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 1cjk_1_C DATA FIRST_RESID 39 DATA SEQUENCE ATHRLLLLGA GESGKSTIVK QMRILHVXXX XXXXXXXXXX XXXXXXXGEK DATA SEQUENCE ATKVQDIKNN LKEAIETIVA AMSNLVPPVE LANPENQFRV DYILSVMNVP DATA SEQUENCE DFDFPPEFYE HAKALWEDEG VRACYERSNE YQLIDCAQYF LDKIDVIKQD DATA SEQUENCE DYVPSDQDLL RCRVLTSGIF ETKFQVDKVN FHMFDVGGQR DERRKWIQCF DATA SEQUENCE NDVTAIIFVV ASSSYNMVIR EDNQTNRLQE ALNLFKSIWN NRWLRTISVI DATA SEQUENCE LFLNKQDLLA EKVLAGKSKI EDYFPEFARY TTPEDATPEP GEDPRVTRAK DATA SEQUENCE YFIRDEFLRI STASGDGRHY CYPHFTCAVD TENIRRVFND CRDIIQRMHL 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.348 177.584 -0.394 0.000 1.274 39 A CA 0.000 51.898 52.037 -0.231 0.000 0.836 39 A CB 0.000 18.864 19.000 -0.227 0.000 0.831 40 T N 2.017 116.352 114.554 -0.365 0.000 2.841 40 T HA 0.669 5.022 4.350 0.006 0.000 0.283 40 T C -1.276 173.228 174.700 -0.326 0.000 1.000 40 T CA -0.374 61.446 62.100 -0.467 0.000 0.977 40 T CB 0.502 69.121 68.868 -0.416 0.000 0.979 40 T HN 0.611 nan 8.240 nan 0.000 0.446 41 H N 3.732 122.540 119.070 -0.438 0.000 2.551 41 H HA 0.425 4.984 4.556 0.006 0.000 0.321 41 H C 0.052 175.321 175.328 -0.100 0.000 1.028 41 H CA -0.680 55.190 56.048 -0.298 0.000 1.215 41 H CB 0.881 30.366 29.762 -0.461 0.000 1.414 41 H HN 0.433 nan 8.280 nan 0.000 0.480 42 R N 3.735 124.323 120.500 0.146 0.000 2.235 42 R HA 0.320 4.664 4.340 0.006 0.000 0.338 42 R C -0.327 176.134 176.300 0.268 0.000 1.087 42 R CA -0.421 55.841 56.100 0.270 0.000 0.948 42 R CB 0.449 30.883 30.300 0.224 0.000 1.099 42 R HN 0.397 nan 8.270 nan 0.000 0.483 43 L N 4.155 125.595 121.223 0.362 0.000 2.307 43 L HA 0.469 4.813 4.340 0.006 0.000 0.282 43 L C -0.556 176.508 176.870 0.325 0.000 1.051 43 L CA -0.989 54.035 54.840 0.306 0.000 0.804 43 L CB 1.171 43.436 42.059 0.344 0.000 1.197 43 L HN 0.293 nan 8.230 nan 0.000 0.431 44 L N 4.064 125.397 121.223 0.183 0.000 2.362 44 L HA 0.546 4.889 4.340 0.006 0.000 0.275 44 L C -0.977 175.895 176.870 0.005 0.000 0.998 44 L CA -0.167 54.740 54.840 0.111 0.000 0.820 44 L CB 1.689 43.769 42.059 0.035 0.000 1.270 44 L HN 0.425 nan 8.230 nan 0.000 0.415 45 L N 6.223 127.411 121.223 -0.059 0.000 2.272 45 L HA 0.546 4.889 4.340 0.006 0.000 0.289 45 L C -0.594 176.073 176.870 -0.338 0.000 1.032 45 L CA -0.109 54.628 54.840 -0.172 0.000 0.810 45 L CB 1.081 43.054 42.059 -0.143 0.000 1.205 45 L HN 0.563 nan 8.230 nan 0.000 0.422 46 L N 2.551 123.530 121.223 -0.406 0.000 2.279 46 L HA 1.000 5.344 4.340 0.006 0.000 0.262 46 L C 0.185 176.611 176.870 -0.739 0.000 1.019 46 L CA -0.888 53.543 54.840 -0.682 0.000 0.823 46 L CB 2.161 43.863 42.059 -0.595 0.000 1.358 46 L HN 0.685 nan 8.230 nan 0.000 0.432 47 G N -0.166 108.215 108.800 -0.697 0.000 2.326 47 G HA2 0.379 4.342 3.960 0.006 0.000 0.413 47 G HA3 0.379 4.342 3.960 0.006 0.000 0.413 47 G C -1.150 173.717 174.900 -0.055 0.000 1.444 47 G CA -0.333 44.360 45.100 -0.678 0.000 1.002 47 G HN 0.842 nan 8.290 nan 0.000 0.649 48 A N -0.397 122.450 122.820 0.045 0.000 2.387 48 A HA 0.723 5.046 4.320 0.006 0.000 0.251 48 A C 1.406 179.049 177.584 0.098 0.000 1.113 48 A CA 0.923 53.044 52.037 0.141 0.000 0.794 48 A CB -0.130 18.964 19.000 0.156 0.000 1.069 48 A HN 2.398 nan 8.150 nan 0.000 0.506 49 G N -1.392 107.468 108.800 0.100 0.000 2.406 49 G HA2 0.438 4.401 3.960 0.006 0.000 0.251 49 G HA3 0.438 4.401 3.960 0.006 0.000 0.251 49 G C 0.136 175.069 174.900 0.055 0.000 1.271 49 G CA 0.486 45.633 45.100 0.077 0.000 0.859 49 G HN 0.951 nan 8.290 nan 0.000 0.540 50 E N -0.078 120.148 120.200 0.044 0.000 3.413 50 E HA -0.287 4.067 4.350 0.006 0.000 0.300 50 E C 1.631 178.245 176.600 0.023 0.000 0.891 50 E CA 0.804 57.223 56.400 0.032 0.000 1.050 50 E CB -1.515 28.204 29.700 0.032 0.000 1.534 50 E HN 0.693 nan 8.360 nan 0.000 0.436 51 S N -0.771 114.939 115.700 0.017 0.000 2.562 51 S HA 0.272 4.746 4.470 0.006 0.000 0.221 51 S C 1.466 176.067 174.600 0.002 0.000 0.975 51 S CA 0.557 58.763 58.200 0.009 0.000 0.918 51 S CB 0.870 64.065 63.200 -0.008 0.000 0.772 51 S HN 0.942 nan 8.310 nan 0.000 0.531 52 G N 1.291 110.090 108.800 -0.002 0.000 2.141 52 G HA2 -0.212 3.751 3.960 0.006 0.000 0.195 52 G HA3 -0.212 3.751 3.960 0.006 0.000 0.195 52 G C 0.550 175.439 174.900 -0.018 0.000 1.012 52 G CA 0.226 45.324 45.100 -0.004 0.000 0.696 52 G HN 0.481 nan 8.290 nan 0.000 0.508 53 K N 0.248 120.626 120.400 -0.036 0.000 2.007 53 K HA 0.023 4.347 4.320 0.006 0.000 0.206 53 K C 2.608 179.184 176.600 -0.040 0.000 1.047 53 K CA 1.517 57.766 56.287 -0.064 0.000 0.937 53 K CB -0.225 32.225 32.500 -0.084 0.000 0.718 53 K HN 0.281 nan 8.250 nan 0.000 0.438 54 S N 0.679 116.373 115.700 -0.010 0.000 2.419 54 S HA -0.110 4.364 4.470 0.006 0.000 0.233 54 S C 1.872 176.462 174.600 -0.016 0.000 1.016 54 S CA 1.547 59.752 58.200 0.007 0.000 0.974 54 S CB -0.311 62.913 63.200 0.040 0.000 0.786 54 S HN 0.347 nan 8.310 nan 0.000 0.492 55 T N 2.470 117.011 114.554 -0.022 0.000 2.867 55 T HA 0.062 4.416 4.350 0.006 0.000 0.268 55 T C 1.662 176.331 174.700 -0.052 0.000 1.057 55 T CA 0.654 62.732 62.100 -0.036 0.000 1.136 55 T CB -0.167 68.682 68.868 -0.032 0.000 0.874 55 T HN 0.252 nan 8.240 nan 0.000 0.466 56 I N 1.362 121.904 120.570 -0.046 0.000 2.202 56 I HA -0.091 4.082 4.170 0.006 0.000 0.242 56 I C 2.553 178.599 176.117 -0.119 0.000 1.091 56 I CA 1.054 62.318 61.300 -0.059 0.000 1.368 56 I CB -1.301 36.663 38.000 -0.059 0.000 1.058 56 I HN 0.132 nan 8.210 nan 0.000 0.410 57 V N 0.960 120.814 119.914 -0.101 0.000 2.407 57 V HA -0.262 3.862 4.120 0.006 0.000 0.248 57 V C 2.470 178.472 176.094 -0.153 0.000 1.055 57 V CA 1.565 63.794 62.300 -0.117 0.000 1.049 57 V CB -0.893 30.899 31.823 -0.051 0.000 0.662 57 V HN 0.384 nan 8.190 nan 0.000 0.455 58 K N -0.376 119.954 120.400 -0.116 0.000 2.057 58 K HA -0.198 4.125 4.320 0.006 0.000 0.207 58 K C 2.376 178.874 176.600 -0.169 0.000 1.049 58 K CA 1.349 57.563 56.287 -0.121 0.000 0.931 58 K CB -0.241 32.209 32.500 -0.084 0.000 0.714 58 K HN 0.396 nan 8.250 nan 0.000 0.440 59 Q N -0.036 119.659 119.800 -0.175 0.000 2.181 59 Q HA -0.104 4.239 4.340 0.006 0.000 0.205 59 Q C 2.047 177.841 176.000 -0.343 0.000 0.980 59 Q CA 1.144 56.818 55.803 -0.214 0.000 0.862 59 Q CB -0.065 28.572 28.738 -0.168 0.000 0.905 59 Q HN 0.360 nan 8.270 nan 0.000 0.429 60 M N 0.086 119.428 119.600 -0.430 0.000 2.175 60 M HA -0.107 4.376 4.480 0.006 0.000 0.264 60 M C 1.887 177.826 176.300 -0.602 0.000 1.063 60 M CA 1.280 56.161 55.300 -0.698 0.000 1.119 60 M CB -0.751 31.311 32.600 -0.896 0.000 1.377 60 M HN 0.119 nan 8.290 nan 0.000 0.415 61 R N 0.426 120.693 120.500 -0.388 0.000 2.073 61 R HA -0.033 4.311 4.340 0.006 0.000 0.234 61 R C 2.231 178.391 176.300 -0.233 0.000 1.134 61 R CA 1.342 57.285 56.100 -0.262 0.000 0.952 61 R CB -1.123 29.072 30.300 -0.175 0.000 0.850 61 R HN 0.415 nan 8.270 nan 0.000 0.433 62 I N 0.899 121.331 120.570 -0.230 0.000 2.226 62 I HA -0.266 3.907 4.170 0.006 0.000 0.245 62 I C 2.276 178.252 176.117 -0.235 0.000 1.100 62 I CA 1.289 62.474 61.300 -0.193 0.000 1.374 62 I CB -0.175 37.726 38.000 -0.166 0.000 1.057 62 I HN 0.075 nan 8.210 nan 0.000 0.413 63 L N -0.889 120.109 121.223 -0.375 0.000 2.168 63 L HA -0.081 4.262 4.340 0.006 0.000 0.203 63 L C 2.216 178.762 176.870 -0.540 0.000 1.078 63 L CA 0.837 55.367 54.840 -0.517 0.000 0.780 63 L CB -0.397 41.195 42.059 -0.778 0.000 0.939 63 L HN 0.319 nan 8.230 nan 0.000 0.451 64 H N -1.917 117.000 119.070 -0.255 0.000 3.017 64 H HA 0.331 4.890 4.556 0.006 0.000 0.255 64 H C 0.504 175.763 175.328 -0.114 0.000 0.990 64 H CA 0.108 56.044 56.048 -0.186 0.000 1.205 64 H CB 0.515 30.123 29.762 -0.257 0.000 1.460 64 H HN 0.007 nan 8.280 nan 0.000 0.478 87 E N 1.269 121.440 120.200 -0.049 0.000 2.481 87 E HA 0.304 4.658 4.350 0.006 0.000 0.198 87 E C 1.869 178.438 176.600 -0.051 0.000 1.027 87 E CA 0.024 56.395 56.400 -0.049 0.000 0.900 87 E CB 0.557 30.226 29.700 -0.053 0.000 0.993 87 E HN 0.424 nan 8.360 nan 0.000 0.482 88 K N 0.933 121.298 120.400 -0.058 0.000 2.074 88 K HA -0.167 4.157 4.320 0.006 0.000 0.209 88 K C 2.093 178.651 176.600 -0.069 0.000 1.048 88 K CA 1.418 57.664 56.287 -0.069 0.000 0.926 88 K CB -0.222 32.224 32.500 -0.090 0.000 0.713 88 K HN 0.171 nan 8.250 nan 0.000 0.444 89 A N 0.972 123.755 122.820 -0.063 0.000 1.972 89 A HA -0.146 4.178 4.320 0.006 0.000 0.219 89 A C 2.108 179.670 177.584 -0.038 0.000 1.169 89 A CA 1.993 53.998 52.037 -0.052 0.000 0.635 89 A CB -0.797 18.177 19.000 -0.044 0.000 0.810 89 A HN 0.317 nan 8.150 nan 0.000 0.446 90 T N -0.282 114.250 114.554 -0.036 0.000 2.951 90 T HA -0.032 4.321 4.350 0.006 0.000 0.268 90 T C 1.728 176.412 174.700 -0.027 0.000 1.073 90 T CA 1.219 63.302 62.100 -0.029 0.000 1.134 90 T CB -0.031 68.817 68.868 -0.032 0.000 0.884 90 T HN 0.438 nan 8.240 nan 0.000 0.479 91 K N 0.908 121.290 120.400 -0.029 0.000 2.305 91 K HA 0.130 4.454 4.320 0.006 0.000 0.199 91 K C 2.251 178.843 176.600 -0.014 0.000 1.047 91 K CA 0.347 56.622 56.287 -0.020 0.000 0.976 91 K CB -0.190 32.299 32.500 -0.018 0.000 0.765 91 K HN 0.241 nan 8.250 nan 0.000 0.474 92 V N 1.613 121.519 119.914 -0.015 0.000 2.332 92 V HA -0.279 3.845 4.120 0.006 0.000 0.248 92 V C 2.504 178.572 176.094 -0.045 0.000 1.055 92 V CA 1.913 64.223 62.300 0.016 0.000 1.038 92 V CB -0.534 31.311 31.823 0.037 0.000 0.651 92 V HN 0.297 nan 8.190 nan 0.000 0.450 93 Q N 0.508 120.277 119.800 -0.052 0.000 2.181 93 Q HA -0.219 4.125 4.340 0.006 0.000 0.205 93 Q C 1.662 177.623 176.000 -0.066 0.000 0.980 93 Q CA 2.075 57.836 55.803 -0.071 0.000 0.862 93 Q CB -0.380 28.345 28.738 -0.021 0.000 0.905 93 Q HN 0.682 nan 8.270 nan 0.000 0.429 94 D N -0.551 119.824 120.400 -0.042 0.000 2.162 94 D HA -0.048 4.595 4.640 0.006 0.000 0.203 94 D C 1.752 178.010 176.300 -0.071 0.000 0.967 94 D CA 0.942 54.927 54.000 -0.025 0.000 0.840 94 D CB -0.102 40.699 40.800 0.001 0.000 0.972 94 D HN 0.354 nan 8.370 nan 0.000 0.482 95 I N 0.788 121.281 120.570 -0.127 0.000 2.315 95 I HA -0.218 3.956 4.170 0.006 0.000 0.248 95 I C 2.074 177.941 176.117 -0.416 0.000 1.117 95 I CA 1.028 62.130 61.300 -0.331 0.000 1.404 95 I CB -0.097 37.736 38.000 -0.279 0.000 1.071 95 I HN -0.051 nan 8.210 nan 0.000 0.419 96 K N 0.714 120.931 120.400 -0.306 0.000 2.148 96 K HA -0.123 4.201 4.320 0.006 0.000 0.204 96 K C 1.714 178.245 176.600 -0.116 0.000 1.050 96 K CA 1.387 57.454 56.287 -0.368 0.000 0.942 96 K CB -0.275 31.747 32.500 -0.797 0.000 0.724 96 K HN 0.440 nan 8.250 nan 0.000 0.446 97 N N 0.823 119.508 118.700 -0.025 0.000 2.142 97 N HA -0.103 4.641 4.740 0.006 0.000 0.186 97 N C 1.467 177.025 175.510 0.081 0.000 1.023 97 N CA 0.883 54.002 53.050 0.116 0.000 0.852 97 N CB -0.066 38.471 38.487 0.084 0.000 0.998 97 N HN 0.264 nan 8.380 nan 0.000 0.424 98 N N 0.709 119.420 118.700 0.019 0.000 2.166 98 N HA -0.132 4.611 4.740 0.006 0.000 0.186 98 N C 1.680 177.253 175.510 0.105 0.000 1.019 98 N CA 0.495 53.596 53.050 0.085 0.000 0.856 98 N CB -0.040 38.537 38.487 0.149 0.000 0.993 98 N HN 0.118 nan 8.380 nan 0.000 0.426 99 L N 2.129 123.359 121.223 0.010 0.000 2.046 99 L HA -0.125 4.218 4.340 0.006 0.000 0.208 99 L C 2.186 179.151 176.870 0.159 0.000 1.077 99 L CA 1.750 56.630 54.840 0.068 0.000 0.747 99 L CB -0.491 41.575 42.059 0.012 0.000 0.896 99 L HN -0.003 nan 8.230 nan 0.000 0.432 100 K N -0.592 119.961 120.400 0.255 0.000 2.031 100 K HA -0.224 4.099 4.320 0.006 0.000 0.205 100 K C 2.150 178.823 176.600 0.122 0.000 1.049 100 K CA 1.503 57.968 56.287 0.297 0.000 0.939 100 K CB -0.195 32.430 32.500 0.208 0.000 0.717 100 K HN 0.482 nan 8.250 nan 0.000 0.438 101 E N -0.010 120.246 120.200 0.093 0.000 2.118 101 E HA -0.221 4.132 4.350 0.006 0.000 0.195 101 E C 1.703 178.350 176.600 0.077 0.000 0.992 101 E CA 1.168 57.608 56.400 0.066 0.000 0.804 101 E CB -0.103 29.642 29.700 0.075 0.000 0.741 101 E HN 0.433 nan 8.360 nan 0.000 0.458 102 A N 0.755 123.628 122.820 0.088 0.000 1.873 102 A HA -0.143 4.181 4.320 0.006 0.000 0.215 102 A C 2.123 179.742 177.584 0.057 0.000 1.186 102 A CA 1.198 53.283 52.037 0.080 0.000 0.616 102 A CB -0.494 18.540 19.000 0.056 0.000 0.823 102 A HN 0.381 nan 8.150 nan 0.000 0.442 103 I N 0.997 121.582 120.570 0.026 0.000 2.252 103 I HA -0.224 3.950 4.170 0.006 0.000 0.245 103 I C 2.445 178.583 176.117 0.035 0.000 1.102 103 I CA 2.065 63.374 61.300 0.015 0.000 1.385 103 I CB -0.380 37.602 38.000 -0.031 0.000 1.064 103 I HN 0.631 nan 8.210 nan 0.000 0.414 104 E N -1.460 118.756 120.200 0.025 0.000 2.204 104 E HA -0.169 4.185 4.350 0.006 0.000 0.194 104 E C 1.788 178.392 176.600 0.007 0.000 0.989 104 E CA 1.574 57.974 56.400 -0.000 0.000 0.824 104 E CB -0.685 28.996 29.700 -0.032 0.000 0.756 104 E HN 0.378 nan 8.360 nan 0.000 0.477 105 T N 1.537 116.118 114.554 0.044 0.000 2.809 105 T HA 0.027 4.380 4.350 0.006 0.000 0.260 105 T C 1.951 176.673 174.700 0.038 0.000 1.039 105 T CA 0.867 63.004 62.100 0.061 0.000 1.141 105 T CB -0.120 68.832 68.868 0.139 0.000 0.869 105 T HN 0.137 nan 8.240 nan 0.000 0.437 106 I N 0.720 121.365 120.570 0.125 0.000 2.142 106 I HA -0.152 4.022 4.170 0.006 0.000 0.240 106 I C 2.499 178.622 176.117 0.010 0.000 1.078 106 I CA 1.009 62.399 61.300 0.151 0.000 1.343 106 I CB -0.489 37.676 38.000 0.276 0.000 1.046 106 I HN 0.060 nan 8.210 nan 0.000 0.405 107 V N 1.077 121.008 119.914 0.030 0.000 2.392 107 V HA -0.309 3.814 4.120 0.006 0.000 0.249 107 V C 2.622 178.684 176.094 -0.053 0.000 1.059 107 V CA 2.098 64.398 62.300 -0.000 0.000 1.051 107 V CB -0.731 31.101 31.823 0.013 0.000 0.658 107 V HN 0.519 nan 8.190 nan 0.000 0.455 108 A N -0.692 122.083 122.820 -0.074 0.000 2.014 108 A HA 0.072 4.396 4.320 0.006 0.000 0.218 108 A C 2.238 179.733 177.584 -0.149 0.000 1.163 108 A CA 1.581 53.562 52.037 -0.094 0.000 0.652 108 A CB -0.417 18.537 19.000 -0.076 0.000 0.808 108 A HN 0.578 nan 8.150 nan 0.000 0.449 109 A N -0.895 121.768 122.820 -0.262 0.000 2.132 109 A HA 0.184 4.507 4.320 0.006 0.000 0.213 109 A C 2.012 179.444 177.584 -0.253 0.000 1.154 109 A CA 0.786 52.589 52.037 -0.391 0.000 0.753 109 A CB -0.479 17.918 19.000 -1.006 0.000 0.826 109 A HN 0.477 nan 8.150 nan 0.000 0.469 110 M N 0.613 120.117 119.600 -0.160 0.000 2.106 110 M HA -0.190 4.293 4.480 0.006 0.000 0.259 110 M C 2.289 178.554 176.300 -0.058 0.000 1.068 110 M CA 2.083 57.336 55.300 -0.077 0.000 1.100 110 M CB -0.509 32.067 32.600 -0.040 0.000 1.351 110 M HN 0.624 nan 8.290 nan 0.000 0.404 111 S N -1.027 114.634 115.700 -0.064 0.000 2.501 111 S HA 0.052 4.525 4.470 0.006 0.000 0.220 111 S C 1.179 175.753 174.600 -0.043 0.000 0.997 111 S CA 0.262 58.434 58.200 -0.047 0.000 0.919 111 S CB -0.480 62.693 63.200 -0.045 0.000 0.778 111 S HN 0.525 nan 8.310 nan 0.000 0.523 112 N N 0.870 119.535 118.700 -0.058 0.000 2.336 112 N HA 0.286 5.029 4.740 0.006 0.000 0.189 112 N C -0.012 175.483 175.510 -0.026 0.000 1.113 112 N CA -0.008 53.016 53.050 -0.044 0.000 0.858 112 N CB 0.240 38.695 38.487 -0.054 0.000 0.970 112 N HN 0.389 nan 8.380 nan 0.000 0.471 113 L N 0.998 122.207 121.223 -0.022 0.000 2.479 113 L HA 0.335 4.678 4.340 0.006 0.000 0.249 113 L C 0.064 176.942 176.870 0.014 0.000 1.178 113 L CA -0.456 54.391 54.840 0.012 0.000 0.811 113 L CB 1.099 43.176 42.059 0.030 0.000 1.187 113 L HN -0.205 nan 8.230 nan 0.000 0.480 114 V N 1.005 120.935 119.914 0.026 0.000 2.445 114 V HA 0.285 4.409 4.120 0.006 0.000 0.283 114 V C -1.907 174.201 176.094 0.022 0.000 1.014 114 V CA -1.149 61.163 62.300 0.019 0.000 0.852 114 V CB 0.974 32.807 31.823 0.018 0.000 1.021 114 V HN 0.684 nan 8.190 nan 0.000 0.435 115 P HA 0.481 nan 4.420 nan 0.000 0.274 115 P C -2.865 174.443 177.300 0.013 0.000 1.237 115 P CA -1.529 61.578 63.100 0.012 0.000 0.793 115 P CB 0.620 32.327 31.700 0.011 0.000 0.977 116 P HA 0.089 nan 4.420 nan 0.000 0.272 116 P C -0.641 176.660 177.300 0.003 0.000 1.223 116 P CA -0.140 62.959 63.100 -0.001 0.000 0.784 116 P CB 0.399 32.093 31.700 -0.009 0.000 0.923 117 V N 2.446 122.361 119.914 0.003 0.000 2.439 117 V HA 0.276 4.400 4.120 0.006 0.000 0.282 117 V C 0.391 176.483 176.094 -0.002 0.000 1.039 117 V CA -0.452 61.853 62.300 0.009 0.000 0.913 117 V CB 1.067 32.905 31.823 0.025 0.000 0.983 117 V HN 0.431 nan 8.190 nan 0.000 0.460 118 E N 3.304 123.502 120.200 -0.003 0.000 2.204 118 E HA 0.504 4.858 4.350 0.006 0.000 0.276 118 E C -0.463 176.130 176.600 -0.012 0.000 0.974 118 E CA -0.688 55.705 56.400 -0.012 0.000 0.815 118 E CB 2.385 32.077 29.700 -0.013 0.000 1.119 118 E HN 0.512 nan 8.360 nan 0.000 0.393 119 L N 1.259 122.470 121.223 -0.021 0.000 2.483 119 L HA 0.018 4.362 4.340 0.006 0.000 0.275 119 L C 1.339 178.198 176.870 -0.019 0.000 1.220 119 L CA 0.175 55.002 54.840 -0.020 0.000 0.833 119 L CB 0.442 42.481 42.059 -0.034 0.000 1.102 119 L HN 0.666 nan 8.230 nan 0.000 0.490 120 A N 2.384 125.195 122.820 -0.016 0.000 2.195 120 A HA 0.135 4.459 4.320 0.006 0.000 0.210 120 A C 0.472 178.049 177.584 -0.012 0.000 1.165 120 A CA 0.285 52.314 52.037 -0.015 0.000 0.806 120 A CB -0.148 18.842 19.000 -0.017 0.000 0.847 120 A HN 0.775 nan 8.150 nan 0.000 0.482 121 N N -0.032 118.660 118.700 -0.012 0.000 2.533 121 N HA 0.200 4.944 4.740 0.006 0.000 0.289 121 N C -2.639 172.862 175.510 -0.015 0.000 1.103 121 N CA -0.980 52.068 53.050 -0.004 0.000 0.877 121 N CB 2.205 40.697 38.487 0.007 0.000 1.419 121 N HN -0.043 nan 8.380 nan 0.000 0.517 122 P HA -0.112 nan 4.420 nan 0.000 0.223 122 P C 0.518 177.786 177.300 -0.054 0.000 1.144 122 P CA 1.208 64.274 63.100 -0.057 0.000 0.783 122 P CB 0.699 32.382 31.700 -0.029 0.000 0.771 123 E N 0.276 120.507 120.200 0.051 0.000 2.077 123 E HA -0.126 4.227 4.350 0.006 0.000 0.193 123 E C 1.960 178.650 176.600 0.151 0.000 0.989 123 E CA 0.938 57.446 56.400 0.180 0.000 0.800 123 E CB -0.866 28.914 29.700 0.133 0.000 0.746 123 E HN 0.278 nan 8.360 nan 0.000 0.452 124 N N 0.614 119.337 118.700 0.039 0.000 2.364 124 N HA -0.178 4.566 4.740 0.006 0.000 0.183 124 N C 1.658 177.137 175.510 -0.052 0.000 1.022 124 N CA 0.827 53.885 53.050 0.013 0.000 0.883 124 N CB -0.077 38.415 38.487 0.007 0.000 0.965 124 N HN 0.151 nan 8.380 nan 0.000 0.438 125 Q N 0.456 120.146 119.800 -0.183 0.000 2.234 125 Q HA -0.068 4.276 4.340 0.006 0.000 0.206 125 Q C 1.309 177.128 176.000 -0.302 0.000 0.980 125 Q CA 1.372 56.997 55.803 -0.296 0.000 0.869 125 Q CB -0.312 28.157 28.738 -0.447 0.000 0.912 125 Q HN 0.288 nan 8.270 nan 0.000 0.436 126 F N -0.335 119.597 119.950 -0.031 0.000 2.206 126 F HA 0.047 4.578 4.527 0.006 0.000 0.298 126 F C 2.160 177.917 175.800 -0.071 0.000 1.090 126 F CA 1.084 59.058 58.000 -0.043 0.000 1.323 126 F CB -0.268 38.701 39.000 -0.052 0.000 1.028 126 F HN 0.053 nan 8.300 nan 0.000 0.492 127 R N 0.009 120.541 120.500 0.055 0.000 2.115 127 R HA -0.069 4.274 4.340 0.006 0.000 0.230 127 R C 2.092 178.418 176.300 0.043 0.000 1.111 127 R CA 1.240 57.299 56.100 -0.069 0.000 0.976 127 R CB -0.749 29.502 30.300 -0.081 0.000 0.870 127 R HN 0.190 nan 8.270 nan 0.000 0.445 128 V N 1.530 121.455 119.914 0.018 0.000 2.295 128 V HA -0.237 3.887 4.120 0.006 0.000 0.246 128 V C 1.768 177.870 176.094 0.013 0.000 1.049 128 V CA 1.826 64.130 62.300 0.007 0.000 1.024 128 V CB -0.428 31.376 31.823 -0.031 0.000 0.648 128 V HN 0.257 nan 8.190 nan 0.000 0.447 129 D N -0.971 119.443 120.400 0.023 0.000 2.144 129 D HA -0.205 4.439 4.640 0.006 0.000 0.199 129 D C 1.957 178.294 176.300 0.061 0.000 0.984 129 D CA 1.678 55.700 54.000 0.036 0.000 0.834 129 D CB -0.123 40.715 40.800 0.064 0.000 0.955 129 D HN 0.599 nan 8.370 nan 0.000 0.465 130 Y N 1.956 122.251 120.300 -0.009 0.000 2.089 130 Y HA -0.228 4.326 4.550 0.006 0.000 0.282 130 Y C 2.224 178.144 175.900 0.034 0.000 1.139 130 Y CA 1.268 59.376 58.100 0.015 0.000 1.123 130 Y CB -0.421 38.018 38.460 -0.035 0.000 0.980 130 Y HN -0.156 nan 8.280 nan 0.000 0.493 131 I N 0.650 121.164 120.570 -0.094 0.000 2.151 131 I HA -0.352 3.822 4.170 0.006 0.000 0.243 131 I C 2.501 178.498 176.117 -0.201 0.000 1.080 131 I CA 1.720 62.920 61.300 -0.166 0.000 1.339 131 I CB -1.567 36.425 38.000 -0.015 0.000 1.039 131 I HN 0.393 nan 8.210 nan 0.000 0.409 132 L N 0.207 121.356 121.223 -0.123 0.000 2.141 132 L HA -0.174 4.170 4.340 0.006 0.000 0.209 132 L C 2.749 179.543 176.870 -0.127 0.000 1.094 132 L CA 1.426 56.202 54.840 -0.107 0.000 0.763 132 L CB -0.666 41.354 42.059 -0.065 0.000 0.908 132 L HN 0.305 nan 8.230 nan 0.000 0.437 133 S N 0.501 116.115 115.700 -0.142 0.000 2.382 133 S HA -0.121 4.352 4.470 0.006 0.000 0.228 133 S C 1.605 176.107 174.600 -0.165 0.000 1.027 133 S CA 1.402 59.529 58.200 -0.122 0.000 0.991 133 S CB -0.218 62.934 63.200 -0.081 0.000 0.823 133 S HN 0.329 nan 8.310 nan 0.000 0.469 134 V N -0.802 118.938 119.914 -0.289 0.000 3.342 134 V HA 0.416 4.539 4.120 0.006 0.000 0.322 134 V C 1.692 177.559 176.094 -0.379 0.000 1.370 134 V CA 0.455 62.569 62.300 -0.310 0.000 1.170 134 V CB -0.732 30.855 31.823 -0.394 0.000 1.101 134 V HN 0.499 nan 8.190 nan 0.000 0.442 135 M N 1.595 121.035 119.600 -0.267 0.000 2.066 135 M HA -0.051 4.432 4.480 0.006 0.000 0.259 135 M C 1.232 177.413 176.300 -0.197 0.000 1.074 135 M CA 1.940 57.103 55.300 -0.227 0.000 1.114 135 M CB -0.040 32.474 32.600 -0.144 0.000 1.306 135 M HN 0.452 nan 8.290 nan 0.000 0.411 136 N N 1.087 119.706 118.700 -0.135 0.000 2.466 136 N HA 0.137 4.881 4.740 0.006 0.000 0.251 136 N C -1.079 174.382 175.510 -0.082 0.000 1.164 136 N CA 0.054 53.047 53.050 -0.096 0.000 0.888 136 N CB 0.155 38.605 38.487 -0.061 0.000 1.177 136 N HN 0.127 nan 8.380 nan 0.000 0.498 137 V N 1.868 121.714 119.914 -0.112 0.000 2.461 137 V HA 0.139 4.262 4.120 0.006 0.000 0.275 137 V C -1.029 175.049 176.094 -0.026 0.000 1.047 137 V CA -1.112 61.159 62.300 -0.048 0.000 0.955 137 V CB 1.381 33.207 31.823 0.004 0.000 0.988 137 V HN 0.097 nan 8.190 nan 0.000 0.471 138 P HA -0.082 nan 4.420 nan 0.000 0.199 138 P C -0.115 177.206 177.300 0.034 0.000 1.085 138 P CA 0.806 63.912 63.100 0.010 0.000 0.924 138 P CB 0.047 31.753 31.700 0.010 0.000 0.736 139 D N -0.643 119.779 120.400 0.037 0.000 2.470 139 D HA 0.177 4.821 4.640 0.006 0.000 0.226 139 D C -0.700 175.627 176.300 0.046 0.000 1.196 139 D CA -0.131 53.895 54.000 0.044 0.000 0.979 139 D CB -0.935 39.877 40.800 0.020 0.000 1.059 139 D HN -0.016 nan 8.370 nan 0.000 0.515 140 F N 2.259 122.129 119.950 -0.133 0.000 2.421 140 F HA 0.149 4.680 4.527 0.006 0.000 0.358 140 F C 0.886 176.573 175.800 -0.190 0.000 1.115 140 F CA -1.258 56.570 58.000 -0.288 0.000 1.160 140 F CB 0.844 39.489 39.000 -0.592 0.000 1.123 140 F HN 0.215 nan 8.300 nan 0.000 0.508 141 D N 3.612 123.680 120.400 -0.553 0.000 2.363 141 D HA -0.078 4.566 4.640 0.006 0.000 0.226 141 D C 0.121 176.320 176.300 -0.168 0.000 1.020 141 D CA 0.265 54.108 54.000 -0.261 0.000 0.892 141 D CB -0.691 39.986 40.800 -0.205 0.000 0.900 141 D HN 0.395 nan 8.370 nan 0.000 0.531 142 F N -0.361 119.133 119.950 -0.759 0.000 2.695 142 F HA -0.174 4.356 4.527 0.006 0.000 0.305 142 F C -1.843 173.901 175.800 -0.095 0.000 1.044 142 F CA -0.340 57.406 58.000 -0.424 0.000 1.049 142 F CB -1.850 37.087 39.000 -0.106 0.000 1.267 142 F HN 0.126 nan 8.300 nan 0.000 0.828 143 P HA 0.060 nan 4.420 nan 0.000 0.272 143 P C -1.737 175.737 177.300 0.291 0.000 1.230 143 P CA -1.047 62.111 63.100 0.096 0.000 0.788 143 P CB 0.665 32.373 31.700 0.013 0.000 0.949 144 P HA -0.152 nan 4.420 nan 0.000 0.223 144 P C 0.865 178.271 177.300 0.177 0.000 1.144 144 P CA 1.423 64.674 63.100 0.251 0.000 0.783 144 P CB 0.121 31.875 31.700 0.091 0.000 0.771 145 E N -0.437 119.793 120.200 0.050 0.000 2.072 145 E HA -0.140 4.214 4.350 0.006 0.000 0.190 145 E C 1.862 178.273 176.600 -0.315 0.000 0.982 145 E CA 0.678 56.936 56.400 -0.236 0.000 0.803 145 E CB -1.104 28.417 29.700 -0.298 0.000 0.755 145 E HN 0.197 nan 8.360 nan 0.000 0.453 146 F N 0.637 120.542 119.950 -0.075 0.000 2.120 146 F HA -0.300 4.231 4.527 0.006 0.000 0.300 146 F C 1.614 177.405 175.800 -0.015 0.000 1.095 146 F CA 1.572 59.621 58.000 0.082 0.000 1.249 146 F CB -0.235 38.865 39.000 0.167 0.000 0.995 146 F HN -0.000 nan 8.300 nan 0.000 0.480 147 Y N 0.553 120.907 120.300 0.089 0.000 2.314 147 Y HA -0.107 4.446 4.550 0.005 0.000 0.293 147 Y C 2.358 178.198 175.900 -0.101 0.000 1.129 147 Y CA 1.476 59.562 58.100 -0.023 0.000 1.201 147 Y CB -0.671 37.841 38.460 0.086 0.000 0.999 147 Y HN 0.186 nan 8.280 nan 0.000 0.541 148 E N -0.809 119.391 120.200 -0.001 0.000 2.046 148 E HA -0.185 4.169 4.350 0.006 0.000 0.190 148 E C 1.857 178.449 176.600 -0.013 0.000 0.982 148 E CA 1.231 57.602 56.400 -0.048 0.000 0.800 148 E CB -0.230 29.385 29.700 -0.141 0.000 0.756 148 E HN 0.534 nan 8.360 nan 0.000 0.449 149 H N 0.560 119.585 119.070 -0.075 0.000 2.353 149 H HA -0.027 4.532 4.556 0.006 0.000 0.300 149 H C 2.097 177.379 175.328 -0.076 0.000 1.090 149 H CA 1.308 57.311 56.048 -0.076 0.000 1.327 149 H CB -0.623 29.078 29.762 -0.101 0.000 1.383 149 H HN 0.218 nan 8.280 nan 0.000 0.508 150 A N 1.170 123.941 122.820 -0.083 0.000 1.877 150 A HA -0.213 4.111 4.320 0.006 0.000 0.216 150 A C 2.406 180.005 177.584 0.025 0.000 1.186 150 A CA 1.948 53.899 52.037 -0.143 0.000 0.620 150 A CB -0.465 18.294 19.000 -0.402 0.000 0.822 150 A HN 0.398 nan 8.150 nan 0.000 0.443 151 K N -0.383 120.047 120.400 0.049 0.000 2.097 151 K HA -0.080 4.244 4.320 0.006 0.000 0.206 151 K C 2.119 178.803 176.600 0.141 0.000 1.049 151 K CA 1.207 57.569 56.287 0.125 0.000 0.933 151 K CB -0.322 32.236 32.500 0.096 0.000 0.717 151 K HN 0.373 nan 8.250 nan 0.000 0.442 152 A N 1.330 124.215 122.820 0.108 0.000 1.877 152 A HA -0.125 4.199 4.320 0.006 0.000 0.216 152 A C 2.112 179.750 177.584 0.091 0.000 1.186 152 A CA 1.340 53.432 52.037 0.092 0.000 0.620 152 A CB -0.655 18.405 19.000 0.099 0.000 0.822 152 A HN 0.310 nan 8.150 nan 0.000 0.443 153 L N -1.858 119.432 121.223 0.112 0.000 2.046 153 L HA -0.207 4.137 4.340 0.006 0.000 0.208 153 L C 2.576 179.544 176.870 0.163 0.000 1.077 153 L CA 1.426 56.334 54.840 0.113 0.000 0.747 153 L CB -0.510 41.617 42.059 0.114 0.000 0.896 153 L HN 0.771 nan 8.230 nan 0.000 0.432 154 W N 1.431 122.722 121.300 -0.015 0.000 2.468 154 W HA -0.174 4.488 4.660 0.005 0.000 0.262 154 W C 1.380 177.885 176.519 -0.024 0.000 1.241 154 W CA 1.108 58.435 57.345 -0.029 0.000 1.232 154 W CB 0.210 29.645 29.460 -0.042 0.000 1.124 154 W HN 0.303 nan 8.180 nan 0.000 0.597 155 E N -0.359 119.782 120.200 -0.098 0.000 2.481 155 E HA -0.040 4.314 4.350 0.006 0.000 0.198 155 E C 0.246 176.758 176.600 -0.148 0.000 1.027 155 E CA -0.211 56.071 56.400 -0.196 0.000 0.900 155 E CB 0.059 29.709 29.700 -0.083 0.000 0.993 155 E HN 0.065 nan 8.360 nan 0.000 0.482 156 D N 1.310 121.652 120.400 -0.096 0.000 2.304 156 D HA -0.027 4.617 4.640 0.006 0.000 0.250 156 D C 0.823 177.069 176.300 -0.090 0.000 1.107 156 D CA 0.044 54.007 54.000 -0.062 0.000 0.885 156 D CB 1.181 41.972 40.800 -0.015 0.000 1.192 156 D HN -0.091 nan 8.370 nan 0.000 0.436 157 E N 2.754 122.912 120.200 -0.070 0.000 2.110 157 E HA -0.102 4.251 4.350 0.006 0.000 0.193 157 E C 1.860 178.441 176.600 -0.032 0.000 0.988 157 E CA 0.833 57.195 56.400 -0.063 0.000 0.804 157 E CB -0.495 29.179 29.700 -0.045 0.000 0.745 157 E HN 0.744 nan 8.360 nan 0.000 0.458 158 G N 1.274 110.065 108.800 -0.016 0.000 2.421 158 G HA2 -0.226 3.738 3.960 0.006 0.000 0.216 158 G HA3 -0.226 3.738 3.960 0.006 0.000 0.216 158 G C 1.853 176.770 174.900 0.028 0.000 1.171 158 G CA 1.045 46.148 45.100 0.005 0.000 0.775 158 G HN 0.214 nan 8.290 nan 0.000 0.543 159 V N 0.496 120.427 119.914 0.030 0.000 2.407 159 V HA -0.141 3.983 4.120 0.006 0.000 0.248 159 V C 2.769 178.931 176.094 0.113 0.000 1.055 159 V CA 2.124 64.474 62.300 0.084 0.000 1.049 159 V CB -0.437 31.445 31.823 0.099 0.000 0.662 159 V HN 0.379 nan 8.190 nan 0.000 0.455 160 R N 0.026 120.522 120.500 -0.006 0.000 2.090 160 R HA -0.072 4.271 4.340 0.006 0.000 0.228 160 R C 2.276 178.638 176.300 0.104 0.000 1.110 160 R CA 1.376 57.449 56.100 -0.045 0.000 0.973 160 R CB -0.380 29.779 30.300 -0.235 0.000 0.869 160 R HN 0.485 nan 8.270 nan 0.000 0.440 161 A N 0.039 122.900 122.820 0.069 0.000 1.969 161 A HA -0.182 4.141 4.320 0.006 0.000 0.218 161 A C 2.369 180.026 177.584 0.123 0.000 1.169 161 A CA 1.400 53.485 52.037 0.079 0.000 0.635 161 A CB -1.041 17.986 19.000 0.045 0.000 0.810 161 A HN 0.620 nan 8.150 nan 0.000 0.445 162 C N -1.722 117.671 119.300 0.156 0.000 2.435 162 C HA -0.096 4.368 4.460 0.006 0.000 0.279 162 C C 2.407 177.583 174.990 0.311 0.000 1.321 162 C CA 1.165 60.304 59.018 0.203 0.000 1.752 162 C CB -1.440 26.403 27.740 0.172 0.000 1.959 162 C HN 0.703 nan 8.230 nan 0.000 0.500 163 Y N 1.829 122.255 120.300 0.209 0.000 2.242 163 Y HA -0.057 4.496 4.550 0.005 0.000 0.291 163 Y C 2.349 178.331 175.900 0.136 0.000 1.137 163 Y CA 1.989 60.229 58.100 0.234 0.000 1.181 163 Y CB -0.445 38.198 38.460 0.305 0.000 0.989 163 Y HN 0.340 nan 8.280 nan 0.000 0.527 164 E N 0.608 120.826 120.200 0.030 0.000 2.118 164 E HA -0.194 4.160 4.350 0.006 0.000 0.195 164 E C 1.433 177.965 176.600 -0.112 0.000 0.992 164 E CA 1.321 57.679 56.400 -0.071 0.000 0.804 164 E CB -0.264 29.451 29.700 0.025 0.000 0.741 164 E HN 0.535 nan 8.360 nan 0.000 0.458 165 R N 1.152 121.637 120.500 -0.025 0.000 2.752 165 R HA 0.090 4.434 4.340 0.006 0.000 0.279 165 R C 1.717 177.962 176.300 -0.092 0.000 1.212 165 R CA 0.188 56.281 56.100 -0.012 0.000 1.169 165 R CB -0.012 30.336 30.300 0.079 0.000 1.286 165 R HN 0.055 nan 8.270 nan 0.000 0.564 166 S N 0.576 116.089 115.700 -0.311 0.000 2.507 166 S HA -0.149 4.324 4.470 0.006 0.000 0.235 166 S C 1.524 175.695 174.600 -0.715 0.000 0.988 166 S CA 0.866 58.611 58.200 -0.758 0.000 0.944 166 S CB -0.269 62.562 63.200 -0.616 0.000 0.762 166 S HN 0.498 nan 8.310 nan 0.000 0.526 167 N N 1.595 120.063 118.700 -0.388 0.000 2.459 167 N HA -0.101 4.642 4.740 0.006 0.000 0.181 167 N C 1.100 176.498 175.510 -0.187 0.000 1.046 167 N CA 0.843 53.726 53.050 -0.277 0.000 0.904 167 N CB -0.330 38.029 38.487 -0.213 0.000 0.964 167 N HN 0.592 nan 8.380 nan 0.000 0.444 168 E N -0.235 119.880 120.200 -0.141 0.000 2.358 168 E HA -0.044 4.309 4.350 0.006 0.000 0.195 168 E C 0.015 176.695 176.600 0.133 0.000 1.010 168 E CA 0.671 57.094 56.400 0.037 0.000 0.856 168 E CB -0.010 29.771 29.700 0.134 0.000 0.795 168 E HN 0.620 nan 8.360 nan 0.000 0.504 169 Y N -1.941 118.360 120.300 0.001 0.000 3.048 169 Y HA 0.480 5.034 4.550 0.007 0.000 0.305 169 Y C -0.500 175.404 175.900 0.007 0.000 1.538 169 Y CA -1.461 56.644 58.100 0.009 0.000 1.082 169 Y CB 0.458 38.929 38.460 0.017 0.000 1.388 169 Y HN -0.387 nan 8.280 nan 0.000 0.557 170 Q N 1.738 121.669 119.800 0.220 0.000 2.400 170 Q HA 0.475 4.819 4.340 0.006 0.000 0.255 170 Q C -1.765 174.309 176.000 0.124 0.000 1.008 170 Q CA -0.374 55.486 55.803 0.095 0.000 0.841 170 Q CB 1.948 30.744 28.738 0.096 0.000 1.220 170 Q HN 0.702 nan 8.270 nan 0.000 0.474 171 L N 3.640 124.868 121.223 0.008 0.000 2.408 171 L HA 0.510 4.853 4.340 0.006 0.000 0.268 171 L C -0.393 176.502 176.870 0.042 0.000 0.986 171 L CA -0.806 54.071 54.840 0.061 0.000 0.820 171 L CB 1.580 43.659 42.059 0.032 0.000 1.303 171 L HN 0.576 nan 8.230 nan 0.000 0.411 172 I N 0.272 120.889 120.570 0.078 0.000 2.892 172 I HA 0.141 4.315 4.170 0.006 0.000 0.287 172 I C 0.208 176.361 176.117 0.060 0.000 1.205 172 I CA -0.104 61.237 61.300 0.069 0.000 1.409 172 I CB 0.431 38.488 38.000 0.095 0.000 1.367 172 I HN 0.613 nan 8.210 nan 0.000 0.597 173 D N 3.301 123.720 120.400 0.032 0.000 2.183 173 D HA -0.091 4.552 4.640 0.006 0.000 0.203 173 D C 1.869 178.162 176.300 -0.012 0.000 0.969 173 D CA 1.512 55.518 54.000 0.010 0.000 0.842 173 D CB -0.009 40.782 40.800 -0.016 0.000 0.957 173 D HN 0.884 nan 8.370 nan 0.000 0.484 174 C N 0.200 119.478 119.300 -0.038 0.000 2.551 174 C HA 0.606 5.069 4.460 0.006 0.000 0.284 174 C C 2.400 177.330 174.990 -0.101 0.000 1.329 174 C CA -0.482 58.429 59.018 -0.178 0.000 1.683 174 C CB -1.059 26.515 27.740 -0.278 0.000 1.730 174 C HN 0.128 nan 8.230 nan 0.000 0.591 175 A N 1.491 124.323 122.820 0.020 0.000 1.836 175 A HA -0.282 4.042 4.320 0.006 0.000 0.215 175 A C 2.379 179.860 177.584 -0.170 0.000 1.214 175 A CA 2.102 54.136 52.037 -0.005 0.000 0.636 175 A CB -1.203 17.851 19.000 0.089 0.000 0.847 175 A HN 0.675 nan 8.150 nan 0.000 0.451 176 Q N -2.180 117.532 119.800 -0.146 0.000 2.197 176 Q HA -0.266 4.077 4.340 0.006 0.000 0.207 176 Q C 1.888 177.836 176.000 -0.087 0.000 0.984 176 Q CA 2.285 57.973 55.803 -0.192 0.000 0.869 176 Q CB -0.301 28.474 28.738 0.062 0.000 0.906 176 Q HN 0.793 nan 8.270 nan 0.000 0.426 177 Y N -0.336 119.843 120.300 -0.201 0.000 2.133 177 Y HA -0.225 4.328 4.550 0.005 0.000 0.287 177 Y C 1.528 177.320 175.900 -0.180 0.000 1.134 177 Y CA 1.746 59.708 58.100 -0.230 0.000 1.133 177 Y CB -0.310 37.910 38.460 -0.400 0.000 0.987 177 Y HN 0.111 nan 8.280 nan 0.000 0.502 178 F N -0.081 119.863 119.950 -0.010 0.000 2.206 178 F HA -0.114 4.417 4.527 0.008 0.000 0.298 178 F C 2.113 177.768 175.800 -0.242 0.000 1.090 178 F CA 0.987 58.920 58.000 -0.113 0.000 1.323 178 F CB -1.042 37.954 39.000 -0.006 0.000 1.028 178 F HN 0.051 nan 8.300 nan 0.000 0.492 179 L N -0.532 120.551 121.223 -0.233 0.000 2.201 179 L HA -0.163 4.181 4.340 0.006 0.000 0.212 179 L C 1.531 178.184 176.870 -0.361 0.000 1.105 179 L CA 0.942 55.428 54.840 -0.590 0.000 0.775 179 L CB -0.506 40.612 42.059 -1.567 0.000 0.913 179 L HN -0.015 nan 8.230 nan 0.000 0.440 180 D N 0.590 120.894 120.400 -0.160 0.000 2.355 180 D HA -0.054 4.590 4.640 0.006 0.000 0.218 180 D C 0.909 177.193 176.300 -0.028 0.000 1.004 180 D CA 0.750 54.772 54.000 0.036 0.000 0.880 180 D CB 0.202 41.027 40.800 0.042 0.000 0.911 180 D HN 0.457 nan 8.370 nan 0.000 0.528 181 K N 0.070 120.420 120.400 -0.084 0.000 3.309 181 K HA 0.291 4.614 4.320 0.006 0.000 0.187 181 K C 0.573 177.134 176.600 -0.065 0.000 1.085 181 K CA -0.133 56.106 56.287 -0.080 0.000 0.867 181 K CB -0.014 32.401 32.500 -0.141 0.000 0.846 181 K HN -0.087 nan 8.250 nan 0.000 0.522 182 I N 0.838 121.393 120.570 -0.026 0.000 2.439 182 I HA -0.206 3.967 4.170 0.006 0.000 0.251 182 I C 1.363 177.462 176.117 -0.031 0.000 1.139 182 I CA 0.987 62.294 61.300 0.012 0.000 1.438 182 I CB -0.095 37.947 38.000 0.071 0.000 1.085 182 I HN 0.384 nan 8.210 nan 0.000 0.427 183 D N 0.833 121.210 120.400 -0.038 0.000 2.144 183 D HA -0.131 4.513 4.640 0.006 0.000 0.199 183 D C 2.351 178.581 176.300 -0.118 0.000 0.984 183 D CA 1.233 55.194 54.000 -0.066 0.000 0.834 183 D CB -0.030 40.751 40.800 -0.031 0.000 0.955 183 D HN 0.216 nan 8.370 nan 0.000 0.465 184 V N 1.603 121.447 119.914 -0.116 0.000 2.427 184 V HA -0.177 3.947 4.120 0.006 0.000 0.248 184 V C 2.436 178.336 176.094 -0.323 0.000 1.051 184 V CA 1.057 63.285 62.300 -0.120 0.000 1.048 184 V CB -0.252 31.542 31.823 -0.048 0.000 0.666 184 V HN 0.177 nan 8.190 nan 0.000 0.456 185 I N 0.602 120.869 120.570 -0.506 0.000 2.876 185 I HA -0.150 4.023 4.170 0.006 0.000 0.264 185 I C 2.456 178.208 176.117 -0.610 0.000 1.204 185 I CA 1.031 61.800 61.300 -0.885 0.000 1.485 185 I CB -0.384 37.216 38.000 -0.666 0.000 1.103 185 I HN 0.405 nan 8.210 nan 0.000 0.446 186 K N 0.892 120.944 120.400 -0.581 0.000 2.211 186 K HA -0.085 4.239 4.320 0.006 0.000 0.203 186 K C 0.662 176.968 176.600 -0.490 0.000 1.050 186 K CA 0.629 56.364 56.287 -0.919 0.000 0.945 186 K CB -0.249 31.732 32.500 -0.864 0.000 0.732 186 K HN 0.213 nan 8.250 nan 0.000 0.451 187 Q N 2.484 122.119 119.800 -0.275 0.000 2.286 187 Q HA -0.070 4.274 4.340 0.006 0.000 0.290 187 Q C 0.261 176.220 176.000 -0.068 0.000 1.049 187 Q CA 0.612 56.340 55.803 -0.125 0.000 0.923 187 Q CB 0.749 29.461 28.738 -0.042 0.000 1.183 187 Q HN 0.502 nan 8.270 nan 0.000 0.383 188 D N 1.462 121.831 120.400 -0.051 0.000 2.363 188 D HA -0.145 4.499 4.640 0.006 0.000 0.220 188 D C 0.423 176.731 176.300 0.012 0.000 0.994 188 D CA 0.622 54.611 54.000 -0.019 0.000 0.890 188 D CB 0.010 40.797 40.800 -0.023 0.000 0.906 188 D HN 0.637 nan 8.370 nan 0.000 0.530 189 D N -0.727 119.685 120.400 0.020 0.000 2.388 189 D HA -0.087 4.557 4.640 0.006 0.000 0.221 189 D C 0.003 176.331 176.300 0.047 0.000 1.133 189 D CA -0.822 53.189 54.000 0.018 0.000 0.831 189 D CB -0.737 40.065 40.800 0.004 0.000 0.962 189 D HN 0.123 nan 8.370 nan 0.000 0.502 190 Y N 1.950 122.214 120.300 -0.060 0.000 2.632 190 Y HA 0.200 4.753 4.550 0.005 0.000 0.329 190 Y C -0.709 175.165 175.900 -0.042 0.000 1.174 190 Y CA -0.411 57.655 58.100 -0.056 0.000 1.469 190 Y CB 0.946 39.360 38.460 -0.076 0.000 1.242 190 Y HN -0.109 nan 8.280 nan 0.000 0.540 191 V N 10.013 129.603 119.914 -0.541 0.000 2.349 191 V HA 0.443 4.567 4.120 0.006 0.000 0.284 191 V C -2.479 173.192 176.094 -0.704 0.000 1.014 191 V CA -2.482 59.500 62.300 -0.530 0.000 0.826 191 V CB 1.043 32.728 31.823 -0.230 0.000 1.009 191 V HN 0.778 nan 8.190 nan 0.000 0.431 192 P HA 0.133 nan 4.420 nan 0.000 0.260 192 P C 0.042 177.248 177.300 -0.157 0.000 1.185 192 P CA 0.478 63.313 63.100 -0.442 0.000 0.763 192 P CB 0.362 31.918 31.700 -0.240 0.000 0.776 193 S N 2.000 117.687 115.700 -0.021 0.000 2.626 193 S HA 0.095 4.568 4.470 0.006 0.000 0.257 193 S C 0.870 175.489 174.600 0.031 0.000 1.288 193 S CA -0.168 58.045 58.200 0.021 0.000 0.980 193 S CB 0.501 63.752 63.200 0.084 0.000 0.975 193 S HN 0.297 nan 8.310 nan 0.000 0.577 194 D N -0.017 120.393 120.400 0.017 0.000 2.183 194 D HA -0.021 4.622 4.640 0.006 0.000 0.203 194 D C 1.909 178.216 176.300 0.012 0.000 0.969 194 D CA 1.031 55.031 54.000 -0.000 0.000 0.842 194 D CB -0.384 40.402 40.800 -0.023 0.000 0.957 194 D HN 0.646 nan 8.370 nan 0.000 0.484 195 Q N 0.697 120.521 119.800 0.040 0.000 2.224 195 Q HA -0.105 4.238 4.340 0.006 0.000 0.203 195 Q C 1.030 177.046 176.000 0.026 0.000 0.970 195 Q CA 1.221 57.033 55.803 0.014 0.000 0.865 195 Q CB -0.014 28.765 28.738 0.068 0.000 0.922 195 Q HN 0.121 nan 8.270 nan 0.000 0.445 196 D N -0.440 120.074 120.400 0.190 0.000 2.123 196 D HA -0.099 4.545 4.640 0.006 0.000 0.200 196 D C 1.718 178.159 176.300 0.236 0.000 0.976 196 D CA 0.924 55.138 54.000 0.357 0.000 0.831 196 D CB -0.090 40.961 40.800 0.418 0.000 0.974 196 D HN 0.308 nan 8.370 nan 0.000 0.469 197 L N 0.278 121.571 121.223 0.117 0.000 2.131 197 L HA -0.105 4.239 4.340 0.006 0.000 0.210 197 L C 2.463 179.353 176.870 0.033 0.000 1.092 197 L CA 0.542 55.422 54.840 0.067 0.000 0.759 197 L CB -0.264 41.803 42.059 0.014 0.000 0.903 197 L HN 0.041 nan 8.230 nan 0.000 0.435 198 L N -0.906 120.309 121.223 -0.012 0.000 2.072 198 L HA -0.100 4.244 4.340 0.006 0.000 0.205 198 L C 2.844 179.664 176.870 -0.084 0.000 1.079 198 L CA 0.713 55.518 54.840 -0.059 0.000 0.752 198 L CB -0.415 41.587 42.059 -0.094 0.000 0.906 198 L HN 0.206 nan 8.230 nan 0.000 0.436 199 R N -0.119 120.290 120.500 -0.152 0.000 2.115 199 R HA -0.060 4.284 4.340 0.006 0.000 0.230 199 R C 1.012 177.307 176.300 -0.009 0.000 1.111 199 R CA 0.317 56.258 56.100 -0.266 0.000 0.976 199 R CB -1.235 28.616 30.300 -0.749 0.000 0.870 199 R HN 0.334 nan 8.270 nan 0.000 0.445 200 C N 3.777 123.211 119.300 0.222 0.000 2.517 200 C HA 0.055 4.519 4.460 0.006 0.000 0.403 200 C C 0.960 176.047 174.990 0.161 0.000 1.467 200 C CA -0.512 58.693 59.018 0.312 0.000 1.542 200 C CB -0.650 27.226 27.740 0.227 0.000 2.482 200 C HN 0.220 nan 8.230 nan 0.000 0.610 201 R N 4.881 125.486 120.500 0.175 0.000 2.346 201 R HA 0.719 5.062 4.340 0.006 0.000 0.311 201 R C -1.512 174.845 176.300 0.095 0.000 0.983 201 R CA -0.215 55.950 56.100 0.109 0.000 0.880 201 R CB 1.351 31.712 30.300 0.103 0.000 1.100 201 R HN 0.685 nan 8.270 nan 0.000 0.453 202 V N 5.317 125.277 119.914 0.077 0.000 2.932 202 V HA 0.269 4.393 4.120 0.006 0.000 0.307 202 V C -0.467 175.674 176.094 0.078 0.000 1.147 202 V CA -0.994 61.349 62.300 0.073 0.000 0.951 202 V CB 2.194 34.056 31.823 0.064 0.000 1.031 202 V HN 0.691 nan 8.190 nan 0.000 0.426 203 L N 3.312 124.582 121.223 0.079 0.000 2.439 203 L HA 0.509 4.853 4.340 0.006 0.000 0.269 203 L C 0.390 177.328 176.870 0.114 0.000 1.179 203 L CA 1.112 56.002 54.840 0.084 0.000 0.828 203 L CB 1.313 43.414 42.059 0.071 0.000 1.106 203 L HN 0.813 nan 8.230 nan 0.000 0.467 204 T N 2.916 117.536 114.554 0.111 0.000 2.770 204 T HA 0.469 4.823 4.350 0.006 0.000 0.283 204 T C -0.490 174.243 174.700 0.056 0.000 0.988 204 T CA -0.437 61.744 62.100 0.135 0.000 0.957 204 T CB 0.776 69.708 68.868 0.106 0.000 0.930 204 T HN 0.672 nan 8.240 nan 0.000 0.443 205 S N 1.982 117.711 115.700 0.049 0.000 2.539 205 S HA 0.815 5.289 4.470 0.006 0.000 0.235 205 S C 0.204 174.739 174.600 -0.108 0.000 1.326 205 S CA -0.372 57.825 58.200 -0.005 0.000 1.183 205 S CB 0.743 63.972 63.200 0.048 0.000 1.073 205 S HN 1.307 nan 8.310 nan 0.000 0.480 206 G N 2.000 110.656 108.800 -0.239 0.000 2.315 206 G HA2 0.163 4.127 3.960 0.006 0.000 0.296 206 G HA3 0.163 4.127 3.960 0.006 0.000 0.296 206 G C -1.606 172.964 174.900 -0.550 0.000 1.289 206 G CA -0.813 44.095 45.100 -0.320 0.000 0.996 206 G HN 0.808 nan 8.290 nan 0.000 0.487 207 I N 0.311 120.610 120.570 -0.452 0.000 2.406 207 I HA 0.568 4.741 4.170 0.006 0.000 0.290 207 I C -0.957 175.014 176.117 -0.243 0.000 0.999 207 I CA -0.608 60.504 61.300 -0.314 0.000 1.124 207 I CB 1.553 39.541 38.000 -0.021 0.000 1.289 207 I HN 0.246 nan 8.210 nan 0.000 0.441 208 F N 3.851 123.836 119.950 0.059 0.000 2.467 208 F HA 0.416 4.947 4.527 0.005 0.000 0.336 208 F C 0.367 176.101 175.800 -0.110 0.000 1.123 208 F CA -1.245 56.748 58.000 -0.012 0.000 0.964 208 F CB 1.381 40.369 39.000 -0.020 0.000 1.136 208 F HN 0.420 nan 8.300 nan 0.000 0.447 209 E N 1.572 121.773 120.200 0.002 0.000 2.174 209 E HA 0.510 4.863 4.350 0.006 0.000 0.282 209 E C -1.138 175.321 176.600 -0.234 0.000 0.992 209 E CA -0.311 55.883 56.400 -0.342 0.000 0.803 209 E CB 0.980 30.456 29.700 -0.372 0.000 1.090 209 E HN 0.622 nan 8.360 nan 0.000 0.396 210 T N 4.965 119.365 114.554 -0.256 0.000 2.847 210 T HA 0.322 4.676 4.350 0.006 0.000 0.291 210 T C -0.758 173.945 174.700 0.004 0.000 0.998 210 T CA -0.802 61.253 62.100 -0.075 0.000 0.967 210 T CB 1.001 69.877 68.868 0.015 0.000 0.954 210 T HN 0.333 nan 8.240 nan 0.000 0.441 211 K N 2.976 123.393 120.400 0.028 0.000 2.130 211 K HA 0.802 5.126 4.320 0.006 0.000 0.268 211 K C -0.725 176.053 176.600 0.297 0.000 0.983 211 K CA -0.776 55.578 56.287 0.112 0.000 0.893 211 K CB 1.284 33.801 32.500 0.029 0.000 1.066 211 K HN 0.663 nan 8.250 nan 0.000 0.450 212 F N -1.651 118.385 119.950 0.143 0.000 2.807 212 F HA 0.351 4.881 4.527 0.006 0.000 0.316 212 F C -1.841 174.063 175.800 0.174 0.000 1.162 212 F CA -1.188 56.880 58.000 0.113 0.000 0.910 212 F CB 1.301 40.334 39.000 0.056 0.000 1.314 212 F HN 0.313 nan 8.300 nan 0.000 0.454 213 Q N 1.299 121.308 119.800 0.347 0.000 2.375 213 Q HA 0.760 5.104 4.340 0.006 0.000 0.271 213 Q C -1.752 174.372 176.000 0.206 0.000 1.074 213 Q CA -1.386 54.553 55.803 0.226 0.000 0.808 213 Q CB 3.449 32.268 28.738 0.134 0.000 1.327 213 Q HN 0.623 nan 8.270 nan 0.000 0.441 214 V N 2.133 122.148 119.914 0.168 0.000 2.445 214 V HA 0.183 4.307 4.120 0.006 0.000 0.283 214 V C -0.973 175.174 176.094 0.089 0.000 1.014 214 V CA -0.732 61.582 62.300 0.024 0.000 0.852 214 V CB 1.352 33.096 31.823 -0.131 0.000 1.021 214 V HN 0.862 nan 8.190 nan 0.000 0.435 215 D N 3.545 123.980 120.400 0.059 0.000 2.739 215 D HA -0.171 4.473 4.640 0.006 0.000 0.240 215 D C 0.813 177.140 176.300 0.045 0.000 1.114 215 D CA 1.122 55.154 54.000 0.052 0.000 0.695 215 D CB -0.791 40.039 40.800 0.052 0.000 1.078 215 D HN 0.928 nan 8.370 nan 0.000 0.434 216 K N -2.941 117.486 120.400 0.044 0.000 3.341 216 K HA -0.232 4.092 4.320 0.006 0.000 0.305 216 K C -0.259 176.339 176.600 -0.005 0.000 1.270 216 K CA 1.019 57.318 56.287 0.021 0.000 0.897 216 K CB -1.256 31.249 32.500 0.008 0.000 1.264 216 K HN 0.285 nan 8.250 nan 0.000 0.468 217 V N 1.442 121.370 119.914 0.022 0.000 2.483 217 V HA 0.251 4.374 4.120 0.006 0.000 0.295 217 V C 0.241 176.298 176.094 -0.062 0.000 1.035 217 V CA -0.883 61.376 62.300 -0.068 0.000 0.896 217 V CB 1.775 33.580 31.823 -0.030 0.000 0.986 217 V HN 0.129 nan 8.190 nan 0.000 0.447 218 N N 3.060 121.578 118.700 -0.304 0.000 2.498 218 N HA 0.697 5.440 4.740 0.006 0.000 0.287 218 N C -1.128 174.032 175.510 -0.583 0.000 1.097 218 N CA -0.120 52.758 53.050 -0.287 0.000 0.973 218 N CB 0.990 39.318 38.487 -0.266 0.000 1.153 218 N HN 0.464 nan 8.380 nan 0.000 0.472 219 F N -0.099 119.585 119.950 -0.443 0.000 2.578 219 F HA 0.347 4.878 4.527 0.006 0.000 0.311 219 F C -0.018 175.651 175.800 -0.218 0.000 1.094 219 F CA -0.579 57.154 58.000 -0.445 0.000 0.923 219 F CB 1.657 40.120 39.000 -0.894 0.000 1.230 219 F HN 0.358 nan 8.300 nan 0.000 0.450 220 H N 3.107 122.180 119.070 0.005 0.000 2.860 220 H HA 0.415 4.975 4.556 0.006 0.000 0.312 220 H C -0.919 174.419 175.328 0.017 0.000 0.995 220 H CA -0.739 55.291 56.048 -0.031 0.000 1.311 220 H CB 1.904 31.707 29.762 0.069 0.000 1.478 220 H HN 0.519 nan 8.280 nan 0.000 0.508 221 M N 3.587 123.205 119.600 0.031 0.000 2.209 221 M HA 0.322 4.806 4.480 0.006 0.000 0.355 221 M C -1.457 174.721 176.300 -0.203 0.000 1.171 221 M CA -0.526 54.821 55.300 0.079 0.000 1.069 221 M CB 0.616 33.331 32.600 0.192 0.000 1.622 221 M HN 0.383 nan 8.290 nan 0.000 0.459 222 F N 2.473 122.468 119.950 0.074 0.000 2.427 222 F HA 0.339 4.869 4.527 0.005 0.000 0.348 222 F C -0.272 175.513 175.800 -0.024 0.000 1.125 222 F CA -0.926 57.091 58.000 0.028 0.000 0.989 222 F CB 1.106 40.113 39.000 0.012 0.000 1.165 222 F HN 0.418 nan 8.300 nan 0.000 0.442 223 D N 3.183 123.648 120.400 0.109 0.000 2.193 223 D HA 0.590 5.234 4.640 0.006 0.000 0.244 223 D C -1.052 175.218 176.300 -0.049 0.000 1.064 223 D CA -0.239 53.779 54.000 0.030 0.000 0.845 223 D CB 1.604 42.453 40.800 0.083 0.000 1.148 223 D HN 0.327 nan 8.370 nan 0.000 0.464 224 V N 0.465 120.326 119.914 -0.088 0.000 3.102 224 V HA 0.925 5.049 4.120 0.006 0.000 0.312 224 V C 0.462 176.576 176.094 0.033 0.000 1.135 224 V CA -1.021 61.237 62.300 -0.070 0.000 1.022 224 V CB 1.442 33.190 31.823 -0.124 0.000 1.056 224 V HN 0.545 nan 8.190 nan 0.000 0.436 225 G N 0.534 109.408 108.800 0.124 0.000 2.380 225 G HA2 0.474 4.438 3.960 0.006 0.000 0.262 225 G HA3 0.474 4.438 3.960 0.006 0.000 0.262 225 G C 0.822 175.912 174.900 0.318 0.000 1.243 225 G CA 0.077 45.269 45.100 0.154 0.000 0.865 225 G HN 1.533 nan 8.290 nan 0.000 0.513 226 G N 1.044 109.987 108.800 0.239 0.000 2.683 226 G HA2 0.019 3.983 3.960 0.006 0.000 0.213 226 G HA3 0.019 3.983 3.960 0.006 0.000 0.213 226 G C 0.807 175.817 174.900 0.183 0.000 1.142 226 G CA -0.119 45.171 45.100 0.316 0.000 0.793 226 G HN 0.623 nan 8.290 nan 0.000 0.534 227 Q N 0.119 119.982 119.800 0.104 0.000 2.364 227 Q HA 0.198 4.542 4.340 0.006 0.000 0.267 227 Q C 1.173 177.163 176.000 -0.016 0.000 0.999 227 Q CA -0.380 55.450 55.803 0.045 0.000 0.886 227 Q CB 0.984 29.745 28.738 0.038 0.000 1.243 227 Q HN 0.253 nan 8.270 nan 0.000 0.415 228 R N 1.632 122.112 120.500 -0.033 0.000 2.189 228 R HA -0.258 4.086 4.340 0.006 0.000 0.252 228 R C 1.165 177.397 176.300 -0.113 0.000 1.134 228 R CA 2.126 58.177 56.100 -0.082 0.000 0.954 228 R CB -0.225 30.050 30.300 -0.042 0.000 0.890 228 R HN 0.703 nan 8.270 nan 0.000 0.443 229 D N 0.053 120.413 120.400 -0.068 0.000 2.264 229 D HA -0.101 4.542 4.640 0.006 0.000 0.208 229 D C 1.365 177.616 176.300 -0.081 0.000 0.966 229 D CA 0.838 54.798 54.000 -0.066 0.000 0.864 229 D CB -0.014 40.766 40.800 -0.034 0.000 0.933 229 D HN 0.287 nan 8.370 nan 0.000 0.499 230 E N 0.367 120.523 120.200 -0.074 0.000 2.479 230 E HA 0.054 4.407 4.350 0.006 0.000 0.193 230 E C 1.733 178.255 176.600 -0.131 0.000 1.049 230 E CA -0.037 56.335 56.400 -0.046 0.000 0.870 230 E CB 0.222 29.942 29.700 0.033 0.000 0.944 230 E HN 0.344 nan 8.360 nan 0.000 0.492 231 R N 0.746 121.014 120.500 -0.386 0.000 2.193 231 R HA 0.017 4.361 4.340 0.006 0.000 0.213 231 R C 2.166 178.057 176.300 -0.682 0.000 1.055 231 R CA 0.506 55.988 56.100 -1.030 0.000 0.995 231 R CB -0.143 29.466 30.300 -1.151 0.000 0.893 231 R HN 0.094 nan 8.270 nan 0.000 0.459 232 R N 1.100 121.404 120.500 -0.328 0.000 2.341 232 R HA -0.063 4.281 4.340 0.006 0.000 0.213 232 R C 1.011 177.226 176.300 -0.142 0.000 1.082 232 R CA 1.162 57.142 56.100 -0.201 0.000 1.017 232 R CB -0.091 30.131 30.300 -0.130 0.000 0.860 232 R HN 0.115 nan 8.270 nan 0.000 0.473 233 K N -0.421 119.925 120.400 -0.091 0.000 2.352 233 K HA 0.028 4.351 4.320 0.006 0.000 0.194 233 K C 1.144 177.777 176.600 0.055 0.000 1.038 233 K CA 0.186 56.466 56.287 -0.011 0.000 1.023 233 K CB 0.091 32.608 32.500 0.029 0.000 0.840 233 K HN 0.117 nan 8.250 nan 0.000 0.519 234 W N 1.482 122.653 121.300 -0.216 0.000 2.321 234 W HA -0.192 4.472 4.660 0.006 0.000 0.306 234 W C 1.901 178.012 176.519 -0.680 0.000 1.217 234 W CA 0.210 57.376 57.345 -0.298 0.000 1.257 234 W CB -1.073 28.284 29.460 -0.172 0.000 1.145 234 W HN 0.051 nan 8.180 nan 0.000 0.509 235 I N 1.087 121.296 120.570 -0.601 0.000 2.300 235 I HA -0.330 3.843 4.170 0.006 0.000 0.252 235 I C 1.962 177.768 176.117 -0.518 0.000 1.119 235 I CA 1.833 62.611 61.300 -0.869 0.000 1.384 235 I CB -0.635 37.055 38.000 -0.518 0.000 1.062 235 I HN 0.109 nan 8.210 nan 0.000 0.426 236 Q N -1.264 118.353 119.800 -0.305 0.000 2.515 236 Q HA -0.066 4.278 4.340 0.006 0.000 0.214 236 Q C 1.641 177.528 176.000 -0.188 0.000 0.971 236 Q CA 0.696 56.378 55.803 -0.202 0.000 0.952 236 Q CB -0.119 28.540 28.738 -0.131 0.000 0.999 236 Q HN 0.565 nan 8.270 nan 0.000 0.524 237 C N -1.745 117.441 119.300 -0.190 0.000 3.730 237 C HA 0.168 4.631 4.460 0.006 0.000 0.397 237 C C 1.561 176.578 174.990 0.046 0.000 1.468 237 C CA -0.564 58.349 59.018 -0.175 0.000 1.931 237 C CB -0.176 27.427 27.740 -0.228 0.000 2.773 237 C HN 0.453 nan 8.230 nan 0.000 0.692 238 F N 2.403 122.290 119.950 -0.105 0.000 2.236 238 F HA -0.062 4.468 4.527 0.006 0.000 0.302 238 F C 1.372 177.133 175.800 -0.065 0.000 1.073 238 F CA 0.814 58.784 58.000 -0.051 0.000 1.336 238 F CB -1.092 37.899 39.000 -0.016 0.000 1.040 238 F HN 0.362 nan 8.300 nan 0.000 0.507 239 N N 0.613 119.357 118.700 0.073 0.000 2.488 239 N HA -0.025 4.719 4.740 0.006 0.000 0.274 239 N C -0.682 174.823 175.510 -0.009 0.000 1.111 239 N CA 0.040 53.096 53.050 0.010 0.000 0.974 239 N CB 0.399 38.863 38.487 -0.039 0.000 1.089 239 N HN 0.003 nan 8.380 nan 0.000 0.465 240 D N 1.028 121.430 120.400 0.003 0.000 2.705 240 D HA -0.177 4.467 4.640 0.006 0.000 0.240 240 D C -1.063 175.238 176.300 0.001 0.000 1.137 240 D CA 0.488 54.489 54.000 0.002 0.000 0.677 240 D CB -0.467 40.333 40.800 0.001 0.000 1.049 240 D HN 0.187 nan 8.370 nan 0.000 0.427 241 V N 0.326 120.245 119.914 0.008 0.000 2.435 241 V HA 0.418 4.542 4.120 0.006 0.000 0.290 241 V C 1.427 177.539 176.094 0.030 0.000 1.030 241 V CA 0.260 62.571 62.300 0.017 0.000 0.881 241 V CB 1.846 33.679 31.823 0.016 0.000 0.983 241 V HN 0.318 nan 8.190 nan 0.000 0.445 242 T N 5.397 119.976 114.554 0.041 0.000 2.812 242 T HA 0.309 4.662 4.350 0.006 0.000 0.264 242 T C 0.485 175.202 174.700 0.028 0.000 1.042 242 T CA 1.364 63.470 62.100 0.010 0.000 1.140 242 T CB 0.019 68.866 68.868 -0.035 0.000 0.870 242 T HN 1.237 nan 8.240 nan 0.000 0.445 243 A N -0.282 122.578 122.820 0.068 0.000 2.608 243 A HA 0.695 5.019 4.320 0.006 0.000 0.292 243 A C -1.708 175.948 177.584 0.120 0.000 1.066 243 A CA -0.825 51.274 52.037 0.103 0.000 0.676 243 A CB 0.916 19.978 19.000 0.104 0.000 1.277 243 A HN 0.248 nan 8.150 nan 0.000 0.413 244 I N 0.850 121.504 120.570 0.141 0.000 2.562 244 I HA 0.488 4.661 4.170 0.006 0.000 0.301 244 I C -0.807 175.397 176.117 0.144 0.000 1.003 244 I CA -0.633 60.746 61.300 0.131 0.000 1.127 244 I CB 1.840 39.931 38.000 0.152 0.000 1.304 244 I HN 0.489 nan 8.210 nan 0.000 0.446 245 I N 5.628 126.232 120.570 0.057 0.000 2.437 245 I HA 0.228 4.401 4.170 0.006 0.000 0.279 245 I C -0.902 175.189 176.117 -0.044 0.000 1.028 245 I CA -0.387 60.887 61.300 -0.045 0.000 1.142 245 I CB 1.118 38.947 38.000 -0.285 0.000 1.266 245 I HN 0.364 nan 8.210 nan 0.000 0.461 246 F N 7.403 127.340 119.950 -0.022 0.000 2.404 246 F HA 0.417 4.947 4.527 0.005 0.000 0.358 246 F C -0.038 175.725 175.800 -0.062 0.000 1.120 246 F CA -0.285 57.719 58.000 0.007 0.000 1.144 246 F CB 0.827 39.924 39.000 0.162 0.000 1.133 246 F HN 0.043 nan 8.300 nan 0.000 0.495 247 V N 6.710 126.460 119.914 -0.273 0.000 2.472 247 V HA 0.559 4.682 4.120 0.006 0.000 0.290 247 V C -0.414 175.612 176.094 -0.113 0.000 1.037 247 V CA -0.711 61.516 62.300 -0.122 0.000 0.908 247 V CB 1.444 33.184 31.823 -0.139 0.000 0.985 247 V HN 0.496 nan 8.190 nan 0.000 0.454 248 V N 2.731 122.638 119.914 -0.013 0.000 2.876 248 V HA 0.693 4.816 4.120 0.006 0.000 0.312 248 V C 0.220 176.344 176.094 0.050 0.000 1.085 248 V CA -0.806 61.513 62.300 0.032 0.000 0.945 248 V CB 2.129 33.926 31.823 -0.044 0.000 1.017 248 V HN 0.955 nan 8.190 nan 0.000 0.428 249 A N 2.135 125.003 122.820 0.079 0.000 2.807 249 A HA 0.421 4.744 4.320 0.006 0.000 0.307 249 A C 1.292 178.927 177.584 0.085 0.000 1.532 249 A CA -0.074 52.002 52.037 0.066 0.000 1.215 249 A CB -0.091 18.940 19.000 0.051 0.000 1.127 249 A HN 0.857 nan 8.150 nan 0.000 0.543 250 S N 1.143 116.892 115.700 0.081 0.000 2.402 250 S HA -0.166 4.308 4.470 0.006 0.000 0.233 250 S C 2.073 176.748 174.600 0.124 0.000 1.030 250 S CA 1.948 60.205 58.200 0.094 0.000 1.003 250 S CB -0.110 63.138 63.200 0.080 0.000 0.813 250 S HN 1.049 nan 8.310 nan 0.000 0.477 251 S N 0.229 115.987 115.700 0.096 0.000 2.631 251 S HA 0.204 4.678 4.470 0.006 0.000 0.217 251 S C 0.789 175.376 174.600 -0.021 0.000 0.958 251 S CA -0.285 57.974 58.200 0.100 0.000 0.920 251 S CB 0.075 63.297 63.200 0.037 0.000 0.776 251 S HN 0.177 nan 8.310 nan 0.000 0.517 252 S N 2.052 117.755 115.700 0.004 0.000 2.596 252 S HA 0.235 4.708 4.470 0.006 0.000 0.248 252 S C 0.612 175.172 174.600 -0.068 0.000 1.162 252 S CA -0.725 57.425 58.200 -0.082 0.000 1.185 252 S CB -0.714 62.475 63.200 -0.019 0.000 0.833 252 S HN 0.819 nan 8.310 nan 0.000 0.472 253 Y N 1.044 121.293 120.300 -0.084 0.000 2.457 253 Y HA 0.157 4.710 4.550 0.006 0.000 0.292 253 Y C 1.294 176.955 175.900 -0.398 0.000 1.125 253 Y CA 0.756 58.817 58.100 -0.065 0.000 1.254 253 Y CB -0.552 37.894 38.460 -0.023 0.000 1.012 253 Y HN 0.334 nan 8.280 nan 0.000 0.555 254 N N 0.347 118.489 118.700 -0.930 0.000 2.238 254 N HA 0.182 4.926 4.740 0.006 0.000 0.222 254 N C -0.560 174.638 175.510 -0.520 0.000 1.133 254 N CA -0.022 52.358 53.050 -1.117 0.000 0.854 254 N CB -0.110 37.837 38.487 -0.899 0.000 1.041 254 N HN 0.397 nan 8.380 nan 0.000 0.510 255 M N 0.193 119.591 119.600 -0.337 0.000 2.716 255 M HA 0.512 4.995 4.480 0.006 0.000 0.307 255 M C -0.455 175.796 176.300 -0.082 0.000 1.223 255 M CA -1.280 53.915 55.300 -0.175 0.000 0.871 255 M CB 2.868 35.373 32.600 -0.159 0.000 1.739 255 M HN -0.052 nan 8.290 nan 0.000 0.475 256 V N -0.311 119.580 119.914 -0.038 0.000 2.815 256 V HA 0.682 4.806 4.120 0.006 0.000 0.314 256 V C -0.220 175.881 176.094 0.013 0.000 1.064 256 V CA -1.200 61.101 62.300 0.003 0.000 0.952 256 V CB 1.483 33.317 31.823 0.019 0.000 1.020 256 V HN 0.885 nan 8.190 nan 0.000 0.439 257 I N 0.742 121.330 120.570 0.030 0.000 2.813 257 I HA 0.343 4.517 4.170 0.006 0.000 0.287 257 I C 1.430 177.567 176.117 0.033 0.000 1.196 257 I CA -0.142 61.179 61.300 0.037 0.000 1.421 257 I CB 0.463 38.493 38.000 0.049 0.000 1.365 257 I HN 0.707 nan 8.210 nan 0.000 0.591 258 R N 2.930 123.450 120.500 0.034 0.000 2.096 258 R HA -0.135 4.208 4.340 0.006 0.000 0.235 258 R C 1.703 178.022 176.300 0.032 0.000 1.127 258 R CA 1.884 58.005 56.100 0.035 0.000 0.968 258 R CB -0.297 30.025 30.300 0.037 0.000 0.861 258 R HN 0.759 nan 8.270 nan 0.000 0.440 259 E N 0.326 120.544 120.200 0.031 0.000 2.267 259 E HA -0.198 4.155 4.350 0.006 0.000 0.197 259 E C 0.714 177.328 176.600 0.023 0.000 0.998 259 E CA 1.712 58.127 56.400 0.025 0.000 0.830 259 E CB 0.027 29.740 29.700 0.022 0.000 0.751 259 E HN 0.622 nan 8.360 nan 0.000 0.491 260 D N -3.645 116.771 120.400 0.026 0.000 2.368 260 D HA 0.038 4.681 4.640 0.006 0.000 0.305 260 D C 0.047 176.363 176.300 0.027 0.000 1.143 260 D CA -0.311 53.704 54.000 0.025 0.000 0.847 260 D CB -0.022 40.792 40.800 0.023 0.000 1.357 260 D HN -0.123 nan 8.370 nan 0.000 0.526 261 N N 0.470 119.189 118.700 0.031 0.000 2.747 261 N HA -0.187 4.557 4.740 0.006 0.000 0.249 261 N C 0.131 175.661 175.510 0.033 0.000 1.107 261 N CA 1.266 54.336 53.050 0.034 0.000 0.707 261 N CB -0.693 37.816 38.487 0.037 0.000 1.054 261 N HN 0.658 nan 8.380 nan 0.000 0.555 262 Q N -2.183 117.635 119.800 0.031 0.000 2.497 262 Q HA 0.093 4.437 4.340 0.006 0.000 0.201 262 Q C -0.284 175.736 176.000 0.032 0.000 0.724 262 Q CA 0.129 55.950 55.803 0.031 0.000 0.923 262 Q CB 0.087 28.841 28.738 0.026 0.000 1.302 262 Q HN 0.223 nan 8.270 nan 0.000 0.484 263 T N 3.074 117.649 114.554 0.034 0.000 2.867 263 T HA 0.001 4.354 4.350 0.006 0.000 0.297 263 T C 0.084 174.811 174.700 0.045 0.000 0.989 263 T CA 0.013 62.136 62.100 0.039 0.000 1.159 263 T CB 0.155 69.051 68.868 0.046 0.000 0.928 263 T HN 0.147 nan 8.240 nan 0.000 0.538 264 N N 2.783 121.511 118.700 0.045 0.000 2.412 264 N HA -0.047 4.697 4.740 0.006 0.000 0.258 264 N C 1.477 177.042 175.510 0.090 0.000 1.236 264 N CA -0.265 52.817 53.050 0.053 0.000 0.882 264 N CB 0.497 39.008 38.487 0.040 0.000 1.066 264 N HN 0.469 nan 8.380 nan 0.000 0.465 265 R N 2.469 123.013 120.500 0.072 0.000 2.096 265 R HA -0.198 4.146 4.340 0.006 0.000 0.240 265 R C 1.776 178.166 176.300 0.151 0.000 1.139 265 R CA 1.205 57.359 56.100 0.090 0.000 0.952 265 R CB -0.643 29.683 30.300 0.043 0.000 0.854 265 R HN 0.576 nan 8.270 nan 0.000 0.436 266 L N 1.239 122.580 121.223 0.197 0.000 2.109 266 L HA -0.135 4.208 4.340 0.006 0.000 0.207 266 L C 2.424 179.438 176.870 0.241 0.000 1.086 266 L CA 1.645 56.624 54.840 0.232 0.000 0.760 266 L CB -0.476 41.715 42.059 0.220 0.000 0.910 266 L HN 0.047 nan 8.230 nan 0.000 0.437 267 Q N -0.130 119.845 119.800 0.291 0.000 2.170 267 Q HA -0.261 4.082 4.340 0.006 0.000 0.203 267 Q C 2.111 178.211 176.000 0.166 0.000 0.976 267 Q CA 1.948 57.883 55.803 0.221 0.000 0.858 267 Q CB -0.137 28.694 28.738 0.155 0.000 0.907 267 Q HN 0.612 nan 8.270 nan 0.000 0.433 268 E N -0.631 119.672 120.200 0.171 0.000 2.106 268 E HA -0.079 4.274 4.350 0.006 0.000 0.192 268 E C 1.688 178.444 176.600 0.260 0.000 0.984 268 E CA 1.323 57.830 56.400 0.178 0.000 0.806 268 E CB -0.451 29.340 29.700 0.151 0.000 0.750 268 E HN 0.396 nan 8.360 nan 0.000 0.458 269 A N 0.598 123.600 122.820 0.305 0.000 1.877 269 A HA -0.143 4.181 4.320 0.006 0.000 0.216 269 A C 2.286 180.201 177.584 0.552 0.000 1.186 269 A CA 1.479 53.809 52.037 0.488 0.000 0.620 269 A CB -0.826 18.486 19.000 0.521 0.000 0.822 269 A HN 0.348 nan 8.150 nan 0.000 0.443 270 L N -0.226 121.138 121.223 0.234 0.000 2.017 270 L HA -0.227 4.116 4.340 0.006 0.000 0.208 270 L C 2.418 179.394 176.870 0.177 0.000 1.073 270 L CA 1.362 56.200 54.840 -0.002 0.000 0.745 270 L CB -0.627 41.292 42.059 -0.232 0.000 0.894 270 L HN 0.386 nan 8.230 nan 0.000 0.432 271 N N -0.035 118.771 118.700 0.178 0.000 2.084 271 N HA -0.193 4.551 4.740 0.006 0.000 0.190 271 N C 1.753 177.396 175.510 0.222 0.000 1.030 271 N CA 1.145 54.293 53.050 0.164 0.000 0.849 271 N CB -0.533 38.036 38.487 0.136 0.000 1.012 271 N HN 0.127 nan 8.380 nan 0.000 0.423 272 L N 0.439 121.857 121.223 0.323 0.000 2.042 272 L HA -0.070 4.274 4.340 0.006 0.000 0.210 272 L C 2.053 179.188 176.870 0.441 0.000 1.076 272 L CA 1.359 56.457 54.840 0.430 0.000 0.749 272 L CB -0.956 41.449 42.059 0.577 0.000 0.893 272 L HN 0.070 nan 8.230 nan 0.000 0.432 273 F N 0.594 120.640 119.950 0.160 0.000 2.102 273 F HA -0.222 4.310 4.527 0.008 0.000 0.298 273 F C 2.562 178.323 175.800 -0.065 0.000 1.105 273 F CA 2.228 59.987 58.000 -0.402 0.000 1.239 273 F CB -0.369 38.368 39.000 -0.438 0.000 0.991 273 F HN 0.136 nan 8.300 nan 0.000 0.474 274 K N -0.571 119.823 120.400 -0.009 0.000 2.147 274 K HA -0.176 4.148 4.320 0.006 0.000 0.205 274 K C 2.393 178.990 176.600 -0.004 0.000 1.049 274 K CA 1.430 57.697 56.287 -0.032 0.000 0.936 274 K CB -0.430 32.110 32.500 0.067 0.000 0.722 274 K HN 0.292 nan 8.250 nan 0.000 0.446 275 S N 0.101 115.835 115.700 0.057 0.000 2.453 275 S HA 0.004 4.478 4.470 0.006 0.000 0.231 275 S C 1.748 176.407 174.600 0.098 0.000 1.005 275 S CA 0.440 58.694 58.200 0.089 0.000 0.949 275 S CB -0.034 63.250 63.200 0.140 0.000 0.774 275 S HN 0.267 nan 8.310 nan 0.000 0.510 276 I N 0.264 120.882 120.570 0.080 0.000 2.494 276 I HA -0.012 4.162 4.170 0.006 0.000 0.250 276 I C 2.098 178.195 176.117 -0.033 0.000 1.112 276 I CA 0.594 61.952 61.300 0.097 0.000 1.438 276 I CB -1.277 36.854 38.000 0.218 0.000 1.111 276 I HN 0.577 nan 8.210 nan 0.000 0.431 277 W N 2.574 123.615 121.300 -0.433 0.000 2.358 277 W HA -0.192 4.473 4.660 0.008 0.000 0.303 277 W C 1.149 177.573 176.519 -0.158 0.000 1.208 277 W CA 1.070 58.165 57.345 -0.417 0.000 1.274 277 W CB -0.037 28.995 29.460 -0.713 0.000 1.138 277 W HN 0.171 nan 8.180 nan 0.000 0.515 278 N N 1.170 119.800 118.700 -0.116 0.000 2.295 278 N HA -0.040 4.704 4.740 0.006 0.000 0.221 278 N C -0.071 175.344 175.510 -0.160 0.000 1.129 278 N CA 0.103 53.050 53.050 -0.171 0.000 0.836 278 N CB -0.466 37.981 38.487 -0.065 0.000 1.040 278 N HN 0.149 nan 8.380 nan 0.000 0.494 279 N N 1.618 120.231 118.700 -0.144 0.000 2.453 279 N HA -0.011 4.732 4.740 0.006 0.000 0.253 279 N C 1.306 176.679 175.510 -0.228 0.000 1.252 279 N CA -0.007 52.969 53.050 -0.122 0.000 0.917 279 N CB 1.095 39.556 38.487 -0.043 0.000 1.117 279 N HN 0.278 nan 8.380 nan 0.000 0.442 280 R N 1.624 121.922 120.500 -0.337 0.000 2.276 280 R HA 0.040 4.383 4.340 0.006 0.000 0.203 280 R C 0.631 176.633 176.300 -0.496 0.000 1.017 280 R CA 0.757 56.549 56.100 -0.513 0.000 1.010 280 R CB 0.103 29.942 30.300 -0.768 0.000 0.900 280 R HN 0.611 nan 8.270 nan 0.000 0.469 281 W N 0.830 122.087 121.300 -0.072 0.000 3.132 281 W HA 0.360 5.023 4.660 0.005 0.000 0.364 281 W C -0.043 176.366 176.519 -0.183 0.000 1.129 281 W CA -0.372 56.933 57.345 -0.067 0.000 1.815 281 W CB 0.481 29.994 29.460 0.089 0.000 1.099 281 W HN 0.009 nan 8.180 nan 0.000 0.605 282 L N 0.228 121.383 121.223 -0.114 0.000 3.186 282 L HA 0.310 4.653 4.340 0.006 0.000 0.317 282 L C 1.501 178.169 176.870 -0.337 0.000 1.296 282 L CA -0.149 54.566 54.840 -0.207 0.000 0.870 282 L CB 0.216 42.112 42.059 -0.272 0.000 1.302 282 L HN -0.249 nan 8.230 nan 0.000 0.590 283 R N -0.083 120.176 120.500 -0.402 0.000 2.236 283 R HA 0.010 4.353 4.340 0.006 0.000 0.208 283 R C 1.312 177.067 176.300 -0.908 0.000 1.036 283 R CA 1.417 57.105 56.100 -0.687 0.000 1.001 283 R CB 0.118 30.149 30.300 -0.449 0.000 0.896 283 R HN 0.402 nan 8.270 nan 0.000 0.464 284 T N -2.478 111.776 114.554 -0.500 0.000 3.145 284 T HA 0.304 4.657 4.350 0.006 0.000 0.281 284 T C 0.240 174.875 174.700 -0.109 0.000 1.003 284 T CA -0.420 61.495 62.100 -0.309 0.000 0.901 284 T CB 0.309 69.078 68.868 -0.165 0.000 1.112 284 T HN -0.173 nan 8.240 nan 0.000 0.535 285 I N 2.727 123.254 120.570 -0.070 0.000 2.312 285 I HA 0.413 4.587 4.170 0.006 0.000 0.290 285 I C 0.329 176.586 176.117 0.233 0.000 1.008 285 I CA -0.763 60.581 61.300 0.073 0.000 1.226 285 I CB 0.738 38.747 38.000 0.016 0.000 1.371 285 I HN 0.128 nan 8.210 nan 0.000 0.468 286 S N 5.106 120.957 115.700 0.250 0.000 2.576 286 S HA 0.464 4.938 4.470 0.006 0.000 0.276 286 S C 0.105 174.910 174.600 0.342 0.000 1.339 286 S CA -0.448 57.959 58.200 0.346 0.000 1.039 286 S CB 1.465 64.926 63.200 0.434 0.000 0.902 286 S HN 0.362 nan 8.310 nan 0.000 0.516 287 V N 3.971 124.131 119.914 0.411 0.000 2.487 287 V HA 0.413 4.537 4.120 0.006 0.000 0.298 287 V C -0.347 175.985 176.094 0.397 0.000 1.028 287 V CA -0.575 61.954 62.300 0.381 0.000 0.860 287 V CB 1.507 33.584 31.823 0.423 0.000 0.991 287 V HN 0.734 nan 8.190 nan 0.000 0.427 288 I N 5.565 126.358 120.570 0.372 0.000 2.297 288 I HA 0.275 4.448 4.170 0.006 0.000 0.291 288 I C -0.444 175.918 176.117 0.408 0.000 1.033 288 I CA -0.497 61.062 61.300 0.430 0.000 1.253 288 I CB 1.292 39.549 38.000 0.429 0.000 1.396 288 I HN 0.366 nan 8.210 nan 0.000 0.476 289 L N 8.038 129.446 121.223 0.309 0.000 2.281 289 L HA 0.378 4.722 4.340 0.006 0.000 0.285 289 L C -0.954 176.100 176.870 0.306 0.000 1.074 289 L CA 0.249 55.185 54.840 0.160 0.000 0.817 289 L CB 0.225 42.160 42.059 -0.207 0.000 1.168 289 L HN 0.233 nan 8.230 nan 0.000 0.434 290 F N 6.177 126.101 119.950 -0.043 0.000 2.308 290 F HA 0.355 4.887 4.527 0.009 0.000 0.370 290 F C 0.038 175.773 175.800 -0.108 0.000 1.100 290 F CA -0.750 57.227 58.000 -0.039 0.000 1.108 290 F CB 0.618 39.611 39.000 -0.010 0.000 1.293 290 F HN 0.257 nan 8.300 nan 0.000 0.478 291 L N 4.117 125.312 121.223 -0.047 0.000 2.404 291 L HA 0.159 4.502 4.340 0.006 0.000 0.277 291 L C 0.422 177.316 176.870 0.039 0.000 1.184 291 L CA -0.260 54.550 54.840 -0.052 0.000 1.013 291 L CB -0.518 41.494 42.059 -0.079 0.000 1.318 291 L HN 0.453 nan 8.230 nan 0.000 0.435 292 N N 2.909 121.647 118.700 0.063 0.000 2.445 292 N HA 0.161 4.905 4.740 0.006 0.000 0.264 292 N C 0.001 175.542 175.510 0.052 0.000 1.227 292 N CA -0.131 52.961 53.050 0.070 0.000 0.963 292 N CB 0.562 39.105 38.487 0.094 0.000 1.188 292 N HN 0.326 nan 8.380 nan 0.000 0.491 293 K N 0.062 120.484 120.400 0.037 0.000 3.263 293 K HA -0.169 4.155 4.320 0.006 0.000 0.277 293 K C 0.188 176.804 176.600 0.026 0.000 1.207 293 K CA 0.137 56.438 56.287 0.024 0.000 0.818 293 K CB -0.982 31.531 32.500 0.022 0.000 1.313 293 K HN 0.570 nan 8.250 nan 0.000 0.512 294 Q N 0.824 120.639 119.800 0.025 0.000 2.170 294 Q HA -0.171 4.172 4.340 0.006 0.000 0.203 294 Q C 1.713 177.711 176.000 -0.004 0.000 0.976 294 Q CA 2.236 58.044 55.803 0.008 0.000 0.858 294 Q CB -0.066 28.670 28.738 -0.003 0.000 0.907 294 Q HN 0.664 nan 8.270 nan 0.000 0.433 295 D N 0.359 120.758 120.400 -0.001 0.000 2.084 295 D HA -0.184 4.460 4.640 0.006 0.000 0.194 295 D C 2.048 178.356 176.300 0.013 0.000 0.990 295 D CA 0.943 54.943 54.000 0.001 0.000 0.826 295 D CB -0.771 40.028 40.800 -0.001 0.000 0.971 295 D HN 0.249 nan 8.370 nan 0.000 0.453 296 L N -0.378 120.854 121.223 0.015 0.000 2.131 296 L HA -0.096 4.248 4.340 0.006 0.000 0.210 296 L C 2.659 179.551 176.870 0.037 0.000 1.092 296 L CA 0.360 55.212 54.840 0.020 0.000 0.759 296 L CB -0.420 41.643 42.059 0.006 0.000 0.903 296 L HN 0.041 nan 8.230 nan 0.000 0.435 297 L N 0.214 121.465 121.223 0.046 0.000 2.017 297 L HA -0.164 4.180 4.340 0.006 0.000 0.208 297 L C 2.635 179.544 176.870 0.065 0.000 1.073 297 L CA 2.067 56.956 54.840 0.082 0.000 0.745 297 L CB -0.669 41.423 42.059 0.056 0.000 0.894 297 L HN 0.146 nan 8.230 nan 0.000 0.432 298 A N -0.899 121.938 122.820 0.028 0.000 1.877 298 A HA -0.263 4.061 4.320 0.006 0.000 0.216 298 A C 2.321 179.927 177.584 0.037 0.000 1.186 298 A CA 1.689 53.738 52.037 0.020 0.000 0.620 298 A CB -0.799 18.201 19.000 0.001 0.000 0.822 298 A HN 0.611 nan 8.150 nan 0.000 0.443 299 E N -0.087 120.137 120.200 0.039 0.000 2.118 299 E HA -0.237 4.116 4.350 0.006 0.000 0.195 299 E C 1.948 178.579 176.600 0.053 0.000 0.992 299 E CA 1.583 58.009 56.400 0.044 0.000 0.804 299 E CB -0.074 29.652 29.700 0.044 0.000 0.741 299 E HN 0.632 nan 8.360 nan 0.000 0.458 300 K N -0.224 120.217 120.400 0.068 0.000 2.031 300 K HA -0.063 4.260 4.320 0.006 0.000 0.205 300 K C 2.180 178.853 176.600 0.122 0.000 1.049 300 K CA 1.112 57.457 56.287 0.097 0.000 0.939 300 K CB 0.053 32.634 32.500 0.134 0.000 0.717 300 K HN 0.032 nan 8.250 nan 0.000 0.438 301 V N 2.133 122.111 119.914 0.106 0.000 2.343 301 V HA -0.243 3.881 4.120 0.006 0.000 0.247 301 V C 2.224 178.356 176.094 0.063 0.000 1.051 301 V CA 1.648 63.990 62.300 0.070 0.000 1.036 301 V CB -0.422 31.421 31.823 0.034 0.000 0.654 301 V HN 0.259 nan 8.190 nan 0.000 0.451 302 L N -0.112 121.144 121.223 0.054 0.000 2.109 302 L HA -0.070 4.273 4.340 0.006 0.000 0.207 302 L C 2.730 179.629 176.870 0.048 0.000 1.086 302 L CA 1.242 56.110 54.840 0.046 0.000 0.760 302 L CB -0.821 41.261 42.059 0.038 0.000 0.910 302 L HN 0.332 nan 8.230 nan 0.000 0.437 303 A N 0.045 122.897 122.820 0.053 0.000 1.883 303 A HA -0.096 4.228 4.320 0.006 0.000 0.217 303 A C 2.034 179.650 177.584 0.053 0.000 1.186 303 A CA 1.938 54.005 52.037 0.050 0.000 0.624 303 A CB -1.007 18.023 19.000 0.050 0.000 0.822 303 A HN 0.568 nan 8.150 nan 0.000 0.444 304 G N -1.827 107.013 108.800 0.066 0.000 2.176 304 G HA2 -0.300 3.664 3.960 0.006 0.000 0.253 304 G HA3 -0.300 3.664 3.960 0.006 0.000 0.253 304 G C 0.938 175.880 174.900 0.070 0.000 0.979 304 G CA 1.053 46.194 45.100 0.067 0.000 0.641 304 G HN 0.576 nan 8.290 nan 0.000 0.530 305 K N -0.044 120.399 120.400 0.071 0.000 2.005 305 K HA 0.183 4.507 4.320 0.006 0.000 0.206 305 K C 1.352 178.009 176.600 0.094 0.000 1.044 305 K CA 1.015 57.341 56.287 0.066 0.000 0.942 305 K CB -0.020 32.509 32.500 0.047 0.000 0.727 305 K HN 0.210 nan 8.250 nan 0.000 0.439 306 S N 1.834 117.612 115.700 0.131 0.000 2.399 306 S HA 0.126 4.600 4.470 0.006 0.000 0.301 306 S C -0.619 174.173 174.600 0.321 0.000 1.093 306 S CA -0.474 57.860 58.200 0.224 0.000 1.077 306 S CB 0.227 63.540 63.200 0.189 0.000 0.980 306 S HN 0.017 nan 8.310 nan 0.000 0.494 307 K N 4.517 125.068 120.400 0.252 0.000 2.276 307 K HA 0.274 4.598 4.320 0.006 0.000 0.283 307 K C 1.248 178.001 176.600 0.255 0.000 1.044 307 K CA -0.256 56.144 56.287 0.190 0.000 0.944 307 K CB 0.825 33.386 32.500 0.101 0.000 1.012 307 K HN 0.602 nan 8.250 nan 0.000 0.472 308 I N 1.867 122.447 120.570 0.018 0.000 2.315 308 I HA -0.260 3.914 4.170 0.006 0.000 0.248 308 I C 2.109 178.263 176.117 0.061 0.000 1.117 308 I CA 1.201 62.405 61.300 -0.161 0.000 1.404 308 I CB -0.092 37.360 38.000 -0.914 0.000 1.071 308 I HN 0.635 nan 8.210 nan 0.000 0.419 309 E N 0.674 120.922 120.200 0.080 0.000 2.516 309 E HA -0.197 4.156 4.350 0.006 0.000 0.199 309 E C 0.419 177.071 176.600 0.087 0.000 1.069 309 E CA 0.986 57.480 56.400 0.157 0.000 0.876 309 E CB -0.323 29.495 29.700 0.198 0.000 0.843 309 E HN 0.473 nan 8.360 nan 0.000 0.530 310 D N -0.800 119.621 120.400 0.035 0.000 2.354 310 D HA 0.067 4.710 4.640 0.006 0.000 0.209 310 D C 0.563 176.670 176.300 -0.322 0.000 1.015 310 D CA 0.436 54.344 54.000 -0.153 0.000 0.867 310 D CB 0.069 40.723 40.800 -0.243 0.000 0.933 310 D HN 0.265 nan 8.370 nan 0.000 0.520 311 Y N -1.308 119.041 120.300 0.081 0.000 2.594 311 Y HA 0.296 4.849 4.550 0.005 0.000 0.283 311 Y C 0.205 175.948 175.900 -0.262 0.000 1.140 311 Y CA -0.066 58.007 58.100 -0.045 0.000 1.261 311 Y CB 0.490 39.032 38.460 0.136 0.000 1.358 311 Y HN -0.238 nan 8.280 nan 0.000 0.513 312 F N 1.004 121.098 119.950 0.239 0.000 2.359 312 F HA 0.404 4.935 4.527 0.007 0.000 0.370 312 F C -2.080 173.813 175.800 0.155 0.000 1.077 312 F CA -2.776 55.349 58.000 0.209 0.000 1.136 312 F CB 1.183 40.369 39.000 0.310 0.000 1.387 312 F HN -0.134 nan 8.300 nan 0.000 0.468 313 P HA -0.208 nan 4.420 nan 0.000 0.219 313 P C 1.517 178.916 177.300 0.165 0.000 1.146 313 P CA 1.253 64.442 63.100 0.147 0.000 0.808 313 P CB 0.171 31.924 31.700 0.088 0.000 0.779 314 E N -0.857 119.485 120.200 0.237 0.000 2.331 314 E HA -0.221 4.132 4.350 0.006 0.000 0.199 314 E C 1.740 178.442 176.600 0.171 0.000 1.008 314 E CA 0.926 57.466 56.400 0.234 0.000 0.843 314 E CB -1.350 28.545 29.700 0.326 0.000 0.761 314 E HN 0.259 nan 8.360 nan 0.000 0.507 315 F N 2.637 122.482 119.950 -0.175 0.000 2.171 315 F HA -0.015 4.514 4.527 0.002 0.000 0.300 315 F C 2.456 178.126 175.800 -0.217 0.000 1.090 315 F CA 1.203 58.847 58.000 -0.593 0.000 1.293 315 F CB -0.442 38.067 39.000 -0.818 0.000 1.013 315 F HN 0.090 nan 8.300 nan 0.000 0.486 316 A N 0.024 122.775 122.820 -0.114 0.000 2.076 316 A HA -0.173 4.150 4.320 0.006 0.000 0.220 316 A C 2.094 179.581 177.584 -0.161 0.000 1.160 316 A CA 1.364 53.311 52.037 -0.150 0.000 0.653 316 A CB -0.479 18.503 19.000 -0.031 0.000 0.801 316 A HN 0.317 nan 8.150 nan 0.000 0.455 317 R N -2.378 118.063 120.500 -0.098 0.000 2.334 317 R HA 0.158 4.502 4.340 0.006 0.000 0.212 317 R C -0.378 175.892 176.300 -0.049 0.000 0.897 317 R CA -0.185 55.884 56.100 -0.053 0.000 1.056 317 R CB -0.488 29.823 30.300 0.019 0.000 1.046 317 R HN 0.608 nan 8.270 nan 0.000 0.513 318 Y N 1.826 121.976 120.300 -0.250 0.000 2.313 318 Y HA 0.230 4.783 4.550 0.004 0.000 0.332 318 Y C 0.014 175.754 175.900 -0.266 0.000 1.071 318 Y CA -0.496 57.488 58.100 -0.194 0.000 1.169 318 Y CB 0.952 39.358 38.460 -0.090 0.000 1.192 318 Y HN -0.045 nan 8.280 nan 0.000 0.487 319 T N 1.471 115.487 114.554 -0.897 0.000 2.906 319 T HA 0.391 4.745 4.350 0.006 0.000 0.295 319 T C -0.500 173.669 174.700 -0.885 0.000 1.061 319 T CA -1.058 60.627 62.100 -0.691 0.000 1.000 319 T CB 1.158 69.806 68.868 -0.366 0.000 1.103 319 T HN 0.586 nan 8.240 nan 0.000 0.486 320 T N 4.841 119.111 114.554 -0.473 0.000 2.908 320 T HA 0.294 4.647 4.350 0.006 0.000 0.301 320 T C -1.702 172.834 174.700 -0.273 0.000 1.019 320 T CA -0.496 61.428 62.100 -0.294 0.000 1.152 320 T CB -0.142 68.650 68.868 -0.126 0.000 0.966 320 T HN 0.631 nan 8.240 nan 0.000 0.540 321 P HA 0.145 nan 4.420 nan 0.000 0.272 321 P C 0.938 178.138 177.300 -0.168 0.000 1.240 321 P CA -0.480 62.508 63.100 -0.186 0.000 0.791 321 P CB 0.858 32.461 31.700 -0.161 0.000 0.978 322 E N 1.319 121.447 120.200 -0.119 0.000 2.208 322 E HA -0.153 4.201 4.350 0.006 0.000 0.193 322 E C 0.608 177.156 176.600 -0.086 0.000 0.988 322 E CA 1.143 57.487 56.400 -0.092 0.000 0.828 322 E CB -0.539 29.121 29.700 -0.066 0.000 0.763 322 E HN 0.575 nan 8.360 nan 0.000 0.478 323 D N 1.209 121.553 120.400 -0.094 0.000 2.325 323 D HA 0.133 4.776 4.640 0.006 0.000 0.225 323 D C 0.196 176.436 176.300 -0.099 0.000 1.096 323 D CA -0.079 53.878 54.000 -0.071 0.000 0.844 323 D CB 0.097 40.870 40.800 -0.046 0.000 0.925 323 D HN 0.137 nan 8.370 nan 0.000 0.513 324 A N 1.286 123.990 122.820 -0.194 0.000 2.477 324 A HA 0.376 4.700 4.320 0.006 0.000 0.246 324 A C 0.673 178.230 177.584 -0.045 0.000 1.078 324 A CA -0.150 51.707 52.037 -0.300 0.000 0.770 324 A CB 0.166 18.862 19.000 -0.507 0.000 1.011 324 A HN 0.272 nan 8.150 nan 0.000 0.494 325 T N 1.627 116.261 114.554 0.132 0.000 3.042 325 T HA 0.588 4.941 4.350 0.006 0.000 0.356 325 T C -2.756 172.061 174.700 0.196 0.000 1.233 325 T CA -1.508 60.686 62.100 0.156 0.000 1.038 325 T CB 0.454 69.420 68.868 0.164 0.000 1.089 325 T HN 0.390 nan 8.240 nan 0.000 0.531 326 P HA 0.349 nan 4.420 nan 0.000 0.285 326 P C 0.110 177.440 177.300 0.050 0.000 1.259 326 P CA -0.552 62.602 63.100 0.091 0.000 0.794 326 P CB 0.694 32.433 31.700 0.064 0.000 0.940 327 E N 3.944 124.157 120.200 0.021 0.000 2.415 327 E HA 0.070 4.423 4.350 0.006 0.000 0.262 327 E C -1.879 174.728 176.600 0.012 0.000 1.038 327 E CA -1.391 55.017 56.400 0.013 0.000 0.921 327 E CB -0.247 29.447 29.700 -0.009 0.000 0.950 327 E HN 0.380 nan 8.360 nan 0.000 0.438 328 P HA -0.067 nan 4.420 nan 0.000 0.260 328 P C 0.706 178.011 177.300 0.008 0.000 1.185 328 P CA 0.843 63.950 63.100 0.012 0.000 0.763 328 P CB 0.404 32.111 31.700 0.012 0.000 0.776 329 G N 2.275 111.080 108.800 0.008 0.000 2.241 329 G HA2 -0.270 3.693 3.960 0.006 0.000 0.244 329 G HA3 -0.270 3.693 3.960 0.006 0.000 0.244 329 G C 0.230 175.134 174.900 0.007 0.000 0.998 329 G CA 0.177 45.281 45.100 0.007 0.000 0.621 329 G HN 0.669 nan 8.290 nan 0.000 0.519 330 E N 1.527 121.730 120.200 0.004 0.000 2.502 330 E HA 0.194 4.548 4.350 0.006 0.000 0.261 330 E C 0.002 176.608 176.600 0.010 0.000 0.974 330 E CA -0.007 56.394 56.400 0.001 0.000 0.936 330 E CB 0.274 29.970 29.700 -0.007 0.000 0.926 330 E HN 0.291 nan 8.360 nan 0.000 0.459 331 D N 4.331 124.738 120.400 0.011 0.000 2.382 331 D HA 0.025 4.669 4.640 0.006 0.000 0.245 331 D C -1.742 174.576 176.300 0.029 0.000 1.120 331 D CA -1.786 52.226 54.000 0.019 0.000 0.890 331 D CB 1.365 42.178 40.800 0.022 0.000 1.201 331 D HN 0.292 nan 8.370 nan 0.000 0.433 332 P HA -0.126 nan 4.420 nan 0.000 0.216 332 P C 1.159 178.497 177.300 0.064 0.000 1.153 332 P CA 1.445 64.568 63.100 0.038 0.000 0.858 332 P CB 0.240 31.953 31.700 0.022 0.000 0.789 333 R N -0.747 119.791 120.500 0.064 0.000 2.096 333 R HA -0.083 4.261 4.340 0.006 0.000 0.235 333 R C 2.089 178.452 176.300 0.104 0.000 1.127 333 R CA 1.283 57.440 56.100 0.095 0.000 0.968 333 R CB -1.271 29.076 30.300 0.078 0.000 0.861 333 R HN 0.135 nan 8.270 nan 0.000 0.440 334 V N 0.514 120.466 119.914 0.063 0.000 2.307 334 V HA -0.226 3.898 4.120 0.006 0.000 0.245 334 V C 2.158 178.279 176.094 0.044 0.000 1.045 334 V CA 2.212 64.532 62.300 0.034 0.000 1.024 334 V CB -0.684 31.139 31.823 0.000 0.000 0.651 334 V HN 0.383 nan 8.190 nan 0.000 0.449 335 T N 0.042 114.640 114.554 0.072 0.000 2.652 335 T HA -0.290 4.064 4.350 0.006 0.000 0.267 335 T C 2.032 176.905 174.700 0.288 0.000 1.039 335 T CA 2.103 64.290 62.100 0.144 0.000 1.153 335 T CB -0.333 68.623 68.868 0.146 0.000 0.863 335 T HN 0.420 nan 8.240 nan 0.000 0.428 336 R N 0.974 121.636 120.500 0.271 0.000 2.091 336 R HA -0.079 4.264 4.340 0.006 0.000 0.238 336 R C 2.543 179.184 176.300 0.568 0.000 1.136 336 R CA 1.531 57.878 56.100 0.411 0.000 0.959 336 R CB -0.449 30.018 30.300 0.279 0.000 0.856 336 R HN 0.394 nan 8.270 nan 0.000 0.437 337 A N 1.976 125.019 122.820 0.371 0.000 1.854 337 A HA -0.188 4.136 4.320 0.006 0.000 0.214 337 A C 2.018 179.693 177.584 0.152 0.000 1.192 337 A CA 1.685 53.846 52.037 0.208 0.000 0.611 337 A CB -0.524 18.456 19.000 -0.032 0.000 0.832 337 A HN 0.556 nan 8.150 nan 0.000 0.442 338 K N -2.174 118.261 120.400 0.059 0.000 2.209 338 K HA -0.173 4.151 4.320 0.006 0.000 0.204 338 K C 1.598 178.225 176.600 0.045 0.000 1.048 338 K CA 1.818 58.069 56.287 -0.060 0.000 0.940 338 K CB -0.441 31.831 32.500 -0.381 0.000 0.729 338 K HN 0.433 nan 8.250 nan 0.000 0.451 339 Y N -0.186 120.233 120.300 0.199 0.000 2.490 339 Y HA 0.026 4.576 4.550 -0.000 0.000 0.285 339 Y C 1.912 177.882 175.900 0.118 0.000 1.117 339 Y CA 0.223 58.498 58.100 0.291 0.000 1.262 339 Y CB -0.104 38.569 38.460 0.356 0.000 1.043 339 Y HN 0.126 nan 8.280 nan 0.000 0.553 340 F N 0.461 120.379 119.950 -0.053 0.000 2.113 340 F HA -0.198 4.331 4.527 0.004 0.000 0.297 340 F C 1.865 177.466 175.800 -0.332 0.000 1.103 340 F CA 1.493 59.120 58.000 -0.621 0.000 1.248 340 F CB -0.685 38.134 39.000 -0.302 0.000 0.999 340 F HN -0.064 nan 8.300 nan 0.000 0.475 341 I N 0.250 120.590 120.570 -0.384 0.000 2.361 341 I HA -0.263 3.910 4.170 0.006 0.000 0.251 341 I C 2.718 178.708 176.117 -0.212 0.000 1.133 341 I CA 1.300 62.341 61.300 -0.432 0.000 1.413 341 I CB -0.630 37.275 38.000 -0.159 0.000 1.073 341 I HN 0.162 nan 8.210 nan 0.000 0.424 342 R N 1.193 121.647 120.500 -0.076 0.000 2.073 342 R HA -0.189 4.154 4.340 0.006 0.000 0.234 342 R C 1.672 177.926 176.300 -0.076 0.000 1.134 342 R CA 2.016 58.090 56.100 -0.044 0.000 0.952 342 R CB -0.147 30.168 30.300 0.024 0.000 0.850 342 R HN 0.276 nan 8.270 nan 0.000 0.433 343 D N 0.473 120.814 120.400 -0.098 0.000 2.219 343 D HA -0.120 4.524 4.640 0.006 0.000 0.205 343 D C 1.723 177.899 176.300 -0.206 0.000 0.970 343 D CA 0.806 54.748 54.000 -0.096 0.000 0.851 343 D CB -0.063 40.737 40.800 0.001 0.000 0.943 343 D HN 0.297 nan 8.370 nan 0.000 0.488 344 E N -0.327 119.633 120.200 -0.400 0.000 2.106 344 E HA -0.100 4.253 4.350 0.006 0.000 0.192 344 E C 1.869 178.228 176.600 -0.402 0.000 0.984 344 E CA 0.528 56.643 56.400 -0.475 0.000 0.806 344 E CB -0.213 29.026 29.700 -0.769 0.000 0.750 344 E HN 0.352 nan 8.360 nan 0.000 0.458 345 F N 0.720 120.467 119.950 -0.337 0.000 2.293 345 F HA -0.003 4.527 4.527 0.004 0.000 0.297 345 F C 2.305 177.906 175.800 -0.331 0.000 1.089 345 F CA 0.570 58.327 58.000 -0.406 0.000 1.377 345 F CB -0.194 38.428 39.000 -0.630 0.000 1.051 345 F HN -0.066 nan 8.300 nan 0.000 0.511 346 L N -0.591 120.569 121.223 -0.104 0.000 2.109 346 L HA -0.153 4.191 4.340 0.006 0.000 0.207 346 L C 2.591 179.399 176.870 -0.103 0.000 1.086 346 L CA 1.019 55.781 54.840 -0.131 0.000 0.760 346 L CB -0.553 41.444 42.059 -0.102 0.000 0.910 346 L HN 0.033 nan 8.230 nan 0.000 0.437 347 R N 0.767 121.219 120.500 -0.081 0.000 2.117 347 R HA -0.200 4.144 4.340 0.006 0.000 0.243 347 R C 2.191 178.468 176.300 -0.038 0.000 1.143 347 R CA 1.589 57.659 56.100 -0.050 0.000 0.968 347 R CB -0.193 30.074 30.300 -0.054 0.000 0.863 347 R HN 0.326 nan 8.270 nan 0.000 0.444 348 I N 0.231 120.774 120.570 -0.045 0.000 2.233 348 I HA -0.223 3.950 4.170 0.006 0.000 0.243 348 I C 2.402 178.465 176.117 -0.090 0.000 1.093 348 I CA 1.395 62.689 61.300 -0.011 0.000 1.380 348 I CB -0.249 37.789 38.000 0.063 0.000 1.067 348 I HN 0.307 nan 8.210 nan 0.000 0.413 349 S N -0.526 114.991 115.700 -0.304 0.000 2.423 349 S HA -0.131 4.343 4.470 0.006 0.000 0.231 349 S C 1.913 176.407 174.600 -0.176 0.000 1.014 349 S CA 1.485 59.169 58.200 -0.860 0.000 0.965 349 S CB -0.746 61.725 63.200 -1.215 0.000 0.785 349 S HN 0.325 nan 8.310 nan 0.000 0.495 350 T N 2.445 116.951 114.554 -0.080 0.000 2.904 350 T HA 0.193 4.547 4.350 0.006 0.000 0.267 350 T C 2.129 176.879 174.700 0.083 0.000 1.059 350 T CA 1.091 63.203 62.100 0.019 0.000 1.137 350 T CB -0.672 68.194 68.868 -0.004 0.000 0.879 350 T HN 0.622 nan 8.240 nan 0.000 0.467 351 A N 1.421 124.293 122.820 0.086 0.000 2.076 351 A HA 0.100 4.424 4.320 0.006 0.000 0.220 351 A C 1.441 179.096 177.584 0.118 0.000 1.160 351 A CA 1.353 53.446 52.037 0.092 0.000 0.653 351 A CB -0.268 18.778 19.000 0.077 0.000 0.801 351 A HN 0.607 nan 8.150 nan 0.000 0.455 352 S N -5.713 110.109 115.700 0.203 0.000 2.672 352 S HA 0.546 5.020 4.470 0.006 0.000 0.271 352 S C 0.641 175.334 174.600 0.155 0.000 1.171 352 S CA 0.262 58.547 58.200 0.142 0.000 0.817 352 S CB 0.760 64.007 63.200 0.080 0.000 1.150 352 S HN 1.904 nan 8.310 nan 0.000 0.478 353 G N 0.580 109.384 108.800 0.007 0.000 2.162 353 G HA2 -0.192 3.771 3.960 0.006 0.000 0.260 353 G HA3 -0.192 3.771 3.960 0.006 0.000 0.260 353 G C -0.347 174.539 174.900 -0.023 0.000 0.976 353 G CA 0.115 45.184 45.100 -0.053 0.000 0.655 353 G HN 1.013 nan 8.290 nan 0.000 0.533 354 D N 0.519 120.920 120.400 0.001 0.000 2.923 354 D HA 0.214 4.858 4.640 0.006 0.000 0.220 354 D C 1.602 177.866 176.300 -0.060 0.000 1.099 354 D CA 2.254 56.249 54.000 -0.009 0.000 0.807 354 D CB -0.021 40.788 40.800 0.014 0.000 1.155 354 D HN 1.372 nan 8.370 nan 0.000 0.524 355 G N 3.847 112.579 108.800 -0.113 0.000 2.609 355 G HA2 -0.427 3.537 3.960 0.006 0.000 0.235 355 G HA3 -0.427 3.537 3.960 0.006 0.000 0.235 355 G C 1.494 176.267 174.900 -0.212 0.000 1.177 355 G CA 0.412 45.449 45.100 -0.104 0.000 0.707 355 G HN 0.478 nan 8.290 nan 0.000 0.513 356 R N 1.436 121.826 120.500 -0.184 0.000 2.097 356 R HA -0.032 4.312 4.340 0.006 0.000 0.236 356 R C 1.424 177.620 176.300 -0.173 0.000 1.135 356 R CA 2.254 58.239 56.100 -0.192 0.000 0.934 356 R CB -0.941 29.184 30.300 -0.293 0.000 0.846 356 R HN 0.917 nan 8.270 nan 0.000 0.431 357 H N -4.039 114.763 119.070 -0.446 0.000 2.985 357 H HA 0.565 5.125 4.556 0.007 0.000 0.360 357 H C -1.172 173.906 175.328 -0.417 0.000 1.221 357 H CA -1.199 54.646 56.048 -0.338 0.000 1.121 357 H CB 1.231 30.848 29.762 -0.242 0.000 1.854 357 H HN -0.157 nan 8.280 nan 0.000 0.551 358 Y N -0.339 120.082 120.300 0.203 0.000 2.598 358 Y HA 0.485 5.038 4.550 0.006 0.000 0.340 358 Y C -0.395 175.469 175.900 -0.060 0.000 1.038 358 Y CA -1.070 57.043 58.100 0.023 0.000 1.100 358 Y CB 2.138 40.471 38.460 -0.211 0.000 1.281 358 Y HN 0.800 nan 8.280 nan 0.000 0.488 359 C N 2.138 121.325 119.300 -0.188 0.000 2.345 359 C HA 0.687 5.151 4.460 0.006 0.000 0.323 359 C C -1.581 173.141 174.990 -0.446 0.000 1.276 359 C CA -0.859 58.006 59.018 -0.254 0.000 1.543 359 C CB -1.148 26.351 27.740 -0.402 0.000 2.211 359 C HN 0.705 nan 8.230 nan 0.000 0.493 360 Y N 5.545 125.842 120.300 -0.005 0.000 2.555 360 Y HA 0.399 4.952 4.550 0.005 0.000 0.326 360 Y C -2.155 173.598 175.900 -0.245 0.000 0.984 360 Y CA -2.527 55.508 58.100 -0.107 0.000 1.298 360 Y CB 0.574 39.020 38.460 -0.024 0.000 1.094 360 Y HN 0.556 nan 8.280 nan 0.000 0.500 361 P HA 0.172 nan 4.420 nan 0.000 0.269 361 P C -0.963 175.939 177.300 -0.663 0.000 1.215 361 P CA 0.147 63.009 63.100 -0.397 0.000 0.780 361 P CB 0.562 32.017 31.700 -0.409 0.000 0.898 362 H N 0.046 118.858 119.070 -0.430 0.000 3.029 362 H HA 0.380 4.938 4.556 0.005 0.000 0.358 362 H C -1.069 173.930 175.328 -0.548 0.000 1.129 362 H CA -0.416 55.349 56.048 -0.472 0.000 1.230 362 H CB 0.670 30.158 29.762 -0.456 0.000 1.827 362 H HN 0.220 nan 8.280 nan 0.000 0.530 363 F N 2.178 122.074 119.950 -0.091 0.000 2.390 363 F HA 0.369 4.905 4.527 0.014 0.000 0.361 363 F C 0.512 176.225 175.800 -0.146 0.000 1.124 363 F CA -0.149 57.771 58.000 -0.133 0.000 1.149 363 F CB 1.058 39.971 39.000 -0.144 0.000 1.160 363 F HN 0.339 nan 8.300 nan 0.000 0.501 364 T N 2.154 116.717 114.554 0.016 0.000 2.924 364 T HA 0.422 4.775 4.350 0.006 0.000 0.291 364 T C -1.154 173.548 174.700 0.004 0.000 1.045 364 T CA -0.637 61.427 62.100 -0.059 0.000 1.015 364 T CB 1.884 70.643 68.868 -0.181 0.000 1.103 364 T HN 0.673 nan 8.240 nan 0.000 0.496 365 C N 2.603 121.899 119.300 -0.007 0.000 3.418 365 C HA 0.662 5.125 4.460 0.006 0.000 0.238 365 C C 1.832 176.818 174.990 -0.007 0.000 1.205 365 C CA -0.339 58.677 59.018 -0.002 0.000 1.376 365 C CB -1.828 25.906 27.740 -0.010 0.000 1.826 365 C HN 1.073 nan 8.230 nan 0.000 0.513 366 A N 2.138 124.966 122.820 0.014 0.000 1.929 366 A HA -0.221 4.102 4.320 0.006 0.000 0.221 366 A C 1.927 179.493 177.584 -0.031 0.000 1.211 366 A CA 2.867 54.911 52.037 0.011 0.000 0.657 366 A CB -0.843 18.171 19.000 0.023 0.000 0.827 366 A HN 1.812 nan 8.150 nan 0.000 0.462 367 V N -2.522 117.361 119.914 -0.052 0.000 3.590 367 V HA 0.150 4.274 4.120 0.006 0.000 0.272 367 V C 0.163 176.213 176.094 -0.074 0.000 1.233 367 V CA 1.116 63.365 62.300 -0.084 0.000 1.182 367 V CB -0.815 30.930 31.823 -0.130 0.000 0.901 367 V HN 0.414 nan 8.190 nan 0.000 0.485 368 D N 0.157 120.525 120.400 -0.053 0.000 2.462 368 D HA 0.307 4.950 4.640 0.006 0.000 0.249 368 D C 1.242 177.514 176.300 -0.046 0.000 1.117 368 D CA 0.008 53.981 54.000 -0.044 0.000 0.900 368 D CB 1.503 42.284 40.800 -0.032 0.000 1.039 368 D HN 0.178 nan 8.370 nan 0.000 0.516 369 T N 2.079 116.599 114.554 -0.056 0.000 2.778 369 T HA -0.195 4.159 4.350 0.006 0.000 0.269 369 T C 1.354 176.020 174.700 -0.057 0.000 1.050 369 T CA 1.414 63.472 62.100 -0.070 0.000 1.137 369 T CB 0.147 68.968 68.868 -0.079 0.000 0.860 369 T HN 0.390 nan 8.240 nan 0.000 0.468 370 E N 1.229 121.406 120.200 -0.039 0.000 2.031 370 E HA -0.093 4.261 4.350 0.006 0.000 0.193 370 E C 2.109 178.696 176.600 -0.022 0.000 0.994 370 E CA 1.216 57.600 56.400 -0.027 0.000 0.800 370 E CB -0.395 29.294 29.700 -0.017 0.000 0.752 370 E HN 0.574 nan 8.360 nan 0.000 0.447 371 N N 0.064 118.750 118.700 -0.024 0.000 2.084 371 N HA -0.148 4.595 4.740 0.006 0.000 0.190 371 N C 1.569 177.061 175.510 -0.030 0.000 1.030 371 N CA 1.159 54.195 53.050 -0.025 0.000 0.849 371 N CB -0.048 38.423 38.487 -0.027 0.000 1.012 371 N HN -0.011 nan 8.380 nan 0.000 0.423 372 I N 1.312 121.865 120.570 -0.028 0.000 2.208 372 I HA -0.223 3.951 4.170 0.006 0.000 0.245 372 I C 2.472 178.603 176.117 0.024 0.000 1.097 372 I CA 1.112 62.408 61.300 -0.008 0.000 1.363 372 I CB -1.273 36.714 38.000 -0.023 0.000 1.051 372 I HN 0.393 nan 8.210 nan 0.000 0.413 373 R N 0.965 121.461 120.500 -0.006 0.000 2.083 373 R HA -0.220 4.124 4.340 0.006 0.000 0.237 373 R C 2.508 178.847 176.300 0.066 0.000 1.137 373 R CA 1.817 57.931 56.100 0.024 0.000 0.951 373 R CB -0.260 30.032 30.300 -0.014 0.000 0.851 373 R HN 0.259 nan 8.270 nan 0.000 0.434 374 R N 0.145 120.660 120.500 0.025 0.000 2.066 374 R HA -0.091 4.253 4.340 0.006 0.000 0.232 374 R C 2.078 178.372 176.300 -0.010 0.000 1.131 374 R CA 1.819 57.927 56.100 0.013 0.000 0.955 374 R CB -0.229 30.072 30.300 0.002 0.000 0.851 374 R HN 0.174 nan 8.270 nan 0.000 0.432 375 V N 0.742 120.628 119.914 -0.048 0.000 2.358 375 V HA -0.206 3.917 4.120 0.006 0.000 0.246 375 V C 2.079 178.115 176.094 -0.098 0.000 1.047 375 V CA 1.692 63.888 62.300 -0.173 0.000 1.035 375 V CB -0.696 30.927 31.823 -0.334 0.000 0.658 375 V HN 0.319 nan 8.190 nan 0.000 0.452 376 F N 1.374 121.288 119.950 -0.061 0.000 2.365 376 F HA -0.060 4.470 4.527 0.005 0.000 0.300 376 F C 1.930 177.748 175.800 0.031 0.000 1.090 376 F CA 1.405 59.422 58.000 0.029 0.000 1.408 376 F CB -0.542 38.504 39.000 0.076 0.000 1.060 376 F HN 0.216 nan 8.300 nan 0.000 0.534 377 N N -0.490 118.191 118.700 -0.033 0.000 2.354 377 N HA -0.165 4.579 4.740 0.006 0.000 0.179 377 N C 1.300 176.741 175.510 -0.116 0.000 1.021 377 N CA 0.764 53.766 53.050 -0.080 0.000 0.887 377 N CB -0.105 38.391 38.487 0.015 0.000 0.974 377 N HN 0.161 nan 8.380 nan 0.000 0.437 378 D N 0.091 120.425 120.400 -0.110 0.000 2.234 378 D HA 0.019 4.663 4.640 0.006 0.000 0.205 378 D C 1.567 177.802 176.300 -0.109 0.000 0.962 378 D CA 0.479 54.437 54.000 -0.071 0.000 0.855 378 D CB -0.015 40.771 40.800 -0.023 0.000 0.951 378 D HN 0.206 nan 8.370 nan 0.000 0.500 379 C N 0.253 119.429 119.300 -0.206 0.000 2.475 379 C HA 0.125 4.588 4.460 0.006 0.000 0.279 379 C C 2.511 177.360 174.990 -0.235 0.000 1.322 379 C CA 0.025 58.930 59.018 -0.189 0.000 1.734 379 C CB -0.635 27.028 27.740 -0.129 0.000 2.005 379 C HN 0.357 nan 8.230 nan 0.000 0.495 380 R N 0.872 121.161 120.500 -0.352 0.000 2.148 380 R HA -0.139 4.204 4.340 0.006 0.000 0.227 380 R C 1.661 177.915 176.300 -0.078 0.000 1.103 380 R CA 1.763 57.753 56.100 -0.182 0.000 0.983 380 R CB -0.466 29.723 30.300 -0.184 0.000 0.874 380 R HN 0.643 nan 8.270 nan 0.000 0.451 381 D N 0.891 121.230 120.400 -0.101 0.000 2.084 381 D HA -0.099 4.544 4.640 0.006 0.000 0.196 381 D C 1.855 178.089 176.300 -0.110 0.000 0.985 381 D CA 0.942 54.897 54.000 -0.075 0.000 0.826 381 D CB 0.051 40.813 40.800 -0.063 0.000 0.978 381 D HN 0.075 nan 8.370 nan 0.000 0.456 382 I N 0.531 121.000 120.570 -0.167 0.000 2.208 382 I HA -0.257 3.916 4.170 0.006 0.000 0.245 382 I C 2.259 178.248 176.117 -0.214 0.000 1.097 382 I CA 0.905 62.038 61.300 -0.280 0.000 1.363 382 I CB -0.301 37.412 38.000 -0.478 0.000 1.051 382 I HN 0.205 nan 8.210 nan 0.000 0.413 383 I N 0.078 120.553 120.570 -0.159 0.000 2.361 383 I HA -0.266 3.908 4.170 0.006 0.000 0.251 383 I C 2.470 178.521 176.117 -0.110 0.000 1.133 383 I CA 1.044 62.245 61.300 -0.163 0.000 1.413 383 I CB -0.371 37.500 38.000 -0.215 0.000 1.073 383 I HN 0.335 nan 8.210 nan 0.000 0.424 384 Q N 0.271 120.040 119.800 -0.053 0.000 2.204 384 Q HA 0.014 4.357 4.340 0.006 0.000 0.198 384 Q C 2.313 178.275 176.000 -0.063 0.000 0.946 384 Q CA 0.832 56.640 55.803 0.008 0.000 0.859 384 Q CB -0.325 28.439 28.738 0.043 0.000 0.946 384 Q HN 0.375 nan 8.270 nan 0.000 0.474 385 R N 0.171 120.594 120.500 -0.128 0.000 2.096 385 R HA 0.028 4.372 4.340 0.006 0.000 0.235 385 R C 1.560 177.641 176.300 -0.365 0.000 1.127 385 R CA 0.902 56.880 56.100 -0.204 0.000 0.968 385 R CB -0.177 30.039 30.300 -0.139 0.000 0.861 385 R HN 0.272 nan 8.270 nan 0.000 0.440 386 M N 0.668 120.118 119.600 -0.250 0.000 2.505 386 M HA 0.096 4.580 4.480 0.006 0.000 0.230 386 M C -0.435 175.791 176.300 -0.123 0.000 1.153 386 M CA -0.147 55.039 55.300 -0.191 0.000 0.997 386 M CB -0.873 31.709 32.600 -0.030 0.000 1.606 386 M HN 0.128 nan 8.290 nan 0.000 0.481 387 H N -0.116 118.949 119.070 -0.008 0.000 2.626 387 H HA -0.149 4.411 4.556 0.006 0.000 0.317 387 H C 0.106 175.421 175.328 -0.022 0.000 1.140 387 H CA 0.390 56.434 56.048 -0.008 0.000 1.134 387 H CB -2.358 27.408 29.762 0.007 0.000 1.486 387 H HN 0.359 nan 8.280 nan 0.000 0.417 388 L N 0.000 121.233 121.223 0.016 0.000 2.949 388 L HA 0.000 4.344 4.340 0.006 0.000 0.249 388 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 388 L CB 0.000 41.986 42.059 -0.121 0.000 0.961 388 L HN 0.000 nan 8.230 nan 0.000 0.502