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 3n54_1_B DATA FIRST_RESID 25 DATA SEQUENCE DIEQLSFARG LAIDETNDHQ YKLTYQNLLP QSXXXXXXGK PEFVNVTSHG DATA SEQUENCE KTILEAVSDV SIKDPPVYSD HLKVILLGEK LMRNQNVDQV LNHFIRDDEL DATA SEQUENCE RRSSYLMAAR GNAADVFTKG NPXXXXXXXX XXXXXXXXXX XXXXKIMIPL DATA SEQUENCE RIGRASVYSQ NGYSYLIQAV KNEKGKAKYD GAGIIKRGSN KLVGFLSADE DATA SEQUENCE TQTLSWVMGT IQGGVMPTTD KGHPITFEIK KSKTKIKPVI ENGKPVFHIS DATA SEQUENCE VKTKGILTED QNXXXXXFSK SYLHRLENIF EKKLERDVKQ VMDKLQHEYK DATA SEQUENCE TDPVFLSDHI RIQHPDYWNK VKGHWDEIFS ETDFKYDISF KIIN 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 25 D HA 0.000 nan 4.640 nan 0.000 0.175 25 D C 0.000 176.299 176.300 -0.001 0.000 2.045 25 D CA 0.000 54.001 54.000 0.001 0.000 0.868 25 D CB 0.000 40.801 40.800 0.002 0.000 0.688 26 I N 2.272 122.840 120.570 -0.002 0.000 2.331 26 I HA 0.246 4.416 4.170 0.001 0.000 0.292 26 I C 0.000 176.110 176.117 -0.011 0.000 0.998 26 I CA -0.457 60.839 61.300 -0.006 0.000 1.267 26 I CB 1.405 39.403 38.000 -0.003 0.000 1.386 26 I HN 0.154 nan 8.210 nan 0.000 0.476 27 E N 4.538 124.726 120.200 -0.019 0.000 2.202 27 E HA 0.306 4.657 4.350 0.001 0.000 0.272 27 E C -0.546 176.027 176.600 -0.044 0.000 0.951 27 E CA -0.771 55.612 56.400 -0.028 0.000 0.813 27 E CB 1.116 30.797 29.700 -0.030 0.000 1.151 27 E HN 0.424 nan 8.360 nan 0.000 0.398 28 Q N 1.839 121.610 119.800 -0.049 0.000 2.361 28 Q HA 0.107 4.448 4.340 0.001 0.000 0.276 28 Q C -0.697 175.235 176.000 -0.113 0.000 1.022 28 Q CA -0.143 55.621 55.803 -0.064 0.000 0.898 28 Q CB 0.500 29.205 28.738 -0.054 0.000 1.246 28 Q HN 0.494 nan 8.270 nan 0.000 0.410 29 L N 2.459 123.593 121.223 -0.149 0.000 2.397 29 L HA 0.309 4.649 4.340 0.001 0.000 0.271 29 L C 0.028 176.649 176.870 -0.414 0.000 1.148 29 L CA -0.086 54.561 54.840 -0.321 0.000 0.825 29 L CB 1.338 43.200 42.059 -0.328 0.000 1.117 29 L HN 0.571 nan 8.230 nan 0.000 0.456 30 S N 1.619 116.957 115.700 -0.604 0.000 2.603 30 S HA 0.504 4.975 4.470 0.001 0.000 0.274 30 S C -0.271 173.990 174.600 -0.565 0.000 1.168 30 S CA -0.572 57.358 58.200 -0.450 0.000 0.963 30 S CB 0.752 63.841 63.200 -0.186 0.000 1.078 30 S HN 0.439 nan 8.310 nan 0.000 0.477 31 F N 2.415 122.378 119.950 0.021 0.000 2.706 31 F HA 0.607 5.134 4.527 0.000 0.000 0.308 31 F C 0.992 176.807 175.800 0.024 0.000 1.095 31 F CA 0.081 58.092 58.000 0.020 0.000 1.244 31 F CB 0.849 39.858 39.000 0.016 0.000 1.063 31 F HN 0.656 nan 8.300 nan 0.000 0.582 32 A N 0.557 123.473 122.820 0.159 0.000 2.454 32 A HA 0.860 5.180 4.320 0.001 0.000 0.302 32 A C -0.602 177.037 177.584 0.091 0.000 1.079 32 A CA -0.718 51.392 52.037 0.120 0.000 0.731 32 A CB 1.385 20.458 19.000 0.122 0.000 1.299 32 A HN 0.165 nan 8.150 nan 0.000 0.413 33 R N -0.053 120.501 120.500 0.090 0.000 2.711 33 R HA 0.674 5.014 4.340 0.001 0.000 0.284 33 R C 0.107 176.467 176.300 0.099 0.000 0.968 33 R CA -0.231 55.932 56.100 0.106 0.000 0.924 33 R CB 2.432 32.808 30.300 0.127 0.000 1.162 33 R HN 0.962 nan 8.270 nan 0.000 0.465 34 G N 1.031 109.897 108.800 0.109 0.000 2.730 34 G HA2 0.667 4.628 3.960 0.001 0.000 0.289 34 G HA3 0.667 4.628 3.960 0.001 0.000 0.289 34 G C -2.002 172.910 174.900 0.019 0.000 1.341 34 G CA -0.430 44.711 45.100 0.067 0.000 0.932 34 G HN 0.365 nan 8.290 nan 0.000 0.481 35 L N -0.086 121.097 121.223 -0.066 0.000 2.493 35 L HA 0.822 5.162 4.340 0.001 0.000 0.265 35 L C -0.396 176.393 176.870 -0.135 0.000 0.954 35 L CA -0.725 53.980 54.840 -0.225 0.000 0.844 35 L CB 1.790 43.610 42.059 -0.398 0.000 1.302 35 L HN 0.968 nan 8.230 nan 0.000 0.405 36 A N 6.065 128.810 122.820 -0.125 0.000 2.304 36 A HA 0.839 5.159 4.320 0.001 0.000 0.323 36 A C -0.829 176.705 177.584 -0.084 0.000 1.195 36 A CA -0.416 51.585 52.037 -0.060 0.000 0.826 36 A CB 0.442 19.434 19.000 -0.013 0.000 1.184 36 A HN 0.649 nan 8.150 nan 0.000 0.496 37 I N 2.638 123.178 120.570 -0.050 0.000 2.389 37 I HA 0.371 4.542 4.170 0.001 0.000 0.288 37 I C -0.956 175.174 176.117 0.021 0.000 0.999 37 I CA -0.516 60.772 61.300 -0.019 0.000 1.129 37 I CB 1.818 39.804 38.000 -0.024 0.000 1.288 37 I HN 0.562 nan 8.210 nan 0.000 0.444 38 D N 4.688 125.114 120.400 0.043 0.000 2.490 38 D HA 0.312 4.952 4.640 0.001 0.000 0.232 38 D C -1.047 175.273 176.300 0.034 0.000 1.053 38 D CA -0.425 53.593 54.000 0.030 0.000 0.914 38 D CB 2.994 43.795 40.800 0.003 0.000 1.431 38 D HN 0.518 nan 8.370 nan 0.000 0.483 39 E N 0.680 120.852 120.200 -0.046 0.000 2.158 39 E HA 0.367 4.718 4.350 0.001 0.000 0.271 39 E C -0.455 176.066 176.600 -0.132 0.000 0.911 39 E CA -0.584 55.699 56.400 -0.195 0.000 0.767 39 E CB 1.121 30.646 29.700 -0.292 0.000 1.120 39 E HN 0.435 nan 8.360 nan 0.000 0.405 40 T N 1.876 116.358 114.554 -0.120 0.000 2.824 40 T HA 0.187 4.537 4.350 0.001 0.000 0.277 40 T C 0.964 175.669 174.700 0.007 0.000 0.975 40 T CA -0.592 61.481 62.100 -0.045 0.000 0.966 40 T CB 0.797 69.649 68.868 -0.027 0.000 1.054 40 T HN 0.408 nan 8.240 nan 0.000 0.533 41 N N 1.366 120.082 118.700 0.028 0.000 2.166 41 N HA -0.067 4.673 4.740 0.001 0.000 0.186 41 N C 0.889 176.451 175.510 0.086 0.000 1.019 41 N CA 1.405 54.491 53.050 0.061 0.000 0.856 41 N CB -0.510 37.989 38.487 0.021 0.000 0.993 41 N HN 0.865 nan 8.380 nan 0.000 0.426 42 D N -0.444 119.983 120.400 0.045 0.000 2.538 42 D HA -0.012 4.629 4.640 0.001 0.000 0.234 42 D C -0.758 175.590 176.300 0.079 0.000 1.191 42 D CA -0.527 53.482 54.000 0.015 0.000 0.828 42 D CB -1.525 39.270 40.800 -0.008 0.000 0.981 42 D HN 0.301 nan 8.370 nan 0.000 0.490 43 H N 0.656 119.669 119.070 -0.094 0.000 2.581 43 H HA -0.198 4.359 4.556 0.001 0.000 0.308 43 H C -0.413 174.816 175.328 -0.165 0.000 0.924 43 H CA 0.852 56.815 56.048 -0.142 0.000 1.005 43 H CB -0.905 28.794 29.762 -0.106 0.000 1.612 43 H HN 0.614 nan 8.280 nan 0.000 0.332 44 Q N 1.067 120.774 119.800 -0.154 0.000 2.578 44 Q HA 0.385 4.725 4.340 0.001 0.000 0.284 44 Q C -1.567 174.258 176.000 -0.290 0.000 0.960 44 Q CA -1.085 54.613 55.803 -0.175 0.000 0.809 44 Q CB 1.393 30.113 28.738 -0.029 0.000 1.462 44 Q HN 0.273 nan 8.270 nan 0.000 0.392 45 Y N 0.820 121.117 120.300 -0.005 0.000 2.319 45 Y HA 0.397 4.947 4.550 0.001 0.000 0.328 45 Y C 0.098 175.995 175.900 -0.004 0.000 1.133 45 Y CA -0.053 58.039 58.100 -0.013 0.000 1.265 45 Y CB 1.369 39.821 38.460 -0.014 0.000 1.218 45 Y HN 0.487 nan 8.280 nan 0.000 0.508 46 K N 3.685 124.162 120.400 0.129 0.000 2.579 46 K HA 0.465 4.786 4.320 0.001 0.000 0.250 46 K C -2.082 174.554 176.600 0.061 0.000 0.952 46 K CA -0.684 55.648 56.287 0.075 0.000 0.857 46 K CB 0.623 33.140 32.500 0.029 0.000 1.123 46 K HN 0.534 nan 8.250 nan 0.000 0.433 47 L N 3.395 124.655 121.223 0.061 0.000 2.265 47 L HA 0.358 4.698 4.340 0.001 0.000 0.289 47 L C -0.352 176.533 176.870 0.024 0.000 1.033 47 L CA -0.031 54.809 54.840 0.000 0.000 0.814 47 L CB 1.807 43.871 42.059 0.009 0.000 1.203 47 L HN 0.550 nan 8.230 nan 0.000 0.423 48 T N 3.022 117.553 114.554 -0.038 0.000 2.821 48 T HA 0.434 4.785 4.350 0.001 0.000 0.307 48 T C -0.288 174.412 174.700 0.000 0.000 1.034 48 T CA -0.407 61.710 62.100 0.029 0.000 0.953 48 T CB -0.000 68.863 68.868 -0.008 0.000 0.968 48 T HN 0.089 nan 8.240 nan 0.000 0.462 49 Y N 2.254 122.595 120.300 0.068 0.000 2.357 49 Y HA 0.356 4.907 4.550 0.001 0.000 0.340 49 Y C 1.065 177.028 175.900 0.105 0.000 1.260 49 Y CA -0.147 57.998 58.100 0.075 0.000 1.425 49 Y CB 0.677 39.175 38.460 0.064 0.000 1.326 49 Y HN 0.358 nan 8.280 nan 0.000 0.580 50 Q N 1.342 121.284 119.800 0.236 0.000 2.331 50 Q HA 0.297 4.637 4.340 0.001 0.000 0.272 50 Q C -1.523 174.557 176.000 0.132 0.000 1.062 50 Q CA -0.806 55.103 55.803 0.177 0.000 0.806 50 Q CB 1.929 30.759 28.738 0.153 0.000 1.312 50 Q HN 0.686 nan 8.270 nan 0.000 0.431 51 N N 2.167 120.915 118.700 0.079 0.000 2.500 51 N HA 0.328 5.068 4.740 0.001 0.000 0.236 51 N C -0.435 175.088 175.510 0.020 0.000 1.022 51 N CA -0.254 52.818 53.050 0.036 0.000 0.935 51 N CB 0.950 39.435 38.487 -0.002 0.000 1.147 51 N HN 0.257 nan 8.380 nan 0.000 0.512 52 L N 2.153 123.405 121.223 0.049 0.000 2.416 52 L HA 0.157 4.497 4.340 0.001 0.000 0.272 52 L C 0.305 177.197 176.870 0.037 0.000 1.161 52 L CA -0.635 54.242 54.840 0.061 0.000 0.845 52 L CB 0.327 42.448 42.059 0.103 0.000 1.119 52 L HN 0.358 nan 8.230 nan 0.000 0.464 53 L N 6.359 127.599 121.223 0.029 0.000 2.462 53 L HA 0.248 4.588 4.340 0.001 0.000 0.272 53 L C -2.043 174.865 176.870 0.063 0.000 1.166 53 L CA -0.947 53.905 54.840 0.020 0.000 0.880 53 L CB 0.110 42.172 42.059 0.005 0.000 1.142 53 L HN 0.321 nan 8.230 nan 0.000 0.473 54 P HA 0.050 nan 4.420 nan 0.000 0.267 54 P C -1.301 176.059 177.300 0.100 0.000 1.209 54 P CA 0.035 63.229 63.100 0.156 0.000 0.763 54 P CB 0.424 32.276 31.700 0.254 0.000 0.816 55 Q N 2.476 122.329 119.800 0.089 0.000 2.230 55 Q HA 0.395 4.736 4.340 0.001 0.000 0.253 55 Q C 0.057 176.087 176.000 0.050 0.000 0.919 55 Q CA -0.627 55.213 55.803 0.060 0.000 0.908 55 Q CB 0.921 29.694 28.738 0.058 0.000 1.245 55 Q HN 0.591 nan 8.270 nan 0.000 0.437 64 K N 1.499 121.898 120.400 -0.001 0.000 2.118 64 K HA 0.530 4.850 4.320 0.001 0.000 0.254 64 K C -2.349 174.229 176.600 -0.036 0.000 0.961 64 K CA -1.750 54.524 56.287 -0.022 0.000 0.876 64 K CB 1.789 34.270 32.500 -0.032 0.000 1.077 64 K HN -0.057 nan 8.250 nan 0.000 0.440 65 P HA 0.082 nan 4.420 nan 0.000 0.268 65 P C -0.350 176.755 177.300 -0.325 0.000 1.485 65 P CA 0.093 63.072 63.100 -0.203 0.000 1.102 65 P CB 1.037 32.535 31.700 -0.336 0.000 1.501 66 E N 2.099 122.223 120.200 -0.127 0.000 2.106 66 E HA -0.163 4.187 4.350 0.001 0.000 0.192 66 E C 1.414 177.956 176.600 -0.096 0.000 0.984 66 E CA 1.090 57.442 56.400 -0.080 0.000 0.806 66 E CB -0.673 29.039 29.700 0.020 0.000 0.750 66 E HN 0.536 nan 8.360 nan 0.000 0.458 67 F N -1.281 118.679 119.950 0.017 0.000 2.373 67 F HA -0.109 4.418 4.527 0.000 0.000 0.300 67 F C 1.692 177.503 175.800 0.019 0.000 1.080 67 F CA 0.465 58.477 58.000 0.020 0.000 1.417 67 F CB -0.867 38.144 39.000 0.018 0.000 1.070 67 F HN -0.139 nan 8.300 nan 0.000 0.546 68 V N 0.998 120.517 119.914 -0.657 0.000 2.626 68 V HA -0.211 3.909 4.120 0.001 0.000 0.252 68 V C 0.494 176.512 176.094 -0.127 0.000 1.067 68 V CA 1.263 63.325 62.300 -0.396 0.000 1.081 68 V CB -1.224 30.299 31.823 -0.499 0.000 0.686 68 V HN 0.357 nan 8.190 nan 0.000 0.468 69 N N 0.168 118.805 118.700 -0.105 0.000 2.497 69 N HA 0.379 5.119 4.740 0.001 0.000 0.271 69 N C -0.560 174.937 175.510 -0.022 0.000 1.142 69 N CA -0.039 52.978 53.050 -0.054 0.000 0.965 69 N CB 1.482 39.941 38.487 -0.047 0.000 1.077 69 N HN 0.271 nan 8.380 nan 0.000 0.462 70 V N -0.890 118.997 119.914 -0.046 0.000 3.001 70 V HA 0.537 4.658 4.120 0.001 0.000 0.314 70 V C 1.132 177.175 176.094 -0.085 0.000 1.099 70 V CA -0.705 61.560 62.300 -0.057 0.000 0.989 70 V CB 1.465 33.231 31.823 -0.094 0.000 1.040 70 V HN 0.801 nan 8.190 nan 0.000 0.434 71 T N -0.643 113.865 114.554 -0.077 0.000 2.937 71 T HA 0.235 4.585 4.350 0.001 0.000 0.260 71 T C 0.806 175.438 174.700 -0.112 0.000 1.051 71 T CA 0.946 62.997 62.100 -0.082 0.000 1.141 71 T CB -0.331 68.490 68.868 -0.078 0.000 0.879 71 T HN 1.781 nan 8.240 nan 0.000 0.459 72 S N -0.416 115.204 115.700 -0.133 0.000 2.587 72 S HA 0.472 4.942 4.470 0.001 0.000 0.269 72 S C -1.516 172.975 174.600 -0.183 0.000 1.154 72 S CA -1.196 56.898 58.200 -0.175 0.000 0.824 72 S CB 0.847 64.005 63.200 -0.069 0.000 1.118 72 S HN 0.488 nan 8.310 nan 0.000 0.462 73 H N -0.152 118.942 119.070 0.039 0.000 2.562 73 H HA 0.594 5.150 4.556 0.001 0.000 0.352 73 H C 1.199 176.570 175.328 0.073 0.000 1.125 73 H CA 0.481 56.564 56.048 0.059 0.000 1.379 73 H CB 0.793 30.589 29.762 0.056 0.000 1.464 73 H HN 0.919 nan 8.280 nan 0.000 0.563 74 G N 0.840 109.781 108.800 0.234 0.000 2.630 74 G HA2 0.186 4.146 3.960 0.001 0.000 0.223 74 G HA3 0.186 4.146 3.960 0.001 0.000 0.223 74 G C -0.583 174.432 174.900 0.192 0.000 1.434 74 G CA -0.934 44.277 45.100 0.186 0.000 1.057 74 G HN 0.722 nan 8.290 nan 0.000 0.570 75 K N -1.032 119.467 120.400 0.165 0.000 2.276 75 K HA 0.377 4.697 4.320 0.001 0.000 0.259 75 K C -0.925 175.811 176.600 0.227 0.000 1.001 75 K CA 0.089 56.467 56.287 0.151 0.000 0.927 75 K CB 0.619 33.164 32.500 0.075 0.000 0.969 75 K HN 0.197 nan 8.250 nan 0.000 0.490 76 T N 2.579 117.230 114.554 0.162 0.000 2.807 76 T HA 0.445 4.795 4.350 0.001 0.000 0.279 76 T C -0.297 174.483 174.700 0.132 0.000 0.993 76 T CA -0.731 61.456 62.100 0.146 0.000 0.970 76 T CB 0.564 69.480 68.868 0.081 0.000 0.950 76 T HN 0.471 nan 8.240 nan 0.000 0.441 77 I N 3.919 124.578 120.570 0.149 0.000 2.389 77 I HA 0.423 4.593 4.170 0.001 0.000 0.288 77 I C -0.677 175.496 176.117 0.093 0.000 0.999 77 I CA -0.766 60.606 61.300 0.120 0.000 1.129 77 I CB 1.437 39.529 38.000 0.154 0.000 1.288 77 I HN 0.322 nan 8.210 nan 0.000 0.444 78 L N 6.519 127.784 121.223 0.070 0.000 2.322 78 L HA 0.597 4.937 4.340 0.001 0.000 0.281 78 L C -0.377 176.534 176.870 0.069 0.000 1.014 78 L CA -0.268 54.611 54.840 0.065 0.000 0.815 78 L CB 1.801 43.885 42.059 0.042 0.000 1.247 78 L HN 0.627 nan 8.230 nan 0.000 0.421 79 E N 2.317 122.577 120.200 0.100 0.000 2.354 79 E HA 0.573 4.923 4.350 0.001 0.000 0.283 79 E C -1.595 175.098 176.600 0.156 0.000 0.938 79 E CA -0.713 55.753 56.400 0.109 0.000 0.777 79 E CB 2.096 31.859 29.700 0.105 0.000 1.222 79 E HN 0.631 nan 8.360 nan 0.000 0.423 80 A N 2.873 125.759 122.820 0.111 0.000 2.320 80 A HA 0.613 4.933 4.320 0.001 0.000 0.287 80 A C -0.850 176.833 177.584 0.165 0.000 1.181 80 A CA -0.345 51.760 52.037 0.113 0.000 0.831 80 A CB 0.766 19.803 19.000 0.061 0.000 1.102 80 A HN 0.278 nan 8.150 nan 0.000 0.513 81 V N 2.654 122.730 119.914 0.270 0.000 2.686 81 V HA 0.459 4.579 4.120 0.001 0.000 0.306 81 V C 0.437 176.665 176.094 0.223 0.000 1.065 81 V CA -0.379 62.061 62.300 0.233 0.000 0.894 81 V CB 2.026 33.949 31.823 0.166 0.000 1.004 81 V HN 1.140 nan 8.190 nan 0.000 0.424 82 S N 1.757 117.528 115.700 0.119 0.000 2.603 82 S HA 0.202 4.672 4.470 0.001 0.000 0.268 82 S C 0.660 175.314 174.600 0.089 0.000 1.317 82 S CA -0.338 57.917 58.200 0.092 0.000 1.012 82 S CB 1.033 64.268 63.200 0.058 0.000 0.926 82 S HN 0.681 nan 8.310 nan 0.000 0.539 83 D N 1.139 121.583 120.400 0.073 0.000 2.149 83 D HA -0.095 4.545 4.640 0.001 0.000 0.198 83 D C 1.970 178.293 176.300 0.037 0.000 0.990 83 D CA 0.971 55.006 54.000 0.058 0.000 0.839 83 D CB -0.602 40.224 40.800 0.043 0.000 0.948 83 D HN 0.378 nan 8.370 nan 0.000 0.460 84 V N 1.200 121.134 119.914 0.033 0.000 2.407 84 V HA -0.230 3.891 4.120 0.001 0.000 0.248 84 V C 2.530 178.634 176.094 0.017 0.000 1.055 84 V CA 1.986 64.300 62.300 0.023 0.000 1.049 84 V CB -0.649 31.188 31.823 0.023 0.000 0.662 84 V HN 0.286 nan 8.190 nan 0.000 0.455 85 S N -0.443 115.269 115.700 0.020 0.000 2.428 85 S HA -0.043 4.427 4.470 0.001 0.000 0.230 85 S C 1.932 176.522 174.600 -0.017 0.000 1.014 85 S CA 0.749 58.953 58.200 0.005 0.000 0.957 85 S CB -0.290 62.916 63.200 0.010 0.000 0.784 85 S HN 0.393 nan 8.310 nan 0.000 0.499 86 I N 2.466 123.026 120.570 -0.016 0.000 2.286 86 I HA -0.030 4.140 4.170 0.001 0.000 0.245 86 I C 2.583 178.684 176.117 -0.026 0.000 1.104 86 I CA 1.359 62.633 61.300 -0.044 0.000 1.397 86 I CB -0.963 37.020 38.000 -0.029 0.000 1.072 86 I HN 0.448 nan 8.210 nan 0.000 0.417 87 K N 0.590 120.986 120.400 -0.007 0.000 2.155 87 K HA -0.111 4.209 4.320 0.001 0.000 0.203 87 K C -0.221 176.377 176.600 -0.004 0.000 1.052 87 K CA 1.073 57.358 56.287 -0.003 0.000 0.948 87 K CB 0.232 32.736 32.500 0.005 0.000 0.728 87 K HN 0.173 nan 8.250 nan 0.000 0.448 88 D N 2.966 123.364 120.400 -0.002 0.000 2.477 88 D HA 0.229 4.870 4.640 0.001 0.000 0.239 88 D C -2.370 173.928 176.300 -0.002 0.000 1.102 88 D CA -1.468 52.533 54.000 0.002 0.000 0.901 88 D CB 1.486 42.291 40.800 0.009 0.000 1.026 88 D HN 0.230 nan 8.370 nan 0.000 0.515 89 P HA 0.238 nan 4.420 nan 0.000 0.274 89 P C -2.335 174.965 177.300 -0.000 0.000 1.237 89 P CA -1.072 62.020 63.100 -0.013 0.000 0.793 89 P CB -0.072 31.618 31.700 -0.016 0.000 0.977 90 P HA 0.006 nan 4.420 nan 0.000 0.269 90 P C 0.677 177.994 177.300 0.027 0.000 1.209 90 P CA -0.101 62.999 63.100 0.000 0.000 0.776 90 P CB 0.509 32.172 31.700 -0.062 0.000 0.876 91 V N -0.993 118.981 119.914 0.100 0.000 3.643 91 V HA 0.258 4.378 4.120 0.001 0.000 0.280 91 V C 0.136 176.350 176.094 0.200 0.000 1.351 91 V CA 0.303 62.676 62.300 0.123 0.000 1.073 91 V CB -1.412 30.479 31.823 0.114 0.000 0.863 91 V HN 0.611 nan 8.190 nan 0.000 0.436 92 Y N -1.700 118.599 120.300 -0.002 0.000 2.625 92 Y HA 0.823 5.374 4.550 0.000 0.000 0.338 92 Y C -0.712 175.184 175.900 -0.006 0.000 1.123 92 Y CA -1.627 56.475 58.100 0.003 0.000 1.046 92 Y CB 1.104 39.573 38.460 0.016 0.000 1.299 92 Y HN -0.173 nan 8.280 nan 0.000 0.464 93 S N 3.384 118.934 115.700 -0.251 0.000 2.410 93 S HA 0.253 4.724 4.470 0.001 0.000 0.304 93 S C -0.726 173.616 174.600 -0.430 0.000 1.095 93 S CA -0.738 57.245 58.200 -0.362 0.000 1.089 93 S CB -0.237 62.847 63.200 -0.193 0.000 0.968 93 S HN 0.686 nan 8.310 nan 0.000 0.480 94 D N 1.807 121.853 120.400 -0.590 0.000 2.432 94 D HA 0.325 4.965 4.640 0.001 0.000 0.258 94 D C -0.486 175.688 176.300 -0.210 0.000 1.146 94 D CA -0.311 53.549 54.000 -0.234 0.000 1.015 94 D CB 0.378 41.042 40.800 -0.227 0.000 1.107 94 D HN 0.475 nan 8.370 nan 0.000 0.529 95 H N -1.652 117.405 119.070 -0.021 0.000 2.747 95 H HA 0.448 5.004 4.556 0.001 0.000 0.371 95 H C -0.522 174.809 175.328 0.005 0.000 1.161 95 H CA -0.850 55.193 56.048 -0.009 0.000 1.167 95 H CB 1.475 31.240 29.762 0.006 0.000 1.732 95 H HN 0.154 nan 8.280 nan 0.000 0.544 96 L N 2.532 123.825 121.223 0.116 0.000 2.455 96 L HA 0.063 4.403 4.340 0.001 0.000 0.272 96 L C 1.029 177.966 176.870 0.110 0.000 1.174 96 L CA -0.247 54.646 54.840 0.087 0.000 0.869 96 L CB 0.534 42.633 42.059 0.066 0.000 1.130 96 L HN 0.575 nan 8.230 nan 0.000 0.474 97 K N 2.390 122.863 120.400 0.122 0.000 2.211 97 K HA 0.182 4.502 4.320 0.001 0.000 0.201 97 K C 0.034 176.777 176.600 0.239 0.000 1.052 97 K CA 0.626 57.008 56.287 0.159 0.000 0.973 97 K CB 0.470 33.078 32.500 0.180 0.000 0.766 97 K HN 0.389 nan 8.250 nan 0.000 0.466 98 V N 1.704 121.755 119.914 0.228 0.000 2.851 98 V HA 0.384 4.504 4.120 0.001 0.000 0.307 98 V C -1.932 174.300 176.094 0.231 0.000 1.129 98 V CA -0.940 61.527 62.300 0.279 0.000 0.932 98 V CB 1.969 33.976 31.823 0.308 0.000 1.024 98 V HN -0.062 nan 8.190 nan 0.000 0.426 99 I N 6.984 127.684 120.570 0.218 0.000 2.389 99 I HA 0.474 4.644 4.170 0.001 0.000 0.288 99 I C -0.647 175.595 176.117 0.208 0.000 0.999 99 I CA -0.612 60.801 61.300 0.189 0.000 1.129 99 I CB 1.486 39.573 38.000 0.144 0.000 1.288 99 I HN 0.528 nan 8.210 nan 0.000 0.444 100 L N 7.877 129.244 121.223 0.241 0.000 2.305 100 L HA 0.546 4.886 4.340 0.001 0.000 0.284 100 L C -0.923 176.041 176.870 0.157 0.000 1.013 100 L CA -0.199 54.759 54.840 0.196 0.000 0.819 100 L CB 1.224 43.405 42.059 0.204 0.000 1.227 100 L HN 0.384 nan 8.230 nan 0.000 0.417 101 L N 5.009 126.307 121.223 0.125 0.000 2.295 101 L HA 0.613 4.953 4.340 0.001 0.000 0.285 101 L C 0.893 177.820 176.870 0.096 0.000 1.035 101 L CA -0.698 54.203 54.840 0.102 0.000 0.806 101 L CB 1.446 43.565 42.059 0.100 0.000 1.214 101 L HN 0.753 nan 8.230 nan 0.000 0.426 102 G N 0.868 109.715 108.800 0.078 0.000 2.527 102 G HA2 0.075 4.035 3.960 0.001 0.000 0.248 102 G HA3 0.075 4.035 3.960 0.001 0.000 0.248 102 G C 0.586 175.541 174.900 0.093 0.000 1.231 102 G CA -0.273 44.873 45.100 0.076 0.000 0.838 102 G HN 0.879 nan 8.290 nan 0.000 0.570 103 E N 0.778 121.050 120.200 0.120 0.000 2.031 103 E HA -0.191 4.160 4.350 0.001 0.000 0.193 103 E C 2.142 178.802 176.600 0.101 0.000 0.994 103 E CA 1.392 57.892 56.400 0.166 0.000 0.800 103 E CB -0.053 29.779 29.700 0.220 0.000 0.752 103 E HN 0.589 nan 8.360 nan 0.000 0.447 104 K N 0.484 120.930 120.400 0.076 0.000 2.103 104 K HA -0.176 4.144 4.320 0.001 0.000 0.207 104 K C 2.374 178.999 176.600 0.042 0.000 1.048 104 K CA 1.240 57.559 56.287 0.054 0.000 0.930 104 K CB -0.208 32.318 32.500 0.042 0.000 0.716 104 K HN 0.238 nan 8.250 nan 0.000 0.444 105 L N 0.664 121.912 121.223 0.041 0.000 2.017 105 L HA -0.170 4.170 4.340 0.001 0.000 0.208 105 L C 2.338 179.231 176.870 0.038 0.000 1.073 105 L CA 1.493 56.355 54.840 0.037 0.000 0.745 105 L CB -0.154 41.923 42.059 0.030 0.000 0.894 105 L HN 0.278 nan 8.230 nan 0.000 0.432 106 M N -0.979 118.643 119.600 0.037 0.000 2.213 106 M HA -0.188 4.293 4.480 0.001 0.000 0.263 106 M C 2.362 178.656 176.300 -0.010 0.000 1.062 106 M CA 1.587 56.895 55.300 0.013 0.000 1.105 106 M CB -0.328 32.268 32.600 -0.007 0.000 1.385 106 M HN 0.215 nan 8.290 nan 0.000 0.417 107 R N 0.106 120.606 120.500 0.000 0.000 2.115 107 R HA -0.040 4.301 4.340 0.001 0.000 0.226 107 R C 1.201 177.506 176.300 0.009 0.000 1.100 107 R CA 1.242 57.339 56.100 -0.004 0.000 0.980 107 R CB -0.249 30.062 30.300 0.018 0.000 0.875 107 R HN 0.540 nan 8.270 nan 0.000 0.445 108 N N -0.715 117.997 118.700 0.020 0.000 2.282 108 N HA 0.011 4.751 4.740 0.001 0.000 0.185 108 N C -0.370 175.155 175.510 0.026 0.000 1.099 108 N CA 0.115 53.179 53.050 0.023 0.000 0.878 108 N CB 0.591 39.094 38.487 0.026 0.000 0.993 108 N HN -0.046 nan 8.380 nan 0.000 0.481 109 Q N 0.470 120.289 119.800 0.031 0.000 2.359 109 Q HA 0.178 4.519 4.340 0.001 0.000 0.274 109 Q C -1.279 174.750 176.000 0.048 0.000 1.074 109 Q CA -0.640 55.188 55.803 0.042 0.000 0.810 109 Q CB 1.407 30.181 28.738 0.059 0.000 1.342 109 Q HN 0.060 nan 8.270 nan 0.000 0.427 110 N N 1.696 120.427 118.700 0.052 0.000 2.414 110 N HA -0.056 4.684 4.740 0.001 0.000 0.268 110 N C 1.128 176.690 175.510 0.087 0.000 1.286 110 N CA 0.309 53.397 53.050 0.065 0.000 0.896 110 N CB 0.929 39.454 38.487 0.064 0.000 1.093 110 N HN 0.554 nan 8.380 nan 0.000 0.480 111 V N 1.756 121.729 119.914 0.097 0.000 2.427 111 V HA -0.150 3.970 4.120 0.001 0.000 0.248 111 V C 1.798 177.974 176.094 0.137 0.000 1.051 111 V CA 2.000 64.371 62.300 0.120 0.000 1.048 111 V CB -0.705 31.194 31.823 0.127 0.000 0.666 111 V HN 0.617 nan 8.190 nan 0.000 0.456 112 D N 0.113 120.595 120.400 0.137 0.000 2.117 112 D HA -0.206 4.434 4.640 0.001 0.000 0.197 112 D C 2.291 178.656 176.300 0.109 0.000 0.987 112 D CA 1.796 55.870 54.000 0.123 0.000 0.829 112 D CB -0.177 40.695 40.800 0.120 0.000 0.961 112 D HN 0.627 nan 8.370 nan 0.000 0.460 113 Q N -0.405 119.456 119.800 0.102 0.000 2.084 113 Q HA -0.107 4.234 4.340 0.001 0.000 0.202 113 Q C 2.386 178.461 176.000 0.124 0.000 0.978 113 Q CA 1.019 56.879 55.803 0.093 0.000 0.844 113 Q CB 0.099 28.881 28.738 0.073 0.000 0.898 113 Q HN 0.251 nan 8.270 nan 0.000 0.426 114 V N 1.252 121.258 119.914 0.154 0.000 2.261 114 V HA -0.279 3.841 4.120 0.001 0.000 0.246 114 V C 2.236 178.520 176.094 0.316 0.000 1.047 114 V CA 1.641 64.096 62.300 0.257 0.000 1.015 114 V CB -0.578 31.392 31.823 0.245 0.000 0.642 114 V HN 0.339 nan 8.190 nan 0.000 0.446 115 L N 0.240 121.594 121.223 0.218 0.000 2.012 115 L HA -0.236 4.104 4.340 0.001 0.000 0.210 115 L C 2.457 179.419 176.870 0.153 0.000 1.073 115 L CA 2.309 57.262 54.840 0.188 0.000 0.748 115 L CB -0.827 41.313 42.059 0.135 0.000 0.891 115 L HN 0.459 nan 8.230 nan 0.000 0.431 116 N N -0.491 118.276 118.700 0.111 0.000 2.104 116 N HA -0.275 4.466 4.740 0.001 0.000 0.190 116 N C 1.930 177.447 175.510 0.013 0.000 1.024 116 N CA 1.602 54.686 53.050 0.056 0.000 0.853 116 N CB -0.103 38.410 38.487 0.044 0.000 1.008 116 N HN 0.343 nan 8.380 nan 0.000 0.424 117 H N -1.842 117.181 119.070 -0.078 0.000 2.357 117 H HA -0.007 4.549 4.556 0.000 0.000 0.301 117 H C 0.950 176.072 175.328 -0.343 0.000 1.082 117 H CA 2.054 57.938 56.048 -0.273 0.000 1.342 117 H CB -0.085 29.392 29.762 -0.476 0.000 1.389 117 H HN 0.269 nan 8.280 nan 0.000 0.511 118 F N -0.498 119.542 119.950 0.150 0.000 2.714 118 F HA 0.282 4.810 4.527 0.000 0.000 0.294 118 F C 0.185 175.998 175.800 0.021 0.000 1.120 118 F CA 0.146 58.204 58.000 0.096 0.000 1.398 118 F CB 0.633 39.699 39.000 0.109 0.000 1.120 118 F HN -0.018 nan 8.300 nan 0.000 0.589 119 I N 0.481 121.152 120.570 0.169 0.000 2.406 119 I HA 0.305 4.476 4.170 0.001 0.000 0.290 119 I C -0.159 175.977 176.117 0.032 0.000 0.999 119 I CA -0.885 60.472 61.300 0.094 0.000 1.124 119 I CB 1.588 39.648 38.000 0.101 0.000 1.289 119 I HN -0.214 nan 8.210 nan 0.000 0.441 120 R N 3.477 123.979 120.500 0.004 0.000 2.643 120 R HA 0.061 4.402 4.340 0.001 0.000 0.270 120 R C 0.341 176.639 176.300 -0.004 0.000 1.061 120 R CA -0.446 55.643 56.100 -0.018 0.000 1.107 120 R CB 0.618 30.895 30.300 -0.037 0.000 0.999 120 R HN 0.519 nan 8.270 nan 0.000 0.460 121 D N 1.480 121.878 120.400 -0.002 0.000 2.158 121 D HA -0.183 4.457 4.640 0.001 0.000 0.197 121 D C 1.088 177.408 176.300 0.033 0.000 0.995 121 D CA 1.624 55.633 54.000 0.015 0.000 0.846 121 D CB -0.115 40.691 40.800 0.010 0.000 0.941 121 D HN 0.633 nan 8.370 nan 0.000 0.456 122 D N -0.009 120.394 120.400 0.005 0.000 2.363 122 D HA -0.082 4.558 4.640 0.001 0.000 0.226 122 D C 1.021 177.235 176.300 -0.143 0.000 1.020 122 D CA 0.370 54.367 54.000 -0.006 0.000 0.892 122 D CB -0.505 40.273 40.800 -0.036 0.000 0.900 122 D HN 0.263 nan 8.370 nan 0.000 0.531 123 E N -0.321 119.830 120.200 -0.080 0.000 2.442 123 E HA 0.171 4.522 4.350 0.001 0.000 0.195 123 E C 0.359 176.994 176.600 0.059 0.000 1.030 123 E CA 0.155 56.495 56.400 -0.100 0.000 0.869 123 E CB 0.521 30.191 29.700 -0.050 0.000 0.857 123 E HN 0.343 nan 8.360 nan 0.000 0.505 124 L N 0.582 121.891 121.223 0.144 0.000 2.333 124 L HA 0.522 4.862 4.340 0.001 0.000 0.269 124 L C 0.017 176.983 176.870 0.160 0.000 1.010 124 L CA -0.868 54.059 54.840 0.145 0.000 0.818 124 L CB 1.906 44.008 42.059 0.071 0.000 1.306 124 L HN -0.168 nan 8.230 nan 0.000 0.430 125 R N 0.111 120.638 120.500 0.044 0.000 2.854 125 R HA 0.405 4.746 4.340 0.001 0.000 0.271 125 R C 0.560 176.816 176.300 -0.074 0.000 0.994 125 R CA -0.915 55.150 56.100 -0.059 0.000 0.945 125 R CB 2.226 32.435 30.300 -0.151 0.000 1.194 125 R HN 0.524 nan 8.270 nan 0.000 0.476 126 R N 0.680 121.124 120.500 -0.093 0.000 2.117 126 R HA -0.160 4.180 4.340 0.001 0.000 0.243 126 R C 1.314 177.528 176.300 -0.144 0.000 1.143 126 R CA 2.527 58.563 56.100 -0.107 0.000 0.968 126 R CB -0.130 30.107 30.300 -0.105 0.000 0.863 126 R HN 0.668 nan 8.270 nan 0.000 0.444 127 S N -0.501 115.096 115.700 -0.171 0.000 2.593 127 S HA 0.105 4.575 4.470 0.001 0.000 0.217 127 S C 0.371 174.746 174.600 -0.375 0.000 0.966 127 S CA -0.341 57.702 58.200 -0.262 0.000 0.914 127 S CB 0.298 63.358 63.200 -0.232 0.000 0.776 127 S HN 0.129 nan 8.310 nan 0.000 0.523 128 S N 2.201 117.770 115.700 -0.218 0.000 2.549 128 S HA 0.262 4.733 4.470 0.001 0.000 0.286 128 S C -0.533 173.973 174.600 -0.156 0.000 1.314 128 S CA -0.207 57.904 58.200 -0.148 0.000 1.062 128 S CB -0.134 63.058 63.200 -0.013 0.000 0.865 128 S HN 0.435 nan 8.310 nan 0.000 0.498 129 Y N 1.596 121.931 120.300 0.059 0.000 2.304 129 Y HA 0.495 5.045 4.550 0.000 0.000 0.327 129 Y C 0.175 176.126 175.900 0.086 0.000 1.209 129 Y CA -0.747 57.395 58.100 0.069 0.000 1.299 129 Y CB 0.532 39.043 38.460 0.085 0.000 1.249 129 Y HN 0.449 nan 8.280 nan 0.000 0.519 130 L N 4.604 125.983 121.223 0.261 0.000 2.356 130 L HA 0.656 4.996 4.340 0.001 0.000 0.277 130 L C -1.123 175.872 176.870 0.209 0.000 0.996 130 L CA -0.636 54.326 54.840 0.204 0.000 0.822 130 L CB 0.973 43.130 42.059 0.164 0.000 1.256 130 L HN 0.659 nan 8.230 nan 0.000 0.413 131 M N 3.468 123.179 119.600 0.184 0.000 2.618 131 M HA 0.750 5.230 4.480 0.001 0.000 0.281 131 M C -0.986 175.401 176.300 0.145 0.000 1.267 131 M CA -0.793 54.606 55.300 0.164 0.000 0.845 131 M CB 2.272 34.957 32.600 0.142 0.000 1.732 131 M HN 0.648 nan 8.290 nan 0.000 0.461 132 A N 1.165 124.076 122.820 0.150 0.000 2.337 132 A HA 0.929 5.250 4.320 0.001 0.000 0.329 132 A C -0.866 176.814 177.584 0.159 0.000 1.146 132 A CA -0.588 51.548 52.037 0.166 0.000 0.800 132 A CB 1.185 20.302 19.000 0.195 0.000 1.220 132 A HN 0.874 nan 8.150 nan 0.000 0.472 133 A N 2.132 125.038 122.820 0.144 0.000 2.330 133 A HA 0.686 5.006 4.320 0.001 0.000 0.327 133 A C 0.054 177.692 177.584 0.091 0.000 1.155 133 A CA -0.726 51.352 52.037 0.068 0.000 0.803 133 A CB 0.591 19.602 19.000 0.018 0.000 1.208 133 A HN 0.841 nan 8.150 nan 0.000 0.477 134 R N 1.444 121.888 120.500 -0.094 0.000 2.347 134 R HA 0.474 4.815 4.340 0.001 0.000 0.304 134 R C 1.084 177.324 176.300 -0.100 0.000 1.072 134 R CA 1.201 57.143 56.100 -0.264 0.000 0.980 134 R CB 0.606 30.615 30.300 -0.485 0.000 0.986 134 R HN 1.554 nan 8.270 nan 0.000 0.448 135 G N 2.815 111.595 108.800 -0.033 0.000 2.562 135 G HA2 -0.334 3.626 3.960 0.001 0.000 0.250 135 G HA3 -0.334 3.626 3.960 0.001 0.000 0.250 135 G C -0.583 174.328 174.900 0.018 0.000 1.269 135 G CA -0.314 44.783 45.100 -0.006 0.000 0.919 135 G HN 0.699 nan 8.290 nan 0.000 0.574 136 N N 1.679 120.385 118.700 0.010 0.000 2.470 136 N HA 0.378 5.119 4.740 0.001 0.000 0.268 136 N C 1.512 177.037 175.510 0.026 0.000 1.136 136 N CA 0.760 53.824 53.050 0.023 0.000 0.961 136 N CB 1.262 39.760 38.487 0.019 0.000 1.067 136 N HN 1.110 nan 8.380 nan 0.000 0.468 137 A N 4.450 127.300 122.820 0.049 0.000 1.933 137 A HA -0.079 4.241 4.320 0.001 0.000 0.218 137 A C 2.128 179.795 177.584 0.140 0.000 1.175 137 A CA 1.741 53.822 52.037 0.073 0.000 0.628 137 A CB -0.746 18.321 19.000 0.113 0.000 0.814 137 A HN 0.812 nan 8.150 nan 0.000 0.444 138 A N 0.135 123.038 122.820 0.139 0.000 1.933 138 A HA -0.182 4.138 4.320 0.001 0.000 0.218 138 A C 1.633 179.309 177.584 0.153 0.000 1.175 138 A CA 1.903 54.045 52.037 0.176 0.000 0.628 138 A CB -0.564 18.488 19.000 0.086 0.000 0.814 138 A HN 0.442 nan 8.150 nan 0.000 0.444 139 D N -0.517 119.928 120.400 0.074 0.000 2.310 139 D HA -0.038 4.602 4.640 0.001 0.000 0.212 139 D C 1.845 178.148 176.300 0.005 0.000 0.965 139 D CA 0.884 54.906 54.000 0.037 0.000 0.879 139 D CB -0.149 40.656 40.800 0.009 0.000 0.921 139 D HN 0.262 nan 8.370 nan 0.000 0.510 140 V N 0.314 120.205 119.914 -0.038 0.000 2.453 140 V HA -0.107 4.013 4.120 0.001 0.000 0.247 140 V C 0.712 176.680 176.094 -0.209 0.000 1.048 140 V CA 0.610 62.808 62.300 -0.171 0.000 1.049 140 V CB -0.452 31.198 31.823 -0.289 0.000 0.672 140 V HN 0.035 nan 8.190 nan 0.000 0.457 141 F N 1.817 121.752 119.950 -0.026 0.000 2.506 141 F HA 0.406 4.934 4.527 0.001 0.000 0.371 141 F C 0.779 176.568 175.800 -0.020 0.000 1.078 141 F CA 0.094 58.081 58.000 -0.022 0.000 1.195 141 F CB 0.429 39.422 39.000 -0.011 0.000 1.099 141 F HN 0.059 nan 8.300 nan 0.000 0.548 142 T N 0.771 115.407 114.554 0.136 0.000 2.909 142 T HA 0.441 4.791 4.350 0.001 0.000 0.299 142 T C -0.603 174.137 174.700 0.067 0.000 1.073 142 T CA -1.423 60.722 62.100 0.075 0.000 0.999 142 T CB 1.466 70.348 68.868 0.024 0.000 1.098 142 T HN 0.389 nan 8.240 nan 0.000 0.477 143 K N 1.174 121.603 120.400 0.048 0.000 2.485 143 K HA 0.372 4.692 4.320 0.001 0.000 0.277 143 K C 1.216 177.833 176.600 0.028 0.000 0.990 143 K CA -0.017 56.292 56.287 0.037 0.000 0.994 143 K CB 0.155 32.671 32.500 0.026 0.000 0.906 143 K HN 0.852 nan 8.250 nan 0.000 0.488 144 G N 2.209 111.025 108.800 0.027 0.000 2.690 144 G HA2 -0.141 3.820 3.960 0.001 0.000 0.239 144 G HA3 -0.141 3.820 3.960 0.001 0.000 0.239 144 G C 0.499 175.407 174.900 0.013 0.000 1.233 144 G CA -0.386 44.726 45.100 0.021 0.000 0.847 144 G HN 0.649 nan 8.290 nan 0.000 0.588 145 N N 0.254 118.959 118.700 0.009 0.000 2.083 145 N HA 0.086 4.827 4.740 0.001 0.000 0.190 145 N C -0.979 174.535 175.510 0.006 0.000 1.047 145 N CA 0.990 54.043 53.050 0.006 0.000 0.845 145 N CB -1.320 37.169 38.487 0.002 0.000 1.025 145 N HN 0.568 nan 8.380 nan 0.000 0.428 170 I N 1.983 122.418 120.570 -0.224 0.000 2.330 170 I HA 0.319 4.489 4.170 0.001 0.000 0.286 170 I C -0.698 175.373 176.117 -0.078 0.000 1.025 170 I CA -0.704 60.509 61.300 -0.146 0.000 1.197 170 I CB 1.315 39.260 38.000 -0.093 0.000 1.358 170 I HN 0.487 nan 8.210 nan 0.000 0.467 171 M N 7.631 127.196 119.600 -0.059 0.000 3.432 171 M HA 0.241 4.721 4.480 0.001 0.000 0.390 171 M C 0.046 176.395 176.300 0.081 0.000 1.811 171 M CA 0.213 55.530 55.300 0.028 0.000 0.536 171 M CB 1.242 33.868 32.600 0.042 0.000 1.681 171 M HN 0.583 nan 8.290 nan 0.000 0.462 172 I N 1.465 122.091 120.570 0.094 0.000 3.941 172 I HA 0.224 4.394 4.170 0.001 0.000 0.321 172 I C -1.417 174.721 176.117 0.035 0.000 1.284 172 I CA -0.527 60.808 61.300 0.059 0.000 1.226 172 I CB 0.559 38.606 38.000 0.078 0.000 1.045 172 I HN 0.169 nan 8.210 nan 0.000 0.420 173 P HA 0.073 nan 4.420 nan 0.000 0.276 173 P C -0.562 176.856 177.300 0.196 0.000 1.230 173 P CA -0.198 62.981 63.100 0.131 0.000 0.776 173 P CB 1.172 32.965 31.700 0.155 0.000 0.888 174 L N 4.593 125.931 121.223 0.192 0.000 2.410 174 L HA 0.176 4.517 4.340 0.001 0.000 0.273 174 L C 0.553 177.510 176.870 0.144 0.000 1.144 174 L CA 0.393 55.329 54.840 0.161 0.000 0.863 174 L CB -0.166 42.012 42.059 0.198 0.000 1.140 174 L HN 0.329 nan 8.230 nan 0.000 0.463 175 R N 4.613 125.125 120.500 0.021 0.000 2.668 175 R HA 0.351 4.692 4.340 0.001 0.000 0.279 175 R C 1.123 177.370 176.300 -0.088 0.000 0.976 175 R CA -1.059 55.006 56.100 -0.058 0.000 0.978 175 R CB 1.204 31.414 30.300 -0.150 0.000 1.133 175 R HN 0.584 nan 8.270 nan 0.000 0.484 176 I N 1.835 122.363 120.570 -0.069 0.000 2.185 176 I HA -0.259 3.911 4.170 0.001 0.000 0.246 176 I C 2.177 178.224 176.117 -0.117 0.000 1.088 176 I CA 2.066 63.329 61.300 -0.061 0.000 1.347 176 I CB -1.234 36.749 38.000 -0.029 0.000 1.041 176 I HN 0.970 nan 8.210 nan 0.000 0.415 177 G N 0.522 109.238 108.800 -0.140 0.000 2.514 177 G HA2 -0.279 3.681 3.960 0.001 0.000 0.217 177 G HA3 -0.279 3.681 3.960 0.001 0.000 0.217 177 G C 1.918 176.664 174.900 -0.257 0.000 1.198 177 G CA 0.669 45.670 45.100 -0.164 0.000 0.780 177 G HN 0.328 nan 8.290 nan 0.000 0.565 178 R N 0.351 120.640 120.500 -0.352 0.000 2.066 178 R HA 0.086 4.426 4.340 0.001 0.000 0.232 178 R C 3.110 178.843 176.300 -0.946 0.000 1.131 178 R CA 1.051 56.746 56.100 -0.676 0.000 0.955 178 R CB -0.470 29.430 30.300 -0.667 0.000 0.851 178 R HN 0.349 nan 8.270 nan 0.000 0.432 179 A N 0.460 122.927 122.820 -0.589 0.000 1.908 179 A HA -0.229 4.091 4.320 0.001 0.000 0.218 179 A C 2.211 179.615 177.584 -0.301 0.000 1.181 179 A CA 2.075 53.824 52.037 -0.480 0.000 0.627 179 A CB -0.723 18.190 19.000 -0.144 0.000 0.818 179 A HN 0.326 nan 8.150 nan 0.000 0.445 180 S N -0.908 114.680 115.700 -0.186 0.000 2.368 180 S HA -0.112 4.358 4.470 0.001 0.000 0.225 180 S C 1.888 176.451 174.600 -0.063 0.000 1.030 180 S CA 1.509 59.666 58.200 -0.071 0.000 0.999 180 S CB -0.441 62.730 63.200 -0.048 0.000 0.844 180 S HN 0.297 nan 8.310 nan 0.000 0.459 181 V N 0.968 120.789 119.914 -0.156 0.000 2.427 181 V HA -0.151 3.969 4.120 0.001 0.000 0.248 181 V C 1.909 178.052 176.094 0.080 0.000 1.051 181 V CA 1.762 64.016 62.300 -0.075 0.000 1.048 181 V CB -0.913 30.820 31.823 -0.150 0.000 0.666 181 V HN 0.631 nan 8.190 nan 0.000 0.456 182 Y N 0.295 120.569 120.300 -0.044 0.000 2.128 182 Y HA -0.256 4.294 4.550 0.001 0.000 0.284 182 Y C 2.907 178.934 175.900 0.211 0.000 1.154 182 Y CA 1.135 59.268 58.100 0.056 0.000 1.149 182 Y CB -0.372 37.914 38.460 -0.290 0.000 0.976 182 Y HN 0.225 nan 8.280 nan 0.000 0.505 183 S N 0.169 116.051 115.700 0.302 0.000 2.353 183 S HA -0.274 4.196 4.470 0.001 0.000 0.222 183 S C 1.767 176.497 174.600 0.217 0.000 1.035 183 S CA 1.614 59.990 58.200 0.293 0.000 1.025 183 S CB -0.490 62.844 63.200 0.224 0.000 0.902 183 S HN 0.496 nan 8.310 nan 0.000 0.440 184 Q N 0.774 120.676 119.800 0.170 0.000 2.291 184 Q HA 0.058 4.399 4.340 0.001 0.000 0.205 184 Q C 1.102 177.192 176.000 0.151 0.000 0.970 184 Q CA 0.759 56.641 55.803 0.131 0.000 0.876 184 Q CB -0.182 28.611 28.738 0.092 0.000 0.935 184 Q HN 0.574 nan 8.270 nan 0.000 0.455 185 N N -0.802 118.036 118.700 0.230 0.000 2.230 185 N HA 0.093 4.833 4.740 0.001 0.000 0.202 185 N C 0.144 175.742 175.510 0.146 0.000 1.119 185 N CA 0.439 53.634 53.050 0.243 0.000 0.851 185 N CB 1.235 39.962 38.487 0.401 0.000 0.990 185 N HN 0.261 nan 8.380 nan 0.000 0.497 186 G N 1.236 110.125 108.800 0.149 0.000 2.182 186 G HA2 -0.281 3.679 3.960 0.001 0.000 0.248 186 G HA3 -0.281 3.679 3.960 0.001 0.000 0.248 186 G C -0.641 174.236 174.900 -0.039 0.000 1.042 186 G CA -0.088 45.038 45.100 0.043 0.000 0.775 186 G HN 0.336 nan 8.290 nan 0.000 0.501 187 Y N 0.631 121.045 120.300 0.190 0.000 2.361 187 Y HA 0.612 5.163 4.550 0.001 0.000 0.332 187 Y C 1.057 177.035 175.900 0.131 0.000 1.101 187 Y CA -0.330 57.846 58.100 0.127 0.000 1.137 187 Y CB 1.802 40.346 38.460 0.139 0.000 1.207 187 Y HN 0.161 nan 8.280 nan 0.000 0.463 188 S N 3.112 118.875 115.700 0.105 0.000 2.601 188 S HA 0.516 4.986 4.470 0.001 0.000 0.271 188 S C -1.226 173.293 174.600 -0.134 0.000 1.305 188 S CA -0.455 57.717 58.200 -0.046 0.000 1.022 188 S CB 0.353 63.473 63.200 -0.133 0.000 0.940 188 S HN 0.571 nan 8.310 nan 0.000 0.525 189 Y N -1.046 119.120 120.300 -0.224 0.000 2.713 189 Y HA 0.678 5.228 4.550 0.000 0.000 0.335 189 Y C -1.781 174.062 175.900 -0.095 0.000 1.222 189 Y CA -1.494 56.455 58.100 -0.252 0.000 1.061 189 Y CB 0.465 38.832 38.460 -0.155 0.000 1.314 189 Y HN 0.390 nan 8.280 nan 0.000 0.453 190 L N 3.091 124.396 121.223 0.137 0.000 2.344 190 L HA 0.668 5.008 4.340 0.001 0.000 0.272 190 L C -0.708 176.305 176.870 0.239 0.000 1.035 190 L CA -1.073 53.814 54.840 0.079 0.000 0.807 190 L CB 2.077 44.177 42.059 0.068 0.000 1.237 190 L HN 0.781 nan 8.230 nan 0.000 0.442 191 I N 1.680 122.335 120.570 0.140 0.000 2.533 191 I HA 0.230 4.400 4.170 0.001 0.000 0.290 191 I C -0.468 175.738 176.117 0.148 0.000 1.056 191 I CA -0.675 60.739 61.300 0.190 0.000 1.057 191 I CB 2.004 40.117 38.000 0.187 0.000 1.240 191 I HN 0.611 nan 8.210 nan 0.000 0.423 192 Q N 5.427 125.319 119.800 0.154 0.000 2.283 192 Q HA 0.326 4.667 4.340 0.001 0.000 0.301 192 Q C -0.876 175.238 176.000 0.190 0.000 1.063 192 Q CA 0.501 56.393 55.803 0.148 0.000 0.952 192 Q CB 0.982 29.794 28.738 0.122 0.000 1.166 192 Q HN 0.655 nan 8.270 nan 0.000 0.381 193 A N 3.698 126.643 122.820 0.209 0.000 2.312 193 A HA 0.727 5.048 4.320 0.001 0.000 0.328 193 A C -0.901 176.772 177.584 0.148 0.000 1.158 193 A CA -0.184 51.980 52.037 0.211 0.000 0.821 193 A CB 1.068 20.235 19.000 0.278 0.000 1.170 193 A HN 0.961 nan 8.150 nan 0.000 0.490 194 V N -0.811 119.131 119.914 0.046 0.000 2.914 194 V HA 0.881 5.001 4.120 0.001 0.000 0.314 194 V C -0.651 175.376 176.094 -0.111 0.000 1.084 194 V CA -0.869 61.388 62.300 -0.072 0.000 0.963 194 V CB 1.652 33.361 31.823 -0.189 0.000 1.025 194 V HN 1.022 nan 8.190 nan 0.000 0.432 195 K N 2.125 122.444 120.400 -0.136 0.000 2.501 195 K HA 0.483 4.803 4.320 0.001 0.000 0.252 195 K C -1.155 175.369 176.600 -0.127 0.000 0.934 195 K CA -0.654 55.553 56.287 -0.132 0.000 0.797 195 K CB 1.965 34.387 32.500 -0.130 0.000 1.270 195 K HN 0.837 nan 8.250 nan 0.000 0.431 196 N N 2.960 121.593 118.700 -0.111 0.000 2.555 196 N HA 0.045 4.786 4.740 0.001 0.000 0.244 196 N C -0.945 174.521 175.510 -0.073 0.000 1.114 196 N CA -0.002 52.991 53.050 -0.094 0.000 0.963 196 N CB 0.626 39.065 38.487 -0.079 0.000 1.276 196 N HN 0.500 nan 8.380 nan 0.000 0.510 197 E N 2.322 122.480 120.200 -0.070 0.000 2.452 197 E HA 0.018 4.368 4.350 0.001 0.000 0.293 197 E C -0.388 176.188 176.600 -0.041 0.000 1.535 197 E CA -0.263 56.105 56.400 -0.053 0.000 1.816 197 E CB -0.110 29.560 29.700 -0.049 0.000 1.494 197 E HN 0.311 nan 8.360 nan 0.000 0.464 198 K N 0.531 120.907 120.400 -0.039 0.000 3.490 198 K HA -0.209 4.112 4.320 0.001 0.000 0.273 198 K C -0.110 176.474 176.600 -0.026 0.000 0.916 198 K CA 0.971 57.241 56.287 -0.029 0.000 0.718 198 K CB -1.543 30.943 32.500 -0.023 0.000 1.477 198 K HN 0.658 nan 8.250 nan 0.000 0.452 199 G N 0.236 109.017 108.800 -0.031 0.000 2.789 199 G HA2 0.291 4.252 3.960 0.001 0.000 0.353 199 G HA3 0.291 4.252 3.960 0.001 0.000 0.353 199 G C -1.257 173.619 174.900 -0.039 0.000 1.220 199 G CA -0.577 44.498 45.100 -0.042 0.000 1.204 199 G HN 0.339 nan 8.290 nan 0.000 0.574 200 K N -1.060 119.312 120.400 -0.047 0.000 6.195 200 K HA 0.191 4.511 4.320 0.001 0.000 0.682 200 K C 0.612 177.158 176.600 -0.089 0.000 1.565 200 K CA 1.407 57.658 56.287 -0.060 0.000 1.637 200 K CB -1.220 31.252 32.500 -0.046 0.000 1.930 200 K HN 2.252 nan 8.250 nan 0.000 0.344 201 A N 3.562 126.308 122.820 -0.122 0.000 2.366 201 A HA 0.632 4.952 4.320 0.001 0.000 0.249 201 A C 0.070 177.538 177.584 -0.192 0.000 1.084 201 A CA 0.756 52.685 52.037 -0.180 0.000 0.794 201 A CB 0.581 19.435 19.000 -0.244 0.000 1.034 201 A HN 0.582 nan 8.150 nan 0.000 0.491 202 K N 0.478 120.741 120.400 -0.228 0.000 2.569 202 K HA 0.385 4.706 4.320 0.001 0.000 0.259 202 K C -1.928 174.554 176.600 -0.196 0.000 0.932 202 K CA -0.588 55.581 56.287 -0.197 0.000 0.833 202 K CB 0.743 33.188 32.500 -0.091 0.000 1.340 202 K HN 0.579 nan 8.250 nan 0.000 0.429 203 Y N 1.853 122.125 120.300 -0.048 0.000 2.620 203 Y HA 0.098 4.648 4.550 0.001 0.000 0.330 203 Y C 0.418 176.302 175.900 -0.027 0.000 1.186 203 Y CA 0.605 58.684 58.100 -0.036 0.000 1.467 203 Y CB 0.632 39.076 38.460 -0.027 0.000 1.262 203 Y HN 0.534 nan 8.280 nan 0.000 0.550 204 D N 2.204 122.690 120.400 0.143 0.000 2.846 204 D HA 0.366 5.006 4.640 0.001 0.000 0.279 204 D C 0.369 176.712 176.300 0.073 0.000 1.222 204 D CA 0.788 54.825 54.000 0.061 0.000 0.769 204 D CB -0.187 40.600 40.800 -0.022 0.000 1.299 204 D HN 0.807 nan 8.370 nan 0.000 0.537 205 G N 1.096 109.957 108.800 0.101 0.000 2.525 205 G HA2 0.293 4.253 3.960 0.001 0.000 0.248 205 G HA3 0.293 4.253 3.960 0.001 0.000 0.248 205 G C -0.242 174.745 174.900 0.145 0.000 1.238 205 G CA -0.080 45.087 45.100 0.111 0.000 0.926 205 G HN 1.197 nan 8.290 nan 0.000 0.574 206 A N -1.098 121.827 122.820 0.176 0.000 2.549 206 A HA 0.934 5.254 4.320 0.001 0.000 0.297 206 A C 0.257 177.929 177.584 0.148 0.000 1.061 206 A CA 0.780 52.911 52.037 0.157 0.000 0.690 206 A CB 1.387 20.437 19.000 0.084 0.000 1.287 206 A HN 2.431 nan 8.150 nan 0.000 0.402 207 G N 0.115 108.932 108.800 0.029 0.000 2.448 207 G HA2 0.552 4.512 3.960 0.001 0.000 0.285 207 G HA3 0.552 4.512 3.960 0.001 0.000 0.285 207 G C -0.501 174.201 174.900 -0.329 0.000 1.176 207 G CA -0.466 44.416 45.100 -0.364 0.000 0.852 207 G HN 0.671 nan 8.290 nan 0.000 0.530 208 I N 2.390 122.675 120.570 -0.476 0.000 2.354 208 I HA 0.222 4.392 4.170 0.001 0.000 0.286 208 I C -0.542 175.321 176.117 -0.423 0.000 1.007 208 I CA -0.694 60.357 61.300 -0.416 0.000 1.167 208 I CB 1.567 39.277 38.000 -0.484 0.000 1.320 208 I HN 0.074 nan 8.210 nan 0.000 0.458 209 I N 6.273 126.550 120.570 -0.489 0.000 2.315 209 I HA 0.300 4.470 4.170 0.001 0.000 0.291 209 I C 0.237 176.113 176.117 -0.401 0.000 1.006 209 I CA -0.548 60.442 61.300 -0.516 0.000 1.265 209 I CB 1.103 38.573 38.000 -0.883 0.000 1.387 209 I HN 0.589 nan 8.210 nan 0.000 0.475 210 K N 6.776 127.041 120.400 -0.224 0.000 2.174 210 K HA 0.337 4.657 4.320 0.001 0.000 0.275 210 K C 0.500 177.070 176.600 -0.050 0.000 1.015 210 K CA -0.703 55.512 56.287 -0.120 0.000 0.933 210 K CB 1.232 33.691 32.500 -0.067 0.000 1.025 210 K HN 0.648 nan 8.250 nan 0.000 0.463 211 R N 2.436 122.934 120.500 -0.004 0.000 2.784 211 R HA 0.130 4.470 4.340 0.001 0.000 0.266 211 R C 0.632 176.960 176.300 0.046 0.000 1.044 211 R CA 0.614 56.746 56.100 0.054 0.000 1.151 211 R CB 0.017 30.348 30.300 0.051 0.000 1.037 211 R HN 0.846 nan 8.270 nan 0.000 0.478 212 G N 0.812 109.650 108.800 0.063 0.000 5.229 212 G HA2 -0.483 3.477 3.960 0.001 0.000 0.250 212 G HA3 -0.483 3.477 3.960 0.001 0.000 0.250 212 G C 1.103 176.033 174.900 0.051 0.000 1.380 212 G CA 1.283 46.414 45.100 0.052 0.000 0.933 212 G HN 0.950 nan 8.290 nan 0.000 0.731 213 S N 0.838 116.560 115.700 0.037 0.000 2.402 213 S HA -0.012 4.458 4.470 0.001 0.000 0.229 213 S C 1.387 176.010 174.600 0.038 0.000 1.021 213 S CA 1.654 59.873 58.200 0.031 0.000 0.974 213 S CB -0.254 62.955 63.200 0.016 0.000 0.800 213 S HN 1.853 nan 8.310 nan 0.000 0.484 214 N N 0.878 119.602 118.700 0.039 0.000 2.747 214 N HA -0.127 4.613 4.740 0.001 0.000 0.249 214 N C -0.961 174.554 175.510 0.008 0.000 1.107 214 N CA 0.877 53.959 53.050 0.053 0.000 0.707 214 N CB -1.416 37.137 38.487 0.109 0.000 1.054 214 N HN 0.712 nan 8.380 nan 0.000 0.555 215 K N 0.078 120.460 120.400 -0.030 0.000 2.156 215 K HA 0.451 4.771 4.320 0.001 0.000 0.250 215 K C 0.093 176.624 176.600 -0.116 0.000 0.955 215 K CA -0.888 55.370 56.287 -0.048 0.000 0.855 215 K CB 1.827 34.312 32.500 -0.024 0.000 1.101 215 K HN 0.147 nan 8.250 nan 0.000 0.434 216 L N 3.087 124.228 121.223 -0.138 0.000 2.360 216 L HA 0.064 4.405 4.340 0.001 0.000 0.276 216 L C 0.616 177.364 176.870 -0.203 0.000 1.121 216 L CA -0.195 54.503 54.840 -0.238 0.000 0.845 216 L CB 0.755 42.637 42.059 -0.295 0.000 1.143 216 L HN 0.624 nan 8.230 nan 0.000 0.452 217 V N 1.669 121.441 119.914 -0.237 0.000 3.643 217 V HA 0.687 4.807 4.120 0.001 0.000 0.280 217 V C 0.610 176.607 176.094 -0.161 0.000 1.351 217 V CA 0.543 62.768 62.300 -0.125 0.000 1.073 217 V CB -0.508 31.293 31.823 -0.038 0.000 0.863 217 V HN 0.923 nan 8.190 nan 0.000 0.436 218 G N -0.559 107.975 108.800 -0.443 0.000 2.322 218 G HA2 0.506 4.466 3.960 0.001 0.000 0.295 218 G HA3 0.506 4.466 3.960 0.001 0.000 0.295 218 G C -1.924 172.578 174.900 -0.664 0.000 1.369 218 G CA -0.714 44.103 45.100 -0.471 0.000 0.821 218 G HN 0.071 nan 8.290 nan 0.000 0.536 219 F N -0.421 119.399 119.950 -0.216 0.000 2.546 219 F HA 0.746 5.274 4.527 0.001 0.000 0.320 219 F C 0.379 176.128 175.800 -0.085 0.000 1.076 219 F CA -0.810 57.111 58.000 -0.131 0.000 0.928 219 F CB 2.274 41.251 39.000 -0.039 0.000 1.189 219 F HN 0.233 nan 8.300 nan 0.000 0.465 220 L N 1.780 123.090 121.223 0.144 0.000 2.331 220 L HA 0.509 4.849 4.340 0.001 0.000 0.275 220 L C 0.202 177.155 176.870 0.138 0.000 1.022 220 L CA -0.824 54.090 54.840 0.123 0.000 0.812 220 L CB 1.950 44.053 42.059 0.073 0.000 1.257 220 L HN 0.760 nan 8.230 nan 0.000 0.435 221 S N 1.225 116.991 115.700 0.110 0.000 2.608 221 S HA 0.281 4.751 4.470 0.001 0.000 0.261 221 S C 1.155 175.803 174.600 0.080 0.000 1.314 221 S CA -0.066 58.184 58.200 0.082 0.000 0.992 221 S CB 1.399 64.639 63.200 0.066 0.000 0.935 221 S HN 0.716 nan 8.310 nan 0.000 0.564 222 A N 1.002 123.863 122.820 0.069 0.000 1.892 222 A HA -0.148 4.172 4.320 0.001 0.000 0.218 222 A C 1.821 179.452 177.584 0.078 0.000 1.188 222 A CA 1.987 54.066 52.037 0.072 0.000 0.631 222 A CB -1.280 17.759 19.000 0.065 0.000 0.822 222 A HN 0.880 nan 8.150 nan 0.000 0.447 223 D N -0.456 119.990 120.400 0.076 0.000 2.097 223 D HA -0.123 4.518 4.640 0.001 0.000 0.195 223 D C 1.974 178.327 176.300 0.088 0.000 0.989 223 D CA 1.530 55.582 54.000 0.085 0.000 0.827 223 D CB -0.442 40.401 40.800 0.071 0.000 0.966 223 D HN 0.665 nan 8.370 nan 0.000 0.456 224 E N -0.154 120.092 120.200 0.077 0.000 2.077 224 E HA -0.115 4.235 4.350 0.001 0.000 0.193 224 E C 2.013 178.663 176.600 0.082 0.000 0.989 224 E CA 1.273 57.717 56.400 0.073 0.000 0.800 224 E CB -0.009 29.738 29.700 0.077 0.000 0.746 224 E HN 0.201 nan 8.360 nan 0.000 0.452 225 T N 0.853 115.458 114.554 0.086 0.000 2.746 225 T HA -0.216 4.135 4.350 0.001 0.000 0.267 225 T C 1.877 176.638 174.700 0.102 0.000 1.039 225 T CA 1.278 63.429 62.100 0.085 0.000 1.142 225 T CB -0.156 68.758 68.868 0.077 0.000 0.866 225 T HN 0.195 nan 8.240 nan 0.000 0.444 226 Q N 0.421 120.292 119.800 0.118 0.000 2.050 226 Q HA -0.150 4.190 4.340 0.001 0.000 0.202 226 Q C 2.310 178.464 176.000 0.258 0.000 0.980 226 Q CA 1.685 57.588 55.803 0.167 0.000 0.840 226 Q CB -0.269 28.579 28.738 0.183 0.000 0.898 226 Q HN 0.440 nan 8.270 nan 0.000 0.424 227 T N 1.578 116.256 114.554 0.206 0.000 2.652 227 T HA -0.183 4.167 4.350 0.001 0.000 0.267 227 T C 1.719 176.515 174.700 0.159 0.000 1.039 227 T CA 1.330 63.532 62.100 0.169 0.000 1.153 227 T CB -0.352 68.546 68.868 0.050 0.000 0.863 227 T HN 0.198 nan 8.240 nan 0.000 0.428 228 L N 1.062 122.355 121.223 0.117 0.000 2.017 228 L HA -0.005 4.336 4.340 0.001 0.000 0.208 228 L C 2.663 179.618 176.870 0.141 0.000 1.073 228 L CA 1.804 56.704 54.840 0.099 0.000 0.745 228 L CB -1.066 41.038 42.059 0.074 0.000 0.894 228 L HN 0.209 nan 8.230 nan 0.000 0.432 229 S N -1.540 114.251 115.700 0.152 0.000 2.399 229 S HA -0.228 4.242 4.470 0.001 0.000 0.231 229 S C 1.832 176.552 174.600 0.199 0.000 1.022 229 S CA 1.055 59.341 58.200 0.143 0.000 0.983 229 S CB -0.586 62.673 63.200 0.098 0.000 0.803 229 S HN 0.653 nan 8.310 nan 0.000 0.480 230 W N 1.919 123.249 121.300 0.049 0.000 2.378 230 W HA -0.044 4.617 4.660 0.001 0.000 0.313 230 W C 2.028 178.591 176.519 0.073 0.000 1.197 230 W CA 1.098 58.478 57.345 0.058 0.000 1.304 230 W CB -0.945 28.562 29.460 0.078 0.000 1.148 230 W HN 0.156 nan 8.180 nan 0.000 0.494 231 V N 1.175 121.307 119.914 0.364 0.000 2.427 231 V HA -0.301 3.819 4.120 0.001 0.000 0.248 231 V C 2.305 178.529 176.094 0.217 0.000 1.051 231 V CA 1.635 64.084 62.300 0.248 0.000 1.048 231 V CB -0.770 31.143 31.823 0.149 0.000 0.666 231 V HN 0.040 nan 8.190 nan 0.000 0.456 232 M N -0.410 119.299 119.600 0.183 0.000 2.562 232 M HA 0.196 4.676 4.480 0.001 0.000 0.257 232 M C 1.842 178.227 176.300 0.142 0.000 1.099 232 M CA 1.186 56.574 55.300 0.147 0.000 1.099 232 M CB -0.952 31.730 32.600 0.137 0.000 1.427 232 M HN 0.572 nan 8.290 nan 0.000 0.489 233 G N 0.597 109.486 108.800 0.150 0.000 2.157 233 G HA2 -0.270 3.691 3.960 0.001 0.000 0.248 233 G HA3 -0.270 3.691 3.960 0.001 0.000 0.248 233 G C 0.797 175.733 174.900 0.061 0.000 0.979 233 G CA 0.849 46.013 45.100 0.107 0.000 0.650 233 G HN 0.503 nan 8.290 nan 0.000 0.529 234 T N -1.541 113.052 114.554 0.065 0.000 3.107 234 T HA 0.493 4.843 4.350 0.001 0.000 0.249 234 T C 1.280 175.978 174.700 -0.004 0.000 1.096 234 T CA 0.415 62.536 62.100 0.035 0.000 1.012 234 T CB 0.561 69.464 68.868 0.059 0.000 0.977 234 T HN 0.699 nan 8.240 nan 0.000 0.527 235 I N 1.558 122.110 120.570 -0.030 0.000 2.634 235 I HA 0.174 4.344 4.170 0.001 0.000 0.284 235 I C 1.323 177.351 176.117 -0.149 0.000 1.124 235 I CA -0.197 61.039 61.300 -0.108 0.000 1.417 235 I CB 1.577 39.450 38.000 -0.213 0.000 1.396 235 I HN 0.038 nan 8.210 nan 0.000 0.571 236 Q N 4.778 124.487 119.800 -0.152 0.000 2.263 236 Q HA 0.357 4.697 4.340 0.001 0.000 0.196 236 Q C 0.238 176.119 176.000 -0.199 0.000 0.965 236 Q CA 0.983 56.698 55.803 -0.146 0.000 0.851 236 Q CB 0.458 29.131 28.738 -0.109 0.000 0.948 236 Q HN 0.823 nan 8.270 nan 0.000 0.516 237 G N -2.142 106.530 108.800 -0.212 0.000 2.788 237 G HA2 0.651 4.612 3.960 0.001 0.000 0.293 237 G HA3 0.651 4.612 3.960 0.001 0.000 0.293 237 G C -0.871 173.872 174.900 -0.262 0.000 1.392 237 G CA -0.464 44.489 45.100 -0.245 0.000 0.810 237 G HN 0.556 nan 8.290 nan 0.000 0.508 238 G N -2.365 106.287 108.800 -0.247 0.000 2.361 238 G HA2 0.571 4.531 3.960 0.001 0.000 0.305 238 G HA3 0.571 4.531 3.960 0.001 0.000 0.305 238 G C -1.121 173.692 174.900 -0.144 0.000 1.367 238 G CA 0.465 45.460 45.100 -0.175 0.000 0.951 238 G HN 2.010 nan 8.290 nan 0.000 0.615 239 V N -2.471 117.444 119.914 0.002 0.000 2.823 239 V HA 0.906 5.026 4.120 0.001 0.000 0.312 239 V C 0.045 176.295 176.094 0.260 0.000 1.072 239 V CA -1.019 61.333 62.300 0.087 0.000 0.937 239 V CB 2.018 33.869 31.823 0.048 0.000 1.013 239 V HN 1.265 nan 8.190 nan 0.000 0.430 240 M N 6.077 125.888 119.600 0.351 0.000 2.023 240 M HA 0.579 5.059 4.480 0.001 0.000 0.325 240 M C -2.899 173.580 176.300 0.297 0.000 0.963 240 M CA -1.826 53.691 55.300 0.362 0.000 0.928 240 M CB 2.116 34.974 32.600 0.429 0.000 1.429 240 M HN 0.603 nan 8.290 nan 0.000 0.404 241 P HA 0.443 nan 4.420 nan 0.000 0.296 241 P C -1.122 176.305 177.300 0.211 0.000 1.306 241 P CA -0.086 63.148 63.100 0.223 0.000 0.818 241 P CB 1.991 33.781 31.700 0.150 0.000 0.969 242 T N 0.878 115.569 114.554 0.229 0.000 2.606 242 T HA 0.694 5.044 4.350 0.001 0.000 0.289 242 T C -1.221 173.528 174.700 0.082 0.000 1.113 242 T CA -0.206 61.970 62.100 0.126 0.000 1.106 242 T CB 0.847 69.771 68.868 0.093 0.000 1.611 242 T HN 0.540 nan 8.240 nan 0.000 0.471 243 T N 0.114 114.673 114.554 0.007 0.000 2.903 243 T HA 0.686 5.036 4.350 0.001 0.000 0.299 243 T C -1.859 172.807 174.700 -0.057 0.000 1.093 243 T CA -0.744 61.355 62.100 -0.002 0.000 1.002 243 T CB 1.826 70.688 68.868 -0.010 0.000 1.127 243 T HN 0.517 nan 8.240 nan 0.000 0.488 244 D N 0.673 121.063 120.400 -0.017 0.000 2.469 244 D HA 0.324 4.965 4.640 0.001 0.000 0.251 244 D C -0.365 175.943 176.300 0.014 0.000 1.173 244 D CA -0.550 53.436 54.000 -0.023 0.000 0.882 244 D CB 0.600 41.396 40.800 -0.007 0.000 1.129 244 D HN 0.748 nan 8.370 nan 0.000 0.549 245 K N 2.911 123.286 120.400 -0.041 0.000 3.077 245 K HA -0.184 4.136 4.320 0.001 0.000 0.264 245 K C 0.928 177.383 176.600 -0.242 0.000 1.008 245 K CA 0.706 56.943 56.287 -0.083 0.000 0.740 245 K CB -1.475 31.017 32.500 -0.013 0.000 1.273 245 K HN 0.877 nan 8.250 nan 0.000 0.477 246 G N -0.422 108.261 108.800 -0.195 0.000 2.225 246 G HA2 -0.299 3.661 3.960 0.001 0.000 0.254 246 G HA3 -0.299 3.661 3.960 0.001 0.000 0.254 246 G C -0.158 174.604 174.900 -0.230 0.000 0.988 246 G CA 0.393 45.351 45.100 -0.236 0.000 0.625 246 G HN 0.510 nan 8.290 nan 0.000 0.527 247 H N 1.640 120.719 119.070 0.015 0.000 2.562 247 H HA 0.394 4.950 4.556 0.000 0.000 0.314 247 H C -2.356 172.996 175.328 0.041 0.000 1.079 247 H CA -1.910 54.156 56.048 0.030 0.000 1.349 247 H CB 1.092 30.877 29.762 0.039 0.000 1.432 247 H HN 0.125 nan 8.280 nan 0.000 0.479 248 P HA 0.028 nan 4.420 nan 0.000 0.264 248 P C 0.051 177.449 177.300 0.164 0.000 1.193 248 P CA 0.376 63.558 63.100 0.137 0.000 0.763 248 P CB 0.282 32.052 31.700 0.117 0.000 0.810 249 I N -0.719 119.963 120.570 0.187 0.000 2.686 249 I HA 0.656 4.826 4.170 0.001 0.000 0.295 249 I C -0.912 175.447 176.117 0.403 0.000 1.114 249 I CA -0.616 60.850 61.300 0.276 0.000 1.038 249 I CB 2.728 40.871 38.000 0.238 0.000 1.238 249 I HN 0.038 nan 8.210 nan 0.000 0.420 250 T N 4.965 119.751 114.554 0.387 0.000 2.876 250 T HA 0.508 4.859 4.350 0.001 0.000 0.289 250 T C -1.273 173.526 174.700 0.166 0.000 1.014 250 T CA -0.308 61.967 62.100 0.292 0.000 0.986 250 T CB 1.719 70.686 68.868 0.164 0.000 1.021 250 T HN 0.492 nan 8.240 nan 0.000 0.458 251 F N 2.812 122.611 119.950 -0.252 0.000 2.382 251 F HA 0.473 5.001 4.527 0.001 0.000 0.361 251 F C 0.057 175.766 175.800 -0.152 0.000 1.109 251 F CA -0.801 56.930 58.000 -0.449 0.000 1.031 251 F CB 0.881 39.166 39.000 -1.192 0.000 1.234 251 F HN 0.511 nan 8.300 nan 0.000 0.445 252 E N 6.898 126.774 120.200 -0.541 0.000 2.174 252 E HA 0.337 4.687 4.350 0.001 0.000 0.282 252 E C -0.471 175.728 176.600 -0.669 0.000 0.992 252 E CA -0.647 55.497 56.400 -0.427 0.000 0.803 252 E CB 0.924 30.461 29.700 -0.271 0.000 1.090 252 E HN 0.670 nan 8.360 nan 0.000 0.396 253 I N 5.203 125.464 120.570 -0.516 0.000 2.556 253 I HA -0.040 4.130 4.170 0.001 0.000 0.284 253 I C 1.408 177.294 176.117 -0.385 0.000 1.114 253 I CA 0.089 61.079 61.300 -0.517 0.000 1.418 253 I CB 0.652 38.291 38.000 -0.600 0.000 1.394 253 I HN 0.509 nan 8.210 nan 0.000 0.552 254 K N 4.558 124.761 120.400 -0.330 0.000 2.286 254 K HA 0.259 4.579 4.320 0.001 0.000 0.203 254 K C 0.266 176.758 176.600 -0.180 0.000 1.078 254 K CA 0.659 56.811 56.287 -0.226 0.000 0.957 254 K CB 0.445 32.831 32.500 -0.189 0.000 1.018 254 K HN 0.463 nan 8.250 nan 0.000 0.484 255 K N 0.337 120.638 120.400 -0.165 0.000 2.525 255 K HA 0.259 4.580 4.320 0.001 0.000 0.254 255 K C -1.676 174.856 176.600 -0.113 0.000 0.934 255 K CA -0.231 55.981 56.287 -0.125 0.000 0.802 255 K CB 2.094 34.546 32.500 -0.079 0.000 1.295 255 K HN -0.059 nan 8.250 nan 0.000 0.433 256 S N 2.602 118.236 115.700 -0.109 0.000 2.541 256 S HA 0.608 5.078 4.470 0.001 0.000 0.280 256 S C -1.828 172.768 174.600 -0.007 0.000 1.112 256 S CA -0.764 57.399 58.200 -0.061 0.000 0.925 256 S CB 0.987 64.102 63.200 -0.142 0.000 1.067 256 S HN 0.546 nan 8.310 nan 0.000 0.479 257 K N 1.814 122.243 120.400 0.048 0.000 2.426 257 K HA 0.631 4.951 4.320 0.001 0.000 0.251 257 K C -1.385 175.278 176.600 0.105 0.000 0.941 257 K CA -0.876 55.449 56.287 0.063 0.000 0.808 257 K CB 2.243 34.773 32.500 0.051 0.000 1.265 257 K HN 0.504 nan 8.250 nan 0.000 0.432 258 T N 2.000 116.617 114.554 0.105 0.000 2.881 258 T HA 0.346 4.696 4.350 0.001 0.000 0.290 258 T C -1.100 173.662 174.700 0.105 0.000 1.000 258 T CA -0.784 61.390 62.100 0.124 0.000 0.978 258 T CB 1.220 70.172 68.868 0.140 0.000 0.997 258 T HN 0.311 nan 8.240 nan 0.000 0.443 259 K N 2.903 123.366 120.400 0.104 0.000 2.323 259 K HA 0.623 4.943 4.320 0.001 0.000 0.259 259 K C -0.865 175.786 176.600 0.086 0.000 0.947 259 K CA -0.654 55.688 56.287 0.092 0.000 0.819 259 K CB 1.943 34.495 32.500 0.086 0.000 1.109 259 K HN 0.491 nan 8.250 nan 0.000 0.429 260 I N 2.919 123.520 120.570 0.052 0.000 2.389 260 I HA 0.261 4.431 4.170 0.001 0.000 0.288 260 I C -0.425 175.759 176.117 0.111 0.000 0.999 260 I CA -0.676 60.650 61.300 0.043 0.000 1.129 260 I CB 1.612 39.476 38.000 -0.226 0.000 1.288 260 I HN 0.389 nan 8.210 nan 0.000 0.444 261 K N 8.997 129.489 120.400 0.152 0.000 2.527 261 K HA 0.455 4.775 4.320 0.001 0.000 0.240 261 K C -2.666 173.993 176.600 0.098 0.000 0.989 261 K CA -1.619 54.734 56.287 0.111 0.000 0.985 261 K CB 1.515 34.048 32.500 0.057 0.000 1.221 261 K HN 0.199 nan 8.250 nan 0.000 0.458 262 P HA 0.132 nan 4.420 nan 0.000 0.285 262 P C -0.834 176.412 177.300 -0.091 0.000 1.259 262 P CA -0.466 62.472 63.100 -0.270 0.000 0.794 262 P CB 1.547 32.941 31.700 -0.510 0.000 0.940 263 V N 4.974 124.785 119.914 -0.172 0.000 2.588 263 V HA 0.270 4.390 4.120 0.001 0.000 0.304 263 V C 0.270 176.158 176.094 -0.345 0.000 1.042 263 V CA -0.723 61.472 62.300 -0.175 0.000 0.877 263 V CB 1.761 33.553 31.823 -0.053 0.000 0.996 263 V HN 0.337 nan 8.190 nan 0.000 0.425 264 I N 4.868 125.123 120.570 -0.525 0.000 2.337 264 I HA 0.399 4.569 4.170 0.001 0.000 0.291 264 I C 0.312 176.251 176.117 -0.296 0.000 1.046 264 I CA 0.215 61.191 61.300 -0.540 0.000 1.324 264 I CB 0.698 38.208 38.000 -0.818 0.000 1.409 264 I HN 0.851 nan 8.210 nan 0.000 0.494 265 E N 5.392 125.470 120.200 -0.204 0.000 2.593 265 E HA 0.352 4.703 4.350 0.001 0.000 0.362 265 E C -1.608 174.948 176.600 -0.073 0.000 0.962 265 E CA -0.751 55.582 56.400 -0.112 0.000 0.760 265 E CB 0.452 30.102 29.700 -0.084 0.000 1.521 265 E HN 0.477 nan 8.360 nan 0.000 0.384 266 N N 1.677 120.350 118.700 -0.044 0.000 2.399 266 N HA 0.423 5.164 4.740 0.001 0.000 0.284 266 N C 0.332 175.849 175.510 0.011 0.000 1.025 266 N CA -0.040 52.991 53.050 -0.033 0.000 0.885 266 N CB 1.889 40.367 38.487 -0.015 0.000 1.339 266 N HN 0.808 nan 8.380 nan 0.000 0.487 267 G N 1.727 110.556 108.800 0.048 0.000 2.299 267 G HA2 -0.244 3.717 3.960 0.001 0.000 0.237 267 G HA3 -0.244 3.717 3.960 0.001 0.000 0.237 267 G C -0.183 174.853 174.900 0.226 0.000 1.027 267 G CA 0.185 45.385 45.100 0.167 0.000 0.619 267 G HN 0.458 nan 8.290 nan 0.000 0.513 268 K N 1.138 121.589 120.400 0.084 0.000 2.259 268 K HA 0.665 4.986 4.320 0.001 0.000 0.249 268 K C -2.959 173.598 176.600 -0.071 0.000 0.942 268 K CA -2.211 54.123 56.287 0.077 0.000 0.816 268 K CB 2.371 34.888 32.500 0.029 0.000 1.155 268 K HN 0.149 nan 8.250 nan 0.000 0.428 269 P HA 0.325 nan 4.420 nan 0.000 0.284 269 P C -0.736 176.405 177.300 -0.264 0.000 1.258 269 P CA -0.724 62.233 63.100 -0.239 0.000 0.824 269 P CB 0.889 32.510 31.700 -0.133 0.000 1.038 270 V N 3.074 122.783 119.914 -0.342 0.000 2.409 270 V HA 0.310 4.430 4.120 0.001 0.000 0.290 270 V C -0.529 175.353 176.094 -0.354 0.000 1.017 270 V CA -0.348 61.761 62.300 -0.318 0.000 0.841 270 V CB 0.527 32.226 31.823 -0.207 0.000 1.003 270 V HN 0.361 nan 8.190 nan 0.000 0.426 271 F N 3.512 123.228 119.950 -0.389 0.000 2.421 271 F HA 0.404 4.931 4.527 0.001 0.000 0.358 271 F C 0.761 176.421 175.800 -0.233 0.000 1.115 271 F CA -0.101 57.764 58.000 -0.224 0.000 1.160 271 F CB 0.466 39.337 39.000 -0.214 0.000 1.123 271 F HN 0.512 nan 8.300 nan 0.000 0.508 272 H N 4.595 123.693 119.070 0.047 0.000 2.761 272 H HA 0.408 4.965 4.556 0.000 0.000 0.284 272 H C -0.172 175.197 175.328 0.068 0.000 1.105 272 H CA -0.116 55.944 56.048 0.020 0.000 1.352 272 H CB 0.411 30.176 29.762 0.005 0.000 1.423 272 H HN 0.430 nan 8.280 nan 0.000 0.464 273 I N 2.144 122.778 120.570 0.106 0.000 2.354 273 I HA 0.196 4.367 4.170 0.001 0.000 0.292 273 I C 0.090 176.310 176.117 0.171 0.000 0.989 273 I CA -0.472 60.913 61.300 0.141 0.000 1.188 273 I CB 1.503 39.592 38.000 0.148 0.000 1.342 273 I HN 0.425 nan 8.210 nan 0.000 0.457 274 S N 5.699 121.498 115.700 0.166 0.000 2.449 274 S HA 0.644 5.115 4.470 0.001 0.000 0.310 274 S C -0.770 173.936 174.600 0.177 0.000 1.096 274 S CA -0.482 57.817 58.200 0.165 0.000 1.095 274 S CB 1.168 64.448 63.200 0.133 0.000 1.007 274 S HN 0.326 nan 8.310 nan 0.000 0.474 275 V N 6.256 126.291 119.914 0.201 0.000 2.444 275 V HA 0.505 4.625 4.120 0.001 0.000 0.294 275 V C -0.507 175.721 176.094 0.223 0.000 1.022 275 V CA -0.719 61.717 62.300 0.228 0.000 0.850 275 V CB 1.700 33.690 31.823 0.277 0.000 0.992 275 V HN 0.803 nan 8.190 nan 0.000 0.426 276 K N 3.071 123.579 120.400 0.181 0.000 2.394 276 K HA 0.725 5.045 4.320 0.001 0.000 0.260 276 K C -0.851 175.813 176.600 0.108 0.000 0.967 276 K CA -0.467 55.910 56.287 0.149 0.000 0.855 276 K CB 2.106 34.673 32.500 0.113 0.000 1.101 276 K HN 0.692 nan 8.250 nan 0.000 0.433 277 T N 2.671 117.260 114.554 0.058 0.000 2.881 277 T HA 0.342 4.692 4.350 0.001 0.000 0.290 277 T C -0.771 173.944 174.700 0.024 0.000 1.000 277 T CA -0.910 61.173 62.100 -0.029 0.000 0.978 277 T CB 1.574 70.332 68.868 -0.184 0.000 0.997 277 T HN 0.293 nan 8.240 nan 0.000 0.443 278 K N 1.301 121.718 120.400 0.027 0.000 2.182 278 K HA 0.787 5.107 4.320 0.001 0.000 0.262 278 K C -0.013 176.542 176.600 -0.076 0.000 0.957 278 K CA -0.863 55.455 56.287 0.051 0.000 0.842 278 K CB 2.116 34.616 32.500 0.000 0.000 1.099 278 K HN 0.800 nan 8.250 nan 0.000 0.438 279 G N 1.708 110.411 108.800 -0.163 0.000 2.608 279 G HA2 0.477 4.438 3.960 0.001 0.000 0.291 279 G HA3 0.477 4.438 3.960 0.001 0.000 0.291 279 G C -1.258 173.321 174.900 -0.534 0.000 1.425 279 G CA -0.802 43.874 45.100 -0.706 0.000 0.787 279 G HN 0.429 nan 8.290 nan 0.000 0.484 280 I N 0.171 120.408 120.570 -0.555 0.000 2.566 280 I HA 0.530 4.700 4.170 0.001 0.000 0.303 280 I C -0.262 175.711 176.117 -0.239 0.000 0.983 280 I CA -0.746 60.387 61.300 -0.279 0.000 1.235 280 I CB 1.899 39.783 38.000 -0.194 0.000 1.386 280 I HN 0.349 nan 8.210 nan 0.000 0.494 281 L N 3.761 124.966 121.223 -0.030 0.000 2.330 281 L HA 0.621 4.961 4.340 0.001 0.000 0.271 281 L C -0.831 176.100 176.870 0.102 0.000 1.013 281 L CA -0.015 54.883 54.840 0.097 0.000 0.816 281 L CB 2.087 44.278 42.059 0.220 0.000 1.287 281 L HN 0.564 nan 8.230 nan 0.000 0.435 282 T N 2.569 117.210 114.554 0.144 0.000 2.893 282 T HA 0.524 4.874 4.350 0.001 0.000 0.293 282 T C -1.055 173.746 174.700 0.168 0.000 1.027 282 T CA -0.581 61.596 62.100 0.128 0.000 0.988 282 T CB 1.947 70.871 68.868 0.094 0.000 1.043 282 T HN 0.517 nan 8.240 nan 0.000 0.461 283 E N 1.048 121.331 120.200 0.138 0.000 2.423 283 E HA 0.560 4.910 4.350 0.001 0.000 0.269 283 E C -1.448 175.206 176.600 0.090 0.000 0.948 283 E CA -0.703 55.779 56.400 0.136 0.000 0.802 283 E CB 2.220 32.004 29.700 0.141 0.000 1.339 283 E HN 0.575 nan 8.360 nan 0.000 0.445 284 D N 1.232 121.673 120.400 0.068 0.000 2.931 284 D HA 0.142 4.782 4.640 0.001 0.000 0.215 284 D C -1.290 174.937 176.300 -0.121 0.000 1.297 284 D CA -0.328 53.682 54.000 0.016 0.000 0.892 284 D CB 1.583 42.428 40.800 0.075 0.000 1.642 284 D HN 0.328 nan 8.370 nan 0.000 0.560 285 Q N 1.719 121.401 119.800 -0.197 0.000 2.449 285 Q HA -0.240 4.101 4.340 0.001 0.000 0.300 285 Q C -0.576 175.255 176.000 -0.281 0.000 1.317 285 Q CA 1.071 56.657 55.803 -0.363 0.000 0.836 285 Q CB -0.958 27.233 28.738 -0.912 0.000 0.935 285 Q HN 0.831 nan 8.270 nan 0.000 0.305 293 S N -0.116 115.821 115.700 0.394 0.000 2.636 293 S HA 0.765 5.235 4.470 0.001 0.000 0.268 293 S C -1.550 173.165 174.600 0.191 0.000 1.159 293 S CA -0.679 57.688 58.200 0.279 0.000 0.815 293 S CB 2.410 65.826 63.200 0.359 0.000 1.130 293 S HN 0.901 nan 8.310 nan 0.000 0.471 294 K N -0.221 120.275 120.400 0.161 0.000 1.889 294 K HA -0.084 4.236 4.320 0.001 0.000 0.830 294 K C 0.903 177.651 176.600 0.246 0.000 2.106 294 K CA 0.652 57.051 56.287 0.188 0.000 1.379 294 K CB -2.082 30.517 32.500 0.166 0.000 2.598 294 K HN 0.744 nan 8.250 nan 0.000 0.232 295 S N -0.230 115.621 115.700 0.251 0.000 2.447 295 S HA -0.122 4.348 4.470 0.001 0.000 0.233 295 S C 1.580 176.324 174.600 0.241 0.000 1.006 295 S CA 1.482 59.848 58.200 0.276 0.000 0.957 295 S CB -0.342 62.959 63.200 0.169 0.000 0.773 295 S HN 0.478 nan 8.310 nan 0.000 0.507 296 Y N 1.855 122.220 120.300 0.108 0.000 2.274 296 Y HA -0.151 4.399 4.550 0.001 0.000 0.290 296 Y C 1.673 177.621 175.900 0.080 0.000 1.145 296 Y CA 1.098 59.245 58.100 0.078 0.000 1.203 296 Y CB -0.182 38.315 38.460 0.062 0.000 0.984 296 Y HN 0.102 nan 8.280 nan 0.000 0.533 297 L N -0.126 121.057 121.223 -0.067 0.000 2.072 297 L HA -0.148 4.192 4.340 0.001 0.000 0.205 297 L C 2.248 179.044 176.870 -0.123 0.000 1.079 297 L CA 1.854 56.599 54.840 -0.158 0.000 0.752 297 L CB -1.286 40.740 42.059 -0.055 0.000 0.906 297 L HN 0.290 nan 8.230 nan 0.000 0.436 298 H N -1.318 117.754 119.070 0.003 0.000 2.387 298 H HA -0.165 4.392 4.556 0.001 0.000 0.299 298 H C 2.429 177.728 175.328 -0.048 0.000 1.099 298 H CA 1.678 57.728 56.048 0.004 0.000 1.315 298 H CB 0.072 29.848 29.762 0.024 0.000 1.380 298 H HN 0.174 nan 8.280 nan 0.000 0.513 299 R N 0.593 121.113 120.500 0.033 0.000 2.066 299 R HA -0.096 4.244 4.340 0.001 0.000 0.232 299 R C 2.017 178.215 176.300 -0.169 0.000 1.131 299 R CA 1.172 57.240 56.100 -0.054 0.000 0.955 299 R CB -0.198 30.082 30.300 -0.033 0.000 0.851 299 R HN 0.286 nan 8.270 nan 0.000 0.432 300 L N 0.513 121.574 121.223 -0.271 0.000 2.046 300 L HA -0.166 4.175 4.340 0.001 0.000 0.208 300 L C 2.314 179.018 176.870 -0.277 0.000 1.077 300 L CA 1.549 56.175 54.840 -0.357 0.000 0.747 300 L CB -0.440 41.428 42.059 -0.317 0.000 0.896 300 L HN 0.330 nan 8.230 nan 0.000 0.432 301 E N 0.015 120.189 120.200 -0.044 0.000 2.085 301 E HA -0.277 4.073 4.350 0.001 0.000 0.194 301 E C 1.865 178.387 176.600 -0.130 0.000 0.994 301 E CA 1.609 58.036 56.400 0.046 0.000 0.801 301 E CB -0.160 29.596 29.700 0.093 0.000 0.743 301 E HN 0.384 nan 8.360 nan 0.000 0.453 302 N N 0.657 119.278 118.700 -0.132 0.000 2.166 302 N HA -0.132 4.608 4.740 0.001 0.000 0.186 302 N C 1.629 176.985 175.510 -0.257 0.000 1.019 302 N CA 0.975 53.927 53.050 -0.164 0.000 0.856 302 N CB -0.018 38.408 38.487 -0.102 0.000 0.993 302 N HN 0.111 nan 8.380 nan 0.000 0.426 303 I N -0.641 119.732 120.570 -0.328 0.000 2.179 303 I HA -0.255 3.915 4.170 0.001 0.000 0.242 303 I C 1.363 177.219 176.117 -0.436 0.000 1.088 303 I CA 0.919 61.983 61.300 -0.395 0.000 1.357 303 I CB -0.346 37.355 38.000 -0.499 0.000 1.051 303 I HN 0.083 nan 8.210 nan 0.000 0.409 304 F N 1.277 120.997 119.950 -0.383 0.000 2.134 304 F HA -0.169 4.358 4.527 0.000 0.000 0.299 304 F C 2.523 177.746 175.800 -0.962 0.000 1.097 304 F CA 1.260 58.911 58.000 -0.582 0.000 1.264 304 F CB -0.891 37.724 39.000 -0.641 0.000 1.001 304 F HN 0.059 nan 8.300 nan 0.000 0.479 305 E N 0.315 119.992 120.200 -0.871 0.000 2.058 305 E HA -0.222 4.128 4.350 0.001 0.000 0.194 305 E C 2.137 178.446 176.600 -0.486 0.000 0.997 305 E CA 1.474 57.366 56.400 -0.848 0.000 0.801 305 E CB -0.207 29.191 29.700 -0.502 0.000 0.746 305 E HN 0.356 nan 8.360 nan 0.000 0.450 306 K N 0.772 120.965 120.400 -0.345 0.000 2.097 306 K HA -0.185 4.136 4.320 0.001 0.000 0.206 306 K C 2.173 178.626 176.600 -0.245 0.000 1.049 306 K CA 1.118 57.259 56.287 -0.244 0.000 0.933 306 K CB -0.071 32.316 32.500 -0.188 0.000 0.717 306 K HN -0.034 nan 8.250 nan 0.000 0.442 307 K N 1.125 121.368 120.400 -0.262 0.000 2.026 307 K HA -0.166 4.154 4.320 0.001 0.000 0.208 307 K C 2.136 178.586 176.600 -0.251 0.000 1.048 307 K CA 0.987 57.148 56.287 -0.210 0.000 0.929 307 K CB -0.127 32.282 32.500 -0.150 0.000 0.713 307 K HN -0.023 nan 8.250 nan 0.000 0.439 308 L N 2.037 123.042 121.223 -0.362 0.000 2.042 308 L HA -0.189 4.152 4.340 0.001 0.000 0.210 308 L C 2.243 178.896 176.870 -0.362 0.000 1.076 308 L CA 2.007 56.602 54.840 -0.409 0.000 0.749 308 L CB -0.580 41.134 42.059 -0.575 0.000 0.893 308 L HN 0.362 nan 8.230 nan 0.000 0.432 309 E N -0.323 119.663 120.200 -0.356 0.000 2.051 309 E HA -0.294 4.056 4.350 0.001 0.000 0.192 309 E C 2.357 178.752 176.600 -0.341 0.000 0.991 309 E CA 1.562 57.725 56.400 -0.395 0.000 0.799 309 E CB -0.194 29.341 29.700 -0.275 0.000 0.748 309 E HN 0.638 nan 8.360 nan 0.000 0.449 310 R N 0.162 120.523 120.500 -0.232 0.000 2.115 310 R HA -0.107 4.233 4.340 0.001 0.000 0.230 310 R C 1.448 177.654 176.300 -0.157 0.000 1.111 310 R CA 1.652 57.652 56.100 -0.167 0.000 0.976 310 R CB -0.235 29.992 30.300 -0.122 0.000 0.870 310 R HN 0.104 nan 8.270 nan 0.000 0.445 311 D N 0.886 121.186 120.400 -0.167 0.000 2.117 311 D HA -0.121 4.520 4.640 0.001 0.000 0.198 311 D C 1.937 178.153 176.300 -0.139 0.000 0.982 311 D CA 1.118 55.042 54.000 -0.125 0.000 0.828 311 D CB -0.188 40.548 40.800 -0.108 0.000 0.967 311 D HN 0.124 nan 8.370 nan 0.000 0.464 312 V N 0.710 120.490 119.914 -0.225 0.000 2.548 312 V HA -0.177 3.943 4.120 0.001 0.000 0.249 312 V C 1.993 177.951 176.094 -0.228 0.000 1.055 312 V CA 1.514 63.670 62.300 -0.240 0.000 1.065 312 V CB -0.140 31.465 31.823 -0.364 0.000 0.681 312 V HN 0.089 nan 8.190 nan 0.000 0.462 313 K N -0.493 119.762 120.400 -0.241 0.000 2.097 313 K HA -0.239 4.081 4.320 0.001 0.000 0.206 313 K C 2.191 178.749 176.600 -0.069 0.000 1.049 313 K CA 1.774 57.985 56.287 -0.127 0.000 0.933 313 K CB -0.155 32.290 32.500 -0.092 0.000 0.717 313 K HN 0.424 nan 8.250 nan 0.000 0.442 314 Q N 1.021 120.781 119.800 -0.068 0.000 2.046 314 Q HA -0.110 4.230 4.340 0.001 0.000 0.200 314 Q C 1.873 177.864 176.000 -0.015 0.000 0.975 314 Q CA 1.539 57.323 55.803 -0.032 0.000 0.836 314 Q CB -0.177 28.544 28.738 -0.029 0.000 0.896 314 Q HN 0.067 nan 8.270 nan 0.000 0.428 315 V N 0.344 120.245 119.914 -0.023 0.000 2.307 315 V HA -0.235 3.885 4.120 0.001 0.000 0.245 315 V C 2.311 178.408 176.094 0.005 0.000 1.045 315 V CA 1.869 64.176 62.300 0.012 0.000 1.024 315 V CB -0.605 31.224 31.823 0.009 0.000 0.651 315 V HN 0.400 nan 8.190 nan 0.000 0.449 316 M N 0.558 120.120 119.600 -0.062 0.000 2.213 316 M HA -0.157 4.323 4.480 0.001 0.000 0.263 316 M C 1.672 177.914 176.300 -0.097 0.000 1.062 316 M CA 1.846 57.073 55.300 -0.122 0.000 1.105 316 M CB -0.758 31.661 32.600 -0.302 0.000 1.385 316 M HN 0.415 nan 8.290 nan 0.000 0.417 317 D N -0.625 119.754 120.400 -0.036 0.000 2.117 317 D HA -0.148 4.492 4.640 0.001 0.000 0.198 317 D C 1.766 178.073 176.300 0.011 0.000 0.982 317 D CA 1.353 55.372 54.000 0.033 0.000 0.828 317 D CB 0.137 40.979 40.800 0.069 0.000 0.967 317 D HN 0.362 nan 8.370 nan 0.000 0.464 318 K N -0.307 120.097 120.400 0.007 0.000 2.057 318 K HA -0.065 4.255 4.320 0.001 0.000 0.207 318 K C 2.214 178.833 176.600 0.033 0.000 1.049 318 K CA 0.759 57.029 56.287 -0.027 0.000 0.931 318 K CB -0.083 32.453 32.500 0.062 0.000 0.714 318 K HN 0.221 nan 8.250 nan 0.000 0.440 319 L N 0.917 122.223 121.223 0.139 0.000 2.056 319 L HA -0.218 4.122 4.340 0.001 0.000 0.207 319 L C 2.523 179.504 176.870 0.185 0.000 1.078 319 L CA 1.397 56.392 54.840 0.258 0.000 0.749 319 L CB -0.353 41.896 42.059 0.318 0.000 0.901 319 L HN 0.266 nan 8.230 nan 0.000 0.433 320 Q N -1.216 118.509 119.800 -0.125 0.000 2.083 320 Q HA -0.112 4.228 4.340 0.001 0.000 0.198 320 Q C 1.716 177.399 176.000 -0.529 0.000 0.969 320 Q CA 1.035 56.532 55.803 -0.510 0.000 0.838 320 Q CB 0.218 28.361 28.738 -0.991 0.000 0.900 320 Q HN 0.599 nan 8.270 nan 0.000 0.436 321 H N -1.722 117.319 119.070 -0.049 0.000 3.046 321 H HA 0.191 4.747 4.556 0.000 0.000 0.262 321 H C 1.107 176.370 175.328 -0.109 0.000 1.044 321 H CA 0.237 56.245 56.048 -0.067 0.000 1.209 321 H CB 0.861 30.581 29.762 -0.069 0.000 1.507 321 H HN 0.280 nan 8.280 nan 0.000 0.507 322 E N 0.576 120.705 120.200 -0.118 0.000 2.094 322 E HA -0.018 4.332 4.350 0.001 0.000 0.193 322 E C 0.969 177.358 176.600 -0.351 0.000 0.950 322 E CA 0.254 56.455 56.400 -0.332 0.000 0.842 322 E CB 0.286 29.605 29.700 -0.636 0.000 0.816 322 E HN 0.296 nan 8.360 nan 0.000 0.465 323 Y N 0.452 120.768 120.300 0.026 0.000 2.448 323 Y HA 0.207 4.758 4.550 0.001 0.000 0.289 323 Y C 0.434 176.344 175.900 0.017 0.000 1.114 323 Y CA 0.215 58.321 58.100 0.011 0.000 1.235 323 Y CB 0.408 38.866 38.460 -0.004 0.000 1.045 323 Y HN -0.103 nan 8.280 nan 0.000 0.554 324 K N 0.996 121.477 120.400 0.135 0.000 3.096 324 K HA -0.192 4.128 4.320 0.001 0.000 0.266 324 K C -0.285 176.393 176.600 0.131 0.000 1.043 324 K CA 0.874 57.226 56.287 0.108 0.000 0.758 324 K CB -1.718 30.822 32.500 0.066 0.000 1.260 324 K HN 0.273 nan 8.250 nan 0.000 0.481 325 T N -0.233 114.416 114.554 0.157 0.000 2.853 325 T HA 0.234 4.584 4.350 0.001 0.000 0.311 325 T C -2.131 172.447 174.700 -0.203 0.000 1.307 325 T CA -0.845 61.258 62.100 0.004 0.000 1.019 325 T CB 1.810 70.662 68.868 -0.026 0.000 1.264 325 T HN 0.227 nan 8.240 nan 0.000 0.497 326 D N 3.420 123.505 120.400 -0.525 0.000 2.467 326 D HA 0.416 5.056 4.640 0.001 0.000 0.220 326 D C -1.790 174.279 176.300 -0.384 0.000 1.103 326 D CA -2.242 51.272 54.000 -0.810 0.000 0.886 326 D CB 1.529 41.729 40.800 -1.000 0.000 1.025 326 D HN 0.206 nan 8.370 nan 0.000 0.514 327 P HA 0.080 nan 4.420 nan 0.000 0.263 327 P C 0.402 177.466 177.300 -0.392 0.000 1.448 327 P CA -0.039 62.860 63.100 -0.336 0.000 0.983 327 P CB 0.198 31.762 31.700 -0.226 0.000 1.481 328 V N -5.604 114.116 119.914 -0.322 0.000 3.078 328 V HA 0.399 4.520 4.120 0.001 0.000 0.344 328 V C 0.202 176.358 176.094 0.104 0.000 1.409 328 V CA -0.675 61.580 62.300 -0.076 0.000 1.146 328 V CB -1.818 30.026 31.823 0.035 0.000 1.126 328 V HN -0.071 nan 8.190 nan 0.000 0.513 329 F N -1.168 118.786 119.950 0.007 0.000 3.093 329 F HA -0.222 4.305 4.527 0.000 0.000 0.287 329 F C 1.282 177.130 175.800 0.081 0.000 0.882 329 F CA 0.637 58.648 58.000 0.018 0.000 1.063 329 F CB -1.754 37.184 39.000 -0.103 0.000 1.097 329 F HN 0.232 nan 8.300 nan 0.000 0.604 330 L N 0.221 121.572 121.223 0.212 0.000 2.131 330 L HA -0.214 4.126 4.340 0.001 0.000 0.210 330 L C 2.522 179.538 176.870 0.243 0.000 1.092 330 L CA 2.365 57.359 54.840 0.257 0.000 0.759 330 L CB -1.538 40.590 42.059 0.116 0.000 0.903 330 L HN 0.593 nan 8.230 nan 0.000 0.435 331 S N -0.657 115.010 115.700 -0.055 0.000 2.392 331 S HA -0.243 4.228 4.470 0.001 0.000 0.232 331 S C 1.582 175.746 174.600 -0.726 0.000 1.041 331 S CA 1.522 59.221 58.200 -0.836 0.000 1.026 331 S CB -0.507 62.135 63.200 -0.930 0.000 0.845 331 S HN 0.393 nan 8.310 nan 0.000 0.465 332 D N 1.011 121.210 120.400 -0.334 0.000 2.178 332 D HA -0.084 4.556 4.640 0.001 0.000 0.201 332 D C 1.877 177.945 176.300 -0.387 0.000 0.980 332 D CA 1.187 54.956 54.000 -0.385 0.000 0.842 332 D CB -0.498 40.150 40.800 -0.254 0.000 0.948 332 D HN 0.615 nan 8.370 nan 0.000 0.472 333 H N 0.361 119.379 119.070 -0.087 0.000 2.428 333 H HA -0.005 4.551 4.556 0.000 0.000 0.296 333 H C 2.351 177.659 175.328 -0.033 0.000 1.062 333 H CA 0.851 56.914 56.048 0.025 0.000 1.350 333 H CB 0.198 30.110 29.762 0.249 0.000 1.403 333 H HN 0.328 nan 8.280 nan 0.000 0.533 334 I N -0.559 120.015 120.570 0.007 0.000 2.761 334 I HA -0.052 4.119 4.170 0.001 0.000 0.261 334 I C 2.600 178.619 176.117 -0.162 0.000 1.198 334 I CA 0.829 62.118 61.300 -0.019 0.000 1.482 334 I CB -0.190 37.846 38.000 0.059 0.000 1.100 334 I HN -0.076 nan 8.210 nan 0.000 0.445 335 R N 1.845 121.992 120.500 -0.588 0.000 2.075 335 R HA -0.067 4.273 4.340 0.001 0.000 0.232 335 R C 2.202 178.344 176.300 -0.263 0.000 1.126 335 R CA 1.847 57.515 56.100 -0.720 0.000 0.963 335 R CB -0.241 29.380 30.300 -1.131 0.000 0.858 335 R HN 0.453 nan 8.270 nan 0.000 0.435 336 I N 0.195 120.632 120.570 -0.222 0.000 2.277 336 I HA -0.177 3.993 4.170 0.001 0.000 0.243 336 I C 2.133 178.176 176.117 -0.123 0.000 1.094 336 I CA 0.994 62.212 61.300 -0.138 0.000 1.393 336 I CB -0.149 37.773 38.000 -0.130 0.000 1.078 336 I HN 0.162 nan 8.210 nan 0.000 0.417 337 Q N -0.290 119.423 119.800 -0.144 0.000 2.187 337 Q HA 0.020 4.360 4.340 0.001 0.000 0.199 337 Q C 0.248 175.902 176.000 -0.576 0.000 0.957 337 Q CA 1.131 56.741 55.803 -0.322 0.000 0.857 337 Q CB 0.234 28.794 28.738 -0.297 0.000 0.929 337 Q HN 0.453 nan 8.270 nan 0.000 0.453 338 H N -1.634 117.447 119.070 0.018 0.000 2.429 338 H HA 0.214 4.771 4.556 0.001 0.000 0.231 338 H C -2.060 173.375 175.328 0.178 0.000 1.416 338 H CA -1.671 54.427 56.048 0.083 0.000 1.443 338 H CB 1.270 31.073 29.762 0.068 0.000 1.591 338 H HN 0.061 nan 8.280 nan 0.000 0.507 339 P HA -0.158 nan 4.420 nan 0.000 0.215 339 P C 1.228 178.688 177.300 0.267 0.000 1.153 339 P CA 1.222 64.466 63.100 0.240 0.000 0.853 339 P CB 0.641 32.423 31.700 0.138 0.000 0.788 340 D N -1.775 118.757 120.400 0.220 0.000 2.084 340 D HA -0.191 4.450 4.640 0.001 0.000 0.194 340 D C 1.968 178.387 176.300 0.197 0.000 0.990 340 D CA 1.222 55.327 54.000 0.175 0.000 0.826 340 D CB -1.198 39.693 40.800 0.151 0.000 0.971 340 D HN 0.180 nan 8.370 nan 0.000 0.453 341 Y N 0.663 121.051 120.300 0.147 0.000 2.128 341 Y HA -0.242 4.308 4.550 0.000 0.000 0.284 341 Y C 2.408 178.412 175.900 0.174 0.000 1.154 341 Y CA 1.817 59.997 58.100 0.132 0.000 1.149 341 Y CB -0.421 38.105 38.460 0.111 0.000 0.976 341 Y HN 0.163 nan 8.280 nan 0.000 0.505 342 W N 1.659 123.039 121.300 0.132 0.000 2.321 342 W HA -0.330 4.330 4.660 0.000 0.000 0.306 342 W C 2.107 178.579 176.519 -0.078 0.000 1.217 342 W CA 1.951 59.300 57.345 0.006 0.000 1.257 342 W CB -0.737 28.739 29.460 0.028 0.000 1.145 342 W HN 0.285 nan 8.180 nan 0.000 0.509 343 N N 0.903 119.529 118.700 -0.124 0.000 2.205 343 N HA -0.263 4.477 4.740 0.001 0.000 0.186 343 N C 1.957 177.296 175.510 -0.284 0.000 1.015 343 N CA 1.549 54.454 53.050 -0.241 0.000 0.862 343 N CB -0.393 38.057 38.487 -0.062 0.000 0.986 343 N HN 0.220 nan 8.380 nan 0.000 0.429 344 K N 0.737 120.988 120.400 -0.249 0.000 2.167 344 K HA -0.046 4.275 4.320 0.001 0.000 0.203 344 K C 1.929 178.331 176.600 -0.329 0.000 1.052 344 K CA 0.994 57.146 56.287 -0.226 0.000 0.956 344 K CB 0.222 32.612 32.500 -0.184 0.000 0.735 344 K HN 0.183 nan 8.250 nan 0.000 0.451 345 V N -2.302 117.298 119.914 -0.525 0.000 3.174 345 V HA 0.062 4.183 4.120 0.001 0.000 0.254 345 V C 1.675 177.297 176.094 -0.786 0.000 1.120 345 V CA 0.447 62.318 62.300 -0.716 0.000 1.114 345 V CB -0.275 31.308 31.823 -0.401 0.000 0.756 345 V HN 0.120 nan 8.190 nan 0.000 0.467 346 K N 1.621 121.471 120.400 -0.918 0.000 2.137 346 K HA -0.247 4.073 4.320 0.001 0.000 0.216 346 K C 2.009 178.309 176.600 -0.500 0.000 1.052 346 K CA 2.426 58.079 56.287 -1.056 0.000 0.939 346 K CB -0.900 30.991 32.500 -1.014 0.000 0.724 346 K HN 0.657 nan 8.250 nan 0.000 0.465 347 G N 0.089 108.673 108.800 -0.360 0.000 2.598 347 G HA2 -0.167 3.794 3.960 0.001 0.000 0.215 347 G HA3 -0.167 3.794 3.960 0.001 0.000 0.215 347 G C 0.457 175.376 174.900 0.033 0.000 1.131 347 G CA 0.704 45.740 45.100 -0.108 0.000 0.785 347 G HN 0.572 nan 8.290 nan 0.000 0.539 348 H N -3.177 115.891 119.070 -0.004 0.000 2.947 348 H HA 0.092 4.648 4.556 0.000 0.000 0.222 348 H C 0.633 176.042 175.328 0.135 0.000 1.414 348 H CA -1.179 54.897 56.048 0.046 0.000 1.224 348 H CB -1.230 28.538 29.762 0.010 0.000 2.100 348 H HN 0.400 nan 8.280 nan 0.000 0.524 349 W N 2.481 123.741 121.300 -0.066 0.000 2.388 349 W HA -0.117 4.543 4.660 0.000 0.000 0.294 349 W C 0.106 176.740 176.519 0.192 0.000 1.212 349 W CA 1.263 58.650 57.345 0.070 0.000 1.271 349 W CB 0.216 29.773 29.460 0.160 0.000 1.126 349 W HN 0.199 nan 8.180 nan 0.000 0.535 350 D N 0.536 120.884 120.400 -0.086 0.000 2.117 350 D HA -0.240 4.400 4.640 0.001 0.000 0.197 350 D C 1.944 178.203 176.300 -0.068 0.000 0.987 350 D CA 1.777 55.693 54.000 -0.141 0.000 0.829 350 D CB -0.583 40.218 40.800 0.001 0.000 0.961 350 D HN 0.415 nan 8.370 nan 0.000 0.460 351 E N 0.222 120.429 120.200 0.011 0.000 2.058 351 E HA -0.173 4.177 4.350 0.001 0.000 0.194 351 E C 2.060 178.661 176.600 0.002 0.000 0.997 351 E CA 0.773 57.196 56.400 0.039 0.000 0.801 351 E CB 0.071 29.835 29.700 0.107 0.000 0.746 351 E HN 0.105 nan 8.360 nan 0.000 0.450 352 I N 0.783 121.349 120.570 -0.006 0.000 2.252 352 I HA -0.214 3.956 4.170 0.001 0.000 0.245 352 I C 2.354 178.347 176.117 -0.205 0.000 1.102 352 I CA 0.938 62.226 61.300 -0.019 0.000 1.385 352 I CB -1.194 36.893 38.000 0.145 0.000 1.064 352 I HN 0.221 nan 8.210 nan 0.000 0.414 353 F N 2.112 121.635 119.950 -0.712 0.000 2.126 353 F HA -0.233 4.294 4.527 0.001 0.000 0.299 353 F C 2.680 178.340 175.800 -0.234 0.000 1.096 353 F CA 1.742 59.355 58.000 -0.646 0.000 1.255 353 F CB -0.414 38.079 39.000 -0.846 0.000 0.997 353 F HN -0.047 nan 8.300 nan 0.000 0.479 354 S N -0.083 115.434 115.700 -0.305 0.000 2.399 354 S HA -0.200 4.271 4.470 0.001 0.000 0.231 354 S C 1.617 176.101 174.600 -0.195 0.000 1.022 354 S CA 1.619 59.616 58.200 -0.339 0.000 0.983 354 S CB -0.414 62.708 63.200 -0.131 0.000 0.803 354 S HN 0.564 nan 8.310 nan 0.000 0.480 355 E N 0.534 120.671 120.200 -0.105 0.000 2.479 355 E HA 0.081 4.431 4.350 0.001 0.000 0.193 355 E C -0.002 176.565 176.600 -0.055 0.000 1.049 355 E CA 0.051 56.435 56.400 -0.027 0.000 0.870 355 E CB 0.199 29.904 29.700 0.008 0.000 0.944 355 E HN 0.252 nan 8.360 nan 0.000 0.492 356 T N 1.714 116.191 114.554 -0.129 0.000 2.918 356 T HA 0.126 4.476 4.350 0.001 0.000 0.302 356 T C -0.262 174.311 174.700 -0.211 0.000 1.045 356 T CA -0.199 61.802 62.100 -0.165 0.000 1.114 356 T CB 0.776 69.552 68.868 -0.152 0.000 0.965 356 T HN -0.064 nan 8.240 nan 0.000 0.540 357 D N 0.687 120.920 120.400 -0.278 0.000 2.228 357 D HA 0.584 5.224 4.640 0.001 0.000 0.247 357 D C -0.795 175.229 176.300 -0.460 0.000 0.995 357 D CA -0.239 53.641 54.000 -0.201 0.000 0.903 357 D CB 0.859 41.587 40.800 -0.121 0.000 1.205 357 D HN 0.315 nan 8.370 nan 0.000 0.459 358 F N 0.798 120.688 119.950 -0.099 0.000 2.540 358 F HA 0.433 4.961 4.527 0.001 0.000 0.317 358 F C 0.239 175.786 175.800 -0.421 0.000 1.104 358 F CA -0.906 56.924 58.000 -0.283 0.000 0.913 358 F CB 1.668 40.463 39.000 -0.342 0.000 1.170 358 F HN -0.259 nan 8.300 nan 0.000 0.450 359 K N 3.750 123.896 120.400 -0.423 0.000 2.463 359 K HA 0.400 4.720 4.320 0.001 0.000 0.255 359 K C -1.575 174.822 176.600 -0.339 0.000 0.942 359 K CA -0.639 55.452 56.287 -0.327 0.000 0.814 359 K CB 1.985 34.244 32.500 -0.401 0.000 1.122 359 K HN 0.548 nan 8.250 nan 0.000 0.425 360 Y N 0.420 120.757 120.300 0.062 0.000 2.387 360 Y HA 0.296 4.847 4.550 0.001 0.000 0.336 360 Y C 0.406 176.346 175.900 0.067 0.000 1.067 360 Y CA -0.698 57.446 58.100 0.074 0.000 1.114 360 Y CB 1.504 39.990 38.460 0.043 0.000 1.208 360 Y HN 0.400 nan 8.280 nan 0.000 0.458 361 D N 3.530 124.067 120.400 0.228 0.000 2.389 361 D HA 0.327 4.968 4.640 0.001 0.000 0.256 361 D C -1.220 175.181 176.300 0.167 0.000 1.239 361 D CA -0.142 53.957 54.000 0.164 0.000 0.925 361 D CB 0.436 41.321 40.800 0.142 0.000 1.145 361 D HN 0.508 nan 8.370 nan 0.000 0.542 362 I N 1.768 122.419 120.570 0.135 0.000 2.354 362 I HA 0.273 4.443 4.170 0.001 0.000 0.292 362 I C 0.148 176.359 176.117 0.157 0.000 0.989 362 I CA -0.707 60.682 61.300 0.148 0.000 1.188 362 I CB 1.872 39.897 38.000 0.043 0.000 1.342 362 I HN 0.152 nan 8.210 nan 0.000 0.457 363 S N 6.566 122.427 115.700 0.269 0.000 2.756 363 S HA 0.609 5.079 4.470 0.001 0.000 0.303 363 S C -0.950 173.906 174.600 0.426 0.000 1.135 363 S CA -0.422 57.938 58.200 0.267 0.000 1.066 363 S CB 0.418 63.730 63.200 0.185 0.000 1.008 363 S HN 0.297 nan 8.310 nan 0.000 0.482 364 F N 3.089 123.047 119.950 0.014 0.000 2.432 364 F HA 0.627 5.155 4.527 0.000 0.000 0.329 364 F C 0.493 176.331 175.800 0.064 0.000 1.076 364 F CA -1.054 56.935 58.000 -0.019 0.000 1.018 364 F CB 1.744 40.560 39.000 -0.307 0.000 1.201 364 F HN 0.436 nan 8.300 nan 0.000 0.489 365 K N 2.965 123.537 120.400 0.286 0.000 2.601 365 K HA 0.459 4.779 4.320 0.001 0.000 0.249 365 K C -1.440 175.338 176.600 0.296 0.000 0.966 365 K CA -0.588 55.835 56.287 0.227 0.000 0.827 365 K CB 2.079 34.667 32.500 0.147 0.000 1.178 365 K HN 0.292 nan 8.250 nan 0.000 0.437 366 I N 4.085 124.815 120.570 0.267 0.000 2.519 366 I HA 0.148 4.318 4.170 0.001 0.000 0.287 366 I C 1.016 177.195 176.117 0.104 0.000 1.047 366 I CA -0.003 61.439 61.300 0.238 0.000 1.381 366 I CB 0.637 38.778 38.000 0.235 0.000 1.417 366 I HN 0.606 nan 8.210 nan 0.000 0.540 367 I N 2.048 122.648 120.570 0.050 0.000 3.491 367 I HA 0.468 4.638 4.170 0.001 0.000 0.332 367 I C -0.147 175.965 176.117 -0.007 0.000 1.565 367 I CA -0.293 61.013 61.300 0.010 0.000 1.050 367 I CB -0.286 37.709 38.000 -0.009 0.000 1.348 367 I HN 0.586 nan 8.210 nan 0.000 0.506 368 N N 0.000 118.709 118.700 0.016 0.000 1.763 368 N HA 0.000 4.740 4.740 0.001 0.000 0.220 368 N CA 0.000 53.059 53.050 0.015 0.000 0.885 368 N CB 0.000 38.500 38.487 0.021 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667