.000 0.218 322 A C 2.379 179.951 177.584 -0.020 0.000 1.175 322 A CA 1.742 53.760 52.037 -0.031 0.000 0.628 322 A CB -1.636 17.352 19.000 -0.019 0.000 0.814 322 A HN 1.343 nan 8.150 nan 0.000 0.444 323 A N -0.327 122.481 122.820 -0.020 0.000 1.877 323 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 323 A C 1.942 179.522 177.584 -0.008 0.000 1.186 323 A CA 1.639 53.670 52.037 -0.010 0.000 0.620 323 A CB -0.426 18.568 19.000 -0.010 0.000 0.822 323 A HN 0.444 nan 8.150 nan 0.000 0.443 324 E N 0.072 120.256 120.200 -0.027 0.000 2.110 324 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 324 E C 2.056 178.645 176.600 -0.017 0.000 0.988 324 E CA 0.761 57.144 56.400 -0.028 0.000 0.804 324 E CB -0.420 29.240 29.700 -0.067 0.000 0.745 324 E HN 0.670 nan 8.360 nan 0.000 0.458 325 L N 0.758 121.956 121.223 -0.041 0.000 2.046 325 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 325 L C 2.749 179.652 176.870 0.055 0.000 1.077 325 L CA 1.342 56.181 54.840 -0.001 0.000 0.747 325 L CB -0.494 41.555 42.059 -0.017 0.000 0.896 325 L HN 0.123 nan 8.230 nan 0.000 0.432 326 Q N 0.331 120.151 119.800 0.034 0.000 2.437 326 Q HA -0.158 4.181 4.340 -0.001 0.000 0.210 326 Q C 1.891 177.922 176.000 0.052 0.000 0.972 326 Q CA 0.972 56.799 55.803 0.041 0.000 0.903 326 Q CB -0.339 28.414 28.738 0.025 0.000 0.967 326 Q HN 0.517 nan 8.270 nan 0.000 0.486 327 K N -0.069 120.367 120.400 0.060 0.000 2.515 327 K HA 0.046 4.366 4.320 -0.001 0.000 0.196 327 K C 1.497 178.144 176.600 0.079 0.000 1.038 327 K CA 1.123 57.448 56.287 0.063 0.000 0.967 327 K CB -0.231 32.305 32.500 0.061 0.000 0.780 327 K HN 0.638 nan 8.250 nan 0.000 0.483 328 I N -3.485 117.148 120.570 0.105 0.000 4.449 328 I HA 0.150 4.320 4.170 -0.001 0.000 0.240 328 I C -0.331 175.844 176.117 0.098 0.000 0.615 328 I CA -0.873 60.492 61.300 0.109 0.000 2.872 328 I CB -0.010 38.078 38.000 0.146 0.000 1.471 328 I HN -0.270 nan 8.210 nan 0.000 0.526 329 K N 1.671 122.134 120.400 0.105 0.000 3.016 329 K HA -0.198 4.122 4.320 -0.001 0.000 0.262 329 K C -0.451 176.199 176.600 0.084 0.000 1.043 329 K CA 0.863 57.203 56.287 0.088 0.000 0.761 329 K CB -1.316 31.228 32.500 0.072 0.000 1.230 329 K HN 0.604 nan 8.250 nan 0.000 0.485 330 R N 0.000 120.558 120.500 0.097 0.000 2.786 330 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 330 R CA 0.000 56.154 56.100 0.090 0.000 0.921 330 R CB 0.000 30.353 30.300 0.089 0.000 0.687 330 R HN 0.000 nan 8.270 nan 0.000 0.535