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 1n4p_1_G DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHS 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 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.812 175.800 0.021 0.000 0.967 55 F CA 0.000 58.008 58.000 0.014 0.000 1.383 55 F CB 0.000 39.007 39.000 0.011 0.000 1.145 56 L N 2.271 123.651 121.223 0.262 0.000 2.433 56 L HA 0.441 4.781 4.340 -0.000 0.000 0.284 56 L C 0.503 177.497 176.870 0.206 0.000 1.120 56 L CA 0.107 55.039 54.840 0.154 0.000 0.879 56 L CB 0.019 42.105 42.059 0.045 0.000 1.232 56 L HN 0.310 nan 8.230 nan 0.000 0.454 57 S N 3.679 119.478 115.700 0.165 0.000 2.573 57 S HA 0.073 4.543 4.470 -0.000 0.000 0.277 57 S C 1.419 176.081 174.600 0.104 0.000 1.346 57 S CA -0.258 58.011 58.200 0.115 0.000 1.034 57 S CB 0.437 63.675 63.200 0.063 0.000 0.879 57 S HN 0.730 nan 8.310 nan 0.000 0.528 58 L N 1.828 122.993 121.223 -0.096 0.000 2.456 58 L HA 0.006 4.346 4.340 -0.000 0.000 0.224 58 L C 1.159 177.764 176.870 -0.443 0.000 1.148 58 L CA 1.053 55.594 54.840 -0.500 0.000 0.825 58 L CB -0.209 41.626 42.059 -0.373 0.000 0.937 58 L HN 0.772 nan 8.230 nan 0.000 0.450 59 D N -2.509 117.792 120.400 -0.166 0.000 2.535 59 D HA 0.008 4.648 4.640 -0.000 0.000 0.229 59 D C 0.626 176.920 176.300 -0.011 0.000 1.238 59 D CA -0.028 53.917 54.000 -0.091 0.000 0.824 59 D CB 0.310 41.076 40.800 -0.058 0.000 1.045 59 D HN -0.037 nan 8.370 nan 0.000 0.500 60 S N 1.588 117.311 115.700 0.039 0.000 2.564 60 S HA 0.172 4.642 4.470 -0.000 0.000 0.278 60 S C -1.393 173.257 174.600 0.083 0.000 1.333 60 S CA -0.839 57.404 58.200 0.072 0.000 1.048 60 S CB 1.582 64.846 63.200 0.106 0.000 0.900 60 S HN -0.201 nan 8.310 nan 0.000 0.505 61 P HA -0.070 nan 4.420 nan 0.000 0.216 61 P C 0.944 178.276 177.300 0.055 0.000 1.150 61 P CA 1.287 64.414 63.100 0.045 0.000 0.843 61 P CB -0.150 31.566 31.700 0.027 0.000 0.787 62 T N -5.349 109.235 114.554 0.050 0.000 3.244 62 T HA 0.075 4.425 4.350 -0.000 0.000 0.254 62 T C 0.157 174.871 174.700 0.024 0.000 1.024 62 T CA -0.588 61.526 62.100 0.023 0.000 0.920 62 T CB -1.306 67.557 68.868 -0.008 0.000 1.042 62 T HN -0.016 nan 8.240 nan 0.000 0.572 63 Y N 1.787 122.065 120.300 -0.036 0.000 2.497 63 Y HA 0.440 4.990 4.550 -0.000 0.000 0.334 63 Y C -0.576 175.285 175.900 -0.066 0.000 1.199 63 Y CA -0.452 57.617 58.100 -0.052 0.000 1.425 63 Y CB 0.607 39.046 38.460 -0.035 0.000 1.291 63 Y HN 0.070 nan 8.280 nan 0.000 0.562 64 V N 7.528 126.939 119.914 -0.838 0.000 2.588 64 V HA 0.243 4.362 4.120 -0.000 0.000 0.304 64 V C -0.215 175.417 176.094 -0.771 0.000 1.042 64 V CA -1.305 60.657 62.300 -0.562 0.000 0.877 64 V CB 1.563 33.162 31.823 -0.373 0.000 0.996 64 V HN 0.727 nan 8.190 nan 0.000 0.425 65 L N 3.198 124.220 121.223 -0.336 0.000 2.516 65 L HA 0.051 4.391 4.340 -0.000 0.000 0.288 65 L C 1.195 177.863 176.870 -0.337 0.000 1.246 65 L CA 0.352 55.084 54.840 -0.179 0.000 0.844 65 L CB 0.094 42.160 42.059 0.011 0.000 1.106 65 L HN 0.697 nan 8.230 nan 0.000 0.509 66 Y N 0.937 120.977 120.300 -0.433 0.000 2.293 66 Y HA -0.214 4.336 4.550 -0.000 0.000 0.291 66 Y C 2.479 178.001 175.900 -0.629 0.000 1.137 66 Y CA 1.371 59.015 58.100 -0.760 0.000 1.202 66 Y CB -0.192 37.470 38.460 -1.330 0.000 0.990 66 Y HN 0.558 nan 8.280 nan 0.000 0.537 67 R N -0.271 120.122 120.500 -0.178 0.000 2.193 67 R HA -0.101 4.239 4.340 -0.000 0.000 0.229 67 R C 0.377 176.699 176.300 0.036 0.000 1.110 67 R CA 1.875 58.023 56.100 0.080 0.000 0.988 67 R CB -0.290 30.118 30.300 0.180 0.000 0.871 67 R HN 0.158 nan 8.270 nan 0.000 0.458 68 D N 0.315 120.685 120.400 -0.050 0.000 2.395 68 D HA 0.091 4.731 4.640 -0.000 0.000 0.213 68 D C -0.212 176.047 176.300 -0.069 0.000 1.110 68 D CA 0.052 54.025 54.000 -0.044 0.000 0.835 68 D CB 0.344 41.108 40.800 -0.060 0.000 0.965 68 D HN 0.202 nan 8.370 nan 0.000 0.505 69 R N 0.439 120.892 120.500 -0.079 0.000 2.297 69 R HA 0.526 4.866 4.340 -0.000 0.000 0.308 69 R C 1.014 177.344 176.300 0.051 0.000 1.029 69 R CA -0.309 55.766 56.100 -0.040 0.000 0.929 69 R CB 1.589 31.866 30.300 -0.038 0.000 1.046 69 R HN -0.115 nan 8.270 nan 0.000 0.461 70 A N 3.304 126.130 122.820 0.011 0.000 1.877 70 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 70 A C 1.450 179.034 177.584 -0.000 0.000 1.186 70 A CA 1.431 53.472 52.037 0.008 0.000 0.620 70 A CB -0.235 18.752 19.000 -0.021 0.000 0.822 70 A HN 0.801 nan 8.150 nan 0.000 0.443 71 E N -1.479 118.693 120.200 -0.047 0.000 2.401 71 E HA -0.184 4.166 4.350 -0.000 0.000 0.199 71 E C 0.691 177.093 176.600 -0.330 0.000 1.023 71 E CA 0.981 57.260 56.400 -0.201 0.000 0.859 71 E CB -0.335 29.188 29.700 -0.294 0.000 0.780 71 E HN 0.900 nan 8.360 nan 0.000 0.523 72 W N -0.496 120.803 121.300 -0.001 0.000 2.846 72 W HA 0.538 5.198 4.660 -0.000 0.000 0.391 72 W C 1.640 178.230 176.519 0.118 0.000 1.011 72 W CA -0.114 57.270 57.345 0.064 0.000 1.832 72 W CB 0.291 29.747 29.460 -0.007 0.000 1.151 72 W HN 0.064 nan 8.180 nan 0.000 0.582 73 A N 0.966 123.911 122.820 0.208 0.000 1.972 73 A HA -0.227 4.092 4.320 -0.000 0.000 0.219 73 A C 1.913 179.587 177.584 0.149 0.000 1.169 73 A CA 2.143 54.280 52.037 0.166 0.000 0.635 73 A CB -0.540 18.512 19.000 0.087 0.000 0.810 73 A HN 0.373 nan 8.150 nan 0.000 0.446 74 D N -0.606 119.863 120.400 0.115 0.000 2.269 74 D HA -0.037 4.603 4.640 -0.000 0.000 0.208 74 D C 0.583 176.953 176.300 0.116 0.000 0.963 74 D CA 0.303 54.353 54.000 0.084 0.000 0.864 74 D CB -0.240 40.580 40.800 0.033 0.000 0.936 74 D HN 0.275 nan 8.370 nan 0.000 0.505 75 I N 2.014 122.713 120.570 0.214 0.000 2.428 75 I HA 0.126 4.296 4.170 -0.000 0.000 0.289 75 I C 0.052 176.252 176.117 0.139 0.000 1.019 75 I CA -0.492 60.943 61.300 0.225 0.000 1.351 75 I CB 1.247 39.514 38.000 0.445 0.000 1.412 75 I HN -0.184 nan 8.210 nan 0.000 0.513 76 D N 8.326 128.731 120.400 0.009 0.000 2.359 76 D HA 0.255 4.895 4.640 -0.000 0.000 0.230 76 D C -2.044 174.108 176.300 -0.246 0.000 1.118 76 D CA -1.008 52.942 54.000 -0.083 0.000 0.844 76 D CB 1.355 42.125 40.800 -0.049 0.000 1.059 76 D HN 0.265 nan 8.370 nan 0.000 0.493 77 P HA -0.022 nan 4.420 nan 0.000 0.266 77 P C -0.361 176.752 177.300 -0.313 0.000 1.195 77 P CA -0.214 62.476 63.100 -0.682 0.000 0.768 77 P CB 1.021 32.206 31.700 -0.858 0.000 0.838 78 V N 5.388 125.150 119.914 -0.252 0.000 2.357 78 V HA 0.327 4.447 4.120 -0.000 0.000 0.284 78 V C -1.776 174.263 176.094 -0.092 0.000 1.018 78 V CA -1.871 60.345 62.300 -0.140 0.000 0.841 78 V CB 1.436 33.185 31.823 -0.124 0.000 0.991 78 V HN 0.604 nan 8.190 nan 0.000 0.437 79 P HA 0.263 nan 4.420 nan 0.000 0.284 79 P C -1.168 176.131 177.300 -0.001 0.000 1.258 79 P CA -0.667 62.422 63.100 -0.018 0.000 0.824 79 P CB 1.398 33.092 31.700 -0.010 0.000 1.038 80 Q N 2.382 122.194 119.800 0.020 0.000 2.267 80 Q HA 0.264 4.604 4.340 -0.000 0.000 0.255 80 Q C -0.843 175.174 176.000 0.028 0.000 0.923 80 Q CA -0.463 55.356 55.803 0.026 0.000 0.925 80 Q CB 0.199 28.960 28.738 0.039 0.000 1.195 80 Q HN 0.432 nan 8.270 nan 0.000 0.417 81 N N 2.108 120.821 118.700 0.021 0.000 2.491 81 N HA 0.194 4.934 4.740 -0.000 0.000 0.274 81 N C -1.113 174.408 175.510 0.018 0.000 1.023 81 N CA -0.681 52.380 53.050 0.019 0.000 0.902 81 N CB 1.556 40.050 38.487 0.011 0.000 1.267 81 N HN 0.444 nan 8.380 nan 0.000 0.503 82 D N 1.877 122.289 120.400 0.020 0.000 2.319 82 D HA 0.149 4.789 4.640 -0.000 0.000 0.230 82 D C 0.874 177.180 176.300 0.011 0.000 1.094 82 D CA 0.628 54.638 54.000 0.016 0.000 0.856 82 D CB -0.070 40.739 40.800 0.015 0.000 0.915 82 D HN 0.861 nan 8.370 nan 0.000 0.517 83 G N 2.465 111.271 108.800 0.010 0.000 2.741 83 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.222 83 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.222 83 G C -1.328 173.575 174.900 0.005 0.000 1.364 83 G CA -0.257 44.847 45.100 0.007 0.000 0.866 83 G HN 0.019 nan 8.290 nan 0.000 0.555 84 P HA 0.015 nan 4.420 nan 0.000 0.214 84 P C 0.828 178.128 177.300 0.000 0.000 1.163 84 P CA 1.800 64.901 63.100 0.002 0.000 0.889 84 P CB -0.058 31.643 31.700 0.002 0.000 0.790 85 S N 1.888 117.588 115.700 -0.000 0.000 2.516 85 S HA 0.337 4.807 4.470 -0.000 0.000 0.268 85 S C -2.225 172.373 174.600 -0.003 0.000 1.251 85 S CA -0.932 57.266 58.200 -0.003 0.000 1.153 85 S CB 0.724 63.922 63.200 -0.003 0.000 1.009 85 S HN 0.214 nan 8.310 nan 0.000 0.479 86 P HA 0.280 nan 4.420 nan 0.000 0.276 86 P C -0.776 176.517 177.300 -0.011 0.000 1.230 86 P CA -0.298 62.798 63.100 -0.006 0.000 0.776 86 P CB 0.853 32.548 31.700 -0.007 0.000 0.888 87 V N 3.131 123.039 119.914 -0.010 0.000 2.581 87 V HA 0.107 4.227 4.120 -0.000 0.000 0.303 87 V C 0.675 176.758 176.094 -0.019 0.000 1.041 87 V CA -0.831 61.461 62.300 -0.013 0.000 0.907 87 V CB 1.568 33.387 31.823 -0.007 0.000 0.994 87 V HN 0.470 nan 8.190 nan 0.000 0.442 88 V N 2.704 122.602 119.914 -0.026 0.000 5.726 88 V HA -0.229 3.891 4.120 -0.000 0.000 0.260 88 V C 0.503 176.567 176.094 -0.051 0.000 0.657 88 V CA 0.984 63.262 62.300 -0.036 0.000 0.584 88 V CB -1.734 30.074 31.823 -0.025 0.000 0.241 88 V HN 1.060 nan 8.190 nan 0.000 0.652 89 Q N 0.818 120.581 119.800 -0.062 0.000 2.267 89 Q HA 0.621 4.961 4.340 -0.000 0.000 0.255 89 Q C -0.175 175.731 176.000 -0.156 0.000 0.923 89 Q CA -0.504 55.248 55.803 -0.084 0.000 0.925 89 Q CB 1.141 29.841 28.738 -0.063 0.000 1.195 89 Q HN 0.751 nan 8.270 nan 0.000 0.417 90 I N 4.992 125.411 120.570 -0.252 0.000 2.377 90 I HA 0.242 4.412 4.170 -0.000 0.000 0.293 90 I C -0.109 175.608 176.117 -0.666 0.000 0.987 90 I CA -1.135 59.885 61.300 -0.468 0.000 1.185 90 I CB 1.191 38.823 38.000 -0.613 0.000 1.341 90 I HN 0.569 nan 8.210 nan 0.000 0.455 91 I N 4.169 124.421 120.570 -0.530 0.000 2.441 91 I HA 0.354 4.524 4.170 -0.000 0.000 0.287 91 I C -1.090 174.682 176.117 -0.576 0.000 1.049 91 I CA 0.073 61.126 61.300 -0.411 0.000 1.381 91 I CB 0.043 37.917 38.000 -0.209 0.000 1.409 91 I HN 0.286 nan 8.210 nan 0.000 0.523 92 Y N 3.420 123.625 120.300 -0.158 0.000 2.429 92 Y HA 0.576 5.126 4.550 -0.000 0.000 0.342 92 Y C 0.888 176.758 175.900 -0.050 0.000 1.004 92 Y CA -0.832 57.148 58.100 -0.201 0.000 1.075 92 Y CB 1.985 40.322 38.460 -0.204 0.000 1.214 92 Y HN 0.833 nan 8.280 nan 0.000 0.455 93 S N 0.771 116.582 115.700 0.184 0.000 2.600 93 S HA 0.073 4.543 4.470 -0.000 0.000 0.265 93 S C 0.948 175.671 174.600 0.206 0.000 1.325 93 S CA -0.652 57.646 58.200 0.163 0.000 1.002 93 S CB 1.051 64.345 63.200 0.157 0.000 0.921 93 S HN 0.769 nan 8.310 nan 0.000 0.554 94 E N 1.050 121.341 120.200 0.152 0.000 2.058 94 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 94 E C 1.894 178.600 176.600 0.176 0.000 0.997 94 E CA 1.359 57.848 56.400 0.148 0.000 0.801 94 E CB -0.346 29.423 29.700 0.115 0.000 0.746 94 E HN 0.763 nan 8.360 nan 0.000 0.450 95 K N -0.339 120.163 120.400 0.170 0.000 2.032 95 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 95 K C 2.224 178.926 176.600 0.169 0.000 1.048 95 K CA 1.229 57.613 56.287 0.162 0.000 0.927 95 K CB -0.302 32.246 32.500 0.079 0.000 0.712 95 K HN 0.029 nan 8.250 nan 0.000 0.441 96 F N 1.402 121.395 119.950 0.071 0.000 2.051 96 F HA -0.212 4.315 4.527 -0.000 0.000 0.296 96 F C 2.665 178.494 175.800 0.048 0.000 1.122 96 F CA 1.621 59.662 58.000 0.068 0.000 1.201 96 F CB -0.126 38.936 39.000 0.103 0.000 0.978 96 F HN -0.034 nan 8.300 nan 0.000 0.472 97 R N 0.279 121.010 120.500 0.385 0.000 2.127 97 R HA -0.230 4.110 4.340 -0.000 0.000 0.238 97 R C 1.885 178.283 176.300 0.164 0.000 1.134 97 R CA 2.110 58.350 56.100 0.233 0.000 0.975 97 R CB -0.697 29.721 30.300 0.196 0.000 0.865 97 R HN 0.414 nan 8.270 nan 0.000 0.447 98 D N -0.560 119.936 120.400 0.159 0.000 2.084 98 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 98 D C 1.870 178.207 176.300 0.062 0.000 0.990 98 D CA 1.480 55.575 54.000 0.158 0.000 0.826 98 D CB 0.106 41.011 40.800 0.176 0.000 0.971 98 D HN 0.057 nan 8.370 nan 0.000 0.453 99 V N -0.213 119.650 119.914 -0.085 0.000 2.287 99 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 99 V C 2.007 177.832 176.094 -0.447 0.000 1.053 99 V CA 1.696 63.748 62.300 -0.413 0.000 1.027 99 V CB -0.776 30.757 31.823 -0.483 0.000 0.646 99 V HN 0.328 nan 8.190 nan 0.000 0.447 100 Y N 0.052 120.221 120.300 -0.217 0.000 2.439 100 Y HA -0.114 4.436 4.550 -0.000 0.000 0.292 100 Y C 2.426 178.303 175.900 -0.038 0.000 1.130 100 Y CA 1.206 59.233 58.100 -0.122 0.000 1.254 100 Y CB -0.205 38.159 38.460 -0.160 0.000 1.000 100 Y HN 0.318 nan 8.280 nan 0.000 0.554 101 D N -1.288 119.143 120.400 0.051 0.000 2.183 101 D HA -0.173 4.467 4.640 -0.000 0.000 0.203 101 D C 1.444 177.640 176.300 -0.173 0.000 0.969 101 D CA 1.360 55.340 54.000 -0.034 0.000 0.842 101 D CB -0.154 40.626 40.800 -0.033 0.000 0.957 101 D HN 0.377 nan 8.370 nan 0.000 0.484 102 Y N -0.572 119.597 120.300 -0.218 0.000 2.420 102 Y HA -0.033 4.517 4.550 -0.000 0.000 0.292 102 Y C 1.969 177.696 175.900 -0.288 0.000 1.119 102 Y CA 0.139 58.063 58.100 -0.294 0.000 1.229 102 Y CB -0.251 37.867 38.460 -0.569 0.000 1.026 102 Y HN -0.102 nan 8.280 nan 0.000 0.554 103 F N 1.117 120.880 119.950 -0.312 0.000 2.134 103 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 103 F C 2.159 177.815 175.800 -0.240 0.000 1.097 103 F CA 1.513 59.310 58.000 -0.338 0.000 1.264 103 F CB -0.272 38.422 39.000 -0.509 0.000 1.001 103 F HN -0.168 nan 8.300 nan 0.000 0.479 104 R N 0.257 120.623 120.500 -0.224 0.000 2.096 104 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 104 R C 2.457 178.574 176.300 -0.306 0.000 1.127 104 R CA 1.218 57.159 56.100 -0.264 0.000 0.968 104 R CB -0.961 29.284 30.300 -0.091 0.000 0.861 104 R HN 0.406 nan 8.270 nan 0.000 0.440 105 A N 0.866 123.538 122.820 -0.247 0.000 1.858 105 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 105 A C 2.402 179.880 177.584 -0.176 0.000 1.190 105 A CA 1.483 53.408 52.037 -0.187 0.000 0.617 105 A CB -0.688 18.207 19.000 -0.173 0.000 0.827 105 A HN 0.113 nan 8.150 nan 0.000 0.443 106 V N 0.069 119.870 119.914 -0.189 0.000 2.332 106 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 106 V C 2.552 178.403 176.094 -0.404 0.000 1.055 106 V CA 1.879 64.085 62.300 -0.156 0.000 1.038 106 V CB -0.671 31.129 31.823 -0.038 0.000 0.651 106 V HN 0.553 nan 8.190 nan 0.000 0.450 107 L N -0.481 120.280 121.223 -0.771 0.000 1.994 107 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 107 L C 2.686 179.307 176.870 -0.416 0.000 1.071 107 L CA 2.192 56.501 54.840 -0.885 0.000 0.745 107 L CB -0.548 40.914 42.059 -0.995 0.000 0.892 107 L HN 0.417 nan 8.230 nan 0.000 0.431 108 Q N 0.134 119.751 119.800 -0.304 0.000 2.248 108 Q HA -0.220 4.120 4.340 -0.000 0.000 0.208 108 Q C 1.672 177.610 176.000 -0.103 0.000 0.984 108 Q CA 1.531 57.236 55.803 -0.164 0.000 0.875 108 Q CB 0.150 28.807 28.738 -0.134 0.000 0.910 108 Q HN 0.436 nan 8.270 nan 0.000 0.433 109 R N -0.218 120.222 120.500 -0.101 0.000 2.397 109 R HA 0.052 4.392 4.340 -0.000 0.000 0.241 109 R C -0.160 176.142 176.300 0.003 0.000 0.914 109 R CA 0.433 56.512 56.100 -0.035 0.000 1.071 109 R CB 0.363 30.653 30.300 -0.016 0.000 1.116 109 R HN 0.155 nan 8.270 nan 0.000 0.524 110 D N 3.026 123.420 120.400 -0.009 0.000 2.701 110 D HA -0.204 4.435 4.640 -0.000 0.000 0.235 110 D C -0.424 175.988 176.300 0.186 0.000 1.155 110 D CA 0.825 54.898 54.000 0.121 0.000 0.649 110 D CB -0.813 40.054 40.800 0.112 0.000 1.050 110 D HN 0.443 nan 8.370 nan 0.000 0.425 111 E N 0.645 120.957 120.200 0.187 0.000 2.220 111 E HA 0.005 4.355 4.350 -0.000 0.000 0.272 111 E C 0.192 176.928 176.600 0.228 0.000 1.099 111 E CA -0.373 56.131 56.400 0.174 0.000 0.907 111 E CB 0.413 30.200 29.700 0.144 0.000 1.022 111 E HN 0.065 nan 8.360 nan 0.000 0.428 112 R N 3.328 123.893 120.500 0.108 0.000 4.680 112 R HA 0.107 4.447 4.340 -0.000 0.000 0.222 112 R C -0.163 176.142 176.300 0.009 0.000 1.803 112 R CA -0.116 55.997 56.100 0.022 0.000 1.560 112 R CB -0.595 29.692 30.300 -0.022 0.000 1.412 112 R HN 0.432 nan 8.270 nan 0.000 0.815 113 S N -1.254 114.480 115.700 0.057 0.000 2.722 113 S HA 0.306 4.776 4.470 -0.000 0.000 0.292 113 S C 0.934 175.568 174.600 0.058 0.000 1.135 113 S CA -0.829 57.389 58.200 0.030 0.000 1.003 113 S CB 2.282 65.490 63.200 0.013 0.000 1.067 113 S HN 0.134 nan 8.310 nan 0.000 0.546 114 E N 0.923 121.141 120.200 0.029 0.000 2.152 114 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 114 E C 2.215 178.914 176.600 0.166 0.000 0.983 114 E CA 0.839 57.283 56.400 0.073 0.000 0.818 114 E CB -0.166 29.547 29.700 0.022 0.000 0.758 114 E HN 0.817 nan 8.360 nan 0.000 0.467 115 R N 0.097 120.657 120.500 0.100 0.000 2.115 115 R HA 0.096 4.436 4.340 -0.000 0.000 0.226 115 R C 2.223 178.806 176.300 0.471 0.000 1.100 115 R CA 1.228 57.439 56.100 0.184 0.000 0.980 115 R CB -0.461 29.669 30.300 -0.283 0.000 0.875 115 R HN -0.008 nan 8.270 nan 0.000 0.445 116 A N 1.252 124.311 122.820 0.400 0.000 1.898 116 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 116 A C 1.987 179.790 177.584 0.366 0.000 1.181 116 A CA 1.023 53.350 52.037 0.484 0.000 0.620 116 A CB -0.685 18.588 19.000 0.455 0.000 0.819 116 A HN 0.445 nan 8.150 nan 0.000 0.442 117 F N 1.454 121.474 119.950 0.118 0.000 2.126 117 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 117 F C 2.435 178.243 175.800 0.012 0.000 1.096 117 F CA 2.191 60.199 58.000 0.014 0.000 1.255 117 F CB -0.294 38.677 39.000 -0.048 0.000 0.997 117 F HN 0.096 nan 8.300 nan 0.000 0.479 118 K N 0.168 120.612 120.400 0.073 0.000 2.148 118 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 118 K C 1.911 178.500 176.600 -0.018 0.000 1.050 118 K CA 1.024 57.291 56.287 -0.034 0.000 0.942 118 K CB -1.135 31.458 32.500 0.155 0.000 0.724 118 K HN 0.425 nan 8.250 nan 0.000 0.446 119 L N 1.735 123.021 121.223 0.105 0.000 2.083 119 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 119 L C 2.434 179.187 176.870 -0.195 0.000 1.083 119 L CA 2.620 57.435 54.840 -0.041 0.000 0.752 119 L CB -1.214 40.810 42.059 -0.057 0.000 0.899 119 L HN 0.525 nan 8.230 nan 0.000 0.433 120 T N -3.084 111.372 114.554 -0.163 0.000 2.833 120 T HA -0.250 4.100 4.350 -0.000 0.000 0.269 120 T C 2.097 176.535 174.700 -0.437 0.000 1.054 120 T CA 1.278 63.199 62.100 -0.298 0.000 1.135 120 T CB -0.587 68.151 68.868 -0.217 0.000 0.869 120 T HN 0.431 nan 8.240 nan 0.000 0.466 121 R N 1.024 121.269 120.500 -0.425 0.000 2.096 121 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 121 R C 1.717 177.865 176.300 -0.253 0.000 1.127 121 R CA 1.847 57.726 56.100 -0.367 0.000 0.968 121 R CB -0.318 29.763 30.300 -0.365 0.000 0.861 121 R HN 0.394 nan 8.270 nan 0.000 0.440 122 D N -0.011 120.243 120.400 -0.243 0.000 2.137 122 D HA -0.048 4.592 4.640 -0.000 0.000 0.202 122 D C 1.709 177.785 176.300 -0.374 0.000 0.970 122 D CA 1.301 55.166 54.000 -0.224 0.000 0.837 122 D CB -0.200 40.525 40.800 -0.125 0.000 0.981 122 D HN 0.314 nan 8.370 nan 0.000 0.475 123 A N 0.827 123.316 122.820 -0.552 0.000 1.908 123 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 123 A C 2.338 179.653 177.584 -0.448 0.000 1.181 123 A CA 0.923 52.493 52.037 -0.778 0.000 0.627 123 A CB -0.701 17.598 19.000 -1.169 0.000 0.818 123 A HN 0.200 nan 8.150 nan 0.000 0.445 124 I N -0.932 119.371 120.570 -0.445 0.000 2.315 124 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 124 I C 2.525 178.538 176.117 -0.174 0.000 1.117 124 I CA 1.555 62.632 61.300 -0.371 0.000 1.404 124 I CB -0.258 37.414 38.000 -0.548 0.000 1.071 124 I HN 0.510 nan 8.210 nan 0.000 0.419 125 E N 1.189 121.293 120.200 -0.160 0.000 2.150 125 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 125 E C 2.306 178.863 176.600 -0.072 0.000 0.985 125 E CA 0.926 57.273 56.400 -0.088 0.000 0.814 125 E CB 0.108 29.757 29.700 -0.086 0.000 0.752 125 E HN 0.475 nan 8.360 nan 0.000 0.466 126 L N -0.039 121.101 121.223 -0.140 0.000 2.179 126 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 126 L C 0.752 177.673 176.870 0.085 0.000 1.096 126 L CA 0.446 55.214 54.840 -0.119 0.000 0.779 126 L CB 0.083 41.785 42.059 -0.595 0.000 0.922 126 L HN 0.088 nan 8.230 nan 0.000 0.443 127 N N -0.774 117.952 118.700 0.043 0.000 2.932 127 N HA 0.192 4.932 4.740 -0.000 0.000 0.242 127 N C 0.005 175.562 175.510 0.079 0.000 1.351 127 N CA 0.165 53.279 53.050 0.107 0.000 0.785 127 N CB 1.074 39.642 38.487 0.135 0.000 1.501 127 N HN 0.008 nan 8.380 nan 0.000 0.584 128 A N 1.897 124.795 122.820 0.129 0.000 2.239 128 A HA 0.297 4.617 4.320 -0.000 0.000 0.209 128 A C 1.579 179.413 177.584 0.418 0.000 1.171 128 A CA 1.171 53.379 52.037 0.284 0.000 0.768 128 A CB -0.199 18.964 19.000 0.272 0.000 0.790 128 A HN 0.670 nan 8.150 nan 0.000 0.478 129 A N -0.393 122.585 122.820 0.262 0.000 2.308 129 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 129 A C 0.849 178.598 177.584 0.275 0.000 1.216 129 A CA -0.226 51.971 52.037 0.268 0.000 0.864 129 A CB -0.280 18.837 19.000 0.195 0.000 0.902 129 A HN 0.372 nan 8.150 nan 0.000 0.499 130 N N 0.997 119.821 118.700 0.206 0.000 2.482 130 N HA 0.098 4.838 4.740 -0.000 0.000 0.242 130 N C 0.769 176.386 175.510 0.178 0.000 1.100 130 N CA -0.295 52.788 53.050 0.055 0.000 0.946 130 N CB 0.188 38.635 38.487 -0.066 0.000 1.227 130 N HN 0.512 nan 8.380 nan 0.000 0.508 131 Y N 1.921 122.400 120.300 0.297 0.000 2.256 131 Y HA -0.105 4.445 4.550 -0.000 0.000 0.288 131 Y C 1.838 177.965 175.900 0.378 0.000 1.155 131 Y CA 0.968 59.285 58.100 0.361 0.000 1.203 131 Y CB -0.941 37.653 38.460 0.224 0.000 0.980 131 Y HN 0.220 nan 8.280 nan 0.000 0.530 132 T N 0.603 115.120 114.554 -0.062 0.000 2.788 132 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 132 T C 2.047 176.961 174.700 0.357 0.000 1.044 132 T CA 1.702 63.923 62.100 0.202 0.000 1.139 132 T CB -0.662 68.242 68.868 0.060 0.000 0.867 132 T HN 0.296 nan 8.240 nan 0.000 0.454 133 V N -0.158 119.849 119.914 0.155 0.000 2.295 133 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 133 V C 2.083 178.226 176.094 0.082 0.000 1.049 133 V CA 1.486 63.784 62.300 -0.004 0.000 1.024 133 V CB -0.740 30.783 31.823 -0.500 0.000 0.648 133 V HN 0.610 nan 8.190 nan 0.000 0.447 134 W N -0.600 120.804 121.300 0.173 0.000 2.363 134 W HA -0.163 4.497 4.660 -0.000 0.000 0.296 134 W C 2.647 179.360 176.519 0.322 0.000 1.212 134 W CA 1.585 59.031 57.345 0.168 0.000 1.260 134 W CB -0.483 29.070 29.460 0.155 0.000 1.131 134 W HN 0.384 nan 8.180 nan 0.000 0.530 135 H N -0.964 118.421 119.070 0.526 0.000 2.326 135 H HA -0.235 4.321 4.556 -0.000 0.000 0.301 135 H C 1.957 177.550 175.328 0.442 0.000 1.081 135 H CA 2.024 58.350 56.048 0.463 0.000 1.334 135 H CB -0.969 29.048 29.762 0.425 0.000 1.385 135 H HN 0.085 nan 8.280 nan 0.000 0.504 136 F N 1.506 121.526 119.950 0.116 0.000 2.126 136 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 136 F C 2.814 178.682 175.800 0.113 0.000 1.096 136 F CA 1.908 59.930 58.000 0.036 0.000 1.255 136 F CB -0.473 38.634 39.000 0.178 0.000 0.997 136 F HN 0.128 nan 8.300 nan 0.000 0.479 137 R N 0.219 120.828 120.500 0.181 0.000 2.105 137 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 137 R C 2.434 178.874 176.300 0.234 0.000 1.135 137 R CA 1.538 57.716 56.100 0.130 0.000 0.967 137 R CB -0.230 30.120 30.300 0.083 0.000 0.861 137 R HN 0.268 nan 8.270 nan 0.000 0.442 138 R N -0.323 120.368 120.500 0.318 0.000 2.092 138 R HA -0.061 4.278 4.340 -0.000 0.000 0.231 138 R C 2.274 178.736 176.300 0.270 0.000 1.119 138 R CA 1.303 57.656 56.100 0.421 0.000 0.970 138 R CB -0.154 30.420 30.300 0.457 0.000 0.864 138 R HN 0.103 nan 8.270 nan 0.000 0.440 139 V N 1.633 121.561 119.914 0.023 0.000 2.295 139 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 139 V C 2.310 178.322 176.094 -0.137 0.000 1.049 139 V CA 1.696 63.945 62.300 -0.085 0.000 1.024 139 V CB -0.401 31.298 31.823 -0.207 0.000 0.648 139 V HN 0.295 nan 8.190 nan 0.000 0.447 140 L N -0.884 120.196 121.223 -0.240 0.000 2.046 140 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 140 L C 2.444 179.227 176.870 -0.146 0.000 1.077 140 L CA 1.392 56.103 54.840 -0.214 0.000 0.747 140 L CB -0.601 41.361 42.059 -0.162 0.000 0.896 140 L HN 0.298 nan 8.230 nan 0.000 0.432 141 L N -0.037 121.185 121.223 -0.001 0.000 2.081 141 L HA -0.314 4.026 4.340 -0.000 0.000 0.212 141 L C 3.365 180.172 176.870 -0.105 0.000 1.080 141 L CA 1.900 56.736 54.840 -0.007 0.000 0.754 141 L CB -0.809 41.430 42.059 0.300 0.000 0.893 141 L HN 0.327 nan 8.230 nan 0.000 0.433 142 R N -0.472 119.959 120.500 -0.116 0.000 2.052 142 R HA -0.079 4.261 4.340 -0.000 0.000 0.226 142 R C 2.257 178.451 176.300 -0.176 0.000 1.145 142 R CA 1.535 57.501 56.100 -0.223 0.000 0.952 142 R CB -1.554 28.601 30.300 -0.243 0.000 0.847 142 R HN 0.288 nan 8.270 nan 0.000 0.431 143 S N 1.269 116.883 115.700 -0.144 0.000 2.368 143 S HA -0.094 4.376 4.470 -0.000 0.000 0.226 143 S C 1.876 176.391 174.600 -0.141 0.000 1.044 143 S CA 1.747 59.871 58.200 -0.126 0.000 1.062 143 S CB -0.302 62.829 63.200 -0.115 0.000 0.931 143 S HN 0.473 nan 8.310 nan 0.000 0.440 144 L N 0.985 122.098 121.223 -0.183 0.000 2.612 144 L HA 0.173 4.513 4.340 -0.000 0.000 0.230 144 L C 0.239 176.989 176.870 -0.200 0.000 1.140 144 L CA 0.047 54.766 54.840 -0.201 0.000 0.896 144 L CB -0.710 41.177 42.059 -0.286 0.000 1.065 144 L HN 0.293 nan 8.230 nan 0.000 0.447 145 Q N 1.203 120.893 119.800 -0.183 0.000 2.431 145 Q HA -0.177 4.163 4.340 -0.000 0.000 0.344 145 Q C -0.248 175.654 176.000 -0.164 0.000 1.384 145 Q CA 0.620 56.326 55.803 -0.162 0.000 0.984 145 Q CB -0.735 27.926 28.738 -0.129 0.000 1.204 145 Q HN 0.358 nan 8.270 nan 0.000 0.392 146 K N 0.901 121.180 120.400 -0.202 0.000 2.168 146 K HA 0.097 4.417 4.320 -0.000 0.000 0.258 146 K C 0.078 176.621 176.600 -0.096 0.000 1.010 146 K CA -0.495 55.668 56.287 -0.208 0.000 0.929 146 K CB 0.467 32.752 32.500 -0.359 0.000 0.998 146 K HN 0.150 nan 8.250 nan 0.000 0.479 147 D N 2.197 122.556 120.400 -0.068 0.000 2.349 147 D HA -0.010 4.630 4.640 -0.000 0.000 0.266 147 D C 1.004 177.321 176.300 0.028 0.000 1.293 147 D CA 0.170 54.158 54.000 -0.019 0.000 0.926 147 D CB 0.257 41.047 40.800 -0.016 0.000 1.090 147 D HN 0.344 nan 8.370 nan 0.000 0.502 148 L N 2.825 124.081 121.223 0.054 0.000 2.201 148 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 148 L C 2.044 178.960 176.870 0.078 0.000 1.105 148 L CA 0.619 55.524 54.840 0.107 0.000 0.775 148 L CB -0.207 41.946 42.059 0.156 0.000 0.913 148 L HN 0.428 nan 8.230 nan 0.000 0.440 149 Q N 0.234 120.062 119.800 0.047 0.000 2.224 149 Q HA -0.210 4.130 4.340 -0.000 0.000 0.203 149 Q C 1.956 177.975 176.000 0.032 0.000 0.970 149 Q CA 1.250 57.070 55.803 0.028 0.000 0.865 149 Q CB 0.071 28.818 28.738 0.015 0.000 0.922 149 Q HN 0.285 nan 8.270 nan 0.000 0.445 150 E N -0.014 120.213 120.200 0.045 0.000 2.072 150 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 150 E C 1.583 178.244 176.600 0.101 0.000 0.982 150 E CA 1.195 57.627 56.400 0.054 0.000 0.803 150 E CB -0.109 29.615 29.700 0.040 0.000 0.755 150 E HN 0.309 nan 8.360 nan 0.000 0.453 151 E N -0.559 119.722 120.200 0.134 0.000 2.153 151 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 151 E C 1.766 178.478 176.600 0.187 0.000 0.988 151 E CA 1.143 57.679 56.400 0.226 0.000 0.811 151 E CB -0.134 29.723 29.700 0.261 0.000 0.746 151 E HN 0.221 nan 8.360 nan 0.000 0.466 152 M N 0.581 120.224 119.600 0.071 0.000 2.159 152 M HA -0.110 4.369 4.480 -0.000 0.000 0.263 152 M C 1.501 177.765 176.300 -0.060 0.000 1.063 152 M CA 1.149 56.430 55.300 -0.033 0.000 1.110 152 M CB -0.917 31.645 32.600 -0.062 0.000 1.374 152 M HN 0.171 nan 8.290 nan 0.000 0.411 153 N N -0.433 118.271 118.700 0.007 0.000 2.188 153 N HA -0.174 4.565 4.740 -0.000 0.000 0.184 153 N C 1.687 177.222 175.510 0.042 0.000 1.018 153 N CA 1.053 54.103 53.050 0.001 0.000 0.858 153 N CB -0.680 37.825 38.487 0.031 0.000 0.989 153 N HN 0.371 nan 8.380 nan 0.000 0.426 154 Y N 1.628 121.915 120.300 -0.022 0.000 2.070 154 Y HA -0.144 4.406 4.550 -0.000 0.000 0.280 154 Y C 2.312 178.204 175.900 -0.015 0.000 1.148 154 Y CA 1.155 59.255 58.100 -0.001 0.000 1.125 154 Y CB -0.695 37.791 38.460 0.044 0.000 0.975 154 Y HN -0.088 nan 8.280 nan 0.000 0.492 155 I N 0.440 120.960 120.570 -0.082 0.000 2.361 155 I HA -0.278 3.892 4.170 -0.000 0.000 0.251 155 I C 2.227 178.126 176.117 -0.364 0.000 1.133 155 I CA 1.223 62.372 61.300 -0.252 0.000 1.413 155 I CB -0.616 37.327 38.000 -0.094 0.000 1.073 155 I HN 0.379 nan 8.210 nan 0.000 0.424 156 I N 0.068 120.428 120.570 -0.351 0.000 2.286 156 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 156 I C 2.497 178.509 176.117 -0.174 0.000 1.115 156 I CA 1.304 62.354 61.300 -0.416 0.000 1.392 156 I CB -0.717 37.055 38.000 -0.379 0.000 1.065 156 I HN 0.272 nan 8.210 nan 0.000 0.418 157 A N 1.211 123.934 122.820 -0.162 0.000 1.872 157 A HA -0.120 4.199 4.320 -0.000 0.000 0.214 157 A C 2.226 179.714 177.584 -0.160 0.000 1.187 157 A CA 0.979 52.947 52.037 -0.115 0.000 0.614 157 A CB -0.462 18.485 19.000 -0.088 0.000 0.826 157 A HN 0.241 nan 8.150 nan 0.000 0.442 158 I N 0.250 120.656 120.570 -0.274 0.000 2.163 158 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 158 I C 2.439 178.423 176.117 -0.222 0.000 1.085 158 I CA 1.533 62.676 61.300 -0.261 0.000 1.347 158 I CB -1.163 36.632 38.000 -0.341 0.000 1.044 158 I HN 0.311 nan 8.210 nan 0.000 0.408 159 I N 0.610 121.006 120.570 -0.290 0.000 2.226 159 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 159 I C 2.419 178.426 176.117 -0.182 0.000 1.100 159 I CA 1.280 62.371 61.300 -0.347 0.000 1.374 159 I CB -0.366 37.313 38.000 -0.534 0.000 1.057 159 I HN 0.245 nan 8.210 nan 0.000 0.413 160 E N 0.655 120.804 120.200 -0.086 0.000 2.160 160 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 160 E C 2.301 178.871 176.600 -0.051 0.000 0.991 160 E CA 1.602 57.972 56.400 -0.049 0.000 0.810 160 E CB -0.062 29.634 29.700 -0.008 0.000 0.742 160 E HN 0.626 nan 8.360 nan 0.000 0.466 161 E N 0.646 120.808 120.200 -0.063 0.000 2.299 161 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 161 E C 0.816 177.393 176.600 -0.037 0.000 0.998 161 E CA 0.603 56.977 56.400 -0.043 0.000 0.851 161 E CB -0.047 29.626 29.700 -0.044 0.000 0.795 161 E HN 0.255 nan 8.360 nan 0.000 0.492 162 Q N -0.366 119.397 119.800 -0.062 0.000 3.048 162 Q HA 0.157 4.497 4.340 -0.000 0.000 0.337 162 Q C -2.196 173.767 176.000 -0.062 0.000 0.845 162 Q CA -1.345 54.431 55.803 -0.046 0.000 0.942 162 Q CB 1.926 30.640 28.738 -0.040 0.000 1.454 162 Q HN 0.286 nan 8.270 nan 0.000 0.392 163 P HA -0.143 nan 4.420 nan 0.000 0.231 163 P C 0.463 177.871 177.300 0.181 0.000 1.158 163 P CA 0.894 64.064 63.100 0.117 0.000 0.763 163 P CB 0.417 32.190 31.700 0.122 0.000 0.805 164 K N -0.653 119.755 120.400 0.013 0.000 2.373 164 K HA 0.117 4.437 4.320 -0.000 0.000 0.202 164 K C 0.647 177.067 176.600 -0.299 0.000 1.025 164 K CA -0.271 55.956 56.287 -0.100 0.000 1.115 164 K CB -0.109 32.420 32.500 0.048 0.000 0.858 164 K HN 0.123 nan 8.250 nan 0.000 0.525 165 N N 0.651 119.226 118.700 -0.209 0.000 2.458 165 N HA 0.011 4.751 4.740 -0.000 0.000 0.270 165 N C 0.572 175.988 175.510 -0.155 0.000 1.102 165 N CA 0.138 53.119 53.050 -0.114 0.000 0.967 165 N CB 0.534 38.995 38.487 -0.043 0.000 1.078 165 N HN -0.052 nan 8.380 nan 0.000 0.471 166 Y N 2.592 122.886 120.300 -0.009 0.000 2.200 166 Y HA -0.171 4.379 4.550 -0.000 0.000 0.290 166 Y C 2.102 178.033 175.900 0.052 0.000 1.137 166 Y CA 1.332 59.482 58.100 0.083 0.000 1.163 166 Y CB 0.154 38.687 38.460 0.121 0.000 0.988 166 Y HN 0.577 nan 8.280 nan 0.000 0.518 167 Q N -0.319 119.559 119.800 0.131 0.000 2.124 167 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 167 Q C 2.520 178.260 176.000 -0.434 0.000 0.977 167 Q CA 1.923 57.679 55.803 -0.079 0.000 0.850 167 Q CB -0.818 27.872 28.738 -0.080 0.000 0.901 167 Q HN 0.553 nan 8.270 nan 0.000 0.429 168 V N -3.450 116.174 119.914 -0.484 0.000 2.548 168 V HA -0.140 3.980 4.120 -0.000 0.000 0.249 168 V C 1.537 177.346 176.094 -0.474 0.000 1.055 168 V CA 1.272 63.154 62.300 -0.696 0.000 1.065 168 V CB -0.927 30.542 31.823 -0.589 0.000 0.681 168 V HN 0.349 nan 8.190 nan 0.000 0.462 169 W N 0.202 121.340 121.300 -0.269 0.000 2.436 169 W HA 0.057 4.717 4.660 -0.000 0.000 0.284 169 W C 2.643 179.071 176.519 -0.151 0.000 1.225 169 W CA 1.336 58.554 57.345 -0.212 0.000 1.271 169 W CB -0.423 28.956 29.460 -0.134 0.000 1.114 169 W HN 0.441 nan 8.180 nan 0.000 0.559 170 H N -1.528 117.559 119.070 0.030 0.000 2.357 170 H HA -0.200 4.356 4.556 -0.000 0.000 0.301 170 H C 2.087 177.336 175.328 -0.132 0.000 1.082 170 H CA 2.442 58.469 56.048 -0.035 0.000 1.342 170 H CB -0.504 29.256 29.762 -0.002 0.000 1.389 170 H HN 0.150 nan 8.280 nan 0.000 0.511 171 H N 0.340 119.182 119.070 -0.380 0.000 2.319 171 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 171 H C 2.616 177.696 175.328 -0.414 0.000 1.092 171 H CA 2.089 57.870 56.048 -0.446 0.000 1.302 171 H CB -0.098 29.325 29.762 -0.565 0.000 1.373 171 H HN 0.230 nan 8.280 nan 0.000 0.497 172 R N 0.301 120.591 120.500 -0.349 0.000 2.081 172 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 172 R C 2.546 178.690 176.300 -0.259 0.000 1.131 172 R CA 1.661 57.556 56.100 -0.342 0.000 0.960 172 R CB -0.189 29.874 30.300 -0.396 0.000 0.856 172 R HN 0.334 nan 8.270 nan 0.000 0.436 173 R N 0.067 120.426 120.500 -0.236 0.000 2.096 173 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 173 R C 2.033 178.070 176.300 -0.438 0.000 1.127 173 R CA 1.443 57.350 56.100 -0.322 0.000 0.968 173 R CB -0.106 29.882 30.300 -0.521 0.000 0.861 173 R HN 0.111 nan 8.270 nan 0.000 0.440 174 V N 1.392 120.943 119.914 -0.604 0.000 2.407 174 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 174 V C 2.359 177.937 176.094 -0.860 0.000 1.055 174 V CA 1.592 63.441 62.300 -0.752 0.000 1.049 174 V CB -0.368 30.887 31.823 -0.946 0.000 0.662 174 V HN 0.345 nan 8.190 nan 0.000 0.455 175 L N -0.504 120.291 121.223 -0.713 0.000 2.017 175 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 175 L C 2.493 179.310 176.870 -0.088 0.000 1.073 175 L CA 1.241 55.824 54.840 -0.428 0.000 0.745 175 L CB -0.673 41.194 42.059 -0.320 0.000 0.894 175 L HN 0.200 nan 8.230 nan 0.000 0.432 176 V N -0.153 119.752 119.914 -0.015 0.000 2.407 176 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 176 V C 2.348 178.648 176.094 0.343 0.000 1.055 176 V CA 1.708 64.114 62.300 0.178 0.000 1.049 176 V CB -0.480 31.540 31.823 0.328 0.000 0.662 176 V HN 0.454 nan 8.190 nan 0.000 0.455 177 E N -1.023 119.373 120.200 0.326 0.000 2.051 177 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 177 E C 2.130 178.964 176.600 0.390 0.000 0.991 177 E CA 1.597 58.234 56.400 0.396 0.000 0.799 177 E CB -0.183 29.673 29.700 0.260 0.000 0.748 177 E HN 0.639 nan 8.360 nan 0.000 0.449 178 W N 0.852 122.226 121.300 0.122 0.000 2.335 178 W HA -0.123 4.537 4.660 -0.000 0.000 0.311 178 W C 2.022 178.589 176.519 0.079 0.000 1.213 178 W CA 0.807 58.198 57.345 0.076 0.000 1.274 178 W CB -0.946 28.534 29.460 0.032 0.000 1.148 178 W HN 0.109 nan 8.180 nan 0.000 0.498 179 L N 0.382 121.802 121.223 0.327 0.000 2.395 179 L HA -0.055 4.285 4.340 -0.000 0.000 0.218 179 L C 1.178 178.159 176.870 0.184 0.000 1.130 179 L CA 0.695 55.654 54.840 0.199 0.000 0.826 179 L CB -0.690 41.447 42.059 0.131 0.000 0.941 179 L HN -0.127 nan 8.230 nan 0.000 0.451 180 K N 0.841 121.403 120.400 0.271 0.000 3.016 180 K HA -0.228 4.092 4.320 -0.000 0.000 0.262 180 K C -0.237 176.496 176.600 0.223 0.000 1.043 180 K CA 0.841 57.348 56.287 0.368 0.000 0.761 180 K CB -1.687 30.973 32.500 0.266 0.000 1.230 180 K HN 0.378 nan 8.250 nan 0.000 0.485 181 D N 0.223 120.640 120.400 0.028 0.000 2.462 181 D HA 0.254 4.894 4.640 -0.000 0.000 0.245 181 D C -1.807 174.289 176.300 -0.340 0.000 1.122 181 D CA -1.954 51.970 54.000 -0.127 0.000 0.864 181 D CB 1.301 42.076 40.800 -0.042 0.000 1.098 181 D HN -0.068 nan 8.370 nan 0.000 0.541 182 P HA 0.068 nan 4.420 nan 0.000 0.274 182 P C 0.879 177.994 177.300 -0.308 0.000 1.352 182 P CA -0.036 62.688 63.100 -0.626 0.000 0.947 182 P CB 0.330 31.293 31.700 -1.229 0.000 1.437 183 S N 0.201 115.775 115.700 -0.211 0.000 2.420 183 S HA -0.233 4.237 4.470 -0.000 0.000 0.237 183 S C 1.924 176.472 174.600 -0.087 0.000 1.023 183 S CA 1.202 59.328 58.200 -0.125 0.000 0.991 183 S CB -0.937 62.212 63.200 -0.086 0.000 0.792 183 S HN 0.242 nan 8.310 nan 0.000 0.488 184 Q N -0.025 119.728 119.800 -0.080 0.000 2.339 184 Q HA 0.063 4.403 4.340 -0.000 0.000 0.205 184 Q C 1.991 178.002 176.000 0.019 0.000 0.925 184 Q CA 0.473 56.254 55.803 -0.036 0.000 0.898 184 Q CB 0.031 28.735 28.738 -0.056 0.000 1.013 184 Q HN 0.467 nan 8.270 nan 0.000 0.504 185 E N 1.379 121.587 120.200 0.013 0.000 2.026 185 E HA -0.232 4.118 4.350 -0.000 0.000 0.206 185 E C 2.042 178.707 176.600 0.107 0.000 1.028 185 E CA 1.215 57.688 56.400 0.123 0.000 0.845 185 E CB -0.614 29.130 29.700 0.073 0.000 0.772 185 E HN 0.341 nan 8.360 nan 0.000 0.462 186 L N 0.576 121.784 121.223 -0.025 0.000 2.081 186 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 186 L C 2.669 179.465 176.870 -0.123 0.000 1.080 186 L CA 1.731 56.503 54.840 -0.113 0.000 0.754 186 L CB -0.471 41.485 42.059 -0.172 0.000 0.893 186 L HN 0.253 nan 8.230 nan 0.000 0.433 187 E N -0.038 120.132 120.200 -0.050 0.000 2.107 187 E HA -0.236 4.113 4.350 -0.000 0.000 0.191 187 E C 2.156 178.763 176.600 0.013 0.000 0.982 187 E CA 0.826 57.205 56.400 -0.035 0.000 0.809 187 E CB -0.077 29.619 29.700 -0.006 0.000 0.756 187 E HN 0.368 nan 8.360 nan 0.000 0.459 188 F N 1.468 121.382 119.950 -0.060 0.000 2.102 188 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 188 F C 1.858 177.639 175.800 -0.031 0.000 1.105 188 F CA 1.481 59.452 58.000 -0.049 0.000 1.239 188 F CB -0.272 38.698 39.000 -0.051 0.000 0.991 188 F HN -0.002 nan 8.300 nan 0.000 0.474 189 I N 0.479 120.940 120.570 -0.182 0.000 2.226 189 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 189 I C 2.680 178.612 176.117 -0.310 0.000 1.100 189 I CA 1.205 62.342 61.300 -0.272 0.000 1.374 189 I CB -0.959 36.993 38.000 -0.079 0.000 1.057 189 I HN 0.268 nan 8.210 nan 0.000 0.413 190 A N 0.414 123.087 122.820 -0.244 0.000 1.972 190 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 190 A C 1.894 179.408 177.584 -0.118 0.000 1.169 190 A CA 1.963 53.908 52.037 -0.152 0.000 0.635 190 A CB -0.488 18.431 19.000 -0.134 0.000 0.810 190 A HN 0.353 nan 8.150 nan 0.000 0.446 191 D N 0.020 120.316 120.400 -0.173 0.000 2.123 191 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 191 D C 1.906 178.092 176.300 -0.189 0.000 0.976 191 D CA 0.832 54.742 54.000 -0.150 0.000 0.831 191 D CB -0.235 40.484 40.800 -0.135 0.000 0.974 191 D HN 0.340 nan 8.370 nan 0.000 0.469 192 I N 0.897 121.276 120.570 -0.319 0.000 2.202 192 I HA -0.169 4.001 4.170 -0.000 0.000 0.242 192 I C 2.413 178.438 176.117 -0.152 0.000 1.091 192 I CA 0.716 61.867 61.300 -0.249 0.000 1.368 192 I CB -0.920 36.908 38.000 -0.288 0.000 1.058 192 I HN 0.053 nan 8.210 nan 0.000 0.410 193 L N 0.650 121.756 121.223 -0.195 0.000 2.450 193 L HA -0.177 4.163 4.340 -0.000 0.000 0.224 193 L C 2.128 178.965 176.870 -0.056 0.000 1.149 193 L CA 0.680 55.422 54.840 -0.163 0.000 0.816 193 L CB -0.598 41.297 42.059 -0.274 0.000 0.932 193 L HN 0.372 nan 8.230 nan 0.000 0.449 194 N N 0.512 119.180 118.700 -0.053 0.000 2.416 194 N HA -0.134 4.606 4.740 -0.000 0.000 0.177 194 N C 1.762 177.265 175.510 -0.011 0.000 1.036 194 N CA 0.769 53.808 53.050 -0.018 0.000 0.901 194 N CB 0.360 38.837 38.487 -0.017 0.000 0.976 194 N HN 0.606 nan 8.380 nan 0.000 0.444 195 Q N -1.171 118.615 119.800 -0.023 0.000 2.376 195 Q HA 0.098 4.438 4.340 -0.000 0.000 0.206 195 Q C -0.614 175.393 176.000 0.011 0.000 0.921 195 Q CA 0.545 56.344 55.803 -0.007 0.000 0.911 195 Q CB 0.525 29.253 28.738 -0.016 0.000 1.032 195 Q HN -0.094 nan 8.270 nan 0.000 0.510 196 D N -0.257 120.151 120.400 0.013 0.000 2.351 196 D HA 0.267 4.907 4.640 -0.000 0.000 0.235 196 D C -0.286 176.051 176.300 0.061 0.000 1.331 196 D CA -0.093 53.933 54.000 0.044 0.000 0.959 196 D CB 1.049 41.880 40.800 0.052 0.000 1.432 196 D HN 0.144 nan 8.370 nan 0.000 0.544 197 A N 3.130 126.007 122.820 0.095 0.000 2.259 197 A HA -0.079 4.241 4.320 -0.000 0.000 0.212 197 A C 1.361 179.165 177.584 0.367 0.000 1.178 197 A CA 0.954 53.098 52.037 0.178 0.000 0.734 197 A CB 0.008 19.103 19.000 0.158 0.000 0.774 197 A HN 0.435 nan 8.150 nan 0.000 0.481 198 K N -0.301 120.266 120.400 0.277 0.000 2.469 198 K HA 0.087 4.407 4.320 -0.000 0.000 0.204 198 K C 0.037 176.818 176.600 0.302 0.000 1.047 198 K CA -0.424 56.059 56.287 0.327 0.000 1.072 198 K CB 0.273 32.885 32.500 0.186 0.000 0.863 198 K HN 0.289 nan 8.250 nan 0.000 0.530 199 N N 1.470 120.296 118.700 0.209 0.000 2.417 199 N HA -0.118 4.622 4.740 -0.000 0.000 0.272 199 N C 0.499 176.094 175.510 0.142 0.000 1.304 199 N CA 0.492 53.623 53.050 0.134 0.000 0.906 199 N CB 0.257 38.774 38.487 0.049 0.000 1.135 199 N HN 0.183 nan 8.380 nan 0.000 0.483 200 Y N 4.730 125.013 120.300 -0.028 0.000 2.165 200 Y HA -0.247 4.303 4.550 -0.000 0.000 0.286 200 Y C 2.139 177.858 175.900 -0.302 0.000 1.155 200 Y CA 1.734 59.763 58.100 -0.118 0.000 1.164 200 Y CB 0.012 38.330 38.460 -0.237 0.000 0.978 200 Y HN 0.714 nan 8.280 nan 0.000 0.513 201 H N -1.219 117.691 119.070 -0.267 0.000 2.352 201 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 201 H C 2.335 176.991 175.328 -1.120 0.000 1.097 201 H CA 1.278 56.848 56.048 -0.796 0.000 1.311 201 H CB -0.693 28.265 29.762 -1.339 0.000 1.377 201 H HN 0.485 nan 8.280 nan 0.000 0.504 202 A N 0.964 123.281 122.820 -0.839 0.000 1.858 202 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 202 A C 2.307 179.617 177.584 -0.456 0.000 1.190 202 A CA 1.429 53.024 52.037 -0.737 0.000 0.617 202 A CB -1.249 17.472 19.000 -0.466 0.000 0.827 202 A HN 0.450 nan 8.150 nan 0.000 0.443 203 W N -0.342 120.783 121.300 -0.291 0.000 2.363 203 W HA -0.131 4.529 4.660 -0.000 0.000 0.296 203 W C 2.648 178.988 176.519 -0.299 0.000 1.212 203 W CA 1.390 58.576 57.345 -0.266 0.000 1.260 203 W CB -0.145 29.117 29.460 -0.330 0.000 1.131 203 W HN 0.498 nan 8.180 nan 0.000 0.530 204 Q N -0.456 119.257 119.800 -0.145 0.000 2.046 204 Q HA -0.287 4.053 4.340 -0.000 0.000 0.200 204 Q C 2.098 178.108 176.000 0.018 0.000 0.975 204 Q CA 2.000 57.734 55.803 -0.115 0.000 0.836 204 Q CB -0.373 28.298 28.738 -0.112 0.000 0.896 204 Q HN 0.374 nan 8.270 nan 0.000 0.428 205 H N 0.115 119.125 119.070 -0.101 0.000 2.353 205 H HA -0.076 4.480 4.556 -0.000 0.000 0.300 205 H C 2.101 177.547 175.328 0.197 0.000 1.090 205 H CA 2.035 58.147 56.048 0.107 0.000 1.327 205 H CB 0.086 29.929 29.762 0.135 0.000 1.383 205 H HN 0.109 nan 8.280 nan 0.000 0.508 206 R N 0.076 120.627 120.500 0.085 0.000 2.091 206 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 206 R C 2.265 178.563 176.300 -0.004 0.000 1.136 206 R CA 1.928 58.038 56.100 0.016 0.000 0.959 206 R CB -0.016 30.259 30.300 -0.041 0.000 0.856 206 R HN 0.530 nan 8.270 nan 0.000 0.437 207 Q N -1.096 118.680 119.800 -0.040 0.000 2.119 207 Q HA -0.217 4.123 4.340 -0.000 0.000 0.201 207 Q C 1.703 177.733 176.000 0.050 0.000 0.972 207 Q CA 1.557 57.275 55.803 -0.142 0.000 0.847 207 Q CB -0.214 28.184 28.738 -0.567 0.000 0.903 207 Q HN 0.475 nan 8.270 nan 0.000 0.433 208 W N 0.907 122.158 121.300 -0.082 0.000 2.355 208 W HA -0.203 4.457 4.660 -0.000 0.000 0.309 208 W C 1.844 178.343 176.519 -0.032 0.000 1.206 208 W CA 1.319 58.640 57.345 -0.041 0.000 1.284 208 W CB -0.441 28.978 29.460 -0.068 0.000 1.145 208 W HN -0.191 nan 8.180 nan 0.000 0.502 209 V N 1.592 121.373 119.914 -0.222 0.000 2.233 209 V HA -0.362 3.758 4.120 -0.000 0.000 0.247 209 V C 2.343 178.254 176.094 -0.305 0.000 1.050 209 V CA 2.407 64.477 62.300 -0.384 0.000 1.010 209 V CB -1.102 30.611 31.823 -0.184 0.000 0.637 209 V HN 0.243 nan 8.190 nan 0.000 0.444 210 I N -0.349 120.046 120.570 -0.293 0.000 2.194 210 I HA -0.366 3.804 4.170 -0.000 0.000 0.246 210 I C 2.653 178.349 176.117 -0.702 0.000 1.093 210 I CA 2.187 63.179 61.300 -0.513 0.000 1.355 210 I CB -0.340 37.334 38.000 -0.544 0.000 1.046 210 I HN 0.388 nan 8.210 nan 0.000 0.413 211 Q N 0.899 120.441 119.800 -0.431 0.000 2.049 211 Q HA -0.255 4.085 4.340 -0.000 0.000 0.198 211 Q C 2.044 177.914 176.000 -0.218 0.000 0.971 211 Q CA 1.667 57.366 55.803 -0.174 0.000 0.833 211 Q CB -0.045 28.758 28.738 0.108 0.000 0.896 211 Q HN 0.282 nan 8.270 nan 0.000 0.434 212 E N -0.735 119.193 120.200 -0.454 0.000 2.110 212 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 212 E C 0.357 176.496 176.600 -0.768 0.000 0.988 212 E CA 1.213 57.203 56.400 -0.682 0.000 0.804 212 E CB -0.012 28.956 29.700 -1.221 0.000 0.745 212 E HN 0.465 nan 8.360 nan 0.000 0.458 213 F N -0.584 119.146 119.950 -0.366 0.000 2.683 213 F HA 0.394 4.921 4.527 -0.000 0.000 0.306 213 F C 0.268 175.954 175.800 -0.190 0.000 1.102 213 F CA -0.316 57.539 58.000 -0.241 0.000 1.244 213 F CB 0.180 39.032 39.000 -0.248 0.000 1.029 213 F HN -0.208 nan 8.300 nan 0.000 0.545 214 R N 1.798 122.242 120.500 -0.095 0.000 3.127 214 R HA -0.187 4.153 4.340 -0.000 0.000 0.247 214 R C -1.124 175.099 176.300 -0.128 0.000 0.896 214 R CA 0.143 56.218 56.100 -0.042 0.000 0.624 214 R CB -1.490 28.894 30.300 0.140 0.000 1.154 214 R HN 0.426 nan 8.270 nan 0.000 0.474 215 L N 1.379 122.361 121.223 -0.402 0.000 2.956 215 L HA 0.194 4.534 4.340 -0.000 0.000 0.232 215 L C 0.686 177.383 176.870 -0.289 0.000 1.291 215 L CA -0.528 54.161 54.840 -0.253 0.000 1.122 215 L CB 0.027 41.957 42.059 -0.214 0.000 1.461 215 L HN 0.408 nan 8.230 nan 0.000 0.470 216 W N -0.658 120.626 121.300 -0.028 0.000 2.658 216 W HA -0.015 4.645 4.660 -0.000 0.000 0.263 216 W C 1.819 178.316 176.519 -0.035 0.000 1.274 216 W CA -0.175 57.144 57.345 -0.043 0.000 1.343 216 W CB -0.062 29.346 29.460 -0.087 0.000 1.106 216 W HN 0.310 nan 8.180 nan 0.000 0.615 217 D N 0.817 121.318 120.400 0.169 0.000 2.200 217 D HA -0.233 4.407 4.640 -0.000 0.000 0.192 217 D C 0.973 177.312 176.300 0.065 0.000 1.008 217 D CA 1.694 55.749 54.000 0.092 0.000 0.872 217 D CB -0.544 40.288 40.800 0.054 0.000 0.923 217 D HN 0.302 nan 8.370 nan 0.000 0.447 218 N N -0.904 117.828 118.700 0.054 0.000 2.171 218 N HA 0.024 4.763 4.740 -0.000 0.000 0.212 218 N C 1.042 176.605 175.510 0.089 0.000 1.184 218 N CA -0.079 53.002 53.050 0.052 0.000 0.888 218 N CB 0.755 39.257 38.487 0.026 0.000 1.038 218 N HN -0.033 nan 8.380 nan 0.000 0.517 219 E N 0.884 121.151 120.200 0.112 0.000 2.072 219 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 219 E C 1.536 178.250 176.600 0.189 0.000 0.985 219 E CA 0.718 57.227 56.400 0.181 0.000 0.801 219 E CB -0.128 29.697 29.700 0.209 0.000 0.750 219 E HN 0.216 nan 8.360 nan 0.000 0.452 220 L N 0.847 122.137 121.223 0.111 0.000 2.191 220 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 220 L C 2.214 179.084 176.870 0.000 0.000 1.103 220 L CA 1.830 56.687 54.840 0.029 0.000 0.769 220 L CB -0.460 41.581 42.059 -0.029 0.000 0.908 220 L HN 0.260 nan 8.230 nan 0.000 0.438 221 Q N -2.175 117.651 119.800 0.044 0.000 2.137 221 Q HA -0.233 4.107 4.340 -0.000 0.000 0.198 221 Q C 2.165 178.208 176.000 0.073 0.000 0.960 221 Q CA 1.233 57.055 55.803 0.033 0.000 0.847 221 Q CB -0.256 28.509 28.738 0.045 0.000 0.915 221 Q HN 0.616 nan 8.270 nan 0.000 0.448 222 Y N 0.478 120.780 120.300 0.004 0.000 2.181 222 Y HA -0.200 4.350 4.550 -0.000 0.000 0.288 222 Y C 1.932 177.847 175.900 0.026 0.000 1.146 222 Y CA 1.306 59.419 58.100 0.022 0.000 1.164 222 Y CB -0.319 38.167 38.460 0.044 0.000 0.982 222 Y HN -0.079 nan 8.280 nan 0.000 0.515 223 V N 0.511 120.421 119.914 -0.005 0.000 2.295 223 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 223 V C 2.228 178.195 176.094 -0.212 0.000 1.049 223 V CA 2.298 64.517 62.300 -0.134 0.000 1.024 223 V CB -0.632 31.140 31.823 -0.086 0.000 0.648 223 V HN 0.411 nan 8.190 nan 0.000 0.447 224 D N -0.373 119.931 120.400 -0.160 0.000 2.149 224 D HA -0.225 4.415 4.640 -0.000 0.000 0.198 224 D C 2.436 178.673 176.300 -0.105 0.000 0.990 224 D CA 1.934 55.857 54.000 -0.129 0.000 0.839 224 D CB 0.100 40.842 40.800 -0.098 0.000 0.948 224 D HN 0.606 nan 8.370 nan 0.000 0.460 225 Q N 0.708 120.435 119.800 -0.121 0.000 2.046 225 Q HA -0.065 4.275 4.340 -0.000 0.000 0.200 225 Q C 2.444 178.349 176.000 -0.159 0.000 0.975 225 Q CA 0.824 56.558 55.803 -0.115 0.000 0.836 225 Q CB -0.929 27.750 28.738 -0.099 0.000 0.896 225 Q HN 0.353 nan 8.270 nan 0.000 0.428 226 L N -0.199 120.868 121.223 -0.260 0.000 2.156 226 L HA -0.030 4.309 4.340 -0.000 0.000 0.208 226 L C 2.617 179.391 176.870 -0.161 0.000 1.095 226 L CA 0.690 55.396 54.840 -0.223 0.000 0.770 226 L CB -0.208 41.683 42.059 -0.279 0.000 0.914 226 L HN 0.366 nan 8.230 nan 0.000 0.439 227 L N -0.460 120.641 121.223 -0.203 0.000 2.275 227 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 227 L C 2.428 179.237 176.870 -0.103 0.000 1.119 227 L CA 1.013 55.727 54.840 -0.210 0.000 0.790 227 L CB -0.269 41.584 42.059 -0.342 0.000 0.919 227 L HN 0.241 nan 8.230 nan 0.000 0.443 228 K N -0.159 120.194 120.400 -0.079 0.000 2.116 228 K HA -0.099 4.221 4.320 -0.000 0.000 0.203 228 K C 1.849 178.432 176.600 -0.029 0.000 1.052 228 K CA 0.826 57.088 56.287 -0.042 0.000 0.952 228 K CB 0.124 32.605 32.500 -0.032 0.000 0.729 228 K HN 0.319 nan 8.250 nan 0.000 0.446 229 E N 0.342 120.519 120.200 -0.039 0.000 2.152 229 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 229 E C -0.090 176.508 176.600 -0.002 0.000 0.983 229 E CA 0.757 57.145 56.400 -0.020 0.000 0.818 229 E CB 0.265 29.948 29.700 -0.028 0.000 0.758 229 E HN 0.083 nan 8.360 nan 0.000 0.467 230 D N -0.605 119.792 120.400 -0.004 0.000 2.362 230 D HA -0.028 4.612 4.640 -0.000 0.000 0.232 230 D C -0.041 176.284 176.300 0.042 0.000 1.329 230 D CA -0.159 53.858 54.000 0.027 0.000 0.944 230 D CB 0.945 41.768 40.800 0.038 0.000 1.471 230 D HN -0.123 nan 8.370 nan 0.000 0.533 231 V N 4.334 124.288 119.914 0.068 0.000 3.026 231 V HA -0.025 4.095 4.120 -0.000 0.000 0.265 231 V C 1.708 177.979 176.094 0.294 0.000 1.121 231 V CA 1.524 63.916 62.300 0.154 0.000 1.142 231 V CB -0.319 31.590 31.823 0.143 0.000 0.730 231 V HN 0.425 nan 8.190 nan 0.000 0.503 232 R N 0.263 120.870 120.500 0.179 0.000 2.317 232 R HA 0.117 4.457 4.340 -0.000 0.000 0.208 232 R C 0.696 177.090 176.300 0.158 0.000 0.914 232 R CA -0.170 56.025 56.100 0.159 0.000 1.060 232 R CB -0.125 30.238 30.300 0.105 0.000 1.015 232 R HN 0.380 nan 8.270 nan 0.000 0.498 233 N N 1.627 120.420 118.700 0.155 0.000 2.400 233 N HA -0.071 4.669 4.740 -0.000 0.000 0.267 233 N C 0.467 176.063 175.510 0.142 0.000 1.208 233 N CA 0.262 53.375 53.050 0.106 0.000 0.951 233 N CB 0.607 39.127 38.487 0.055 0.000 1.227 233 N HN 0.016 nan 8.380 nan 0.000 0.488 234 N N 1.919 120.681 118.700 0.104 0.000 2.272 234 N HA -0.104 4.636 4.740 -0.000 0.000 0.185 234 N C 1.084 176.576 175.510 -0.031 0.000 1.014 234 N CA 1.248 54.350 53.050 0.087 0.000 0.870 234 N CB 0.234 38.737 38.487 0.027 0.000 0.975 234 N HN 0.388 nan 8.380 nan 0.000 0.433 235 S N -1.053 114.533 115.700 -0.189 0.000 2.383 235 S HA -0.054 4.416 4.470 -0.000 0.000 0.227 235 S C 1.943 176.054 174.600 -0.815 0.000 1.026 235 S CA 0.928 58.780 58.200 -0.581 0.000 0.981 235 S CB -0.164 62.560 63.200 -0.793 0.000 0.818 235 S HN 0.187 nan 8.310 nan 0.000 0.472 236 V N -0.190 119.396 119.914 -0.547 0.000 2.453 236 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 236 V C 1.824 177.685 176.094 -0.389 0.000 1.048 236 V CA 1.228 63.223 62.300 -0.509 0.000 1.049 236 V CB -0.779 30.844 31.823 -0.333 0.000 0.672 236 V HN 0.567 nan 8.190 nan 0.000 0.457 237 W N 0.589 121.746 121.300 -0.239 0.000 2.388 237 W HA -0.141 4.519 4.660 -0.000 0.000 0.294 237 W C 2.503 178.948 176.519 -0.123 0.000 1.212 237 W CA 1.658 58.877 57.345 -0.209 0.000 1.271 237 W CB -0.497 28.868 29.460 -0.158 0.000 1.126 237 W HN 0.298 nan 8.180 nan 0.000 0.535 238 N N 0.140 118.872 118.700 0.054 0.000 2.188 238 N HA -0.239 4.501 4.740 -0.000 0.000 0.184 238 N C 1.730 177.290 175.510 0.085 0.000 1.018 238 N CA 1.654 54.738 53.050 0.057 0.000 0.858 238 N CB -0.308 38.124 38.487 -0.091 0.000 0.989 238 N HN 0.010 nan 8.380 nan 0.000 0.426 239 Q N 0.758 120.494 119.800 -0.106 0.000 2.084 239 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 239 Q C 2.088 178.218 176.000 0.217 0.000 0.978 239 Q CA 1.409 57.240 55.803 0.047 0.000 0.844 239 Q CB -0.236 28.441 28.738 -0.102 0.000 0.898 239 Q HN 0.332 nan 8.270 nan 0.000 0.426 240 R N -0.981 119.555 120.500 0.059 0.000 2.083 240 R HA -0.213 4.127 4.340 -0.000 0.000 0.237 240 R C 2.371 178.820 176.300 0.249 0.000 1.137 240 R CA 1.720 57.841 56.100 0.035 0.000 0.951 240 R CB -0.509 29.648 30.300 -0.239 0.000 0.851 240 R HN 0.510 nan 8.270 nan 0.000 0.434 241 H N -0.396 118.881 119.070 0.346 0.000 2.423 241 H HA -0.170 4.386 4.556 -0.000 0.000 0.297 241 H C 1.797 177.360 175.328 0.392 0.000 1.075 241 H CA 1.743 58.103 56.048 0.520 0.000 1.342 241 H CB -0.167 29.913 29.762 0.530 0.000 1.395 241 H HN 0.256 nan 8.280 nan 0.000 0.530 242 F N 1.109 121.238 119.950 0.299 0.000 2.102 242 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 242 F C 2.328 178.259 175.800 0.219 0.000 1.105 242 F CA 1.447 59.603 58.000 0.260 0.000 1.239 242 F CB -0.822 38.330 39.000 0.253 0.000 0.991 242 F HN -0.050 nan 8.300 nan 0.000 0.474 243 V N 1.166 121.164 119.914 0.139 0.000 2.237 243 V HA -0.324 3.795 4.120 -0.000 0.000 0.245 243 V C 2.530 178.497 176.094 -0.212 0.000 1.046 243 V CA 2.333 64.647 62.300 0.023 0.000 1.007 243 V CB -0.722 31.196 31.823 0.159 0.000 0.638 243 V HN 0.387 nan 8.190 nan 0.000 0.445 244 I N 1.174 121.637 120.570 -0.179 0.000 2.127 244 I HA -0.256 3.914 4.170 -0.000 0.000 0.241 244 I C 2.638 178.475 176.117 -0.466 0.000 1.075 244 I CA 2.064 63.144 61.300 -0.366 0.000 1.334 244 I CB -0.585 37.136 38.000 -0.466 0.000 1.040 244 I HN 0.499 nan 8.210 nan 0.000 0.405 245 S N 0.254 115.733 115.700 -0.369 0.000 2.474 245 S HA -0.087 4.383 4.470 -0.000 0.000 0.235 245 S C 1.499 175.906 174.600 -0.320 0.000 0.997 245 S CA 0.879 58.916 58.200 -0.272 0.000 0.949 245 S CB -0.400 62.690 63.200 -0.184 0.000 0.766 245 S HN 0.446 nan 8.310 nan 0.000 0.517 246 N N 1.103 119.499 118.700 -0.507 0.000 2.280 246 N HA 0.100 4.840 4.740 -0.000 0.000 0.192 246 N C 1.211 176.168 175.510 -0.923 0.000 1.109 246 N CA 1.126 53.723 53.050 -0.756 0.000 0.855 246 N CB 0.723 38.499 38.487 -1.185 0.000 0.974 246 N HN 0.809 nan 8.380 nan 0.000 0.482 247 T N -2.445 111.691 114.554 -0.695 0.000 3.066 247 T HA -0.007 4.343 4.350 -0.000 0.000 0.176 247 T C 1.986 176.462 174.700 -0.375 0.000 0.826 247 T CA 0.964 62.721 62.100 -0.570 0.000 1.280 247 T CB -0.761 67.829 68.868 -0.462 0.000 2.214 247 T HN 0.012 nan 8.240 nan 0.000 0.399 248 T N -0.331 114.031 114.554 -0.321 0.000 2.821 248 T HA 0.377 4.727 4.350 -0.000 0.000 0.267 248 T C 1.530 176.076 174.700 -0.257 0.000 1.046 248 T CA 1.125 63.071 62.100 -0.257 0.000 1.139 248 T CB -1.450 67.274 68.868 -0.240 0.000 0.871 248 T HN 1.787 nan 8.240 nan 0.000 0.454 249 G N 0.212 108.808 108.800 -0.340 0.000 2.757 249 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.638 249 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.638 249 G C -0.224 174.476 174.900 -0.334 0.000 1.344 249 G CA -0.144 44.799 45.100 -0.261 0.000 0.855 249 G HN 0.373 nan 8.290 nan 0.000 0.537 250 Y N 0.446 120.699 120.300 -0.078 0.000 2.481 250 Y HA 0.265 4.814 4.550 -0.000 0.000 0.247 250 Y C 2.744 178.631 175.900 -0.023 0.000 1.151 250 Y CA 0.947 59.017 58.100 -0.050 0.000 1.238 250 Y CB 0.655 39.088 38.460 -0.045 0.000 1.179 250 Y HN 0.744 nan 8.280 nan 0.000 0.524 251 S N -1.084 114.673 115.700 0.095 0.000 2.474 251 S HA -0.135 4.335 4.470 -0.000 0.000 0.235 251 S C 0.657 175.282 174.600 0.042 0.000 0.997 251 S CA 0.640 58.880 58.200 0.066 0.000 0.949 251 S CB -0.292 62.930 63.200 0.036 0.000 0.766 251 S HN 0.328 nan 8.310 nan 0.000 0.517 252 D N 1.637 122.045 120.400 0.014 0.000 2.344 252 D HA 0.203 4.843 4.640 -0.000 0.000 0.253 252 D C 1.052 177.368 176.300 0.026 0.000 1.255 252 D CA -0.280 53.721 54.000 0.002 0.000 0.894 252 D CB 0.553 41.332 40.800 -0.034 0.000 1.067 252 D HN 0.146 nan 8.370 nan 0.000 0.492 253 R N 2.883 123.408 120.500 0.041 0.000 2.154 253 R HA -0.220 4.120 4.340 -0.000 0.000 0.248 253 R C 1.855 178.183 176.300 0.045 0.000 1.155 253 R CA 1.681 57.816 56.100 0.059 0.000 0.979 253 R CB -0.124 30.212 30.300 0.060 0.000 0.869 253 R HN 0.540 nan 8.270 nan 0.000 0.452 254 A N 0.237 123.071 122.820 0.023 0.000 1.930 254 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 254 A C 2.278 179.867 177.584 0.008 0.000 1.175 254 A CA 1.152 53.197 52.037 0.013 0.000 0.627 254 A CB -0.180 18.819 19.000 -0.001 0.000 0.815 254 A HN 0.121 nan 8.150 nan 0.000 0.443 255 V N -0.383 119.528 119.914 -0.006 0.000 2.323 255 V HA -0.174 3.945 4.120 -0.000 0.000 0.244 255 V C 2.436 178.553 176.094 0.039 0.000 1.041 255 V CA 1.686 63.970 62.300 -0.028 0.000 1.025 255 V CB -0.772 30.987 31.823 -0.107 0.000 0.656 255 V HN 0.556 nan 8.190 nan 0.000 0.451 256 L N 0.563 121.836 121.223 0.083 0.000 2.042 256 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 256 L C 2.447 179.365 176.870 0.080 0.000 1.076 256 L CA 2.357 57.277 54.840 0.134 0.000 0.749 256 L CB -0.692 41.434 42.059 0.112 0.000 0.893 256 L HN 0.475 nan 8.230 nan 0.000 0.432 257 E N -0.718 119.517 120.200 0.058 0.000 2.072 257 E HA -0.283 4.067 4.350 -0.000 0.000 0.191 257 E C 2.431 179.065 176.600 0.057 0.000 0.985 257 E CA 0.999 57.426 56.400 0.045 0.000 0.801 257 E CB -0.180 29.546 29.700 0.043 0.000 0.750 257 E HN 0.479 nan 8.360 nan 0.000 0.452 258 R N 0.312 120.847 120.500 0.058 0.000 2.073 258 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 258 R C 2.067 178.444 176.300 0.127 0.000 1.134 258 R CA 1.628 57.767 56.100 0.066 0.000 0.952 258 R CB -0.016 30.298 30.300 0.023 0.000 0.850 258 R HN 0.132 nan 8.270 nan 0.000 0.433 259 E N 0.139 120.432 120.200 0.156 0.000 2.047 259 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 259 E C 2.104 178.880 176.600 0.293 0.000 0.987 259 E CA 1.098 57.671 56.400 0.288 0.000 0.799 259 E CB -0.287 29.649 29.700 0.394 0.000 0.752 259 E HN 0.187 nan 8.360 nan 0.000 0.449 260 V N 1.194 121.193 119.914 0.142 0.000 2.407 260 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 260 V C 2.538 178.656 176.094 0.040 0.000 1.055 260 V CA 1.874 64.200 62.300 0.042 0.000 1.049 260 V CB -0.425 31.363 31.823 -0.059 0.000 0.662 260 V HN 0.203 nan 8.190 nan 0.000 0.455 261 Q N -0.861 118.980 119.800 0.068 0.000 2.046 261 Q HA -0.226 4.114 4.340 -0.000 0.000 0.200 261 Q C 2.096 178.144 176.000 0.081 0.000 0.975 261 Q CA 2.075 57.906 55.803 0.048 0.000 0.836 261 Q CB -0.494 28.278 28.738 0.057 0.000 0.896 261 Q HN 0.746 nan 8.270 nan 0.000 0.428 262 Y N 0.163 120.485 120.300 0.036 0.000 2.165 262 Y HA -0.238 4.312 4.550 -0.000 0.000 0.286 262 Y C 2.066 178.015 175.900 0.081 0.000 1.155 262 Y CA 2.160 60.290 58.100 0.050 0.000 1.164 262 Y CB -0.459 38.042 38.460 0.068 0.000 0.978 262 Y HN 0.117 nan 8.280 nan 0.000 0.513 263 T N 1.215 115.879 114.554 0.182 0.000 2.737 263 T HA -0.171 4.179 4.350 -0.000 0.000 0.265 263 T C 2.022 176.610 174.700 -0.186 0.000 1.038 263 T CA 1.731 63.880 62.100 0.082 0.000 1.144 263 T CB -0.578 68.402 68.868 0.186 0.000 0.866 263 T HN 0.316 nan 8.240 nan 0.000 0.434 264 L N 0.944 122.049 121.223 -0.197 0.000 2.127 264 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 264 L C 2.852 179.588 176.870 -0.223 0.000 1.089 264 L CA 1.043 55.720 54.840 -0.271 0.000 0.757 264 L CB -0.556 41.375 42.059 -0.212 0.000 0.899 264 L HN 0.185 nan 8.230 nan 0.000 0.434 265 E N -0.273 119.816 120.200 -0.184 0.000 2.077 265 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 265 E C 2.253 178.744 176.600 -0.181 0.000 0.989 265 E CA 1.166 57.466 56.400 -0.168 0.000 0.800 265 E CB -0.221 29.379 29.700 -0.168 0.000 0.746 265 E HN 0.414 nan 8.360 nan 0.000 0.452 266 M N 0.166 119.621 119.600 -0.241 0.000 2.175 266 M HA -0.020 4.460 4.480 -0.000 0.000 0.264 266 M C 2.460 178.687 176.300 -0.121 0.000 1.063 266 M CA 0.886 56.090 55.300 -0.160 0.000 1.119 266 M CB -0.758 31.799 32.600 -0.070 0.000 1.377 266 M HN 0.069 nan 8.290 nan 0.000 0.415 267 I N 0.661 121.095 120.570 -0.226 0.000 2.252 267 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 267 I C 2.896 178.989 176.117 -0.041 0.000 1.102 267 I CA 1.697 62.847 61.300 -0.250 0.000 1.385 267 I CB -0.689 36.963 38.000 -0.580 0.000 1.064 267 I HN 0.331 nan 8.210 nan 0.000 0.414 268 K N 0.693 121.058 120.400 -0.059 0.000 2.147 268 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 268 K C 1.830 178.522 176.600 0.154 0.000 1.049 268 K CA 1.363 57.685 56.287 0.058 0.000 0.936 268 K CB -0.993 31.459 32.500 -0.080 0.000 0.722 268 K HN 0.156 nan 8.250 nan 0.000 0.446 269 L N -0.479 120.777 121.223 0.055 0.000 2.109 269 L HA 0.080 4.420 4.340 -0.000 0.000 0.207 269 L C 0.575 177.490 176.870 0.074 0.000 1.086 269 L CA 1.070 55.943 54.840 0.055 0.000 0.760 269 L CB 0.515 42.582 42.059 0.013 0.000 0.910 269 L HN 0.164 nan 8.230 nan 0.000 0.437 270 V N 0.695 120.659 119.914 0.083 0.000 2.564 270 V HA 0.201 4.321 4.120 -0.000 0.000 0.259 270 V C -1.584 174.606 176.094 0.160 0.000 0.936 270 V CA -0.769 61.598 62.300 0.112 0.000 0.867 270 V CB 1.238 33.119 31.823 0.097 0.000 1.076 270 V HN 0.041 nan 8.190 nan 0.000 0.476 271 P HA -0.184 nan 4.420 nan 0.000 0.218 271 P C 0.553 178.139 177.300 0.476 0.000 1.146 271 P CA 1.271 64.583 63.100 0.354 0.000 0.813 271 P CB 0.257 32.160 31.700 0.338 0.000 0.778 272 H N 0.166 119.414 119.070 0.296 0.000 2.726 272 H HA 0.393 4.949 4.556 -0.000 0.000 0.244 272 H C -0.607 174.904 175.328 0.305 0.000 1.669 272 H CA -0.511 55.761 56.048 0.373 0.000 1.293 272 H CB -1.076 28.829 29.762 0.238 0.000 1.640 272 H HN -0.124 nan 8.280 nan 0.000 0.553 273 N N 2.316 121.070 118.700 0.090 0.000 2.581 273 N HA 0.021 4.761 4.740 -0.000 0.000 0.279 273 N C 0.577 175.845 175.510 -0.403 0.000 1.124 273 N CA -0.416 52.566 53.050 -0.113 0.000 0.833 273 N CB 0.947 39.406 38.487 -0.048 0.000 1.338 273 N HN 0.619 nan 8.380 nan 0.000 0.533 274 E N 1.342 121.099 120.200 -0.739 0.000 2.097 274 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 274 E C 0.730 177.063 176.600 -0.445 0.000 1.000 274 E CA 1.371 57.247 56.400 -0.873 0.000 0.804 274 E CB 0.309 29.657 29.700 -0.586 0.000 0.740 274 E HN 0.617 nan 8.360 nan 0.000 0.454 275 S N 0.313 115.773 115.700 -0.400 0.000 2.359 275 S HA -0.218 4.252 4.470 -0.000 0.000 0.224 275 S C 2.035 176.085 174.600 -0.918 0.000 1.035 275 S CA 1.176 59.074 58.200 -0.504 0.000 1.018 275 S CB -0.312 62.638 63.200 -0.416 0.000 0.876 275 S HN 0.482 nan 8.310 nan 0.000 0.448 276 A N 0.490 122.644 122.820 -1.111 0.000 1.877 276 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 276 A C 1.873 179.015 177.584 -0.737 0.000 1.186 276 A CA 1.399 52.624 52.037 -1.353 0.000 0.620 276 A CB -1.094 17.343 19.000 -0.938 0.000 0.822 276 A HN 0.675 nan 8.150 nan 0.000 0.443 277 W N 0.424 121.460 121.300 -0.441 0.000 2.363 277 W HA -0.113 4.547 4.660 -0.000 0.000 0.296 277 W C 2.124 178.574 176.519 -0.115 0.000 1.212 277 W CA 1.054 58.270 57.345 -0.214 0.000 1.260 277 W CB -0.257 29.099 29.460 -0.174 0.000 1.131 277 W HN 0.323 nan 8.180 nan 0.000 0.530 278 N N -0.783 117.919 118.700 0.003 0.000 2.188 278 N HA -0.219 4.521 4.740 -0.000 0.000 0.184 278 N C 1.381 176.893 175.510 0.003 0.000 1.018 278 N CA 1.365 54.417 53.050 0.005 0.000 0.858 278 N CB -1.052 37.402 38.487 -0.054 0.000 0.989 278 N HN 0.227 nan 8.380 nan 0.000 0.426 279 Y N 1.454 121.646 120.300 -0.180 0.000 2.133 279 Y HA -0.112 4.438 4.550 -0.000 0.000 0.287 279 Y C 2.267 178.149 175.900 -0.030 0.000 1.134 279 Y CA 0.978 59.031 58.100 -0.078 0.000 1.133 279 Y CB -0.634 37.798 38.460 -0.046 0.000 0.987 279 Y HN -0.034 nan 8.280 nan 0.000 0.502 280 L N 1.209 122.397 121.223 -0.058 0.000 2.013 280 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 280 L C 2.441 179.350 176.870 0.065 0.000 1.073 280 L CA 2.320 57.119 54.840 -0.068 0.000 0.753 280 L CB -0.946 41.035 42.059 -0.130 0.000 0.890 280 L HN 0.273 nan 8.230 nan 0.000 0.432 281 K N -1.099 119.445 120.400 0.240 0.000 2.097 281 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 281 K C 1.997 178.558 176.600 -0.065 0.000 1.050 281 K CA 1.098 57.468 56.287 0.138 0.000 0.938 281 K CB -0.520 32.007 32.500 0.044 0.000 0.718 281 K HN 0.512 nan 8.250 nan 0.000 0.442 282 G N 2.211 110.938 108.800 -0.120 0.000 2.446 282 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 282 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 282 G C 1.452 176.191 174.900 -0.269 0.000 1.168 282 G CA 1.188 46.171 45.100 -0.196 0.000 0.771 282 G HN 0.535 nan 8.290 nan 0.000 0.551 283 I N -2.282 118.042 120.570 -0.410 0.000 3.291 283 I HA 0.299 4.469 4.170 -0.000 0.000 0.279 283 I C 1.805 177.738 176.117 -0.307 0.000 1.294 283 I CA 0.642 61.630 61.300 -0.521 0.000 1.428 283 I CB -0.013 37.489 38.000 -0.830 0.000 1.070 283 I HN 0.114 nan 8.210 nan 0.000 0.478 284 L N 0.568 121.677 121.223 -0.191 0.000 2.685 284 L HA 0.079 4.419 4.340 -0.000 0.000 0.235 284 L C 2.647 179.502 176.870 -0.026 0.000 1.070 284 L CA 0.359 55.135 54.840 -0.107 0.000 0.888 284 L CB -0.331 41.660 42.059 -0.114 0.000 1.203 284 L HN 0.259 nan 8.230 nan 0.000 0.499 285 Q N 0.533 120.294 119.800 -0.065 0.000 2.173 285 Q HA -0.273 4.067 4.340 -0.000 0.000 0.208 285 Q C 0.806 176.796 176.000 -0.017 0.000 0.989 285 Q CA 2.265 58.035 55.803 -0.056 0.000 0.872 285 Q CB -0.277 28.410 28.738 -0.084 0.000 0.909 285 Q HN 0.377 nan 8.270 nan 0.000 0.420 286 D N 0.245 120.637 120.400 -0.014 0.000 2.289 286 D HA -0.033 4.607 4.640 -0.000 0.000 0.207 286 D C 1.851 178.172 176.300 0.035 0.000 0.966 286 D CA 0.535 54.539 54.000 0.007 0.000 0.868 286 D CB 0.051 40.852 40.800 0.002 0.000 0.943 286 D HN 0.369 nan 8.370 nan 0.000 0.514 287 R N 0.372 120.913 120.500 0.067 0.000 2.153 287 R HA 0.197 4.537 4.340 -0.000 0.000 0.218 287 R C 0.940 177.307 176.300 0.112 0.000 1.072 287 R CA 0.740 56.910 56.100 0.117 0.000 0.990 287 R CB -0.109 30.330 30.300 0.232 0.000 0.889 287 R HN 0.066 nan 8.270 nan 0.000 0.452 288 G N 1.540 110.410 108.800 0.118 0.000 3.017 288 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.680 288 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.680 288 G C 0.342 175.335 174.900 0.156 0.000 1.179 288 G CA -0.567 44.582 45.100 0.082 0.000 1.142 288 G HN 0.110 nan 8.290 nan 0.000 0.489 289 L N 1.409 122.707 121.223 0.126 0.000 2.129 289 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 289 L C 3.064 180.043 176.870 0.183 0.000 1.087 289 L CA 2.260 57.207 54.840 0.179 0.000 0.757 289 L CB -0.478 41.589 42.059 0.013 0.000 0.896 289 L HN 0.864 nan 8.230 nan 0.000 0.434 290 S N -0.527 115.218 115.700 0.076 0.000 2.515 290 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 290 S C 1.834 176.427 174.600 -0.012 0.000 0.987 290 S CA 0.393 58.618 58.200 0.041 0.000 0.936 290 S CB -0.291 62.919 63.200 0.018 0.000 0.766 290 S HN 0.411 nan 8.310 nan 0.000 0.528 291 R N -0.226 120.213 120.500 -0.103 0.000 2.313 291 R HA 0.162 4.502 4.340 -0.000 0.000 0.199 291 R C -0.554 175.418 176.300 -0.546 0.000 0.958 291 R CA 0.343 56.243 56.100 -0.333 0.000 1.047 291 R CB -0.046 29.978 30.300 -0.461 0.000 0.955 291 R HN 0.515 nan 8.270 nan 0.000 0.481 292 Y N 0.527 120.845 120.300 0.030 0.000 2.836 292 Y HA 0.222 4.772 4.550 -0.000 0.000 0.359 292 Y C -1.498 174.421 175.900 0.032 0.000 1.060 292 Y CA -2.752 55.367 58.100 0.033 0.000 1.161 292 Y CB 0.735 39.221 38.460 0.045 0.000 1.225 292 Y HN -0.023 nan 8.280 nan 0.000 0.621 293 P HA -0.243 nan 4.420 nan 0.000 0.216 293 P C 0.684 178.031 177.300 0.079 0.000 1.154 293 P CA 1.707 64.849 63.100 0.070 0.000 0.865 293 P CB 0.602 32.323 31.700 0.035 0.000 0.789 294 N N -0.480 118.272 118.700 0.086 0.000 2.309 294 N HA -0.085 4.655 4.740 -0.000 0.000 0.182 294 N C 1.791 177.336 175.510 0.060 0.000 1.018 294 N CA 0.441 53.530 53.050 0.065 0.000 0.876 294 N CB -1.120 37.403 38.487 0.060 0.000 0.972 294 N HN 0.126 nan 8.380 nan 0.000 0.434 295 L N 0.448 121.726 121.223 0.092 0.000 2.056 295 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 295 L C 1.923 178.819 176.870 0.044 0.000 1.078 295 L CA 1.130 56.003 54.840 0.055 0.000 0.749 295 L CB -0.796 41.316 42.059 0.090 0.000 0.901 295 L HN 0.088 nan 8.230 nan 0.000 0.433 296 L N -0.051 121.216 121.223 0.073 0.000 2.012 296 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 296 L C 2.106 178.996 176.870 0.034 0.000 1.073 296 L CA 2.131 56.999 54.840 0.047 0.000 0.748 296 L CB -1.187 40.903 42.059 0.050 0.000 0.891 296 L HN 0.463 nan 8.230 nan 0.000 0.431 297 N N -1.299 117.425 118.700 0.040 0.000 2.084 297 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 297 N C 1.762 177.282 175.510 0.017 0.000 1.030 297 N CA 1.345 54.414 53.050 0.032 0.000 0.849 297 N CB -0.166 38.339 38.487 0.031 0.000 1.012 297 N HN 0.533 nan 8.380 nan 0.000 0.423 298 Q N 0.643 120.446 119.800 0.005 0.000 2.135 298 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 298 Q C 2.154 178.141 176.000 -0.021 0.000 0.981 298 Q CA 1.000 56.792 55.803 -0.017 0.000 0.856 298 Q CB -0.090 28.627 28.738 -0.036 0.000 0.902 298 Q HN 0.463 nan 8.270 nan 0.000 0.425 299 L N 0.100 121.314 121.223 -0.014 0.000 2.072 299 L HA -0.169 4.170 4.340 -0.000 0.000 0.205 299 L C 2.281 179.165 176.870 0.023 0.000 1.079 299 L CA 0.723 55.567 54.840 0.005 0.000 0.752 299 L CB -0.345 41.714 42.059 -0.001 0.000 0.906 299 L HN 0.250 nan 8.230 nan 0.000 0.436 300 L N -0.297 120.939 121.223 0.023 0.000 2.127 300 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 300 L C 1.711 178.599 176.870 0.031 0.000 1.089 300 L CA 1.003 55.863 54.840 0.034 0.000 0.757 300 L CB -0.504 41.583 42.059 0.047 0.000 0.899 300 L HN 0.264 nan 8.230 nan 0.000 0.434 301 D N -0.536 119.877 120.400 0.021 0.000 2.347 301 D HA -0.033 4.607 4.640 -0.000 0.000 0.215 301 D C 2.173 178.486 176.300 0.022 0.000 0.976 301 D CA 0.696 54.707 54.000 0.018 0.000 0.884 301 D CB 0.189 40.992 40.800 0.004 0.000 0.915 301 D HN 0.272 nan 8.370 nan 0.000 0.526 302 L N -0.190 121.049 121.223 0.027 0.000 2.354 302 L HA 0.030 4.370 4.340 -0.000 0.000 0.212 302 L C 2.276 179.209 176.870 0.105 0.000 1.091 302 L CA 0.286 55.157 54.840 0.052 0.000 0.828 302 L CB -0.118 41.968 42.059 0.046 0.000 0.973 302 L HN -0.043 nan 8.230 nan 0.000 0.461 303 Q N 0.439 120.281 119.800 0.069 0.000 2.118 303 Q HA -0.256 4.084 4.340 -0.000 0.000 0.211 303 Q C -0.376 175.658 176.000 0.056 0.000 0.998 303 Q CA 2.339 58.173 55.803 0.052 0.000 0.872 303 Q CB -0.999 27.756 28.738 0.028 0.000 0.925 303 Q HN 0.363 nan 8.270 nan 0.000 0.414 304 P HA -0.238 nan 4.420 nan 0.000 0.214 304 P C 1.387 178.723 177.300 0.059 0.000 1.172 304 P CA 2.502 65.633 63.100 0.051 0.000 0.925 304 P CB -0.094 31.637 31.700 0.052 0.000 0.793 305 S N -2.478 113.285 115.700 0.107 0.000 2.432 305 S HA -0.032 4.438 4.470 -0.000 0.000 0.203 305 S C 1.399 176.041 174.600 0.071 0.000 0.987 305 S CA 0.189 58.438 58.200 0.082 0.000 0.908 305 S CB -1.649 61.617 63.200 0.110 0.000 0.883 305 S HN 0.125 nan 8.310 nan 0.000 0.577 306 H N 2.286 121.387 119.070 0.051 0.000 3.269 306 H HA 0.491 5.047 4.556 -0.000 0.000 0.285 306 H C 0.565 175.954 175.328 0.101 0.000 1.108 306 H CA 0.192 56.291 56.048 0.085 0.000 1.219 306 H CB -0.990 28.831 29.762 0.099 0.000 1.295 306 H HN 0.320 nan 8.280 nan 0.000 0.673 307 S N 0.790 116.571 115.700 0.135 0.000 2.600 307 S HA 0.466 4.936 4.470 -0.000 0.000 0.265 307 S C 0.276 174.908 174.600 0.053 0.000 1.325 307 S CA 0.067 58.309 58.200 0.068 0.000 1.002 307 S CB 0.388 63.597 63.200 0.015 0.000 0.921 307 S HN 0.623 nan 8.310 nan 0.000 0.554 308 S N 1.586 117.263 115.700 -0.039 0.000 2.633 308 S HA 0.388 4.858 4.470 -0.000 0.000 0.271 308 S C -2.719 171.712 174.600 -0.283 0.000 1.112 308 S CA -0.840 57.309 58.200 -0.085 0.000 0.828 308 S CB 1.062 64.283 63.200 0.036 0.000 1.086 308 S HN 0.450 nan 8.310 nan 0.000 0.461 309 P HA -0.102 nan 4.420 nan 0.000 0.218 309 P C 1.089 178.081 177.300 -0.513 0.000 1.149 309 P CA 1.325 64.155 63.100 -0.449 0.000 0.817 309 P CB -0.320 31.122 31.700 -0.430 0.000 0.785 310 Y N -0.110 119.926 120.300 -0.439 0.000 2.181 310 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 310 Y C 2.866 178.149 175.900 -1.028 0.000 1.146 310 Y CA 0.368 58.034 58.100 -0.724 0.000 1.164 310 Y CB -1.124 36.664 38.460 -1.119 0.000 0.982 310 Y HN -0.138 nan 8.280 nan 0.000 0.515 311 L N -0.125 120.460 121.223 -1.064 0.000 1.994 311 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 311 L C 2.116 178.776 176.870 -0.351 0.000 1.071 311 L CA 1.214 55.520 54.840 -0.889 0.000 0.745 311 L CB -0.362 41.426 42.059 -0.451 0.000 0.892 311 L HN 0.194 nan 8.230 nan 0.000 0.431 312 I N 0.644 121.033 120.570 -0.300 0.000 2.208 312 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 312 I C 2.891 178.866 176.117 -0.236 0.000 1.097 312 I CA 1.590 62.750 61.300 -0.234 0.000 1.363 312 I CB -2.013 35.817 38.000 -0.283 0.000 1.051 312 I HN 0.349 nan 8.210 nan 0.000 0.413 313 A N 0.478 123.142 122.820 -0.260 0.000 1.902 313 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 313 A C 2.346 179.897 177.584 -0.055 0.000 1.181 313 A CA 1.304 53.241 52.037 -0.167 0.000 0.623 313 A CB -1.089 17.915 19.000 0.006 0.000 0.818 313 A HN 0.350 nan 8.150 nan 0.000 0.443 314 F N 0.458 120.308 119.950 -0.166 0.000 2.095 314 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 314 F C 2.057 177.781 175.800 -0.127 0.000 1.104 314 F CA 1.856 59.808 58.000 -0.080 0.000 1.232 314 F CB -0.196 38.794 39.000 -0.017 0.000 0.987 314 F HN 0.146 nan 8.300 nan 0.000 0.475 315 L N -0.753 120.505 121.223 0.059 0.000 2.013 315 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 315 L C 2.336 179.022 176.870 -0.307 0.000 1.073 315 L CA 1.259 55.987 54.840 -0.187 0.000 0.753 315 L CB -1.049 40.909 42.059 -0.168 0.000 0.890 315 L HN 0.012 nan 8.230 nan 0.000 0.432 316 V N -0.156 119.689 119.914 -0.116 0.000 2.282 316 V HA -0.334 3.786 4.120 -0.000 0.000 0.249 316 V C 2.163 178.238 176.094 -0.032 0.000 1.057 316 V CA 2.097 64.393 62.300 -0.007 0.000 1.032 316 V CB -0.606 31.194 31.823 -0.039 0.000 0.645 316 V HN 0.470 nan 8.190 nan 0.000 0.447 317 D N -0.209 120.132 120.400 -0.098 0.000 2.149 317 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 317 D C 2.067 178.276 176.300 -0.152 0.000 0.990 317 D CA 1.334 55.254 54.000 -0.133 0.000 0.839 317 D CB -0.129 40.520 40.800 -0.253 0.000 0.948 317 D HN 0.428 nan 8.370 nan 0.000 0.460 318 I N -0.071 120.378 120.570 -0.203 0.000 2.163 318 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 318 I C 2.265 178.333 176.117 -0.082 0.000 1.081 318 I CA 0.972 62.178 61.300 -0.157 0.000 1.353 318 I CB -0.409 37.477 38.000 -0.189 0.000 1.054 318 I HN 0.028 nan 8.210 nan 0.000 0.407 319 Y N 0.803 121.091 120.300 -0.021 0.000 2.165 319 Y HA -0.327 4.223 4.550 -0.000 0.000 0.286 319 Y C 2.723 178.573 175.900 -0.084 0.000 1.155 319 Y CA 1.395 59.466 58.100 -0.047 0.000 1.164 319 Y CB -0.262 38.167 38.460 -0.051 0.000 0.978 319 Y HN 0.259 nan 8.280 nan 0.000 0.513 320 E N 0.554 120.798 120.200 0.073 0.000 2.110 320 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 320 E C 1.601 178.188 176.600 -0.022 0.000 0.988 320 E CA 1.482 57.881 56.400 -0.002 0.000 0.804 320 E CB -0.122 29.591 29.700 0.021 0.000 0.745 320 E HN 0.391 nan 8.360 nan 0.000 0.458 321 D N -0.343 120.051 120.400 -0.010 0.000 2.144 321 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 321 D C 2.001 178.298 176.300 -0.006 0.000 0.978 321 D CA 1.155 55.151 54.000 -0.006 0.000 0.833 321 D CB 0.057 40.853 40.800 -0.008 0.000 0.961 321 D HN 0.222 nan 8.370 nan 0.000 0.470 322 M N -0.445 119.158 119.600 0.005 0.000 2.067 322 M HA -0.124 4.356 4.480 -0.000 0.000 0.260 322 M C 2.302 178.574 176.300 -0.046 0.000 1.069 322 M CA 1.105 56.407 55.300 0.004 0.000 1.117 322 M CB -0.362 32.270 32.600 0.054 0.000 1.334 322 M HN 0.093 nan 8.290 nan 0.000 0.407 323 L N -0.351 120.798 121.223 -0.124 0.000 2.129 323 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 323 L C 2.314 179.097 176.870 -0.144 0.000 1.087 323 L CA 1.125 55.797 54.840 -0.281 0.000 0.757 323 L CB -0.750 40.855 42.059 -0.757 0.000 0.896 323 L HN 0.299 nan 8.230 nan 0.000 0.434 324 E N 0.468 120.638 120.200 -0.051 0.000 2.150 324 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 324 E C 0.685 177.305 176.600 0.033 0.000 0.985 324 E CA 0.762 57.193 56.400 0.051 0.000 0.814 324 E CB 0.114 29.840 29.700 0.042 0.000 0.752 324 E HN 0.366 nan 8.360 nan 0.000 0.466 325 N N 0.961 119.665 118.700 0.007 0.000 3.025 325 N HA 0.058 4.798 4.740 -0.000 0.000 0.315 325 N C -0.740 174.771 175.510 0.002 0.000 1.511 325 N CA 0.647 53.700 53.050 0.005 0.000 1.097 325 N CB 0.473 38.959 38.487 -0.002 0.000 1.395 325 N HN 0.199 nan 8.380 nan 0.000 0.511 326 Q N -0.436 119.370 119.800 0.010 0.000 2.368 326 Q HA -0.208 4.132 4.340 -0.000 0.000 0.371 326 Q C 0.959 176.957 176.000 -0.003 0.000 1.284 326 Q CA 1.079 56.887 55.803 0.007 0.000 1.193 326 Q CB -2.742 26.003 28.738 0.012 0.000 1.376 326 Q HN 0.743 nan 8.270 nan 0.000 0.320 327 C N -1.356 117.937 119.300 -0.012 0.000 2.641 327 C HA 0.851 5.311 4.460 -0.000 0.000 0.318 327 C C 0.815 175.798 174.990 -0.012 0.000 1.490 327 C CA -0.145 58.867 59.018 -0.011 0.000 2.260 327 C CB 0.718 28.452 27.740 -0.010 0.000 2.103 327 C HN 1.300 nan 8.230 nan 0.000 0.641 328 D N 0.656 121.050 120.400 -0.010 0.000 2.225 328 D HA 0.442 5.082 4.640 -0.000 0.000 0.248 328 D C 0.176 176.464 176.300 -0.019 0.000 1.096 328 D CA -0.297 53.697 54.000 -0.011 0.000 0.863 328 D CB 0.007 40.802 40.800 -0.007 0.000 1.156 328 D HN 0.819 nan 8.370 nan 0.000 0.450 329 N N 0.854 119.540 118.700 -0.022 0.000 2.862 329 N HA -0.163 4.577 4.740 -0.000 0.000 0.246 329 N C 1.184 176.667 175.510 -0.046 0.000 1.111 329 N CA 0.833 53.863 53.050 -0.033 0.000 0.688 329 N CB -0.997 37.467 38.487 -0.038 0.000 1.018 329 N HN 0.790 nan 8.380 nan 0.000 0.556 330 K N 0.975 121.353 120.400 -0.037 0.000 2.032 330 K HA -0.300 4.020 4.320 -0.000 0.000 0.218 330 K C 2.063 178.630 176.600 -0.056 0.000 1.054 330 K CA 2.764 59.023 56.287 -0.047 0.000 0.941 330 K CB -0.037 32.451 32.500 -0.020 0.000 0.720 330 K HN 0.526 nan 8.250 nan 0.000 0.449 331 E N 0.795 120.972 120.200 -0.038 0.000 2.204 331 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 331 E C 1.506 178.068 176.600 -0.063 0.000 0.990 331 E CA 1.906 58.283 56.400 -0.038 0.000 0.821 331 E CB -0.722 28.963 29.700 -0.025 0.000 0.750 331 E HN 0.674 nan 8.360 nan 0.000 0.477 332 D N -0.933 119.423 120.400 -0.074 0.000 2.183 332 D HA -0.047 4.593 4.640 -0.000 0.000 0.205 332 D C 1.826 178.032 176.300 -0.157 0.000 0.962 332 D CA 0.693 54.635 54.000 -0.096 0.000 0.849 332 D CB 0.076 40.828 40.800 -0.080 0.000 0.978 332 D HN 0.306 nan 8.370 nan 0.000 0.488 333 I N 0.801 121.269 120.570 -0.169 0.000 2.179 333 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 333 I C 2.331 178.279 176.117 -0.281 0.000 1.088 333 I CA 0.675 61.812 61.300 -0.271 0.000 1.357 333 I CB -1.134 36.764 38.000 -0.170 0.000 1.051 333 I HN 0.242 nan 8.210 nan 0.000 0.409 334 L N 1.587 122.707 121.223 -0.172 0.000 2.129 334 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 334 L C 2.027 178.826 176.870 -0.118 0.000 1.087 334 L CA 1.892 56.658 54.840 -0.123 0.000 0.757 334 L CB -0.840 41.183 42.059 -0.061 0.000 0.896 334 L HN 0.261 nan 8.230 nan 0.000 0.434 335 N N -0.426 118.194 118.700 -0.133 0.000 2.300 335 N HA -0.110 4.630 4.740 -0.000 0.000 0.179 335 N C 1.703 177.119 175.510 -0.155 0.000 1.016 335 N CA 0.966 53.947 53.050 -0.115 0.000 0.876 335 N CB -0.060 38.371 38.487 -0.093 0.000 0.979 335 N HN 0.473 nan 8.380 nan 0.000 0.432 336 K N 1.022 121.261 120.400 -0.267 0.000 2.097 336 K HA 0.028 4.348 4.320 -0.000 0.000 0.205 336 K C 2.082 178.529 176.600 -0.255 0.000 1.050 336 K CA 1.117 57.190 56.287 -0.357 0.000 0.938 336 K CB -0.015 32.025 32.500 -0.767 0.000 0.718 336 K HN 0.082 nan 8.250 nan 0.000 0.442 337 A N 1.548 124.228 122.820 -0.232 0.000 1.841 337 A HA -0.120 4.200 4.320 -0.000 0.000 0.214 337 A C 2.133 179.702 177.584 -0.025 0.000 1.195 337 A CA 1.177 53.210 52.037 -0.006 0.000 0.611 337 A CB -0.775 18.236 19.000 0.019 0.000 0.835 337 A HN 0.140 nan 8.150 nan 0.000 0.443 338 L N -0.563 120.631 121.223 -0.048 0.000 2.081 338 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 338 L C 3.144 179.987 176.870 -0.045 0.000 1.080 338 L CA 1.844 56.662 54.840 -0.037 0.000 0.754 338 L CB -1.107 40.931 42.059 -0.036 0.000 0.893 338 L HN 0.650 nan 8.230 nan 0.000 0.433 339 E N 0.764 120.929 120.200 -0.058 0.000 2.085 339 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 339 E C 2.061 178.625 176.600 -0.061 0.000 0.994 339 E CA 1.656 58.023 56.400 -0.055 0.000 0.801 339 E CB -0.843 28.821 29.700 -0.060 0.000 0.743 339 E HN 0.533 nan 8.360 nan 0.000 0.453 340 L N -0.346 120.841 121.223 -0.060 0.000 2.056 340 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 340 L C 2.900 179.657 176.870 -0.190 0.000 1.078 340 L CA 1.164 55.943 54.840 -0.102 0.000 0.749 340 L CB -0.419 41.606 42.059 -0.056 0.000 0.901 340 L HN 0.452 nan 8.230 nan 0.000 0.433 341 C N -0.085 119.124 119.300 -0.152 0.000 2.401 341 C HA -0.195 4.265 4.460 -0.000 0.000 0.276 341 C C 2.792 177.720 174.990 -0.104 0.000 1.233 341 C CA 1.130 60.055 59.018 -0.156 0.000 1.753 341 C CB -0.621 27.115 27.740 -0.008 0.000 2.029 341 C HN 0.505 nan 8.230 nan 0.000 0.478 342 E N 0.787 120.951 120.200 -0.061 0.000 2.150 342 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 342 E C 1.837 178.403 176.600 -0.056 0.000 0.985 342 E CA 1.037 57.419 56.400 -0.030 0.000 0.814 342 E CB -0.347 29.340 29.700 -0.021 0.000 0.752 342 E HN 0.617 nan 8.360 nan 0.000 0.466 343 I N -0.077 120.434 120.570 -0.098 0.000 2.315 343 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 343 I C 2.155 178.185 176.117 -0.144 0.000 1.117 343 I CA 0.663 61.900 61.300 -0.104 0.000 1.404 343 I CB -0.206 37.726 38.000 -0.113 0.000 1.071 343 I HN 0.144 nan 8.210 nan 0.000 0.419 344 L N 0.585 121.651 121.223 -0.262 0.000 1.994 344 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 344 L C 2.898 179.706 176.870 -0.104 0.000 1.071 344 L CA 1.549 56.159 54.840 -0.383 0.000 0.745 344 L CB -0.684 40.717 42.059 -1.098 0.000 0.892 344 L HN 0.224 nan 8.230 nan 0.000 0.431 345 A N -0.195 122.633 122.820 0.014 0.000 1.902 345 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 345 A C 2.476 180.113 177.584 0.087 0.000 1.181 345 A CA 2.085 54.222 52.037 0.168 0.000 0.623 345 A CB -0.434 18.673 19.000 0.178 0.000 0.818 345 A HN 0.257 nan 8.150 nan 0.000 0.443 346 K N -0.853 119.566 120.400 0.031 0.000 2.167 346 K HA 0.000 4.320 4.320 -0.000 0.000 0.203 346 K C 1.508 178.111 176.600 0.006 0.000 1.052 346 K CA 1.548 57.845 56.287 0.017 0.000 0.956 346 K CB -0.237 32.264 32.500 0.002 0.000 0.735 346 K HN 0.996 nan 8.250 nan 0.000 0.451 347 E N -2.336 117.858 120.200 -0.011 0.000 2.646 347 E HA 0.198 4.548 4.350 -0.000 0.000 0.207 347 E C 1.442 178.024 176.600 -0.031 0.000 0.922 347 E CA -0.302 56.088 56.400 -0.017 0.000 1.482 347 E CB 0.263 29.948 29.700 -0.024 0.000 1.509 347 E HN -0.042 nan 8.360 nan 0.000 0.831 348 K N 0.481 120.849 120.400 -0.054 0.000 2.244 348 K HA 0.078 4.398 4.320 -0.000 0.000 0.200 348 K C 0.111 176.682 176.600 -0.049 0.000 1.052 348 K CA 0.892 57.133 56.287 -0.077 0.000 0.980 348 K CB 0.455 32.871 32.500 -0.140 0.000 0.838 348 K HN -0.006 nan 8.250 nan 0.000 0.481 349 D N 0.806 121.210 120.400 0.007 0.000 2.945 349 D HA 0.019 4.659 4.640 -0.000 0.000 0.369 349 D C 0.854 177.275 176.300 0.201 0.000 1.294 349 D CA 0.032 54.107 54.000 0.124 0.000 0.778 349 D CB 0.360 41.323 40.800 0.270 0.000 1.188 349 D HN 0.081 nan 8.370 nan 0.000 0.479 350 T N -1.533 113.090 114.554 0.114 0.000 2.737 350 T HA -0.232 4.118 4.350 -0.000 0.000 0.269 350 T C 2.077 176.844 174.700 0.112 0.000 1.040 350 T CA 0.761 62.928 62.100 0.110 0.000 1.142 350 T CB -0.362 68.542 68.868 0.060 0.000 0.861 350 T HN 0.412 nan 8.240 nan 0.000 0.456 351 I N 0.372 120.997 120.570 0.091 0.000 2.530 351 I HA -0.074 4.096 4.170 -0.000 0.000 0.257 351 I C 2.290 178.445 176.117 0.063 0.000 1.179 351 I CA 1.151 62.489 61.300 0.063 0.000 1.440 351 I CB -0.043 37.984 38.000 0.045 0.000 1.087 351 I HN 0.163 nan 8.210 nan 0.000 0.440 352 R N 0.237 120.806 120.500 0.115 0.000 2.507 352 R HA 0.027 4.367 4.340 -0.000 0.000 0.298 352 R C 1.840 178.230 176.300 0.151 0.000 0.999 352 R CA -0.134 56.003 56.100 0.062 0.000 1.082 352 R CB 0.158 30.425 30.300 -0.055 0.000 1.246 352 R HN 0.288 nan 8.270 nan 0.000 0.553 353 K N 1.788 122.304 120.400 0.193 0.000 2.032 353 K HA -0.273 4.047 4.320 -0.000 0.000 0.218 353 K C 0.913 177.612 176.600 0.165 0.000 1.054 353 K CA 2.129 58.539 56.287 0.204 0.000 0.941 353 K CB 0.022 32.598 32.500 0.127 0.000 0.720 353 K HN 0.229 nan 8.250 nan 0.000 0.449 354 E N -0.795 119.468 120.200 0.106 0.000 2.204 354 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 354 E C 1.954 178.618 176.600 0.106 0.000 0.990 354 E CA 1.247 57.699 56.400 0.086 0.000 0.821 354 E CB -0.243 29.483 29.700 0.044 0.000 0.750 354 E HN 0.476 nan 8.360 nan 0.000 0.477 355 Y N -0.121 120.144 120.300 -0.059 0.000 2.184 355 Y HA -0.188 4.362 4.550 -0.000 0.000 0.290 355 Y C 1.658 177.527 175.900 -0.052 0.000 1.129 355 Y CA 1.389 59.413 58.100 -0.126 0.000 1.144 355 Y CB -0.521 37.708 38.460 -0.386 0.000 0.995 355 Y HN 0.033 nan 8.280 nan 0.000 0.513 356 W N 0.615 121.909 121.300 -0.011 0.000 2.358 356 W HA -0.160 4.500 4.660 -0.000 0.000 0.303 356 W C 2.540 178.991 176.519 -0.114 0.000 1.208 356 W CA 1.234 58.506 57.345 -0.120 0.000 1.274 356 W CB -0.228 29.235 29.460 0.005 0.000 1.138 356 W HN -0.107 nan 8.180 nan 0.000 0.515 357 R N -0.936 119.674 120.500 0.183 0.000 2.148 357 R HA -0.192 4.148 4.340 -0.000 0.000 0.227 357 R C 2.061 178.403 176.300 0.069 0.000 1.103 357 R CA 1.595 57.760 56.100 0.109 0.000 0.983 357 R CB -0.758 29.603 30.300 0.101 0.000 0.874 357 R HN 0.302 nan 8.270 nan 0.000 0.451 358 Y N 0.877 121.125 120.300 -0.087 0.000 2.242 358 Y HA -0.134 4.416 4.550 -0.000 0.000 0.291 358 Y C 1.777 177.584 175.900 -0.154 0.000 1.137 358 Y CA 1.096 59.124 58.100 -0.120 0.000 1.181 358 Y CB -0.008 38.363 38.460 -0.148 0.000 0.989 358 Y HN -0.115 nan 8.280 nan 0.000 0.527 359 I N 0.596 120.903 120.570 -0.437 0.000 2.252 359 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 359 I C 2.649 178.635 176.117 -0.218 0.000 1.102 359 I CA 1.479 62.505 61.300 -0.458 0.000 1.385 359 I CB -1.912 35.927 38.000 -0.268 0.000 1.064 359 I HN 0.423 nan 8.210 nan 0.000 0.414 360 G N 1.113 109.863 108.800 -0.083 0.000 2.459 360 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.217 360 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.217 360 G C 1.824 176.684 174.900 -0.066 0.000 1.183 360 G CA 0.432 45.509 45.100 -0.038 0.000 0.776 360 G HN 0.315 nan 8.290 nan 0.000 0.552 361 R N 0.437 120.890 120.500 -0.077 0.000 2.117 361 R HA -0.072 4.268 4.340 -0.000 0.000 0.243 361 R C 2.947 179.179 176.300 -0.113 0.000 1.143 361 R CA 1.478 57.537 56.100 -0.068 0.000 0.968 361 R CB -0.489 29.791 30.300 -0.033 0.000 0.863 361 R HN 0.329 nan 8.270 nan 0.000 0.444 362 S N 1.286 116.854 115.700 -0.220 0.000 2.368 362 S HA -0.077 4.393 4.470 -0.000 0.000 0.225 362 S C 2.032 176.556 174.600 -0.127 0.000 1.030 362 S CA 0.992 59.052 58.200 -0.234 0.000 0.999 362 S CB -0.164 62.788 63.200 -0.413 0.000 0.844 362 S HN 0.214 nan 8.310 nan 0.000 0.459 363 L N 1.212 122.393 121.223 -0.070 0.000 2.027 363 L HA -0.169 4.171 4.340 -0.000 0.000 0.206 363 L C 3.039 179.947 176.870 0.064 0.000 1.074 363 L CA 1.216 56.089 54.840 0.054 0.000 0.745 363 L CB -0.932 41.165 42.059 0.063 0.000 0.898 363 L HN 0.270 nan 8.230 nan 0.000 0.433 364 Q N -0.156 119.649 119.800 0.009 0.000 2.061 364 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 364 Q C 2.443 178.428 176.000 -0.025 0.000 0.984 364 Q CA 1.723 57.529 55.803 0.004 0.000 0.846 364 Q CB -0.745 27.986 28.738 -0.010 0.000 0.902 364 Q HN 0.836 nan 8.270 nan 0.000 0.421 365 S N -0.590 115.078 115.700 -0.053 0.000 2.603 365 S HA -0.015 4.455 4.470 -0.000 0.000 0.229 365 S C 1.516 176.042 174.600 -0.123 0.000 0.972 365 S CA 1.307 59.465 58.200 -0.070 0.000 0.935 365 S CB -0.017 63.146 63.200 -0.062 0.000 0.769 365 S HN 0.308 nan 8.310 nan 0.000 0.536 366 K N 0.850 121.132 120.400 -0.197 0.000 2.399 366 K HA 0.228 4.548 4.320 -0.000 0.000 0.196 366 K C -0.502 175.715 176.600 -0.639 0.000 1.103 366 K CA 0.323 56.353 56.287 -0.427 0.000 0.986 366 K CB 0.309 32.480 32.500 -0.549 0.000 0.952 366 K HN 0.578 nan 8.250 nan 0.000 0.541 367 H N -0.721 118.333 119.070 -0.028 0.000 2.429 367 H HA 0.513 5.069 4.556 -0.000 0.000 0.231 367 H C -1.213 174.100 175.328 -0.025 0.000 1.416 367 H CA -0.503 55.531 56.048 -0.024 0.000 1.443 367 H CB 1.124 30.872 29.762 -0.023 0.000 1.591 367 H HN -0.068 nan 8.280 nan 0.000 0.507 368 S N 0.000 115.725 115.700 0.041 0.000 2.498 368 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 368 S CA 0.000 58.213 58.200 0.022 0.000 1.107 368 S CB 0.000 63.205 63.200 0.008 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517