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 3l3b_1_A DATA FIRST_RESID 3 DATA SEQUENCE LNSAVILAGC GHMDGSEIRE AVLVMLELDR HNVNFKCFAP NKNQKQVVDH DATA SEQUENCE KKKESVGEVR NILVESARIA RGSVYDIEQI RVEEFDMLVI PGGYGVAKNF DATA SEQUENCE SNLFDEDXXN DYILPEFKNA VREFYNAKKP IGAVCISPAV VVALLKDIAK DATA SEQUENCE VKVTIGEXXX XLIDKMGGVH VDCPTIKSVK DDVNRIFSCS AYMRNDSLYN DATA SEQUENCE VYLGIQDMIS SMVNYL 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.947 176.870 0.129 0.000 1.165 3 L CA 0.000 54.894 54.840 0.089 0.000 0.813 3 L CB 0.000 42.112 42.059 0.088 0.000 0.961 4 N N 0.766 119.570 118.700 0.173 0.000 2.296 4 N HA 0.603 5.343 4.740 -0.000 0.000 0.294 4 N C -1.309 174.472 175.510 0.450 0.000 1.033 4 N CA -0.497 52.726 53.050 0.288 0.000 0.839 4 N CB 2.466 41.075 38.487 0.204 0.000 1.395 4 N HN 0.402 nan 8.380 nan 0.000 0.479 5 S N 1.000 116.978 115.700 0.463 0.000 2.482 5 S HA 0.771 5.241 4.470 -0.000 0.000 0.303 5 S C -0.670 174.043 174.600 0.187 0.000 1.091 5 S CA -0.589 57.798 58.200 0.312 0.000 1.057 5 S CB 0.807 64.101 63.200 0.156 0.000 1.031 5 S HN 0.611 nan 8.310 nan 0.000 0.485 6 A N 3.324 125.981 122.820 -0.272 0.000 2.322 6 A HA 0.716 5.035 4.320 -0.000 0.000 0.269 6 A C -0.716 176.803 177.584 -0.109 0.000 1.094 6 A CA -0.445 51.341 52.037 -0.419 0.000 0.807 6 A CB 0.533 19.114 19.000 -0.698 0.000 1.047 6 A HN 0.799 nan 8.150 nan 0.000 0.487 7 V N 3.041 122.998 119.914 0.072 0.000 2.531 7 V HA 0.367 4.486 4.120 -0.000 0.000 0.301 7 V C -0.447 175.741 176.094 0.156 0.000 1.034 7 V CA -0.130 62.204 62.300 0.057 0.000 0.865 7 V CB 1.416 33.256 31.823 0.028 0.000 0.995 7 V HN 0.747 nan 8.190 nan 0.000 0.424 8 I N 5.667 126.321 120.570 0.139 0.000 2.377 8 I HA 0.529 4.699 4.170 -0.000 0.000 0.293 8 I C -0.635 175.607 176.117 0.209 0.000 0.987 8 I CA -0.398 61.039 61.300 0.228 0.000 1.185 8 I CB 1.608 39.778 38.000 0.283 0.000 1.341 8 I HN 0.353 nan 8.210 nan 0.000 0.455 9 L N 5.138 126.495 121.223 0.223 0.000 2.341 9 L HA 0.660 5.000 4.340 -0.000 0.000 0.267 9 L C 0.360 177.356 176.870 0.210 0.000 1.009 9 L CA -0.485 54.449 54.840 0.155 0.000 0.819 9 L CB 2.045 44.162 42.059 0.097 0.000 1.323 9 L HN 0.677 nan 8.230 nan 0.000 0.425 10 A N 1.228 124.073 122.820 0.041 0.000 2.589 10 A HA 0.734 5.054 4.320 -0.000 0.000 0.283 10 A C 0.450 177.976 177.584 -0.097 0.000 1.187 10 A CA 0.263 52.229 52.037 -0.118 0.000 0.957 10 A CB 0.265 18.874 19.000 -0.652 0.000 1.175 10 A HN 1.012 nan 8.150 nan 0.000 0.532 11 G N -1.527 107.258 108.800 -0.025 0.000 2.293 11 G HA2 0.188 4.148 3.960 -0.000 0.000 0.282 11 G HA3 0.188 4.148 3.960 -0.000 0.000 0.282 11 G C -0.689 174.193 174.900 -0.029 0.000 1.299 11 G CA -0.020 45.063 45.100 -0.028 0.000 1.018 11 G HN 1.160 nan 8.290 nan 0.000 0.478 12 C N 1.348 120.624 119.300 -0.040 0.000 3.164 12 C HA 0.907 5.366 4.460 -0.000 0.000 0.250 12 C C 0.438 175.369 174.990 -0.098 0.000 1.151 12 C CA 1.197 60.183 59.018 -0.053 0.000 1.449 12 C CB -0.547 27.162 27.740 -0.053 0.000 1.825 12 C HN 2.510 nan 8.230 nan 0.000 0.478 13 G N 5.180 113.938 108.800 -0.069 0.000 2.301 13 G HA2 0.149 4.109 3.960 -0.000 0.000 0.290 13 G HA3 0.149 4.109 3.960 -0.000 0.000 0.290 13 G C 0.133 175.108 174.900 0.126 0.000 1.669 13 G CA 0.076 45.118 45.100 -0.098 0.000 0.945 13 G HN 0.934 nan 8.290 nan 0.000 0.710 14 H N 1.082 120.246 119.070 0.157 0.000 2.495 14 H HA 0.057 4.612 4.556 -0.000 0.000 0.287 14 H C 1.836 177.230 175.328 0.111 0.000 1.033 14 H CA 1.507 57.609 56.048 0.091 0.000 1.307 14 H CB 0.085 29.844 29.762 -0.006 0.000 1.401 14 H HN 0.464 nan 8.280 nan 0.000 0.555 15 M N 0.956 120.345 119.600 -0.351 0.000 2.501 15 M HA 0.026 4.506 4.480 -0.000 0.000 0.261 15 M C 0.432 176.680 176.300 -0.088 0.000 1.129 15 M CA 1.136 56.184 55.300 -0.421 0.000 1.126 15 M CB 0.377 32.444 32.600 -0.889 0.000 1.359 15 M HN 0.260 nan 8.290 nan 0.000 0.471 16 D N -0.949 119.466 120.400 0.025 0.000 2.562 16 D HA 0.300 4.940 4.640 -0.000 0.000 0.246 16 D C 0.440 176.720 176.300 -0.033 0.000 1.347 16 D CA 0.056 54.066 54.000 0.015 0.000 0.800 16 D CB 0.091 40.916 40.800 0.041 0.000 1.111 16 D HN 0.196 nan 8.370 nan 0.000 0.508 17 G N -0.668 108.108 108.800 -0.041 0.000 2.827 17 G HA2 0.453 4.413 3.960 -0.000 0.000 0.202 17 G HA3 0.453 4.413 3.960 -0.000 0.000 0.202 17 G C -1.164 173.679 174.900 -0.094 0.000 1.185 17 G CA -0.585 44.462 45.100 -0.087 0.000 0.920 17 G HN 0.017 nan 8.290 nan 0.000 0.550 18 S N 0.576 116.237 115.700 -0.065 0.000 2.586 18 S HA 0.426 4.896 4.470 -0.000 0.000 0.274 18 S C -0.149 174.460 174.600 0.014 0.000 1.281 18 S CA -0.386 57.792 58.200 -0.036 0.000 1.035 18 S CB 1.531 64.720 63.200 -0.018 0.000 0.962 18 S HN 0.430 nan 8.310 nan 0.000 0.512 19 E N 2.031 122.255 120.200 0.041 0.000 2.265 19 E HA 0.093 4.443 4.350 -0.000 0.000 0.272 19 E C 0.750 177.378 176.600 0.047 0.000 1.067 19 E CA 0.083 56.526 56.400 0.072 0.000 0.900 19 E CB 0.302 30.060 29.700 0.098 0.000 1.017 19 E HN 0.555 nan 8.360 nan 0.000 0.431 20 I N 4.465 125.052 120.570 0.029 0.000 2.252 20 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 20 I C 2.263 178.397 176.117 0.028 0.000 1.102 20 I CA 0.912 62.220 61.300 0.012 0.000 1.385 20 I CB -0.073 37.920 38.000 -0.011 0.000 1.064 20 I HN 0.393 nan 8.210 nan 0.000 0.414 21 R N 0.762 121.292 120.500 0.050 0.000 2.081 21 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 21 R C 2.176 178.536 176.300 0.100 0.000 1.131 21 R CA 1.445 57.600 56.100 0.091 0.000 0.960 21 R CB -0.333 30.075 30.300 0.181 0.000 0.856 21 R HN 0.431 nan 8.270 nan 0.000 0.436 22 E N 0.499 120.771 120.200 0.120 0.000 2.077 22 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 22 E C 2.076 178.700 176.600 0.041 0.000 0.989 22 E CA 1.207 57.661 56.400 0.090 0.000 0.800 22 E CB -0.119 29.640 29.700 0.098 0.000 0.746 22 E HN 0.390 nan 8.360 nan 0.000 0.452 23 A N 0.914 123.751 122.820 0.027 0.000 1.873 23 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 23 A C 2.515 180.084 177.584 -0.025 0.000 1.186 23 A CA 1.094 53.127 52.037 -0.006 0.000 0.616 23 A CB -0.677 18.325 19.000 0.002 0.000 0.823 23 A HN 0.115 nan 8.150 nan 0.000 0.442 24 V N 0.253 120.166 119.914 -0.001 0.000 2.407 24 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 24 V C 2.539 178.632 176.094 -0.002 0.000 1.055 24 V CA 1.963 64.261 62.300 -0.003 0.000 1.049 24 V CB -0.725 31.102 31.823 0.007 0.000 0.662 24 V HN 0.553 nan 8.190 nan 0.000 0.455 25 L N -0.888 120.351 121.223 0.027 0.000 2.109 25 L HA -0.088 4.251 4.340 -0.000 0.000 0.207 25 L C 2.459 179.372 176.870 0.072 0.000 1.086 25 L CA 0.746 55.639 54.840 0.087 0.000 0.760 25 L CB -0.619 41.538 42.059 0.163 0.000 0.910 25 L HN 0.175 nan 8.230 nan 0.000 0.437 26 V N -0.037 119.875 119.914 -0.003 0.000 2.332 26 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 26 V C 2.508 178.505 176.094 -0.162 0.000 1.055 26 V CA 1.983 64.241 62.300 -0.070 0.000 1.038 26 V CB -0.368 31.398 31.823 -0.095 0.000 0.651 26 V HN 0.403 nan 8.190 nan 0.000 0.450 27 M N -1.054 118.405 119.600 -0.235 0.000 2.175 27 M HA -0.143 4.337 4.480 -0.000 0.000 0.264 27 M C 2.164 178.380 176.300 -0.139 0.000 1.063 27 M CA 1.594 56.624 55.300 -0.451 0.000 1.119 27 M CB -0.395 31.985 32.600 -0.366 0.000 1.377 27 M HN 0.382 nan 8.290 nan 0.000 0.415 28 L N 0.635 121.852 121.223 -0.011 0.000 2.056 28 L HA -0.131 4.208 4.340 -0.000 0.000 0.207 28 L C 2.244 179.177 176.870 0.106 0.000 1.078 28 L CA 1.916 56.799 54.840 0.072 0.000 0.749 28 L CB -0.556 41.548 42.059 0.075 0.000 0.901 28 L HN 0.145 nan 8.230 nan 0.000 0.433 29 E N -0.202 120.063 120.200 0.109 0.000 2.107 29 E HA -0.125 4.224 4.350 -0.000 0.000 0.191 29 E C 2.310 179.021 176.600 0.184 0.000 0.982 29 E CA 1.228 57.720 56.400 0.154 0.000 0.809 29 E CB -0.372 29.407 29.700 0.131 0.000 0.756 29 E HN 0.522 nan 8.360 nan 0.000 0.459 30 L N 1.064 122.335 121.223 0.080 0.000 1.989 30 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 30 L C 2.393 179.394 176.870 0.218 0.000 1.071 30 L CA 1.595 56.505 54.840 0.118 0.000 0.749 30 L CB -0.519 41.544 42.059 0.007 0.000 0.890 30 L HN 0.053 nan 8.230 nan 0.000 0.431 31 D N -0.086 120.455 120.400 0.235 0.000 2.116 31 D HA -0.237 4.403 4.640 -0.000 0.000 0.193 31 D C 2.273 178.659 176.300 0.142 0.000 0.998 31 D CA 1.214 55.351 54.000 0.228 0.000 0.836 31 D CB -0.031 40.907 40.800 0.231 0.000 0.951 31 D HN 0.071 nan 8.370 nan 0.000 0.449 32 R N -0.654 119.912 120.500 0.109 0.000 2.119 32 R HA -0.170 4.170 4.340 -0.000 0.000 0.246 32 R C 1.516 177.782 176.300 -0.057 0.000 1.146 32 R CA 1.490 57.597 56.100 0.013 0.000 0.962 32 R CB -0.228 30.062 30.300 -0.018 0.000 0.863 32 R HN 0.409 nan 8.270 nan 0.000 0.442 33 H N 0.423 119.530 119.070 0.061 0.000 2.524 33 H HA 0.110 4.666 4.556 -0.000 0.000 0.280 33 H C -0.097 175.268 175.328 0.061 0.000 1.018 33 H CA 0.106 56.184 56.048 0.050 0.000 1.165 33 H CB 0.166 29.950 29.762 0.036 0.000 1.411 33 H HN 0.309 nan 8.280 nan 0.000 0.569 34 N N 0.629 119.423 118.700 0.156 0.000 2.725 34 N HA -0.161 4.579 4.740 -0.000 0.000 0.251 34 N C -0.592 175.004 175.510 0.145 0.000 1.031 34 N CA 0.405 53.531 53.050 0.128 0.000 0.720 34 N CB -1.584 36.956 38.487 0.089 0.000 0.930 34 N HN 0.073 nan 8.380 nan 0.000 0.543 35 V N 0.880 120.906 119.914 0.187 0.000 2.350 35 V HA 0.215 4.335 4.120 -0.000 0.000 0.276 35 V C 0.853 177.104 176.094 0.262 0.000 1.028 35 V CA -0.946 61.470 62.300 0.193 0.000 0.860 35 V CB 1.606 33.533 31.823 0.174 0.000 0.990 35 V HN 0.196 nan 8.190 nan 0.000 0.453 36 N N 4.127 122.946 118.700 0.199 0.000 2.508 36 N HA 0.427 5.167 4.740 -0.000 0.000 0.264 36 N C -0.648 175.046 175.510 0.307 0.000 1.216 36 N CA 0.286 53.429 53.050 0.155 0.000 0.943 36 N CB 1.282 39.812 38.487 0.070 0.000 1.113 36 N HN 0.650 nan 8.380 nan 0.000 0.447 37 F N -1.326 118.719 119.950 0.158 0.000 2.626 37 F HA 0.628 5.154 4.527 -0.000 0.000 0.311 37 F C -0.603 175.315 175.800 0.197 0.000 1.088 37 F CA -1.136 56.980 58.000 0.193 0.000 0.949 37 F CB 1.564 40.635 39.000 0.117 0.000 1.322 37 F HN 0.041 nan 8.300 nan 0.000 0.461 38 K N 1.477 122.129 120.400 0.420 0.000 2.422 38 K HA 0.649 4.969 4.320 -0.000 0.000 0.251 38 K C -1.772 174.889 176.600 0.102 0.000 0.933 38 K CA -0.701 55.713 56.287 0.212 0.000 0.798 38 K CB 2.254 34.899 32.500 0.242 0.000 1.238 38 K HN 0.884 nan 8.250 nan 0.000 0.428 39 C N 2.681 121.970 119.300 -0.018 0.000 2.365 39 C HA 0.627 5.086 4.460 -0.000 0.000 0.351 39 C C -0.694 174.075 174.990 -0.367 0.000 1.240 39 C CA -0.641 58.348 59.018 -0.049 0.000 2.062 39 C CB -0.666 27.099 27.740 0.043 0.000 2.387 39 C HN 0.613 nan 8.230 nan 0.000 0.537 40 F N 1.260 121.302 119.950 0.155 0.000 2.588 40 F HA 0.720 5.247 4.527 -0.000 0.000 0.310 40 F C 0.259 176.132 175.800 0.122 0.000 1.082 40 F CA -0.373 57.718 58.000 0.152 0.000 0.929 40 F CB 1.475 40.555 39.000 0.132 0.000 1.254 40 F HN 0.724 nan 8.300 nan 0.000 0.455 41 A N 2.366 125.362 122.820 0.294 0.000 2.594 41 A HA 0.879 5.199 4.320 -0.000 0.000 0.295 41 A C -3.135 174.555 177.584 0.177 0.000 1.071 41 A CA -1.824 50.345 52.037 0.219 0.000 0.685 41 A CB 2.059 21.158 19.000 0.164 0.000 1.285 41 A HN 0.318 nan 8.150 nan 0.000 0.405 42 P HA 0.169 nan 4.420 nan 0.000 0.278 42 P C -0.731 176.634 177.300 0.109 0.000 1.238 42 P CA -0.261 62.899 63.100 0.099 0.000 0.794 42 P CB 0.584 32.311 31.700 0.045 0.000 0.955 43 N N 1.671 120.427 118.700 0.092 0.000 2.968 43 N HA 0.340 5.080 4.740 -0.000 0.000 0.271 43 N C -0.486 175.067 175.510 0.072 0.000 1.174 43 N CA 0.092 53.188 53.050 0.078 0.000 1.096 43 N CB -1.090 37.440 38.487 0.073 0.000 1.403 43 N HN 0.451 nan 8.380 nan 0.000 0.522 44 K N 0.965 121.411 120.400 0.078 0.000 2.556 44 K HA 0.477 4.796 4.320 -0.000 0.000 0.274 44 K C -0.607 176.033 176.600 0.066 0.000 0.966 44 K CA -0.842 55.489 56.287 0.073 0.000 0.865 44 K CB 0.480 33.034 32.500 0.091 0.000 1.444 44 K HN 0.366 nan 8.250 nan 0.000 0.433 45 N N 2.011 120.743 118.700 0.053 0.000 2.508 45 N HA 0.130 4.870 4.740 -0.000 0.000 0.264 45 N C -0.106 175.428 175.510 0.040 0.000 1.216 45 N CA -0.186 52.888 53.050 0.040 0.000 0.943 45 N CB 0.845 39.349 38.487 0.029 0.000 1.113 45 N HN 0.650 nan 8.380 nan 0.000 0.447 46 Q N 1.212 121.027 119.800 0.025 0.000 2.432 46 Q HA 0.022 4.362 4.340 -0.000 0.000 0.264 46 Q C 1.084 177.088 176.000 0.007 0.000 1.035 46 Q CA -0.064 55.743 55.803 0.007 0.000 0.908 46 Q CB 0.940 29.672 28.738 -0.009 0.000 1.280 46 Q HN 0.303 nan 8.270 nan 0.000 0.455 47 K N 0.960 121.358 120.400 -0.004 0.000 2.097 47 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 47 K C 0.258 176.859 176.600 0.000 0.000 1.050 47 K CA 1.472 57.759 56.287 0.001 0.000 0.938 47 K CB 0.232 32.727 32.500 -0.007 0.000 0.718 47 K HN 0.597 nan 8.250 nan 0.000 0.442 48 Q N -0.488 119.309 119.800 -0.005 0.000 2.451 48 Q HA 0.423 4.763 4.340 -0.000 0.000 0.281 48 Q C -1.311 174.689 176.000 -0.000 0.000 1.099 48 Q CA -0.729 55.073 55.803 -0.001 0.000 0.806 48 Q CB 3.011 31.750 28.738 0.002 0.000 1.419 48 Q HN -0.226 nan 8.270 nan 0.000 0.427 49 V N 1.564 121.480 119.914 0.003 0.000 2.448 49 V HA 0.424 4.544 4.120 -0.000 0.000 0.295 49 V C -0.734 175.364 176.094 0.006 0.000 1.025 49 V CA -0.653 61.654 62.300 0.012 0.000 0.859 49 V CB 1.815 33.646 31.823 0.013 0.000 0.988 49 V HN 0.491 nan 8.190 nan 0.000 0.431 50 V N 3.662 123.587 119.914 0.019 0.000 2.409 50 V HA 0.331 4.451 4.120 -0.000 0.000 0.291 50 V C -0.045 176.075 176.094 0.044 0.000 1.020 50 V CA -0.691 61.580 62.300 -0.049 0.000 0.848 50 V CB 1.848 33.539 31.823 -0.220 0.000 0.990 50 V HN 0.898 nan 8.190 nan 0.000 0.430 51 D N 3.136 123.542 120.400 0.010 0.000 2.363 51 D HA 0.006 4.646 4.640 -0.000 0.000 0.263 51 D C 0.832 177.143 176.300 0.019 0.000 1.258 51 D CA 0.288 54.315 54.000 0.045 0.000 0.907 51 D CB 0.679 41.484 40.800 0.008 0.000 1.107 51 D HN 0.592 nan 8.370 nan 0.000 0.495 52 H N 2.425 121.464 119.070 -0.053 0.000 2.547 52 H HA -0.011 4.545 4.556 -0.000 0.000 0.272 52 H C 1.508 176.821 175.328 -0.024 0.000 0.989 52 H CA 0.838 56.854 56.048 -0.054 0.000 1.214 52 H CB 0.472 30.208 29.762 -0.044 0.000 1.389 52 H HN 0.301 nan 8.280 nan 0.000 0.577 53 K N 1.086 121.530 120.400 0.074 0.000 2.078 53 K HA 0.012 4.332 4.320 -0.000 0.000 0.203 53 K C 2.321 178.924 176.600 0.006 0.000 1.043 53 K CA 1.672 57.981 56.287 0.036 0.000 0.960 53 K CB -0.141 32.376 32.500 0.028 0.000 0.761 53 K HN 0.107 nan 8.250 nan 0.000 0.448 54 K N 1.599 121.996 120.400 -0.005 0.000 2.288 54 K HA 0.063 4.383 4.320 -0.000 0.000 0.201 54 K C 0.307 176.882 176.600 -0.042 0.000 1.048 54 K CA 1.360 57.635 56.287 -0.020 0.000 0.956 54 K CB -0.836 31.653 32.500 -0.018 0.000 0.746 54 K HN 0.448 nan 8.250 nan 0.000 0.461 55 K N 0.484 120.844 120.400 -0.067 0.000 3.161 55 K HA -0.157 4.162 4.320 -0.000 0.000 0.270 55 K C -1.252 175.280 176.600 -0.114 0.000 1.115 55 K CA 1.076 57.291 56.287 -0.121 0.000 0.789 55 K CB -2.093 30.345 32.500 -0.103 0.000 1.256 55 K HN 0.793 nan 8.250 nan 0.000 0.492 56 E N 0.435 120.579 120.200 -0.093 0.000 2.293 56 E HA 0.278 4.628 4.350 -0.000 0.000 0.270 56 E C -0.289 176.271 176.600 -0.066 0.000 0.879 56 E CA -0.823 55.534 56.400 -0.073 0.000 0.756 56 E CB 1.627 31.299 29.700 -0.046 0.000 1.208 56 E HN 0.258 nan 8.360 nan 0.000 0.428 57 S N 0.574 116.241 115.700 -0.056 0.000 2.563 57 S HA 0.310 4.780 4.470 -0.000 0.000 0.284 57 S C 0.367 174.954 174.600 -0.023 0.000 1.331 57 S CA -0.714 57.464 58.200 -0.037 0.000 1.047 57 S CB 0.423 63.609 63.200 -0.023 0.000 0.859 57 S HN 0.464 nan 8.310 nan 0.000 0.514 58 V N -1.494 118.411 119.914 -0.014 0.000 3.141 58 V HA 0.901 5.021 4.120 -0.000 0.000 0.312 58 V C 0.400 176.492 176.094 -0.003 0.000 1.157 58 V CA -0.711 61.584 62.300 -0.007 0.000 1.041 58 V CB 1.383 33.204 31.823 -0.004 0.000 1.071 58 V HN 1.112 nan 8.190 nan 0.000 0.441 59 G N 0.801 109.600 108.800 -0.002 0.000 3.343 59 G HA2 0.582 4.542 3.960 -0.000 0.000 0.279 59 G HA3 0.582 4.542 3.960 -0.000 0.000 0.279 59 G C -0.240 174.660 174.900 0.001 0.000 0.919 59 G CA -0.156 44.944 45.100 -0.001 0.000 1.812 59 G HN 0.786 nan 8.290 nan 0.000 0.584 60 E N -0.359 119.842 120.200 0.002 0.000 2.392 60 E HA 0.562 4.912 4.350 -0.000 0.000 0.269 60 E C -1.166 175.437 176.600 0.005 0.000 0.924 60 E CA -0.894 55.508 56.400 0.003 0.000 0.784 60 E CB 3.006 32.709 29.700 0.004 0.000 1.292 60 E HN 0.061 nan 8.360 nan 0.000 0.447 61 V N 1.848 121.765 119.914 0.005 0.000 2.487 61 V HA 0.510 4.629 4.120 -0.000 0.000 0.298 61 V C -0.405 175.694 176.094 0.007 0.000 1.028 61 V CA -0.708 61.596 62.300 0.007 0.000 0.860 61 V CB 1.411 33.239 31.823 0.008 0.000 0.991 61 V HN 0.543 nan 8.190 nan 0.000 0.427 62 R N 2.767 123.272 120.500 0.008 0.000 2.750 62 R HA 0.447 4.787 4.340 -0.000 0.000 0.281 62 R C -0.665 175.642 176.300 0.013 0.000 0.972 62 R CA -0.784 55.321 56.100 0.008 0.000 0.912 62 R CB 2.126 32.428 30.300 0.004 0.000 1.187 62 R HN 0.723 nan 8.270 nan 0.000 0.464 63 N N 2.787 121.496 118.700 0.014 0.000 2.455 63 N HA 0.109 4.849 4.740 -0.000 0.000 0.280 63 N C 0.935 176.461 175.510 0.026 0.000 1.055 63 N CA -0.047 53.017 53.050 0.024 0.000 0.961 63 N CB 1.092 39.593 38.487 0.023 0.000 1.121 63 N HN 0.576 nan 8.380 nan 0.000 0.476 64 I N 2.635 123.231 120.570 0.043 0.000 2.163 64 I HA -0.299 3.870 4.170 -0.000 0.000 0.243 64 I C 2.097 178.246 176.117 0.053 0.000 1.085 64 I CA 1.027 62.359 61.300 0.054 0.000 1.347 64 I CB -0.061 38.002 38.000 0.106 0.000 1.044 64 I HN 0.533 nan 8.210 nan 0.000 0.408 65 L N 0.064 121.320 121.223 0.056 0.000 2.109 65 L HA -0.075 4.264 4.340 -0.000 0.000 0.207 65 L C 2.290 179.165 176.870 0.009 0.000 1.086 65 L CA 1.629 56.495 54.840 0.043 0.000 0.760 65 L CB -0.388 41.702 42.059 0.052 0.000 0.910 65 L HN -0.033 nan 8.230 nan 0.000 0.437 66 V N -0.017 119.902 119.914 0.008 0.000 2.358 66 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 66 V C 2.602 178.689 176.094 -0.012 0.000 1.047 66 V CA 1.698 63.993 62.300 -0.007 0.000 1.035 66 V CB -0.621 31.201 31.823 -0.002 0.000 0.658 66 V HN 0.448 nan 8.190 nan 0.000 0.452 67 E N 0.091 120.288 120.200 -0.006 0.000 2.107 67 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 67 E C 2.415 179.006 176.600 -0.015 0.000 0.982 67 E CA 1.264 57.656 56.400 -0.014 0.000 0.809 67 E CB -0.446 29.245 29.700 -0.016 0.000 0.756 67 E HN 0.530 nan 8.360 nan 0.000 0.459 68 S N 1.235 116.933 115.700 -0.003 0.000 2.419 68 S HA -0.124 4.346 4.470 -0.000 0.000 0.235 68 S C 2.008 176.598 174.600 -0.017 0.000 1.019 68 S CA 0.930 59.131 58.200 0.001 0.000 0.982 68 S CB -0.149 63.068 63.200 0.029 0.000 0.789 68 S HN 0.396 nan 8.310 nan 0.000 0.490 69 A N 1.550 124.350 122.820 -0.033 0.000 2.121 69 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 69 A C 2.102 179.664 177.584 -0.038 0.000 1.154 69 A CA 0.879 52.883 52.037 -0.055 0.000 0.679 69 A CB -0.314 18.644 19.000 -0.069 0.000 0.795 69 A HN 0.414 nan 8.150 nan 0.000 0.458 70 R N -0.489 119.995 120.500 -0.027 0.000 2.066 70 R HA -0.009 4.330 4.340 -0.000 0.000 0.232 70 R C 1.869 178.161 176.300 -0.014 0.000 1.131 70 R CA 1.641 57.727 56.100 -0.023 0.000 0.955 70 R CB -0.435 29.849 30.300 -0.027 0.000 0.851 70 R HN 0.540 nan 8.270 nan 0.000 0.432 71 I N 0.467 121.032 120.570 -0.009 0.000 2.286 71 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 71 I C 2.075 178.206 176.117 0.023 0.000 1.115 71 I CA 1.191 62.494 61.300 0.005 0.000 1.392 71 I CB -0.171 37.833 38.000 0.007 0.000 1.065 71 I HN 0.194 nan 8.210 nan 0.000 0.418 72 A N -0.022 122.806 122.820 0.015 0.000 2.278 72 A HA 0.099 4.419 4.320 -0.000 0.000 0.212 72 A C 1.160 178.751 177.584 0.010 0.000 1.213 72 A CA -0.173 51.882 52.037 0.030 0.000 0.840 72 A CB -0.341 18.654 19.000 -0.009 0.000 0.866 72 A HN 0.395 nan 8.150 nan 0.000 0.489 73 R N -2.051 118.449 120.500 0.000 0.000 3.516 73 R HA -0.265 4.075 4.340 -0.000 0.000 0.271 73 R C 1.164 177.444 176.300 -0.033 0.000 1.098 73 R CA 0.544 56.639 56.100 -0.009 0.000 0.732 73 R CB -2.179 28.126 30.300 0.008 0.000 1.152 73 R HN 1.526 nan 8.270 nan 0.000 0.455 74 G N -1.747 107.016 108.800 -0.061 0.000 2.284 74 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.230 74 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.230 74 G C 0.164 174.954 174.900 -0.183 0.000 1.021 74 G CA 0.140 45.182 45.100 -0.097 0.000 0.619 74 G HN 0.362 nan 8.290 nan 0.000 0.510 75 S N 0.748 116.347 115.700 -0.168 0.000 4.087 75 S HA 0.576 5.045 4.470 -0.000 0.000 0.213 75 S C -0.162 174.194 174.600 -0.407 0.000 1.415 75 S CA 0.419 58.457 58.200 -0.271 0.000 0.893 75 S CB 1.233 64.399 63.200 -0.058 0.000 1.529 75 S HN 1.177 nan 8.310 nan 0.000 0.457 76 V N 3.165 122.684 119.914 -0.660 0.000 2.789 76 V HA 0.691 4.811 4.120 -0.000 0.000 0.311 76 V C -1.940 173.672 176.094 -0.803 0.000 1.073 76 V CA -0.759 61.223 62.300 -0.530 0.000 0.921 76 V CB 1.815 33.512 31.823 -0.209 0.000 1.009 76 V HN 0.596 nan 8.190 nan 0.000 0.426 77 Y N 2.561 122.775 120.300 -0.144 0.000 2.536 77 Y HA 0.465 5.015 4.550 -0.000 0.000 0.347 77 Y C 0.168 176.168 175.900 0.166 0.000 1.000 77 Y CA -0.932 57.158 58.100 -0.016 0.000 1.051 77 Y CB 1.210 39.624 38.460 -0.075 0.000 1.259 77 Y HN 0.657 nan 8.280 nan 0.000 0.468 78 D N 2.082 122.678 120.400 0.327 0.000 2.487 78 D HA -0.077 4.563 4.640 -0.000 0.000 0.243 78 D C 0.986 177.515 176.300 0.382 0.000 1.154 78 D CA 0.655 54.819 54.000 0.274 0.000 0.876 78 D CB 0.867 41.783 40.800 0.193 0.000 1.161 78 D HN 0.783 nan 8.370 nan 0.000 0.478 79 I N 3.541 124.296 120.570 0.308 0.000 2.567 79 I HA -0.288 3.882 4.170 -0.000 0.000 0.257 79 I C 2.205 178.366 176.117 0.075 0.000 1.184 79 I CA 1.777 63.202 61.300 0.208 0.000 1.451 79 I CB 0.066 38.138 38.000 0.119 0.000 1.089 79 I HN 0.588 nan 8.210 nan 0.000 0.441 80 E N 0.155 120.413 120.200 0.097 0.000 2.265 80 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 80 E C 1.994 178.629 176.600 0.058 0.000 0.996 80 E CA 1.351 57.785 56.400 0.056 0.000 0.832 80 E CB -1.155 28.582 29.700 0.061 0.000 0.756 80 E HN 0.768 nan 8.360 nan 0.000 0.491 81 Q N -0.442 119.431 119.800 0.120 0.000 2.403 81 Q HA 0.500 4.839 4.340 -0.000 0.000 0.203 81 Q C 1.329 177.386 176.000 0.095 0.000 0.932 81 Q CA 0.392 56.273 55.803 0.130 0.000 0.945 81 Q CB -0.675 28.185 28.738 0.204 0.000 1.045 81 Q HN 0.790 nan 8.270 nan 0.000 0.511 82 I N 2.000 122.528 120.570 -0.070 0.000 2.668 82 I HA 0.288 4.458 4.170 -0.000 0.000 0.285 82 I C 0.639 176.716 176.117 -0.066 0.000 1.168 82 I CA -0.005 61.119 61.300 -0.293 0.000 1.424 82 I CB 0.815 38.402 38.000 -0.687 0.000 1.377 82 I HN 0.425 nan 8.210 nan 0.000 0.560 83 R N 6.548 127.083 120.500 0.058 0.000 2.369 83 R HA 0.352 4.692 4.340 -0.000 0.000 0.310 83 R C 0.388 176.716 176.300 0.046 0.000 1.141 83 R CA -0.241 55.869 56.100 0.016 0.000 1.116 83 R CB -0.030 30.262 30.300 -0.015 0.000 1.135 83 R HN 0.733 nan 8.270 nan 0.000 0.529 84 V N 1.804 121.676 119.914 -0.071 0.000 2.568 84 V HA -0.275 3.845 4.120 -0.000 0.000 0.253 84 V C 2.660 178.641 176.094 -0.189 0.000 1.072 84 V CA 2.252 64.403 62.300 -0.250 0.000 1.084 84 V CB -0.110 31.363 31.823 -0.583 0.000 0.676 84 V HN 0.952 nan 8.190 nan 0.000 0.469 85 E N 0.662 120.776 120.200 -0.145 0.000 2.338 85 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 85 E C 1.512 178.031 176.600 -0.135 0.000 1.007 85 E CA 1.138 57.463 56.400 -0.126 0.000 0.849 85 E CB -0.310 29.328 29.700 -0.104 0.000 0.774 85 E HN 0.723 nan 8.360 nan 0.000 0.506 86 E N -0.292 119.778 120.200 -0.217 0.000 2.502 86 E HA 0.108 4.458 4.350 -0.000 0.000 0.194 86 E C -0.565 175.692 176.600 -0.573 0.000 1.062 86 E CA 0.033 56.186 56.400 -0.411 0.000 0.867 86 E CB 0.053 29.410 29.700 -0.571 0.000 0.888 86 E HN 0.145 nan 8.360 nan 0.000 0.510 87 F N -0.491 119.489 119.950 0.050 0.000 2.546 87 F HA 0.222 4.749 4.527 -0.000 0.000 0.320 87 F C 0.581 176.472 175.800 0.153 0.000 1.076 87 F CA -1.043 57.053 58.000 0.160 0.000 0.928 87 F CB 1.731 40.941 39.000 0.350 0.000 1.189 87 F HN -0.238 nan 8.300 nan 0.000 0.465 88 D N 1.110 121.726 120.400 0.360 0.000 2.346 88 D HA 0.131 4.771 4.640 -0.000 0.000 0.206 88 D C 0.070 176.539 176.300 0.283 0.000 1.001 88 D CA 0.767 54.916 54.000 0.248 0.000 0.871 88 D CB 0.342 41.239 40.800 0.161 0.000 0.943 88 D HN 0.454 nan 8.370 nan 0.000 0.518 89 M N -1.205 118.607 119.600 0.352 0.000 2.895 89 M HA 0.486 4.966 4.480 -0.000 0.000 0.271 89 M C -2.277 173.974 176.300 -0.082 0.000 1.174 89 M CA -1.226 54.169 55.300 0.159 0.000 0.816 89 M CB 2.225 34.829 32.600 0.006 0.000 1.647 89 M HN -0.162 nan 8.290 nan 0.000 0.506 90 L N 1.549 122.524 121.223 -0.414 0.000 2.431 90 L HA 0.911 5.251 4.340 -0.000 0.000 0.266 90 L C -1.990 174.681 176.870 -0.333 0.000 0.978 90 L CA -0.434 54.006 54.840 -0.667 0.000 0.822 90 L CB 2.506 43.714 42.059 -1.418 0.000 1.310 90 L HN 0.691 nan 8.230 nan 0.000 0.409 91 V N 5.635 125.412 119.914 -0.227 0.000 2.656 91 V HA 0.561 4.681 4.120 -0.000 0.000 0.307 91 V C -0.345 175.710 176.094 -0.065 0.000 1.051 91 V CA -0.410 61.814 62.300 -0.127 0.000 0.893 91 V CB 1.888 33.645 31.823 -0.110 0.000 0.999 91 V HN 0.645 nan 8.190 nan 0.000 0.426 92 I N 5.414 125.979 120.570 -0.009 0.000 2.437 92 I HA 0.374 4.544 4.170 -0.000 0.000 0.279 92 I C -2.576 173.570 176.117 0.049 0.000 1.028 92 I CA -1.812 59.527 61.300 0.065 0.000 1.142 92 I CB 2.002 40.090 38.000 0.147 0.000 1.266 92 I HN 0.391 nan 8.210 nan 0.000 0.461 93 P HA 0.075 nan 4.420 nan 0.000 0.271 93 P C 0.445 177.763 177.300 0.030 0.000 1.233 93 P CA 0.026 63.142 63.100 0.027 0.000 0.789 93 P CB 0.741 32.452 31.700 0.018 0.000 0.951 94 G N -0.515 108.306 108.800 0.035 0.000 2.582 94 G HA2 0.583 4.543 3.960 -0.000 0.000 0.232 94 G HA3 0.583 4.543 3.960 -0.000 0.000 0.232 94 G C -0.162 174.741 174.900 0.006 0.000 1.458 94 G CA -0.383 44.730 45.100 0.021 0.000 1.062 94 G HN 0.821 nan 8.290 nan 0.000 0.566 95 G N -3.166 105.646 108.800 0.020 0.000 2.841 95 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.684 95 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.684 95 G C -0.031 174.847 174.900 -0.036 0.000 1.273 95 G CA 0.281 45.392 45.100 0.018 0.000 0.811 95 G HN 0.878 nan 8.290 nan 0.000 0.631 96 Y N 1.968 122.182 120.300 -0.144 0.000 2.333 96 Y HA 0.027 4.577 4.550 -0.000 0.000 0.290 96 Y C 2.581 178.322 175.900 -0.265 0.000 1.144 96 Y CA 3.074 61.039 58.100 -0.224 0.000 1.228 96 Y CB -0.154 38.185 38.460 -0.201 0.000 0.985 96 Y HN 0.800 nan 8.280 nan 0.000 0.542 97 G N -0.991 107.669 108.800 -0.234 0.000 2.432 97 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 97 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 97 G C 1.743 176.252 174.900 -0.651 0.000 1.135 97 G CA 1.231 46.105 45.100 -0.376 0.000 0.767 97 G HN 0.338 nan 8.290 nan 0.000 0.550 98 V N 1.363 120.901 119.914 -0.627 0.000 2.295 98 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 98 V C 3.266 178.970 176.094 -0.649 0.000 1.049 98 V CA 2.109 63.913 62.300 -0.827 0.000 1.024 98 V CB -0.822 30.761 31.823 -0.401 0.000 0.648 98 V HN 0.469 nan 8.190 nan 0.000 0.447 99 A N 0.057 122.562 122.820 -0.525 0.000 1.897 99 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 99 A C 2.421 179.772 177.584 -0.387 0.000 1.181 99 A CA 2.136 53.911 52.037 -0.437 0.000 0.620 99 A CB -0.586 17.906 19.000 -0.847 0.000 0.821 99 A HN 0.515 nan 8.150 nan 0.000 0.443 100 K N -0.049 120.000 120.400 -0.585 0.000 2.167 100 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 100 K C 1.594 178.072 176.600 -0.204 0.000 1.052 100 K CA 1.511 57.564 56.287 -0.390 0.000 0.956 100 K CB -0.764 31.459 32.500 -0.462 0.000 0.735 100 K HN 0.550 nan 8.250 nan 0.000 0.451 101 N N -0.575 117.953 118.700 -0.287 0.000 2.415 101 N HA 0.084 4.824 4.740 -0.000 0.000 0.176 101 N C 0.533 176.123 175.510 0.133 0.000 1.042 101 N CA 0.669 53.638 53.050 -0.135 0.000 0.902 101 N CB 0.228 38.566 38.487 -0.249 0.000 0.986 101 N HN 0.377 nan 8.380 nan 0.000 0.447 102 F N 0.007 119.861 119.950 -0.159 0.000 2.678 102 F HA 0.353 4.880 4.527 -0.000 0.000 0.305 102 F C 0.887 176.647 175.800 -0.067 0.000 1.090 102 F CA -0.822 57.065 58.000 -0.189 0.000 1.272 102 F CB -0.372 38.300 39.000 -0.546 0.000 1.060 102 F HN -0.197 nan 8.300 nan 0.000 0.576 103 S N 0.021 115.831 115.700 0.183 0.000 2.578 103 S HA 0.268 4.738 4.470 -0.000 0.000 0.272 103 S C -0.300 174.433 174.600 0.223 0.000 1.145 103 S CA -0.726 57.589 58.200 0.192 0.000 0.835 103 S CB 1.085 64.385 63.200 0.167 0.000 1.104 103 S HN 0.091 nan 8.310 nan 0.000 0.458 104 N N 1.533 120.390 118.700 0.262 0.000 2.276 104 N HA 0.164 4.904 4.740 -0.000 0.000 0.212 104 N C 0.944 176.526 175.510 0.120 0.000 1.127 104 N CA -0.204 52.953 53.050 0.179 0.000 0.834 104 N CB -0.556 38.033 38.487 0.170 0.000 1.014 104 N HN 0.655 nan 8.380 nan 0.000 0.491 105 L N -1.100 120.203 121.223 0.132 0.000 2.217 105 L HA 0.127 4.467 4.340 -0.000 0.000 0.211 105 L C 0.616 177.326 176.870 -0.267 0.000 1.107 105 L CA 1.000 55.806 54.840 -0.056 0.000 0.783 105 L CB -0.293 41.719 42.059 -0.078 0.000 0.919 105 L HN 0.043 nan 8.230 nan 0.000 0.442 106 F N -1.496 118.454 119.950 -0.000 0.000 2.668 106 F HA 0.186 4.713 4.527 -0.000 0.000 0.301 106 F C 0.198 176.021 175.800 0.038 0.000 1.106 106 F CA -0.931 57.083 58.000 0.024 0.000 1.289 106 F CB 0.119 39.127 39.000 0.014 0.000 1.006 106 F HN -0.095 nan 8.300 nan 0.000 0.535 107 D N 0.921 121.403 120.400 0.136 0.000 2.304 107 D HA 0.265 4.905 4.640 -0.000 0.000 0.247 107 D C 1.491 177.828 176.300 0.062 0.000 1.089 107 D CA 0.463 54.520 54.000 0.095 0.000 0.910 107 D CB 0.954 41.795 40.800 0.067 0.000 1.199 107 D HN 0.320 nan 8.370 nan 0.000 0.426 108 E N 1.723 121.957 120.200 0.058 0.000 2.055 108 E HA -0.160 4.190 4.350 -0.000 0.000 0.209 108 E C 0.965 177.577 176.600 0.021 0.000 1.036 108 E CA 2.260 58.682 56.400 0.037 0.000 0.849 108 E CB -1.408 28.311 29.700 0.031 0.000 0.767 108 E HN 0.759 nan 8.360 nan 0.000 0.461 113 D N 0.967 121.403 120.400 0.060 0.000 2.648 113 D HA 0.124 4.763 4.640 -0.000 0.000 0.229 113 D C -0.438 175.960 176.300 0.163 0.000 1.119 113 D CA 1.618 55.667 54.000 0.082 0.000 0.850 113 D CB 0.038 40.859 40.800 0.035 0.000 1.169 113 D HN 0.763 nan 8.370 nan 0.000 0.489 114 Y N 3.108 123.424 120.300 0.025 0.000 2.480 114 Y HA 0.436 4.985 4.550 -0.000 0.000 0.329 114 Y C -1.624 174.318 175.900 0.071 0.000 1.127 114 Y CA -0.896 57.229 58.100 0.041 0.000 1.037 114 Y CB 0.927 39.409 38.460 0.037 0.000 1.320 114 Y HN 0.300 nan 8.280 nan 0.000 0.446 115 I N 6.598 126.740 120.570 -0.714 0.000 2.498 115 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 115 I C -0.952 174.681 176.117 -0.806 0.000 1.032 115 I CA -1.217 59.771 61.300 -0.519 0.000 1.073 115 I CB 1.929 39.860 38.000 -0.115 0.000 1.251 115 I HN 0.638 nan 8.210 nan 0.000 0.426 116 L N 9.869 130.816 121.223 -0.461 0.000 2.660 116 L HA 0.094 4.433 4.340 -0.000 0.000 0.272 116 L C -1.748 175.056 176.870 -0.110 0.000 1.194 116 L CA -0.255 54.466 54.840 -0.198 0.000 0.945 116 L CB 0.221 42.285 42.059 0.009 0.000 1.212 116 L HN 0.383 nan 8.230 nan 0.000 0.490 117 P HA -0.150 nan 4.420 nan 0.000 0.216 117 P C 1.269 178.545 177.300 -0.039 0.000 1.150 117 P CA 1.981 65.051 63.100 -0.051 0.000 0.837 117 P CB 0.090 31.793 31.700 0.005 0.000 0.786 118 E N -1.102 119.087 120.200 -0.018 0.000 2.204 118 E HA -0.187 4.162 4.350 -0.000 0.000 0.194 118 E C 1.686 178.260 176.600 -0.042 0.000 0.989 118 E CA 0.954 57.339 56.400 -0.024 0.000 0.824 118 E CB -1.606 28.092 29.700 -0.004 0.000 0.756 118 E HN 0.295 nan 8.360 nan 0.000 0.477 119 F N 0.763 120.570 119.950 -0.238 0.000 2.147 119 F HA 0.146 4.673 4.527 -0.000 0.000 0.291 119 F C 2.308 178.005 175.800 -0.172 0.000 1.093 119 F CA 1.822 59.640 58.000 -0.303 0.000 1.263 119 F CB -0.033 38.625 39.000 -0.571 0.000 1.036 119 F HN 0.094 nan 8.300 nan 0.000 0.481 120 K N 0.371 120.635 120.400 -0.228 0.000 2.059 120 K HA -0.260 4.059 4.320 -0.000 0.000 0.212 120 K C 1.808 178.267 176.600 -0.236 0.000 1.050 120 K CA 2.090 58.215 56.287 -0.269 0.000 0.927 120 K CB -0.330 32.091 32.500 -0.131 0.000 0.714 120 K HN 0.270 nan 8.250 nan 0.000 0.447 121 N N 0.400 119.007 118.700 -0.155 0.000 2.188 121 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 121 N C 1.628 177.074 175.510 -0.106 0.000 1.018 121 N CA 1.286 54.273 53.050 -0.106 0.000 0.858 121 N CB -0.405 38.042 38.487 -0.068 0.000 0.989 121 N HN 0.314 nan 8.380 nan 0.000 0.426 122 A N 0.689 123.428 122.820 -0.135 0.000 1.877 122 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 122 A C 2.470 180.061 177.584 0.013 0.000 1.186 122 A CA 1.342 53.334 52.037 -0.075 0.000 0.620 122 A CB -0.764 18.178 19.000 -0.096 0.000 0.822 122 A HN 0.099 nan 8.150 nan 0.000 0.443 123 V N 0.209 120.016 119.914 -0.180 0.000 2.358 123 V HA -0.210 3.909 4.120 -0.000 0.000 0.246 123 V C 2.668 178.780 176.094 0.029 0.000 1.047 123 V CA 1.857 64.082 62.300 -0.124 0.000 1.035 123 V CB -0.828 30.750 31.823 -0.408 0.000 0.658 123 V HN 0.440 nan 8.190 nan 0.000 0.452 124 R N 0.075 120.554 120.500 -0.035 0.000 2.105 124 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 124 R C 2.199 178.553 176.300 0.091 0.000 1.135 124 R CA 1.369 57.495 56.100 0.043 0.000 0.967 124 R CB -0.469 29.824 30.300 -0.012 0.000 0.861 124 R HN 0.636 nan 8.270 nan 0.000 0.442 125 E N -0.504 119.714 120.200 0.031 0.000 2.051 125 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 125 E C 1.909 178.477 176.600 -0.054 0.000 0.991 125 E CA 1.083 57.457 56.400 -0.043 0.000 0.799 125 E CB -0.166 29.455 29.700 -0.131 0.000 0.748 125 E HN 0.199 nan 8.360 nan 0.000 0.449 126 F N -0.053 119.894 119.950 -0.005 0.000 2.069 126 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 126 F C 2.404 178.225 175.800 0.034 0.000 1.113 126 F CA 1.648 59.657 58.000 0.015 0.000 1.214 126 F CB -0.685 38.318 39.000 0.005 0.000 0.978 126 F HN 0.124 nan 8.300 nan 0.000 0.474 127 Y N 1.088 121.478 120.300 0.150 0.000 2.128 127 Y HA -0.277 4.273 4.550 -0.000 0.000 0.284 127 Y C 2.044 177.970 175.900 0.043 0.000 1.154 127 Y CA 2.153 60.298 58.100 0.077 0.000 1.149 127 Y CB -1.006 37.475 38.460 0.035 0.000 0.976 127 Y HN 0.095 nan 8.280 nan 0.000 0.505 128 N N -0.473 118.228 118.700 0.002 0.000 2.396 128 N HA -0.063 4.677 4.740 -0.000 0.000 0.180 128 N C 1.396 176.836 175.510 -0.116 0.000 1.028 128 N CA 0.540 53.547 53.050 -0.072 0.000 0.893 128 N CB -0.192 38.308 38.487 0.021 0.000 0.967 128 N HN 0.385 nan 8.380 nan 0.000 0.440 129 A N 0.700 123.464 122.820 -0.094 0.000 2.278 129 A HA 0.305 4.624 4.320 -0.000 0.000 0.212 129 A C 1.068 178.612 177.584 -0.066 0.000 1.213 129 A CA 0.668 52.654 52.037 -0.085 0.000 0.840 129 A CB -0.600 18.338 19.000 -0.104 0.000 0.866 129 A HN 0.260 nan 8.150 nan 0.000 0.489 130 K N 0.143 120.473 120.400 -0.118 0.000 3.071 130 K HA -0.214 4.106 4.320 -0.000 0.000 0.265 130 K C -0.231 176.400 176.600 0.052 0.000 1.060 130 K CA 2.035 58.278 56.287 -0.073 0.000 0.767 130 K CB -2.889 29.583 32.500 -0.046 0.000 1.241 130 K HN 0.772 nan 8.250 nan 0.000 0.486 131 K N 0.161 120.619 120.400 0.097 0.000 2.244 131 K HA 0.463 4.783 4.320 -0.000 0.000 0.260 131 K C -2.678 174.042 176.600 0.200 0.000 0.951 131 K CA -2.371 54.035 56.287 0.197 0.000 0.826 131 K CB 2.009 34.686 32.500 0.296 0.000 1.108 131 K HN 0.047 nan 8.250 nan 0.000 0.433 132 P HA -0.005 nan 4.420 nan 0.000 0.262 132 P C -0.841 176.478 177.300 0.032 0.000 1.182 132 P CA 0.449 63.590 63.100 0.070 0.000 0.761 132 P CB 0.381 31.965 31.700 -0.192 0.000 0.795 133 I N 2.778 123.409 120.570 0.101 0.000 2.389 133 I HA 0.480 4.650 4.170 -0.000 0.000 0.288 133 I C 0.788 176.949 176.117 0.074 0.000 0.999 133 I CA -0.273 61.034 61.300 0.011 0.000 1.129 133 I CB 1.999 40.021 38.000 0.036 0.000 1.288 133 I HN 0.318 nan 8.210 nan 0.000 0.444 134 G N 4.381 113.171 108.800 -0.017 0.000 2.420 134 G HA2 0.835 4.795 3.960 -0.000 0.000 0.331 134 G HA3 0.835 4.795 3.960 -0.000 0.000 0.331 134 G C -1.322 173.586 174.900 0.015 0.000 1.168 134 G CA -0.573 44.544 45.100 0.027 0.000 0.936 134 G HN 0.758 nan 8.290 nan 0.000 0.479 135 A N 0.933 123.780 122.820 0.045 0.000 2.488 135 A HA 0.738 5.058 4.320 -0.000 0.000 0.298 135 A C -1.078 176.533 177.584 0.045 0.000 1.044 135 A CA -0.468 51.598 52.037 0.049 0.000 0.693 135 A CB 1.864 20.904 19.000 0.067 0.000 1.272 135 A HN 1.111 nan 8.150 nan 0.000 0.402 136 V N 1.391 121.330 119.914 0.042 0.000 2.628 136 V HA 0.566 4.686 4.120 -0.000 0.000 0.306 136 V C 1.131 177.255 176.094 0.049 0.000 1.045 136 V CA 0.270 62.592 62.300 0.038 0.000 0.905 136 V CB 0.631 32.472 31.823 0.029 0.000 0.997 136 V HN 1.969 nan 8.190 nan 0.000 0.436 137 C N 3.651 122.982 119.300 0.052 0.000 1.690 137 C HA -0.286 4.174 4.460 -0.000 0.000 0.095 137 C C 1.909 176.938 174.990 0.065 0.000 0.715 137 C CA 1.683 60.740 59.018 0.065 0.000 0.789 137 C CB -1.670 26.120 27.740 0.083 0.000 3.214 137 C HN 0.991 nan 8.230 nan 0.000 1.074 138 I N 1.878 122.475 120.570 0.046 0.000 3.059 138 I HA 0.096 4.266 4.170 -0.000 0.000 0.270 138 I C 2.209 178.354 176.117 0.047 0.000 1.238 138 I CA 2.238 63.554 61.300 0.027 0.000 1.478 138 I CB -0.407 37.550 38.000 -0.071 0.000 1.097 138 I HN 0.555 nan 8.210 nan 0.000 0.455 139 S N 1.717 117.447 115.700 0.049 0.000 2.383 139 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 139 S C -0.464 174.206 174.600 0.117 0.000 1.030 139 S CA 1.676 59.927 58.200 0.085 0.000 1.002 139 S CB -1.309 61.943 63.200 0.088 0.000 0.829 139 S HN 0.392 nan 8.310 nan 0.000 0.467 140 P HA -0.057 nan 4.420 nan 0.000 0.217 140 P C 1.305 178.671 177.300 0.110 0.000 1.148 140 P CA 1.386 64.542 63.100 0.093 0.000 0.828 140 P CB -0.106 31.644 31.700 0.082 0.000 0.783 141 A N -0.738 122.167 122.820 0.142 0.000 1.930 141 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 141 A C 2.273 179.967 177.584 0.183 0.000 1.175 141 A CA 1.623 53.765 52.037 0.175 0.000 0.627 141 A CB -1.576 17.585 19.000 0.270 0.000 0.815 141 A HN 0.050 nan 8.150 nan 0.000 0.443 142 V N -0.432 119.607 119.914 0.208 0.000 2.379 142 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 142 V C 2.542 178.752 176.094 0.193 0.000 1.044 142 V CA 1.763 64.203 62.300 0.234 0.000 1.036 142 V CB -0.849 31.138 31.823 0.273 0.000 0.664 142 V HN 0.344 nan 8.190 nan 0.000 0.453 143 V N -0.044 119.965 119.914 0.158 0.000 2.287 143 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 143 V C 2.484 178.584 176.094 0.010 0.000 1.053 143 V CA 2.095 64.436 62.300 0.067 0.000 1.027 143 V CB -0.576 31.277 31.823 0.049 0.000 0.646 143 V HN 0.407 nan 8.190 nan 0.000 0.447 144 V N 0.190 120.120 119.914 0.027 0.000 2.332 144 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 144 V C 2.688 178.773 176.094 -0.014 0.000 1.055 144 V CA 2.219 64.516 62.300 -0.005 0.000 1.038 144 V CB -1.131 30.704 31.823 0.020 0.000 0.651 144 V HN 0.585 nan 8.190 nan 0.000 0.450 145 A N 0.651 123.483 122.820 0.021 0.000 1.902 145 A HA -0.161 4.158 4.320 -0.000 0.000 0.217 145 A C 2.135 179.713 177.584 -0.010 0.000 1.181 145 A CA 2.100 54.144 52.037 0.010 0.000 0.623 145 A CB -0.577 18.447 19.000 0.041 0.000 0.818 145 A HN 0.660 nan 8.150 nan 0.000 0.443 146 L N -2.119 119.101 121.223 -0.005 0.000 2.217 146 L HA 0.102 4.442 4.340 -0.000 0.000 0.211 146 L C 1.746 178.557 176.870 -0.098 0.000 1.107 146 L CA 1.504 56.318 54.840 -0.044 0.000 0.783 146 L CB -0.469 41.558 42.059 -0.054 0.000 0.919 146 L HN 0.234 nan 8.230 nan 0.000 0.442 147 L N -0.478 120.666 121.223 -0.131 0.000 2.529 147 L HA 0.100 4.439 4.340 -0.000 0.000 0.223 147 L C 2.500 179.274 176.870 -0.160 0.000 1.113 147 L CA 0.289 55.001 54.840 -0.214 0.000 0.861 147 L CB -0.421 41.421 42.059 -0.361 0.000 1.012 147 L HN 0.336 nan 8.230 nan 0.000 0.461 148 K N 0.981 121.321 120.400 -0.099 0.000 2.077 148 K HA -0.275 4.045 4.320 -0.000 0.000 0.213 148 K C 1.393 177.957 176.600 -0.060 0.000 1.051 148 K CA 2.257 58.502 56.287 -0.069 0.000 0.929 148 K CB 0.016 32.490 32.500 -0.044 0.000 0.715 148 K HN 0.226 nan 8.250 nan 0.000 0.451 149 D N 0.141 120.509 120.400 -0.054 0.000 2.219 149 D HA -0.120 4.520 4.640 -0.000 0.000 0.205 149 D C 1.721 178.000 176.300 -0.035 0.000 0.970 149 D CA 1.502 55.480 54.000 -0.037 0.000 0.851 149 D CB 0.031 40.814 40.800 -0.029 0.000 0.943 149 D HN 0.638 nan 8.370 nan 0.000 0.488 150 I N -4.040 116.495 120.570 -0.057 0.000 4.227 150 I HA 0.518 4.687 4.170 -0.000 0.000 0.334 150 I C 0.337 176.431 176.117 -0.038 0.000 1.341 150 I CA -0.363 60.919 61.300 -0.030 0.000 1.123 150 I CB 0.724 38.722 38.000 -0.003 0.000 1.097 150 I HN -0.179 nan 8.210 nan 0.000 0.399 151 A N 1.511 124.270 122.820 -0.101 0.000 2.605 151 A HA 0.595 4.914 4.320 -0.000 0.000 0.294 151 A C -1.292 176.238 177.584 -0.089 0.000 1.062 151 A CA -0.717 51.264 52.037 -0.092 0.000 0.682 151 A CB 1.356 20.241 19.000 -0.192 0.000 1.278 151 A HN 0.187 nan 8.150 nan 0.000 0.410 152 K N 1.568 121.938 120.400 -0.050 0.000 2.414 152 K HA 0.557 4.877 4.320 -0.000 0.000 0.251 152 K C -0.513 176.064 176.600 -0.038 0.000 1.037 152 K CA -0.434 55.829 56.287 -0.041 0.000 0.980 152 K CB 0.798 33.285 32.500 -0.021 0.000 1.280 152 K HN 1.071 nan 8.250 nan 0.000 0.451 153 V N 0.519 120.401 119.914 -0.053 0.000 2.716 153 V HA 0.511 4.631 4.120 -0.000 0.000 0.304 153 V C -0.565 175.507 176.094 -0.038 0.000 1.053 153 V CA -0.816 61.455 62.300 -0.048 0.000 0.984 153 V CB 1.352 33.133 31.823 -0.070 0.000 1.021 153 V HN 0.597 nan 8.190 nan 0.000 0.467 154 K N 2.706 123.075 120.400 -0.052 0.000 2.227 154 K HA 0.689 5.009 4.320 -0.000 0.000 0.280 154 K C -0.598 175.955 176.600 -0.080 0.000 1.041 154 K CA -0.393 55.855 56.287 -0.065 0.000 0.905 154 K CB 1.661 34.108 32.500 -0.088 0.000 1.068 154 K HN 0.942 nan 8.250 nan 0.000 0.470 155 V N -0.927 118.947 119.914 -0.066 0.000 3.181 155 V HA 0.583 4.703 4.120 -0.000 0.000 0.308 155 V C -0.628 175.393 176.094 -0.123 0.000 1.214 155 V CA -0.818 61.445 62.300 -0.061 0.000 1.053 155 V CB 1.915 33.744 31.823 0.011 0.000 1.069 155 V HN 0.670 nan 8.190 nan 0.000 0.441 156 T N 1.309 115.801 114.554 -0.103 0.000 2.888 156 T HA 0.699 5.048 4.350 -0.000 0.000 0.284 156 T C 0.143 174.919 174.700 0.126 0.000 1.017 156 T CA -0.134 61.897 62.100 -0.116 0.000 1.022 156 T CB 1.129 69.910 68.868 -0.144 0.000 1.013 156 T HN 1.252 nan 8.240 nan 0.000 0.465 157 I N 1.381 122.149 120.570 0.330 0.000 3.707 157 I HA 0.636 4.806 4.170 -0.000 0.000 0.330 157 I C 0.964 177.192 176.117 0.185 0.000 1.572 157 I CA -0.334 61.085 61.300 0.199 0.000 1.104 157 I CB -0.187 37.902 38.000 0.149 0.000 1.240 157 I HN 0.881 nan 8.210 nan 0.000 0.475 158 G N 1.831 110.769 108.800 0.230 0.000 4.257 158 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.270 158 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.270 158 G C 0.040 175.062 174.900 0.204 0.000 1.717 158 G CA 0.352 45.541 45.100 0.147 0.000 1.170 158 G HN 0.825 nan 8.290 nan 0.000 0.642 165 I N 0.570 121.149 120.570 0.015 0.000 2.353 165 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 165 I C 2.064 178.197 176.117 0.027 0.000 1.119 165 I CA 1.706 63.034 61.300 0.047 0.000 1.417 165 I CB -0.929 37.136 38.000 0.108 0.000 1.078 165 I HN 0.397 nan 8.210 nan 0.000 0.421 166 D N 1.620 122.029 120.400 0.015 0.000 2.092 166 D HA -0.214 4.426 4.640 -0.000 0.000 0.193 166 D C 2.275 178.570 176.300 -0.009 0.000 0.994 166 D CA 2.478 56.481 54.000 0.005 0.000 0.828 166 D CB 0.155 40.955 40.800 0.001 0.000 0.963 166 D HN 0.234 nan 8.370 nan 0.000 0.450 167 K N 0.114 120.502 120.400 -0.019 0.000 2.152 167 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 167 K C 2.018 178.595 176.600 -0.039 0.000 1.048 167 K CA 1.666 57.932 56.287 -0.034 0.000 0.933 167 K CB -0.741 31.728 32.500 -0.051 0.000 0.721 167 K HN 0.212 nan 8.250 nan 0.000 0.447 168 M N -1.139 118.442 119.600 -0.032 0.000 2.556 168 M HA 0.201 4.680 4.480 -0.000 0.000 0.245 168 M C 1.436 177.724 176.300 -0.019 0.000 1.128 168 M CA 0.902 56.184 55.300 -0.030 0.000 1.069 168 M CB 0.062 32.654 32.600 -0.012 0.000 1.469 168 M HN 0.673 nan 8.290 nan 0.000 0.494 169 G N 0.235 109.026 108.800 -0.015 0.000 2.135 169 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.183 169 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.183 169 G C 0.273 175.163 174.900 -0.015 0.000 1.004 169 G CA -0.156 44.934 45.100 -0.017 0.000 0.677 169 G HN 0.686 nan 8.290 nan 0.000 0.512 170 G N -1.675 107.124 108.800 -0.002 0.000 3.175 170 G HA2 0.831 4.791 3.960 -0.000 0.000 0.255 170 G HA3 0.831 4.791 3.960 -0.000 0.000 0.255 170 G C -0.981 173.929 174.900 0.016 0.000 1.352 170 G CA -0.226 44.875 45.100 0.001 0.000 1.037 170 G HN 0.998 nan 8.290 nan 0.000 0.556 171 V N -0.022 119.904 119.914 0.019 0.000 2.638 171 V HA 0.388 4.508 4.120 -0.000 0.000 0.306 171 V C -0.937 175.189 176.094 0.053 0.000 1.052 171 V CA -0.727 61.592 62.300 0.033 0.000 0.885 171 V CB 1.507 33.332 31.823 0.004 0.000 0.999 171 V HN 0.896 nan 8.190 nan 0.000 0.424 172 H N 3.313 122.377 119.070 -0.010 0.000 2.473 172 H HA 0.740 5.295 4.556 -0.000 0.000 0.327 172 H C -0.986 174.334 175.328 -0.012 0.000 1.105 172 H CA -0.305 55.739 56.048 -0.008 0.000 1.280 172 H CB 1.696 31.459 29.762 0.001 0.000 1.450 172 H HN 0.420 nan 8.280 nan 0.000 0.492 173 V N 5.137 124.648 119.914 -0.671 0.000 2.487 173 V HA 0.154 4.274 4.120 -0.000 0.000 0.298 173 V C -0.372 175.358 176.094 -0.606 0.000 1.028 173 V CA -1.056 60.981 62.300 -0.438 0.000 0.860 173 V CB 1.598 33.265 31.823 -0.260 0.000 0.991 173 V HN 0.862 nan 8.190 nan 0.000 0.427 174 D N 2.220 122.487 120.400 -0.222 0.000 2.382 174 D HA 0.366 5.005 4.640 -0.000 0.000 0.245 174 D C -0.355 175.910 176.300 -0.059 0.000 1.120 174 D CA 0.233 54.215 54.000 -0.030 0.000 0.890 174 D CB 1.465 42.310 40.800 0.074 0.000 1.201 174 D HN 0.634 nan 8.370 nan 0.000 0.433 175 C N 3.582 122.872 119.300 -0.016 0.000 2.891 175 C HA 0.442 4.902 4.460 -0.000 0.000 0.342 175 C C -2.522 172.466 174.990 -0.004 0.000 1.126 175 C CA -1.424 57.578 59.018 -0.026 0.000 1.322 175 C CB 1.760 29.469 27.740 -0.051 0.000 1.763 175 C HN 0.496 nan 8.230 nan 0.000 0.491 176 P HA 0.221 nan 4.420 nan 0.000 0.274 176 P C 0.658 177.940 177.300 -0.030 0.000 1.231 176 P CA 0.259 63.351 63.100 -0.014 0.000 0.790 176 P CB 0.622 32.313 31.700 -0.016 0.000 0.951 177 T N 1.429 115.962 114.554 -0.036 0.000 2.737 177 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 177 T C 1.523 176.173 174.700 -0.083 0.000 1.040 177 T CA 1.752 63.814 62.100 -0.063 0.000 1.142 177 T CB -0.727 68.096 68.868 -0.075 0.000 0.861 177 T HN 0.612 nan 8.240 nan 0.000 0.456 178 I N -1.701 118.825 120.570 -0.074 0.000 3.564 178 I HA 0.393 4.562 4.170 -0.000 0.000 0.294 178 I C 0.679 176.745 176.117 -0.086 0.000 1.289 178 I CA -0.227 61.017 61.300 -0.094 0.000 1.325 178 I CB -0.672 37.285 38.000 -0.072 0.000 1.039 178 I HN 0.062 nan 8.210 nan 0.000 0.474 179 K N 1.185 121.546 120.400 -0.065 0.000 2.261 179 K HA 0.838 5.158 4.320 -0.000 0.000 0.242 179 K C -0.200 176.371 176.600 -0.048 0.000 1.083 179 K CA -0.161 56.094 56.287 -0.052 0.000 0.880 179 K CB 1.230 33.707 32.500 -0.038 0.000 1.353 179 K HN 0.436 nan 8.250 nan 0.000 0.486 180 S N -1.445 114.234 115.700 -0.035 0.000 2.651 180 S HA 0.791 5.261 4.470 -0.000 0.000 0.279 180 S C -1.136 173.444 174.600 -0.034 0.000 1.148 180 S CA -0.496 57.690 58.200 -0.024 0.000 0.837 180 S CB 1.390 64.592 63.200 0.002 0.000 1.138 180 S HN 0.852 nan 8.310 nan 0.000 0.478 181 V N 1.110 120.995 119.914 -0.049 0.000 2.769 181 V HA 0.707 4.827 4.120 -0.000 0.000 0.312 181 V C -0.528 175.463 176.094 -0.172 0.000 1.061 181 V CA -0.698 61.539 62.300 -0.104 0.000 0.931 181 V CB 1.882 33.627 31.823 -0.130 0.000 1.010 181 V HN 1.010 nan 8.190 nan 0.000 0.433 182 K N 2.373 122.609 120.400 -0.273 0.000 2.507 182 K HA 0.358 4.677 4.320 -0.000 0.000 0.252 182 K C -1.297 175.038 176.600 -0.442 0.000 0.943 182 K CA -0.567 55.374 56.287 -0.576 0.000 0.808 182 K CB 1.560 33.717 32.500 -0.571 0.000 1.142 182 K HN 0.698 nan 8.250 nan 0.000 0.426 183 D N 4.084 124.197 120.400 -0.479 0.000 2.453 183 D HA 0.003 4.643 4.640 -0.000 0.000 0.223 183 D C 0.498 176.595 176.300 -0.338 0.000 1.183 183 D CA -0.023 53.796 54.000 -0.301 0.000 0.933 183 D CB 1.032 41.718 40.800 -0.190 0.000 1.038 183 D HN 0.674 nan 8.370 nan 0.000 0.513 184 D N 2.745 122.993 120.400 -0.254 0.000 2.144 184 D HA -0.160 4.479 4.640 -0.000 0.000 0.199 184 D C 1.733 177.991 176.300 -0.070 0.000 0.984 184 D CA 0.727 54.625 54.000 -0.169 0.000 0.834 184 D CB 0.414 41.176 40.800 -0.063 0.000 0.955 184 D HN 0.250 nan 8.370 nan 0.000 0.465 185 V N 0.944 120.829 119.914 -0.048 0.000 2.270 185 V HA -0.151 3.969 4.120 -0.000 0.000 0.245 185 V C 1.935 178.040 176.094 0.019 0.000 1.043 185 V CA 1.604 63.904 62.300 0.000 0.000 1.014 185 V CB -0.364 31.462 31.823 0.004 0.000 0.645 185 V HN 0.266 nan 8.190 nan 0.000 0.447 186 N N -0.206 118.509 118.700 0.025 0.000 2.336 186 N HA 0.077 4.817 4.740 -0.000 0.000 0.189 186 N C 0.183 175.763 175.510 0.116 0.000 1.113 186 N CA 0.013 53.153 53.050 0.150 0.000 0.858 186 N CB 0.164 38.764 38.487 0.189 0.000 0.970 186 N HN 0.431 nan 8.380 nan 0.000 0.471 187 R N 0.501 120.972 120.500 -0.047 0.000 3.333 187 R HA -0.135 4.205 4.340 -0.000 0.000 0.256 187 R C -0.716 175.629 176.300 0.075 0.000 1.010 187 R CA 0.571 56.631 56.100 -0.067 0.000 0.680 187 R CB -1.776 28.533 30.300 0.014 0.000 1.102 187 R HN 0.143 nan 8.270 nan 0.000 0.440 188 I N 0.667 121.173 120.570 -0.107 0.000 2.493 188 I HA 0.486 4.656 4.170 -0.000 0.000 0.298 188 I C 0.334 176.311 176.117 -0.233 0.000 0.998 188 I CA -0.548 60.752 61.300 -0.000 0.000 1.137 188 I CB 1.159 39.153 38.000 -0.010 0.000 1.310 188 I HN -0.058 nan 8.210 nan 0.000 0.445 189 F N 2.975 122.878 119.950 -0.079 0.000 2.556 189 F HA 0.570 5.097 4.527 -0.000 0.000 0.314 189 F C 0.103 175.867 175.800 -0.060 0.000 1.106 189 F CA -0.488 57.462 58.000 -0.083 0.000 0.911 189 F CB 2.334 41.275 39.000 -0.100 0.000 1.190 189 F HN 0.508 nan 8.300 nan 0.000 0.448 190 S N 1.009 116.760 115.700 0.084 0.000 2.550 190 S HA 0.853 5.323 4.470 -0.000 0.000 0.270 190 S C -1.054 173.557 174.600 0.019 0.000 1.145 190 S CA -0.925 57.300 58.200 0.043 0.000 0.852 190 S CB 1.452 64.662 63.200 0.016 0.000 1.119 190 S HN 1.153 nan 8.310 nan 0.000 0.465 191 C N 0.351 119.660 119.300 0.016 0.000 3.173 191 C HA 0.898 5.358 4.460 -0.000 0.000 0.310 191 C C 1.349 176.343 174.990 0.006 0.000 1.306 191 C CA 0.067 59.083 59.018 -0.003 0.000 1.426 191 C CB 0.909 28.636 27.740 -0.021 0.000 1.800 191 C HN 1.289 nan 8.230 nan 0.000 0.470 192 S N 1.719 117.417 115.700 -0.003 0.000 2.468 192 S HA 0.473 4.942 4.470 -0.000 0.000 0.226 192 S C 1.472 176.067 174.600 -0.008 0.000 1.051 192 S CA 1.696 59.904 58.200 0.014 0.000 0.943 192 S CB -0.684 62.529 63.200 0.021 0.000 0.810 192 S HN 2.823 nan 8.310 nan 0.000 0.509 193 A N 1.609 124.391 122.820 -0.064 0.000 5.308 193 A HA -0.312 4.008 4.320 -0.000 0.000 0.321 193 A C 0.880 178.363 177.584 -0.168 0.000 1.849 193 A CA 1.759 53.711 52.037 -0.142 0.000 0.713 193 A CB -2.109 16.851 19.000 -0.067 0.000 1.360 193 A HN 0.735 nan 8.150 nan 0.000 0.384 194 Y N 0.330 120.628 120.300 -0.002 0.000 2.477 194 Y HA 0.136 4.686 4.550 -0.000 0.000 0.303 194 Y C 2.287 178.183 175.900 -0.007 0.000 1.202 194 Y CA 0.872 58.963 58.100 -0.016 0.000 1.282 194 Y CB 0.008 38.444 38.460 -0.040 0.000 1.071 194 Y HN 0.378 nan 8.280 nan 0.000 0.510 195 M N -0.383 119.283 119.600 0.111 0.000 2.358 195 M HA -0.112 4.367 4.480 -0.000 0.000 0.264 195 M C 0.497 176.835 176.300 0.064 0.000 1.064 195 M CA 1.420 56.768 55.300 0.080 0.000 1.093 195 M CB -0.614 32.025 32.600 0.064 0.000 1.401 195 M HN 0.080 nan 8.290 nan 0.000 0.440 196 R N -0.565 119.966 120.500 0.053 0.000 2.778 196 R HA 0.386 4.726 4.340 -0.000 0.000 0.277 196 R C 0.455 176.803 176.300 0.080 0.000 0.977 196 R CA -0.020 56.106 56.100 0.044 0.000 0.950 196 R CB 0.372 30.680 30.300 0.013 0.000 1.165 196 R HN 0.191 nan 8.270 nan 0.000 0.474 197 N N 2.100 120.846 118.700 0.078 0.000 3.193 197 N HA -0.018 4.722 4.740 -0.000 0.000 0.312 197 N C -0.531 175.028 175.510 0.082 0.000 1.261 197 N CA 0.142 53.256 53.050 0.107 0.000 1.208 197 N CB -0.263 38.262 38.487 0.063 0.000 1.471 197 N HN 0.399 nan 8.380 nan 0.000 0.548 198 D N -0.572 119.857 120.400 0.049 0.000 2.442 198 D HA 0.370 5.010 4.640 -0.000 0.000 0.254 198 D C 0.405 176.708 176.300 0.005 0.000 1.069 198 D CA -0.085 53.912 54.000 -0.006 0.000 1.017 198 D CB 1.613 42.371 40.800 -0.069 0.000 1.172 198 D HN 0.482 nan 8.370 nan 0.000 0.561 199 S N 0.391 116.098 115.700 0.011 0.000 2.585 199 S HA 0.016 4.486 4.470 -0.000 0.000 0.273 199 S C 1.317 175.929 174.600 0.021 0.000 1.339 199 S CA -0.613 57.618 58.200 0.052 0.000 1.028 199 S CB 1.127 64.374 63.200 0.078 0.000 0.906 199 S HN 0.440 nan 8.310 nan 0.000 0.528 200 L N 1.891 123.168 121.223 0.091 0.000 2.079 200 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 200 L C 2.053 178.980 176.870 0.096 0.000 1.081 200 L CA 1.871 56.764 54.840 0.089 0.000 0.752 200 L CB -1.353 40.797 42.059 0.152 0.000 0.896 200 L HN 0.916 nan 8.230 nan 0.000 0.433 201 Y N 0.044 120.365 120.300 0.035 0.000 2.293 201 Y HA -0.191 4.358 4.550 -0.000 0.000 0.291 201 Y C 2.355 178.309 175.900 0.090 0.000 1.137 201 Y CA 1.714 59.868 58.100 0.091 0.000 1.202 201 Y CB -0.196 38.305 38.460 0.068 0.000 0.990 201 Y HN 0.342 nan 8.280 nan 0.000 0.537 202 N N -0.294 118.414 118.700 0.013 0.000 2.142 202 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 202 N C 1.997 177.409 175.510 -0.162 0.000 1.023 202 N CA 1.566 54.562 53.050 -0.091 0.000 0.852 202 N CB -0.624 37.845 38.487 -0.030 0.000 0.998 202 N HN 0.276 nan 8.380 nan 0.000 0.424 203 V N 0.905 120.709 119.914 -0.183 0.000 2.295 203 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 203 V C 2.084 178.100 176.094 -0.131 0.000 1.049 203 V CA 1.394 63.551 62.300 -0.238 0.000 1.024 203 V CB -0.729 30.821 31.823 -0.454 0.000 0.648 203 V HN 0.255 nan 8.190 nan 0.000 0.447 204 Y N 0.527 120.689 120.300 -0.230 0.000 2.151 204 Y HA -0.254 4.295 4.550 -0.000 0.000 0.284 204 Y C 2.207 177.952 175.900 -0.257 0.000 1.166 204 Y CA 1.546 59.514 58.100 -0.220 0.000 1.163 204 Y CB -0.445 37.874 38.460 -0.236 0.000 0.974 204 Y HN 0.150 nan 8.280 nan 0.000 0.511 205 L N -0.783 120.153 121.223 -0.479 0.000 2.042 205 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 205 L C 2.664 179.335 176.870 -0.332 0.000 1.076 205 L CA 1.469 56.008 54.840 -0.502 0.000 0.749 205 L CB -1.188 40.639 42.059 -0.386 0.000 0.893 205 L HN 0.413 nan 8.230 nan 0.000 0.432 206 G N -0.225 108.437 108.800 -0.230 0.000 2.421 206 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 206 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 206 G C 1.584 176.402 174.900 -0.137 0.000 1.143 206 G CA 0.344 45.352 45.100 -0.152 0.000 0.784 206 G HN 0.265 nan 8.290 nan 0.000 0.541 207 I N 0.070 120.548 120.570 -0.153 0.000 2.252 207 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 207 I C 2.820 178.847 176.117 -0.149 0.000 1.102 207 I CA 1.299 62.533 61.300 -0.110 0.000 1.385 207 I CB -0.219 37.750 38.000 -0.053 0.000 1.064 207 I HN 0.241 nan 8.210 nan 0.000 0.414 208 Q N 1.021 120.644 119.800 -0.296 0.000 2.061 208 Q HA -0.316 4.023 4.340 -0.000 0.000 0.204 208 Q C 1.788 177.708 176.000 -0.134 0.000 0.984 208 Q CA 2.523 58.160 55.803 -0.277 0.000 0.846 208 Q CB -0.078 28.339 28.738 -0.535 0.000 0.902 208 Q HN 0.438 nan 8.270 nan 0.000 0.421 209 D N -0.577 119.740 120.400 -0.138 0.000 2.104 209 D HA -0.217 4.423 4.640 -0.000 0.000 0.194 209 D C 1.963 178.243 176.300 -0.033 0.000 0.994 209 D CA 1.601 55.560 54.000 -0.068 0.000 0.830 209 D CB -0.065 40.695 40.800 -0.067 0.000 0.959 209 D HN 0.310 nan 8.370 nan 0.000 0.452 210 M N -0.129 119.449 119.600 -0.037 0.000 2.080 210 M HA -0.170 4.310 4.480 -0.000 0.000 0.260 210 M C 1.529 177.792 176.300 -0.062 0.000 1.068 210 M CA 1.348 56.649 55.300 0.003 0.000 1.109 210 M CB -0.014 32.587 32.600 0.001 0.000 1.342 210 M HN 0.120 nan 8.290 nan 0.000 0.405 211 I N -0.254 120.254 120.570 -0.103 0.000 2.252 211 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 211 I C 2.406 178.347 176.117 -0.294 0.000 1.102 211 I CA 1.171 62.363 61.300 -0.180 0.000 1.385 211 I CB -1.510 36.423 38.000 -0.112 0.000 1.064 211 I HN 0.306 nan 8.210 nan 0.000 0.414 212 S N 0.930 116.518 115.700 -0.188 0.000 2.368 212 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 212 S C 2.243 176.774 174.600 -0.115 0.000 1.030 212 S CA 1.651 59.743 58.200 -0.179 0.000 0.999 212 S CB -0.195 63.046 63.200 0.068 0.000 0.844 212 S HN 0.421 nan 8.310 nan 0.000 0.459 213 S N 1.781 117.463 115.700 -0.030 0.000 2.365 213 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 213 S C 1.929 176.519 174.600 -0.017 0.000 1.039 213 S CA 1.472 59.721 58.200 0.082 0.000 1.033 213 S CB -0.417 62.934 63.200 0.251 0.000 0.887 213 S HN 0.433 nan 8.310 nan 0.000 0.447 214 M N 0.602 119.989 119.600 -0.354 0.000 2.086 214 M HA -0.083 4.397 4.480 -0.000 0.000 0.261 214 M C 2.186 178.318 176.300 -0.279 0.000 1.067 214 M CA 1.182 56.053 55.300 -0.715 0.000 1.116 214 M CB -0.624 31.509 32.600 -0.779 0.000 1.348 214 M HN 0.149 nan 8.290 nan 0.000 0.407 215 V N 0.788 120.548 119.914 -0.256 0.000 2.427 215 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 215 V C 1.710 177.768 176.094 -0.059 0.000 1.051 215 V CA 1.973 64.164 62.300 -0.182 0.000 1.048 215 V CB -0.960 30.641 31.823 -0.370 0.000 0.666 215 V HN 0.530 nan 8.190 nan 0.000 0.456 216 N N -1.119 117.565 118.700 -0.027 0.000 2.142 216 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 216 N C 1.929 177.488 175.510 0.082 0.000 1.023 216 N CA 1.349 54.423 53.050 0.041 0.000 0.852 216 N CB -0.236 38.289 38.487 0.065 0.000 0.998 216 N HN 0.579 nan 8.380 nan 0.000 0.424 217 Y N 2.105 122.414 120.300 0.016 0.000 2.081 217 Y HA -0.136 4.414 4.550 -0.000 0.000 0.280 217 Y C 0.944 176.861 175.900 0.028 0.000 1.163 217 Y CA 1.259 59.398 58.100 0.065 0.000 1.135 217 Y CB -0.394 38.167 38.460 0.169 0.000 0.970 217 Y HN -0.074 nan 8.280 nan 0.000 0.498 218 L N 0.000 121.270 121.223 0.079 0.000 2.949 218 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 218 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 218 L CB 0.000 42.093 42.059 0.056 0.000 0.961 218 L HN 0.000 nan 8.230 nan 0.000 0.502