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 3beg_1_A DATA FIRST_RESID 69 DATA SEQUENCE LVKIGDLFNG RYHVIRKLGW GHFSTVWLSW DIQGKKFVAM KVVKSAEHYT DATA SEQUENCE ETALDEIRLL KSVRNSDPND PNREMVVQLL DDFKISGVNG THICMVFEVL DATA SEQUENCE GHHLLKWIIK SNYQGLPLPC VKKIIQQVLQ GLDYLHTKCR IIHTDIKPEN DATA SEQUENCE ILLSVNEQYI RRLAAEAXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXAGNF LVNPLEPKNA EKLKVKIADL GNACWVHKHF TEDIQTRQYR DATA SEQUENCE SLEVLIGSGY NTPADIWSTA CMAFELATGD YLFEPHSGEE YTRDEDHIAL DATA SEQUENCE IIELLGKVPR KLIVAGKYSK EFFTKKGDLK HITKLKPWGL FEVLVEKYEW DATA SEQUENCE SQEEAAGFTD FLLPMLELIP EKRATAAECL RHPWLNS 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 69 L HA 0.000 nan 4.340 nan 0.000 0.249 69 L C 0.000 176.862 176.870 -0.014 0.000 1.165 69 L CA 0.000 54.868 54.840 0.047 0.000 0.813 69 L CB 0.000 42.105 42.059 0.077 0.000 0.961 70 V N 3.174 123.039 119.914 -0.081 0.000 2.320 70 V HA 0.273 4.393 4.120 0.001 0.000 0.268 70 V C -0.210 175.610 176.094 -0.455 0.000 1.021 70 V CA -0.648 61.489 62.300 -0.271 0.000 0.813 70 V CB 0.953 32.532 31.823 -0.407 0.000 1.054 70 V HN 0.270 nan 8.190 nan 0.000 0.444 71 K N 3.693 123.976 120.400 -0.196 0.000 2.102 71 K HA 0.526 4.847 4.320 0.001 0.000 0.244 71 K C -0.071 176.450 176.600 -0.131 0.000 1.021 71 K CA -0.816 55.401 56.287 -0.117 0.000 0.913 71 K CB 1.142 33.640 32.500 -0.003 0.000 1.062 71 K HN 0.294 nan 8.250 nan 0.000 0.485 72 I N 1.002 121.557 120.570 -0.024 0.000 2.664 72 I HA 0.075 4.245 4.170 0.001 0.000 0.284 72 I C 0.846 176.964 176.117 0.003 0.000 1.154 72 I CA 0.883 62.192 61.300 0.015 0.000 1.402 72 I CB -0.990 37.069 38.000 0.098 0.000 1.395 72 I HN 1.040 nan 8.210 nan 0.000 0.545 73 G N 4.820 113.590 108.800 -0.050 0.000 2.468 73 G HA2 -0.115 3.845 3.960 0.001 0.000 0.143 73 G HA3 -0.115 3.845 3.960 0.001 0.000 0.143 73 G C -0.635 174.013 174.900 -0.421 0.000 1.065 73 G CA -0.764 44.263 45.100 -0.122 0.000 0.776 73 G HN 0.581 nan 8.290 nan 0.000 0.486 74 D N -0.076 119.996 120.400 -0.547 0.000 2.505 74 D HA 0.530 5.170 4.640 0.001 0.000 0.249 74 D C -0.270 175.648 176.300 -0.637 0.000 1.082 74 D CA -0.546 53.208 54.000 -0.412 0.000 0.839 74 D CB 2.089 42.845 40.800 -0.073 0.000 1.317 74 D HN 0.161 nan 8.370 nan 0.000 0.497 75 L N 4.174 125.147 121.223 -0.415 0.000 2.825 75 L HA 0.326 4.666 4.340 0.001 0.000 0.236 75 L C -1.291 175.454 176.870 -0.208 0.000 1.301 75 L CA -0.686 53.948 54.840 -0.343 0.000 0.977 75 L CB -0.794 41.163 42.059 -0.171 0.000 1.300 75 L HN 0.167 nan 8.230 nan 0.000 0.486 76 F N -0.833 119.068 119.950 -0.081 0.000 2.403 76 F HA 0.466 4.993 4.527 0.001 0.000 0.326 76 F C 1.315 176.999 175.800 -0.194 0.000 1.081 76 F CA -0.867 57.066 58.000 -0.112 0.000 1.041 76 F CB 0.347 39.297 39.000 -0.084 0.000 1.234 76 F HN 0.388 nan 8.300 nan 0.000 0.503 77 N N 0.237 118.900 118.700 -0.063 0.000 2.828 77 N HA -0.220 4.520 4.740 0.001 0.000 0.248 77 N C 1.099 176.513 175.510 -0.161 0.000 1.044 77 N CA 0.730 53.626 53.050 -0.257 0.000 0.851 77 N CB -1.017 37.049 38.487 -0.701 0.000 1.136 77 N HN 1.692 nan 8.380 nan 0.000 0.572 78 G N 0.414 109.137 108.800 -0.128 0.000 2.203 78 G HA2 -0.342 3.618 3.960 0.001 0.000 0.263 78 G HA3 -0.342 3.618 3.960 0.001 0.000 0.263 78 G C 0.487 175.265 174.900 -0.203 0.000 1.012 78 G CA 1.561 46.582 45.100 -0.131 0.000 0.749 78 G HN 0.785 nan 8.290 nan 0.000 0.512 79 R N -1.985 118.322 120.500 -0.322 0.000 2.769 79 R HA 0.323 4.663 4.340 0.001 0.000 0.191 79 R C -0.144 175.814 176.300 -0.571 0.000 0.881 79 R CA -0.044 55.723 56.100 -0.555 0.000 1.133 79 R CB 0.477 30.233 30.300 -0.908 0.000 1.607 79 R HN 0.294 nan 8.270 nan 0.000 0.613 80 Y N 0.638 120.846 120.300 -0.153 0.000 2.331 80 Y HA 0.423 4.974 4.550 0.001 0.000 0.338 80 Y C -0.770 174.974 175.900 -0.260 0.000 0.992 80 Y CA -0.828 57.178 58.100 -0.157 0.000 1.121 80 Y CB 1.429 39.815 38.460 -0.123 0.000 1.184 80 Y HN 0.074 nan 8.280 nan 0.000 0.469 81 H N 2.561 121.589 119.070 -0.071 0.000 2.589 81 H HA 0.586 5.143 4.556 0.001 0.000 0.335 81 H C -0.807 174.493 175.328 -0.047 0.000 1.019 81 H CA -1.112 54.868 56.048 -0.114 0.000 1.213 81 H CB 0.973 30.691 29.762 -0.074 0.000 1.472 81 H HN 0.619 nan 8.280 nan 0.000 0.508 82 V N 4.311 124.225 119.914 -0.000 0.000 2.881 82 V HA 0.196 4.317 4.120 0.001 0.000 0.303 82 V C 0.916 177.142 176.094 0.221 0.000 1.070 82 V CA 0.272 62.626 62.300 0.090 0.000 1.074 82 V CB 0.851 32.624 31.823 -0.082 0.000 1.012 82 V HN 0.935 nan 8.190 nan 0.000 0.482 83 I N -0.791 119.912 120.570 0.221 0.000 4.916 83 I HA 0.490 4.661 4.170 0.001 0.000 0.335 83 I C 0.540 176.778 176.117 0.202 0.000 1.274 83 I CA -0.465 60.952 61.300 0.195 0.000 1.365 83 I CB 0.285 38.378 38.000 0.155 0.000 1.395 83 I HN 0.824 nan 8.210 nan 0.000 0.485 84 R N 1.934 122.600 120.500 0.278 0.000 2.728 84 R HA 0.330 4.670 4.340 0.001 0.000 0.259 84 R C -1.423 175.074 176.300 0.328 0.000 1.057 84 R CA -0.944 55.324 56.100 0.280 0.000 0.908 84 R CB 0.540 30.919 30.300 0.132 0.000 1.259 84 R HN -0.033 nan 8.270 nan 0.000 0.472 85 K N 2.701 123.199 120.400 0.164 0.000 2.294 85 K HA 0.053 4.373 4.320 0.001 0.000 0.288 85 K C 0.032 176.493 176.600 -0.232 0.000 1.072 85 K CA -0.299 55.770 56.287 -0.364 0.000 0.960 85 K CB 1.017 33.164 32.500 -0.588 0.000 1.043 85 K HN 0.578 nan 8.250 nan 0.000 0.455 86 L N 2.274 123.365 121.223 -0.219 0.000 2.156 86 L HA 0.113 4.454 4.340 0.001 0.000 0.208 86 L C 0.793 177.552 176.870 -0.185 0.000 1.095 86 L CA 1.831 56.582 54.840 -0.147 0.000 0.770 86 L CB -0.401 41.605 42.059 -0.088 0.000 0.914 86 L HN 1.037 nan 8.230 nan 0.000 0.439 87 G N -2.747 105.905 108.800 -0.246 0.000 2.328 87 G HA2 0.387 4.348 3.960 0.001 0.000 0.295 87 G HA3 0.387 4.348 3.960 0.001 0.000 0.295 87 G C -2.149 172.674 174.900 -0.129 0.000 1.413 87 G CA -0.241 44.726 45.100 -0.221 0.000 0.817 87 G HN 0.233 nan 8.290 nan 0.000 0.546 88 W N -0.070 121.106 121.300 -0.206 0.000 3.118 88 W HA 0.802 5.463 4.660 0.001 0.000 0.328 88 W C -0.306 176.136 176.519 -0.127 0.000 1.239 88 W CA -0.941 56.299 57.345 -0.176 0.000 1.176 88 W CB 1.217 30.563 29.460 -0.191 0.000 1.433 88 W HN 1.314 nan 8.180 nan 0.000 0.562 89 G N -0.194 108.763 108.800 0.261 0.000 3.222 89 G HA2 0.297 4.257 3.960 0.001 0.000 0.263 89 G HA3 0.297 4.257 3.960 0.001 0.000 0.263 89 G C -0.387 174.594 174.900 0.135 0.000 1.312 89 G CA -0.676 44.491 45.100 0.112 0.000 0.934 89 G HN 0.748 nan 8.290 nan 0.000 0.577 90 H N -1.483 117.524 119.070 -0.105 0.000 2.422 90 H HA -0.025 4.532 4.556 0.001 0.000 0.298 90 H C 1.588 176.483 175.328 -0.721 0.000 1.098 90 H CA 2.340 58.104 56.048 -0.473 0.000 1.315 90 H CB 0.074 29.346 29.762 -0.816 0.000 1.382 90 H HN 0.303 nan 8.280 nan 0.000 0.523 91 F N -1.924 118.015 119.950 -0.019 0.000 2.699 91 F HA 0.214 4.742 4.527 0.001 0.000 0.295 91 F C 0.676 176.413 175.800 -0.105 0.000 1.052 91 F CA 0.029 57.905 58.000 -0.206 0.000 1.239 91 F CB 0.725 39.542 39.000 -0.305 0.000 1.018 91 F HN -0.083 nan 8.300 nan 0.000 0.627 92 S N -1.118 114.668 115.700 0.142 0.000 2.627 92 S HA 0.684 5.155 4.470 0.001 0.000 0.283 92 S C -0.586 174.088 174.600 0.122 0.000 1.127 92 S CA -0.757 57.507 58.200 0.108 0.000 0.863 92 S CB 1.843 65.111 63.200 0.113 0.000 1.121 92 S HN -0.063 nan 8.310 nan 0.000 0.479 93 T N 1.205 115.836 114.554 0.128 0.000 2.875 93 T HA 0.649 4.999 4.350 0.001 0.000 0.284 93 T C -0.456 174.266 174.700 0.037 0.000 0.995 93 T CA -0.636 61.514 62.100 0.082 0.000 1.060 93 T CB 1.172 70.144 68.868 0.175 0.000 0.967 93 T HN 0.603 nan 8.240 nan 0.000 0.476 94 V N 2.355 122.155 119.914 -0.191 0.000 2.495 94 V HA 0.555 4.676 4.120 0.001 0.000 0.298 94 V C -1.188 174.717 176.094 -0.313 0.000 1.031 94 V CA -1.037 61.212 62.300 -0.086 0.000 0.871 94 V CB 1.247 33.059 31.823 -0.017 0.000 0.988 94 V HN 0.900 nan 8.190 nan 0.000 0.432 95 W N 3.759 125.114 121.300 0.092 0.000 2.736 95 W HA 0.695 5.355 4.660 0.001 0.000 0.335 95 W C -0.561 176.000 176.519 0.071 0.000 1.059 95 W CA -0.810 56.587 57.345 0.086 0.000 1.226 95 W CB 1.706 31.231 29.460 0.108 0.000 1.416 95 W HN 0.398 nan 8.180 nan 0.000 0.505 96 L N 3.420 124.802 121.223 0.266 0.000 2.360 96 L HA 0.584 4.925 4.340 0.001 0.000 0.276 96 L C -0.231 176.776 176.870 0.228 0.000 1.121 96 L CA 0.519 55.461 54.840 0.170 0.000 0.845 96 L CB 0.240 42.334 42.059 0.059 0.000 1.143 96 L HN 0.358 nan 8.230 nan 0.000 0.452 97 S N 3.171 119.004 115.700 0.222 0.000 2.614 97 S HA 0.530 5.001 4.470 0.001 0.000 0.275 97 S C -0.586 174.181 174.600 0.278 0.000 1.161 97 S CA -0.402 57.942 58.200 0.240 0.000 0.969 97 S CB 0.392 63.727 63.200 0.225 0.000 1.059 97 S HN 0.828 nan 8.310 nan 0.000 0.482 98 W N 2.784 124.232 121.300 0.248 0.000 2.322 98 W HA 0.563 5.224 4.660 0.001 0.000 0.307 98 W C -0.195 176.397 176.519 0.121 0.000 1.220 98 W CA -1.071 56.387 57.345 0.189 0.000 1.210 98 W CB -0.155 29.363 29.460 0.096 0.000 1.223 98 W HN 0.829 nan 8.180 nan 0.000 0.511 99 D N 2.833 123.284 120.400 0.085 0.000 2.168 99 D HA 0.301 4.942 4.640 0.001 0.000 0.246 99 D C 0.661 176.903 176.300 -0.096 0.000 1.050 99 D CA -0.460 53.530 54.000 -0.017 0.000 0.857 99 D CB 2.125 42.893 40.800 -0.054 0.000 1.169 99 D HN 0.435 nan 8.370 nan 0.000 0.453 100 I N 2.142 122.632 120.570 -0.133 0.000 2.296 100 I HA -0.118 4.052 4.170 0.001 0.000 0.242 100 I C 2.498 178.536 176.117 -0.131 0.000 1.087 100 I CA 1.832 63.061 61.300 -0.118 0.000 1.393 100 I CB -0.601 37.342 38.000 -0.095 0.000 1.093 100 I HN 0.531 nan 8.210 nan 0.000 0.421 101 Q N 0.742 120.437 119.800 -0.175 0.000 2.541 101 Q HA 0.280 4.620 4.340 0.001 0.000 0.215 101 Q C 1.332 177.254 176.000 -0.130 0.000 0.977 101 Q CA 1.109 56.822 55.803 -0.151 0.000 0.934 101 Q CB -1.228 27.405 28.738 -0.175 0.000 0.988 101 Q HN 0.752 nan 8.270 nan 0.000 0.521 102 G N -1.199 107.524 108.800 -0.128 0.000 3.069 102 G HA2 0.467 4.428 3.960 0.001 0.000 0.205 102 G HA3 0.467 4.428 3.960 0.001 0.000 0.205 102 G C 0.351 175.215 174.900 -0.060 0.000 1.771 102 G CA 0.455 45.511 45.100 -0.074 0.000 0.739 102 G HN 0.180 nan 8.290 nan 0.000 0.784 103 K N -0.560 119.810 120.400 -0.051 0.000 2.769 103 K HA 0.274 4.595 4.320 0.001 0.000 0.313 103 K C 1.821 178.344 176.600 -0.129 0.000 0.981 103 K CA 0.030 56.271 56.287 -0.077 0.000 1.048 103 K CB -0.707 31.759 32.500 -0.056 0.000 3.495 103 K HN 0.271 nan 8.250 nan 0.000 1.181 104 K N 1.154 121.442 120.400 -0.186 0.000 1.993 104 K HA 0.079 4.399 4.320 0.001 0.000 0.222 104 K C 0.749 177.116 176.600 -0.389 0.000 1.021 104 K CA 1.224 57.226 56.287 -0.474 0.000 1.023 104 K CB -0.702 31.422 32.500 -0.627 0.000 0.799 104 K HN 0.413 nan 8.250 nan 0.000 0.444 105 F N -1.504 118.475 119.950 0.048 0.000 2.654 105 F HA 0.658 5.186 4.527 0.001 0.000 0.308 105 F C -0.696 175.159 175.800 0.092 0.000 1.108 105 F CA -1.763 56.279 58.000 0.070 0.000 0.957 105 F CB 1.625 40.653 39.000 0.046 0.000 1.309 105 F HN 0.110 nan 8.300 nan 0.000 0.446 106 V N -1.036 119.090 119.914 0.352 0.000 3.084 106 V HA 1.012 5.132 4.120 0.001 0.000 0.311 106 V C -0.980 175.225 176.094 0.186 0.000 1.311 106 V CA -1.141 61.305 62.300 0.243 0.000 1.062 106 V CB 1.161 33.125 31.823 0.236 0.000 1.113 106 V HN 1.306 nan 8.190 nan 0.000 0.468 107 A N 1.330 124.252 122.820 0.171 0.000 2.355 107 A HA 0.892 5.212 4.320 0.001 0.000 0.317 107 A C -0.683 177.009 177.584 0.180 0.000 1.094 107 A CA -0.545 51.594 52.037 0.170 0.000 0.764 107 A CB 1.577 20.666 19.000 0.149 0.000 1.230 107 A HN 1.214 nan 8.150 nan 0.000 0.448 108 M N 2.913 122.630 119.600 0.195 0.000 2.093 108 M HA 0.561 5.041 4.480 0.001 0.000 0.297 108 M C -0.253 176.199 176.300 0.253 0.000 0.938 108 M CA -0.424 54.969 55.300 0.155 0.000 0.920 108 M CB 1.048 33.722 32.600 0.122 0.000 1.517 108 M HN 0.769 nan 8.290 nan 0.000 0.427 109 K N 3.258 123.776 120.400 0.198 0.000 2.143 109 K HA 0.706 5.027 4.320 0.001 0.000 0.272 109 K C -1.191 175.486 176.600 0.128 0.000 1.001 109 K CA -0.537 55.871 56.287 0.200 0.000 0.915 109 K CB 1.416 34.039 32.500 0.206 0.000 1.047 109 K HN 0.608 nan 8.250 nan 0.000 0.458 110 V N 2.688 122.695 119.914 0.155 0.000 2.380 110 V HA 0.261 4.381 4.120 0.001 0.000 0.286 110 V C -0.162 175.934 176.094 0.003 0.000 1.015 110 V CA -1.118 61.225 62.300 0.072 0.000 0.834 110 V CB 1.357 33.261 31.823 0.135 0.000 1.009 110 V HN 0.648 nan 8.190 nan 0.000 0.428 111 V N 5.319 125.221 119.914 -0.020 0.000 2.686 111 V HA 0.257 4.377 4.120 0.001 0.000 0.295 111 V C 0.836 176.873 176.094 -0.095 0.000 1.055 111 V CA -0.448 61.848 62.300 -0.007 0.000 1.050 111 V CB 1.411 33.256 31.823 0.036 0.000 0.984 111 V HN 0.717 nan 8.190 nan 0.000 0.482 112 K N 2.256 122.650 120.400 -0.012 0.000 2.397 112 K HA 0.023 4.343 4.320 0.001 0.000 0.265 112 K C 1.596 178.356 176.600 0.266 0.000 0.982 112 K CA 0.679 56.983 56.287 0.028 0.000 0.931 112 K CB 0.398 33.016 32.500 0.196 0.000 0.943 112 K HN 0.766 nan 8.250 nan 0.000 0.501 113 S N 1.408 117.338 115.700 0.384 0.000 2.365 113 S HA -0.159 4.311 4.470 0.001 0.000 0.225 113 S C 0.654 175.375 174.600 0.201 0.000 1.039 113 S CA 1.290 59.723 58.200 0.389 0.000 1.033 113 S CB -0.161 63.203 63.200 0.272 0.000 0.887 113 S HN 0.687 nan 8.310 nan 0.000 0.447 114 A N 0.872 123.778 122.820 0.142 0.000 2.587 114 A HA 0.094 4.414 4.320 0.001 0.000 0.233 114 A C 0.979 178.572 177.584 0.014 0.000 1.049 114 A CA 0.371 52.406 52.037 -0.004 0.000 0.754 114 A CB -0.089 18.766 19.000 -0.241 0.000 0.977 114 A HN 0.625 nan 8.150 nan 0.000 0.509 115 E N 0.180 120.380 120.200 -0.000 0.000 2.031 115 E HA -0.187 4.163 4.350 0.001 0.000 0.193 115 E C 1.751 178.390 176.600 0.065 0.000 0.994 115 E CA 1.802 58.221 56.400 0.031 0.000 0.800 115 E CB -0.290 29.422 29.700 0.019 0.000 0.752 115 E HN 0.917 nan 8.360 nan 0.000 0.447 116 H N -0.370 118.640 119.070 -0.101 0.000 2.357 116 H HA -0.218 4.338 4.556 0.001 0.000 0.296 116 H C 1.334 176.684 175.328 0.036 0.000 1.108 116 H CA 1.771 57.768 56.048 -0.085 0.000 1.273 116 H CB -0.321 29.343 29.762 -0.163 0.000 1.367 116 H HN 0.251 nan 8.280 nan 0.000 0.498 117 Y N -0.031 120.233 120.300 -0.060 0.000 2.457 117 Y HA -0.036 4.515 4.550 0.001 0.000 0.292 117 Y C 2.826 178.678 175.900 -0.080 0.000 1.125 117 Y CA 1.379 59.394 58.100 -0.143 0.000 1.254 117 Y CB -0.868 37.590 38.460 -0.002 0.000 1.012 117 Y HN 0.482 nan 8.280 nan 0.000 0.555 118 T N -3.424 111.208 114.554 0.130 0.000 2.976 118 T HA -0.041 4.310 4.350 0.001 0.000 0.257 118 T C 1.677 176.400 174.700 0.038 0.000 1.051 118 T CA 0.713 62.859 62.100 0.076 0.000 1.141 118 T CB -0.260 68.657 68.868 0.083 0.000 0.881 118 T HN 0.230 nan 8.240 nan 0.000 0.461 119 E N 1.069 121.298 120.200 0.049 0.000 2.147 119 E HA -0.174 4.176 4.350 0.001 0.000 0.199 119 E C 2.145 178.726 176.600 -0.031 0.000 1.005 119 E CA 1.917 58.333 56.400 0.027 0.000 0.810 119 E CB -0.242 29.495 29.700 0.061 0.000 0.736 119 E HN 0.614 nan 8.360 nan 0.000 0.460 120 T N 0.192 114.717 114.554 -0.049 0.000 2.770 120 T HA -0.037 4.313 4.350 0.001 0.000 0.258 120 T C 1.961 176.577 174.700 -0.140 0.000 1.039 120 T CA 1.027 63.035 62.100 -0.154 0.000 1.143 120 T CB -0.228 68.506 68.868 -0.224 0.000 0.866 120 T HN 0.225 nan 8.240 nan 0.000 0.428 121 A N 0.894 123.656 122.820 -0.096 0.000 2.125 121 A HA 0.035 4.356 4.320 0.001 0.000 0.219 121 A C 2.152 179.719 177.584 -0.029 0.000 1.156 121 A CA 0.898 52.898 52.037 -0.062 0.000 0.671 121 A CB -0.689 18.291 19.000 -0.034 0.000 0.794 121 A HN 0.324 nan 8.150 nan 0.000 0.459 122 L N -0.340 120.870 121.223 -0.022 0.000 2.095 122 L HA -0.047 4.293 4.340 0.001 0.000 0.204 122 L C 1.636 178.518 176.870 0.021 0.000 1.080 122 L CA 1.862 56.706 54.840 0.007 0.000 0.759 122 L CB -0.481 41.588 42.059 0.017 0.000 0.914 122 L HN 0.313 nan 8.230 nan 0.000 0.439 123 D N -0.802 119.582 120.400 -0.026 0.000 2.149 123 D HA -0.202 4.438 4.640 0.001 0.000 0.201 123 D C 1.946 178.275 176.300 0.048 0.000 0.972 123 D CA 0.906 54.913 54.000 0.012 0.000 0.835 123 D CB 0.107 40.789 40.800 -0.196 0.000 0.966 123 D HN 0.454 nan 8.370 nan 0.000 0.476 124 E N 0.446 120.634 120.200 -0.020 0.000 2.160 124 E HA -0.174 4.177 4.350 0.001 0.000 0.195 124 E C 2.018 178.659 176.600 0.067 0.000 0.991 124 E CA 0.581 56.985 56.400 0.006 0.000 0.810 124 E CB 0.135 29.823 29.700 -0.021 0.000 0.742 124 E HN 0.085 nan 8.360 nan 0.000 0.466 125 I N 1.687 122.296 120.570 0.066 0.000 2.127 125 I HA -0.301 3.869 4.170 0.001 0.000 0.241 125 I C 2.653 178.850 176.117 0.134 0.000 1.075 125 I CA 1.751 63.100 61.300 0.082 0.000 1.334 125 I CB -1.424 36.610 38.000 0.058 0.000 1.040 125 I HN 0.292 nan 8.210 nan 0.000 0.405 126 R N 0.899 121.505 120.500 0.176 0.000 2.299 126 R HA -0.005 4.335 4.340 0.001 0.000 0.197 126 R C 1.964 178.512 176.300 0.413 0.000 0.971 126 R CA 0.592 56.858 56.100 0.276 0.000 1.030 126 R CB -0.298 30.168 30.300 0.276 0.000 0.932 126 R HN 0.279 nan 8.270 nan 0.000 0.477 127 L N 0.726 122.095 121.223 0.243 0.000 2.049 127 L HA -0.029 4.312 4.340 0.001 0.000 0.203 127 L C 2.401 179.330 176.870 0.099 0.000 1.074 127 L CA 0.964 55.823 54.840 0.031 0.000 0.749 127 L CB -0.351 41.623 42.059 -0.141 0.000 0.907 127 L HN 0.117 nan 8.230 nan 0.000 0.439 128 L N 0.469 121.766 121.223 0.123 0.000 2.081 128 L HA -0.282 4.059 4.340 0.001 0.000 0.212 128 L C 3.027 180.006 176.870 0.180 0.000 1.080 128 L CA 1.815 56.749 54.840 0.157 0.000 0.754 128 L CB -0.834 41.333 42.059 0.179 0.000 0.893 128 L HN 0.301 nan 8.230 nan 0.000 0.433 129 K N -1.173 119.341 120.400 0.191 0.000 2.515 129 K HA -0.075 4.246 4.320 0.001 0.000 0.196 129 K C 2.056 178.793 176.600 0.229 0.000 1.038 129 K CA 1.537 57.937 56.287 0.190 0.000 0.967 129 K CB -0.509 32.096 32.500 0.174 0.000 0.780 129 K HN 0.248 nan 8.250 nan 0.000 0.483 130 S N -0.297 115.577 115.700 0.290 0.000 2.470 130 S HA -0.007 4.464 4.470 0.001 0.000 0.222 130 S C 1.995 176.776 174.600 0.301 0.000 1.024 130 S CA 0.955 59.354 58.200 0.331 0.000 0.931 130 S CB 0.015 63.539 63.200 0.539 0.000 0.791 130 S HN 0.683 nan 8.310 nan 0.000 0.513 131 V N 0.665 120.751 119.914 0.286 0.000 2.951 131 V HA 0.184 4.304 4.120 0.001 0.000 0.255 131 V C 2.398 178.645 176.094 0.256 0.000 1.088 131 V CA 1.528 64.048 62.300 0.368 0.000 1.109 131 V CB -1.164 30.840 31.823 0.300 0.000 0.724 131 V HN 0.424 nan 8.190 nan 0.000 0.471 132 R N 0.720 121.342 120.500 0.204 0.000 2.073 132 R HA 0.027 4.367 4.340 0.001 0.000 0.234 132 R C 1.420 177.811 176.300 0.151 0.000 1.134 132 R CA 1.889 58.082 56.100 0.154 0.000 0.952 132 R CB -1.048 29.336 30.300 0.140 0.000 0.850 132 R HN 0.668 nan 8.270 nan 0.000 0.433 133 N N -1.048 117.760 118.700 0.180 0.000 2.732 133 N HA 0.234 4.975 4.740 0.001 0.000 0.247 133 N C -1.183 174.440 175.510 0.188 0.000 1.305 133 N CA -0.014 53.136 53.050 0.168 0.000 0.762 133 N CB 1.778 40.338 38.487 0.123 0.000 1.361 133 N HN 0.248 nan 8.380 nan 0.000 0.545 134 S N 0.152 116.001 115.700 0.248 0.000 2.589 134 S HA 0.142 4.613 4.470 0.001 0.000 0.235 134 S C -0.475 174.252 174.600 0.213 0.000 1.051 134 S CA -0.045 58.281 58.200 0.210 0.000 0.978 134 S CB 0.964 64.276 63.200 0.186 0.000 0.929 134 S HN 0.597 nan 8.310 nan 0.000 0.523 135 D N 0.380 120.945 120.400 0.276 0.000 2.885 135 D HA 0.078 4.719 4.640 0.001 0.000 0.146 135 D C -2.632 173.783 176.300 0.191 0.000 1.085 135 D CA -0.409 53.727 54.000 0.227 0.000 1.587 135 D CB 0.837 41.782 40.800 0.243 0.000 1.317 135 D HN -0.055 nan 8.370 nan 0.000 0.759 136 P HA 0.058 nan 4.420 nan 0.000 0.241 136 P C 0.698 178.002 177.300 0.007 0.000 1.191 136 P CA 0.186 63.304 63.100 0.031 0.000 0.771 136 P CB 0.432 32.160 31.700 0.046 0.000 0.929 137 N N 0.065 118.788 118.700 0.037 0.000 2.459 137 N HA -0.062 4.678 4.740 0.001 0.000 0.181 137 N C 0.528 176.050 175.510 0.020 0.000 1.046 137 N CA 0.779 53.847 53.050 0.030 0.000 0.904 137 N CB -0.825 37.689 38.487 0.045 0.000 0.964 137 N HN 0.165 nan 8.380 nan 0.000 0.444 138 D N 1.274 121.686 120.400 0.019 0.000 2.417 138 D HA 0.049 4.689 4.640 0.001 0.000 0.250 138 D C -1.572 174.696 176.300 -0.054 0.000 1.166 138 D CA -1.632 52.374 54.000 0.010 0.000 0.881 138 D CB 1.231 42.067 40.800 0.059 0.000 1.164 138 D HN 0.132 nan 8.370 nan 0.000 0.467 139 P HA 0.013 nan 4.420 nan 0.000 0.253 139 P C 0.493 177.766 177.300 -0.044 0.000 1.260 139 P CA 0.192 63.271 63.100 -0.035 0.000 0.800 139 P CB 0.294 31.990 31.700 -0.007 0.000 1.162 140 N N 0.829 119.501 118.700 -0.048 0.000 2.398 140 N HA -0.006 4.735 4.740 0.001 0.000 0.188 140 N C 1.423 176.876 175.510 -0.095 0.000 1.122 140 N CA 0.182 53.224 53.050 -0.013 0.000 0.866 140 N CB 0.372 38.911 38.487 0.087 0.000 0.970 140 N HN 0.257 nan 8.380 nan 0.000 0.462 141 R N 0.289 120.617 120.500 -0.287 0.000 2.437 141 R HA 0.123 4.463 4.340 0.001 0.000 0.257 141 R C 1.296 177.477 176.300 -0.199 0.000 0.927 141 R CA 0.040 55.886 56.100 -0.424 0.000 1.078 141 R CB -0.314 29.291 30.300 -1.159 0.000 1.161 141 R HN 0.032 nan 8.270 nan 0.000 0.529 142 E N 1.456 121.583 120.200 -0.121 0.000 2.516 142 E HA -0.070 4.280 4.350 0.001 0.000 0.199 142 E C 0.857 177.441 176.600 -0.027 0.000 1.069 142 E CA 0.428 56.794 56.400 -0.056 0.000 0.876 142 E CB 0.077 29.756 29.700 -0.035 0.000 0.843 142 E HN 0.378 nan 8.360 nan 0.000 0.530 143 M N 0.678 120.260 119.600 -0.030 0.000 2.357 143 M HA 0.107 4.588 4.480 0.001 0.000 0.266 143 M C 1.046 177.343 176.300 -0.005 0.000 1.095 143 M CA 0.344 55.638 55.300 -0.011 0.000 1.156 143 M CB -0.295 32.302 32.600 -0.004 0.000 1.365 143 M HN -0.124 nan 8.290 nan 0.000 0.447 144 V N 1.930 121.845 119.914 0.002 0.000 2.637 144 V HA 0.037 4.157 4.120 0.001 0.000 0.296 144 V C 0.585 176.699 176.094 0.034 0.000 1.046 144 V CA -0.525 61.792 62.300 0.028 0.000 1.066 144 V CB 1.273 33.147 31.823 0.085 0.000 0.968 144 V HN 0.000 nan 8.190 nan 0.000 0.483 145 V N 4.913 124.845 119.914 0.031 0.000 2.599 145 V HA 0.031 4.151 4.120 0.001 0.000 0.300 145 V C 0.347 176.521 176.094 0.133 0.000 1.034 145 V CA 0.194 62.521 62.300 0.045 0.000 1.115 145 V CB 1.013 32.801 31.823 -0.058 0.000 0.934 145 V HN 0.972 nan 8.190 nan 0.000 0.485 146 Q N 3.593 123.498 119.800 0.175 0.000 2.256 146 Q HA 0.515 4.856 4.340 0.001 0.000 0.254 146 Q C -0.821 175.380 176.000 0.335 0.000 0.916 146 Q CA -0.470 55.457 55.803 0.206 0.000 0.932 146 Q CB 1.553 30.372 28.738 0.135 0.000 1.207 146 Q HN 0.673 nan 8.270 nan 0.000 0.426 147 L N 4.846 126.227 121.223 0.263 0.000 2.292 147 L HA 0.320 4.660 4.340 0.001 0.000 0.284 147 L C -0.598 176.269 176.870 -0.006 0.000 1.065 147 L CA 0.253 55.129 54.840 0.059 0.000 0.806 147 L CB 0.755 42.827 42.059 0.020 0.000 1.175 147 L HN 0.943 nan 8.230 nan 0.000 0.431 148 L N 1.804 122.972 121.223 -0.091 0.000 2.185 148 L HA 0.399 4.740 4.340 0.001 0.000 0.198 148 L C 0.033 176.924 176.870 0.035 0.000 1.079 148 L CA 0.356 55.205 54.840 0.014 0.000 0.780 148 L CB -0.183 41.914 42.059 0.063 0.000 0.955 148 L HN 0.691 nan 8.230 nan 0.000 0.462 149 D N -0.765 119.629 120.400 -0.009 0.000 2.717 149 D HA 0.230 4.870 4.640 0.001 0.000 0.223 149 D C -1.973 174.324 176.300 -0.005 0.000 1.240 149 D CA -0.658 53.392 54.000 0.082 0.000 0.801 149 D CB 1.854 42.814 40.800 0.266 0.000 1.556 149 D HN 0.215 nan 8.370 nan 0.000 0.462 150 D N 1.274 121.707 120.400 0.055 0.000 2.738 150 D HA 0.584 5.224 4.640 0.001 0.000 0.237 150 D C -0.953 175.409 176.300 0.105 0.000 1.123 150 D CA -0.668 53.287 54.000 -0.075 0.000 0.856 150 D CB 1.639 42.402 40.800 -0.062 0.000 1.552 150 D HN 0.331 nan 8.370 nan 0.000 0.480 151 F N -1.614 118.352 119.950 0.027 0.000 2.628 151 F HA 0.517 5.044 4.527 0.001 0.000 0.309 151 F C -0.911 174.910 175.800 0.035 0.000 1.108 151 F CA -1.301 56.727 58.000 0.046 0.000 0.971 151 F CB 1.114 40.161 39.000 0.080 0.000 1.279 151 F HN -0.061 nan 8.300 nan 0.000 0.441 152 K N 2.896 123.416 120.400 0.201 0.000 2.350 152 K HA 0.635 4.955 4.320 0.001 0.000 0.279 152 K C -1.086 175.626 176.600 0.187 0.000 1.027 152 K CA -0.047 56.316 56.287 0.127 0.000 0.969 152 K CB 1.234 33.784 32.500 0.084 0.000 0.954 152 K HN 0.791 nan 8.250 nan 0.000 0.474 153 I N 0.807 121.444 120.570 0.112 0.000 2.607 153 I HA 0.167 4.337 4.170 0.001 0.000 0.290 153 I C -1.217 174.867 176.117 -0.055 0.000 1.129 153 I CA -0.196 61.136 61.300 0.054 0.000 1.042 153 I CB 2.095 40.132 38.000 0.061 0.000 1.242 153 I HN 0.481 nan 8.210 nan 0.000 0.421 154 S N 4.970 120.620 115.700 -0.084 0.000 2.438 154 S HA 0.559 5.029 4.470 0.001 0.000 0.316 154 S C 0.457 174.977 174.600 -0.134 0.000 1.084 154 S CA -0.391 57.730 58.200 -0.130 0.000 1.107 154 S CB 1.399 64.547 63.200 -0.088 0.000 0.981 154 S HN 0.832 nan 8.310 nan 0.000 0.466 155 G N 2.356 111.055 108.800 -0.170 0.000 2.935 155 G HA2 0.268 4.228 3.960 0.001 0.000 0.157 155 G HA3 0.268 4.228 3.960 0.001 0.000 0.157 155 G C 0.973 175.821 174.900 -0.087 0.000 1.712 155 G CA -0.131 44.904 45.100 -0.109 0.000 1.071 155 G HN 0.490 nan 8.290 nan 0.000 0.539 156 V N 0.503 120.380 119.914 -0.062 0.000 2.355 156 V HA 0.059 4.180 4.120 0.001 0.000 0.224 156 V C 1.175 177.233 176.094 -0.060 0.000 1.073 156 V CA 1.024 63.296 62.300 -0.047 0.000 1.059 156 V CB -0.837 30.972 31.823 -0.024 0.000 0.678 156 V HN 0.548 nan 8.190 nan 0.000 0.479 157 N N 0.409 119.081 118.700 -0.047 0.000 2.415 157 N HA 0.461 5.202 4.740 0.001 0.000 0.250 157 N C -0.306 175.145 175.510 -0.098 0.000 1.127 157 N CA 0.800 53.820 53.050 -0.051 0.000 0.945 157 N CB 0.059 38.535 38.487 -0.018 0.000 1.196 157 N HN 0.810 nan 8.380 nan 0.000 0.499 158 G N 1.231 109.937 108.800 -0.156 0.000 2.379 158 G HA2 -0.049 3.912 3.960 0.001 0.000 0.609 158 G HA3 -0.049 3.912 3.960 0.001 0.000 0.609 158 G C -1.030 173.638 174.900 -0.387 0.000 1.484 158 G CA -1.070 43.873 45.100 -0.263 0.000 0.921 158 G HN 0.356 nan 8.290 nan 0.000 0.658 159 T N 0.632 115.024 114.554 -0.270 0.000 2.795 159 T HA 0.664 5.014 4.350 0.001 0.000 0.282 159 T C -0.278 174.339 174.700 -0.138 0.000 0.980 159 T CA -0.275 61.706 62.100 -0.198 0.000 1.012 159 T CB 1.238 70.069 68.868 -0.062 0.000 0.936 159 T HN 0.592 nan 8.240 nan 0.000 0.457 160 H N 2.159 121.226 119.070 -0.005 0.000 2.854 160 H HA 0.350 4.906 4.556 0.001 0.000 0.275 160 H C 0.332 175.639 175.328 -0.036 0.000 1.198 160 H CA -0.984 55.060 56.048 -0.008 0.000 1.489 160 H CB 0.510 30.259 29.762 -0.021 0.000 1.519 160 H HN 0.621 nan 8.280 nan 0.000 0.503 161 I N -0.252 120.368 120.570 0.083 0.000 2.618 161 I HA 0.150 4.320 4.170 0.001 0.000 0.284 161 I C -0.133 175.916 176.117 -0.114 0.000 1.146 161 I CA 0.003 61.289 61.300 -0.022 0.000 1.425 161 I CB 0.555 38.548 38.000 -0.011 0.000 1.383 161 I HN 0.471 nan 8.210 nan 0.000 0.562 162 C N 8.922 128.028 119.300 -0.323 0.000 2.660 162 C HA 0.575 5.035 4.460 0.001 0.000 0.336 162 C C 0.114 174.653 174.990 -0.751 0.000 1.058 162 C CA -0.679 58.044 59.018 -0.492 0.000 1.368 162 C CB 0.443 27.832 27.740 -0.585 0.000 1.884 162 C HN 0.940 nan 8.230 nan 0.000 0.454 163 M N 4.487 123.834 119.600 -0.422 0.000 2.654 163 M HA 0.859 5.340 4.480 0.001 0.000 0.310 163 M C -1.058 174.939 176.300 -0.504 0.000 1.211 163 M CA -0.708 54.312 55.300 -0.467 0.000 0.947 163 M CB 1.709 34.083 32.600 -0.378 0.000 1.647 163 M HN 0.315 nan 8.290 nan 0.000 0.481 164 V N 2.234 121.736 119.914 -0.687 0.000 2.686 164 V HA 0.723 4.844 4.120 0.001 0.000 0.306 164 V C -1.877 173.818 176.094 -0.665 0.000 1.065 164 V CA -0.409 61.574 62.300 -0.529 0.000 0.894 164 V CB 2.056 33.644 31.823 -0.392 0.000 1.004 164 V HN 0.856 nan 8.190 nan 0.000 0.424 165 F N 2.261 122.229 119.950 0.029 0.000 2.631 165 F HA 0.653 5.181 4.527 0.001 0.000 0.328 165 F C 0.212 176.055 175.800 0.071 0.000 1.067 165 F CA -1.112 56.919 58.000 0.051 0.000 0.969 165 F CB 1.168 40.192 39.000 0.039 0.000 1.332 165 F HN 0.400 nan 8.300 nan 0.000 0.490 166 E N 0.506 120.871 120.200 0.275 0.000 2.414 166 E HA 0.229 4.580 4.350 0.001 0.000 0.263 166 E C -0.455 176.246 176.600 0.167 0.000 1.000 166 E CA -0.246 56.271 56.400 0.194 0.000 0.914 166 E CB 0.656 30.449 29.700 0.155 0.000 0.948 166 E HN 0.401 nan 8.360 nan 0.000 0.444 167 V N 4.099 124.090 119.914 0.129 0.000 2.763 167 V HA 0.054 4.174 4.120 0.001 0.000 0.306 167 V C -0.374 175.752 176.094 0.054 0.000 1.059 167 V CA 0.204 62.544 62.300 0.067 0.000 1.138 167 V CB 0.342 32.157 31.823 -0.013 0.000 0.940 167 V HN 0.433 nan 8.190 nan 0.000 0.489 168 L N 5.030 126.270 121.223 0.028 0.000 2.277 168 L HA 0.902 5.242 4.340 0.001 0.000 0.254 168 L C 0.622 177.491 176.870 -0.001 0.000 1.044 168 L CA 0.575 55.428 54.840 0.023 0.000 0.842 168 L CB 1.731 43.793 42.059 0.005 0.000 1.422 168 L HN 0.754 nan 8.230 nan 0.000 0.422 169 G N -1.655 107.137 108.800 -0.013 0.000 2.641 169 G HA2 0.282 4.242 3.960 0.001 0.000 0.239 169 G HA3 0.282 4.242 3.960 0.001 0.000 0.239 169 G C -0.373 174.432 174.900 -0.158 0.000 1.402 169 G CA -0.415 44.622 45.100 -0.105 0.000 1.046 169 G HN 0.540 nan 8.290 nan 0.000 0.565 170 H N 0.332 119.400 119.070 -0.002 0.000 2.690 170 H HA 0.114 4.671 4.556 0.001 0.000 0.365 170 H C 0.472 175.792 175.328 -0.015 0.000 1.142 170 H CA 0.168 56.134 56.048 -0.136 0.000 1.417 170 H CB 0.371 29.989 29.762 -0.240 0.000 1.446 170 H HN 0.653 nan 8.280 nan 0.000 0.599 171 H N 0.736 119.886 119.070 0.133 0.000 2.671 171 H HA -0.004 4.552 4.556 0.001 0.000 0.372 171 H C 0.475 175.908 175.328 0.173 0.000 1.227 171 H CA -0.930 55.183 56.048 0.108 0.000 1.426 171 H CB 1.160 30.947 29.762 0.040 0.000 1.480 171 H HN 0.285 nan 8.280 nan 0.000 0.611 172 L N 1.356 122.806 121.223 0.379 0.000 2.201 172 L HA -0.165 4.176 4.340 0.001 0.000 0.212 172 L C 2.555 179.592 176.870 0.279 0.000 1.105 172 L CA 0.831 55.875 54.840 0.341 0.000 0.775 172 L CB -1.014 41.168 42.059 0.206 0.000 0.913 172 L HN 0.706 nan 8.230 nan 0.000 0.440 173 L N -0.584 120.751 121.223 0.188 0.000 2.127 173 L HA -0.237 4.103 4.340 0.001 0.000 0.211 173 L C 2.368 179.303 176.870 0.107 0.000 1.089 173 L CA 1.552 56.428 54.840 0.061 0.000 0.757 173 L CB -0.398 41.512 42.059 -0.249 0.000 0.899 173 L HN 0.245 nan 8.230 nan 0.000 0.434 174 K N -0.704 119.833 120.400 0.227 0.000 2.148 174 K HA -0.183 4.137 4.320 0.001 0.000 0.204 174 K C 1.799 178.187 176.600 -0.354 0.000 1.050 174 K CA 1.643 57.824 56.287 -0.178 0.000 0.942 174 K CB -0.396 31.788 32.500 -0.526 0.000 0.724 174 K HN 0.378 nan 8.250 nan 0.000 0.446 175 W N -0.012 121.254 121.300 -0.056 0.000 2.481 175 W HA 0.122 4.782 4.660 0.001 0.000 0.293 175 W C 1.667 178.107 176.519 -0.132 0.000 1.201 175 W CA 0.199 57.481 57.345 -0.104 0.000 1.328 175 W CB -0.179 29.240 29.460 -0.069 0.000 1.112 175 W HN -0.078 nan 8.180 nan 0.000 0.546 176 I N 0.387 121.016 120.570 0.100 0.000 2.185 176 I HA -0.382 3.788 4.170 0.001 0.000 0.246 176 I C 2.075 177.980 176.117 -0.353 0.000 1.088 176 I CA 1.557 62.831 61.300 -0.044 0.000 1.347 176 I CB -0.731 37.288 38.000 0.031 0.000 1.041 176 I HN -0.021 nan 8.210 nan 0.000 0.415 177 I N 0.974 121.271 120.570 -0.456 0.000 2.090 177 I HA -0.335 3.836 4.170 0.001 0.000 0.236 177 I C 3.114 178.963 176.117 -0.445 0.000 1.064 177 I CA 2.082 62.941 61.300 -0.735 0.000 1.324 177 I CB -0.843 36.912 38.000 -0.409 0.000 1.044 177 I HN 0.188 nan 8.210 nan 0.000 0.399 178 K N 0.565 120.803 120.400 -0.270 0.000 2.173 178 K HA -0.244 4.076 4.320 0.001 0.000 0.207 178 K C 2.029 178.578 176.600 -0.086 0.000 1.046 178 K CA 2.092 58.282 56.287 -0.161 0.000 0.929 178 K CB -1.712 30.710 32.500 -0.129 0.000 0.720 178 K HN 0.600 nan 8.250 nan 0.000 0.453 179 S N 0.080 115.734 115.700 -0.076 0.000 2.727 179 S HA -0.073 4.397 4.470 0.001 0.000 0.226 179 S C 0.801 175.356 174.600 -0.075 0.000 0.963 179 S CA 0.722 58.894 58.200 -0.047 0.000 0.950 179 S CB -1.087 62.102 63.200 -0.018 0.000 0.779 179 S HN 0.694 nan 8.310 nan 0.000 0.532 180 N N 0.051 118.667 118.700 -0.139 0.000 2.725 180 N HA -0.256 4.484 4.740 0.001 0.000 0.249 180 N C -1.023 174.517 175.510 0.049 0.000 1.103 180 N CA 0.628 53.640 53.050 -0.064 0.000 0.707 180 N CB -1.402 37.087 38.487 0.003 0.000 1.043 180 N HN 0.621 nan 8.380 nan 0.000 0.553 181 Y N -2.580 117.726 120.300 0.010 0.000 3.491 181 Y HA -0.280 4.271 4.550 0.001 0.000 0.215 181 Y C 1.268 177.182 175.900 0.024 0.000 1.219 181 Y CA 1.154 59.258 58.100 0.005 0.000 1.485 181 Y CB -1.760 36.695 38.460 -0.008 0.000 1.450 181 Y HN 0.420 nan 8.280 nan 0.000 0.603 182 Q N -0.090 119.774 119.800 0.106 0.000 2.319 182 Q HA 0.416 4.757 4.340 0.001 0.000 0.209 182 Q C 1.527 177.562 176.000 0.058 0.000 0.884 182 Q CA 1.004 56.863 55.803 0.093 0.000 0.938 182 Q CB 0.926 29.700 28.738 0.059 0.000 1.098 182 Q HN 0.710 nan 8.270 nan 0.000 0.517 183 G N 0.324 109.146 108.800 0.036 0.000 2.592 183 G HA2 -0.161 3.799 3.960 0.001 0.000 0.684 183 G HA3 -0.161 3.799 3.960 0.001 0.000 0.684 183 G C -1.109 173.781 174.900 -0.018 0.000 1.291 183 G CA -0.840 44.265 45.100 0.009 0.000 0.891 183 G HN 0.087 nan 8.290 nan 0.000 0.544 184 L N 0.756 121.958 121.223 -0.036 0.000 2.344 184 L HA 0.478 4.819 4.340 0.001 0.000 0.272 184 L C -1.839 174.960 176.870 -0.118 0.000 1.035 184 L CA -1.841 52.959 54.840 -0.067 0.000 0.807 184 L CB 1.856 43.882 42.059 -0.056 0.000 1.237 184 L HN 0.342 nan 8.230 nan 0.000 0.442 185 P HA -0.049 nan 4.420 nan 0.000 0.261 185 P C 0.578 177.755 177.300 -0.206 0.000 1.183 185 P CA -0.049 62.947 63.100 -0.174 0.000 0.761 185 P CB 0.582 32.185 31.700 -0.162 0.000 0.785 186 L N 7.952 129.016 121.223 -0.266 0.000 2.021 186 L HA -0.138 4.202 4.340 0.001 0.000 0.215 186 L C -0.768 175.921 176.870 -0.303 0.000 1.074 186 L CA 2.509 57.160 54.840 -0.316 0.000 0.760 186 L CB -1.673 40.137 42.059 -0.415 0.000 0.889 186 L HN 0.459 nan 8.230 nan 0.000 0.433 187 P HA -0.025 nan 4.420 nan 0.000 0.242 187 P C 1.256 178.421 177.300 -0.225 0.000 1.197 187 P CA 0.829 63.761 63.100 -0.280 0.000 0.765 187 P CB -0.380 31.177 31.700 -0.239 0.000 0.936 188 C N -0.800 118.383 119.300 -0.194 0.000 2.518 188 C HA 0.006 4.467 4.460 0.001 0.000 0.283 188 C C 2.831 177.753 174.990 -0.115 0.000 1.351 188 C CA 0.472 59.397 59.018 -0.156 0.000 1.745 188 C CB -1.042 26.602 27.740 -0.161 0.000 2.107 188 C HN 0.223 nan 8.230 nan 0.000 0.502 189 V N 0.491 120.345 119.914 -0.099 0.000 2.759 189 V HA -0.109 4.012 4.120 0.001 0.000 0.256 189 V C 2.183 178.283 176.094 0.009 0.000 1.080 189 V CA 1.858 64.155 62.300 -0.005 0.000 1.101 189 V CB -0.688 31.160 31.823 0.041 0.000 0.698 189 V HN 0.395 nan 8.190 nan 0.000 0.477 190 K N 0.726 121.022 120.400 -0.173 0.000 2.025 190 K HA -0.042 4.279 4.320 0.001 0.000 0.207 190 K C 2.242 178.763 176.600 -0.132 0.000 1.049 190 K CA 1.501 57.607 56.287 -0.303 0.000 0.933 190 K CB -0.357 31.835 32.500 -0.514 0.000 0.714 190 K HN 0.461 nan 8.250 nan 0.000 0.438 191 K N 0.812 121.143 120.400 -0.116 0.000 2.044 191 K HA 0.050 4.371 4.320 0.001 0.000 0.204 191 K C 2.394 178.983 176.600 -0.018 0.000 1.049 191 K CA 0.558 56.803 56.287 -0.071 0.000 0.945 191 K CB -0.343 32.104 32.500 -0.089 0.000 0.724 191 K HN 0.092 nan 8.250 nan 0.000 0.440 192 I N 1.559 122.121 120.570 -0.012 0.000 2.087 192 I HA -0.328 3.842 4.170 0.001 0.000 0.240 192 I C 2.255 178.412 176.117 0.067 0.000 1.054 192 I CA 1.202 62.514 61.300 0.020 0.000 1.311 192 I CB -0.305 37.712 38.000 0.028 0.000 1.024 192 I HN 0.075 nan 8.210 nan 0.000 0.402 193 I N 0.520 121.163 120.570 0.121 0.000 2.454 193 I HA -0.278 3.892 4.170 0.001 0.000 0.254 193 I C 2.525 178.755 176.117 0.188 0.000 1.156 193 I CA 1.458 62.876 61.300 0.197 0.000 1.433 193 I CB -1.151 37.056 38.000 0.345 0.000 1.082 193 I HN 0.513 nan 8.210 nan 0.000 0.432 194 Q N 0.619 120.503 119.800 0.140 0.000 2.049 194 Q HA -0.205 4.135 4.340 0.001 0.000 0.198 194 Q C 2.101 178.150 176.000 0.083 0.000 0.971 194 Q CA 1.280 57.154 55.803 0.118 0.000 0.833 194 Q CB 0.016 28.796 28.738 0.068 0.000 0.896 194 Q HN 0.508 nan 8.270 nan 0.000 0.434 195 Q N -0.114 119.718 119.800 0.053 0.000 2.050 195 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 195 Q C 2.313 178.333 176.000 0.033 0.000 0.980 195 Q CA 1.781 57.604 55.803 0.034 0.000 0.840 195 Q CB -0.010 28.737 28.738 0.015 0.000 0.898 195 Q HN 0.275 nan 8.270 nan 0.000 0.424 196 V N 1.152 121.089 119.914 0.038 0.000 2.220 196 V HA -0.308 3.812 4.120 0.001 0.000 0.250 196 V C 2.242 178.352 176.094 0.028 0.000 1.056 196 V CA 1.793 64.106 62.300 0.023 0.000 1.016 196 V CB -0.650 31.196 31.823 0.038 0.000 0.639 196 V HN 0.334 nan 8.190 nan 0.000 0.446 197 L N -0.640 120.624 121.223 0.069 0.000 2.189 197 L HA -0.222 4.118 4.340 0.001 0.000 0.214 197 L C 2.424 179.334 176.870 0.066 0.000 1.097 197 L CA 1.785 56.673 54.840 0.081 0.000 0.764 197 L CB -0.835 41.311 42.059 0.145 0.000 0.900 197 L HN 0.416 nan 8.230 nan 0.000 0.436 198 Q N -1.481 118.356 119.800 0.062 0.000 1.990 198 Q HA -0.124 4.217 4.340 0.001 0.000 0.200 198 Q C 2.192 178.223 176.000 0.052 0.000 0.980 198 Q CA 1.554 57.392 55.803 0.058 0.000 0.832 198 Q CB -0.608 28.158 28.738 0.046 0.000 0.897 198 Q HN 0.574 nan 8.270 nan 0.000 0.427 199 G N 0.847 109.664 108.800 0.029 0.000 2.529 199 G HA2 -0.304 3.657 3.960 0.001 0.000 0.219 199 G HA3 -0.304 3.657 3.960 0.001 0.000 0.219 199 G C 1.275 176.187 174.900 0.021 0.000 1.177 199 G CA 1.010 46.127 45.100 0.028 0.000 0.773 199 G HN 0.234 nan 8.290 nan 0.000 0.573 200 L N 0.698 121.884 121.223 -0.061 0.000 2.141 200 L HA 0.030 4.370 4.340 0.001 0.000 0.209 200 L C 2.281 178.971 176.870 -0.300 0.000 1.094 200 L CA 2.031 56.731 54.840 -0.233 0.000 0.763 200 L CB -0.469 41.454 42.059 -0.228 0.000 0.908 200 L HN 0.240 nan 8.230 nan 0.000 0.437 201 D N -2.056 118.309 120.400 -0.060 0.000 2.144 201 D HA -0.272 4.369 4.640 0.001 0.000 0.200 201 D C 2.162 178.514 176.300 0.087 0.000 0.978 201 D CA 1.037 55.062 54.000 0.043 0.000 0.833 201 D CB -0.106 40.754 40.800 0.101 0.000 0.961 201 D HN 0.453 nan 8.370 nan 0.000 0.470 202 Y N 0.726 121.028 120.300 0.003 0.000 2.097 202 Y HA -0.205 4.345 4.550 0.001 0.000 0.282 202 Y C 2.142 178.070 175.900 0.047 0.000 1.152 202 Y CA 1.647 59.768 58.100 0.034 0.000 1.136 202 Y CB -0.308 38.169 38.460 0.029 0.000 0.975 202 Y HN -0.039 nan 8.280 nan 0.000 0.498 203 L N -0.544 120.636 121.223 -0.071 0.000 2.012 203 L HA -0.317 4.024 4.340 0.001 0.000 0.210 203 L C 2.560 179.413 176.870 -0.030 0.000 1.073 203 L CA 1.589 56.355 54.840 -0.123 0.000 0.748 203 L CB -0.844 41.185 42.059 -0.050 0.000 0.891 203 L HN 0.362 nan 8.230 nan 0.000 0.431 204 H N -0.876 118.189 119.070 -0.009 0.000 2.387 204 H HA -0.106 4.450 4.556 0.001 0.000 0.299 204 H C 2.405 177.734 175.328 0.002 0.000 1.090 204 H CA 2.025 58.082 56.048 0.014 0.000 1.332 204 H CB -0.461 29.327 29.762 0.043 0.000 1.386 204 H HN 0.474 nan 8.280 nan 0.000 0.516 205 T N -3.489 111.125 114.554 0.101 0.000 3.038 205 T HA 0.158 4.509 4.350 0.001 0.000 0.244 205 T C 1.999 176.696 174.700 -0.006 0.000 1.016 205 T CA 0.887 63.024 62.100 0.062 0.000 1.098 205 T CB -0.004 68.915 68.868 0.085 0.000 0.954 205 T HN 0.311 nan 8.240 nan 0.000 0.469 206 K N 0.691 121.013 120.400 -0.129 0.000 2.367 206 K HA 0.455 4.775 4.320 0.001 0.000 0.194 206 K C 1.707 178.161 176.600 -0.244 0.000 1.027 206 K CA 0.495 56.675 56.287 -0.178 0.000 1.075 206 K CB -0.879 31.532 32.500 -0.149 0.000 0.845 206 K HN 0.915 nan 8.250 nan 0.000 0.529 207 C N -1.189 117.969 119.300 -0.238 0.000 3.613 207 C HA 0.470 4.931 4.460 0.001 0.000 0.277 207 C C 0.390 175.477 174.990 0.162 0.000 2.235 207 C CA -0.674 58.332 59.018 -0.019 0.000 1.657 207 C CB -0.766 26.958 27.740 -0.028 0.000 3.412 207 C HN 0.486 nan 8.230 nan 0.000 0.432 208 R N 0.864 121.443 120.500 0.132 0.000 3.358 208 R HA -0.188 4.152 4.340 0.001 0.000 0.248 208 R C -0.465 175.988 176.300 0.256 0.000 0.981 208 R CA 0.822 57.051 56.100 0.216 0.000 0.662 208 R CB -1.807 28.650 30.300 0.262 0.000 1.037 208 R HN 0.767 nan 8.270 nan 0.000 0.460 209 I N 1.797 122.444 120.570 0.128 0.000 2.330 209 I HA 0.264 4.435 4.170 0.001 0.000 0.286 209 I C 1.279 177.443 176.117 0.078 0.000 1.025 209 I CA -0.657 60.622 61.300 -0.034 0.000 1.197 209 I CB 0.876 38.777 38.000 -0.165 0.000 1.358 209 I HN -0.018 nan 8.210 nan 0.000 0.467 210 I N 4.982 125.584 120.570 0.053 0.000 2.836 210 I HA -0.038 4.132 4.170 0.001 0.000 0.285 210 I C 1.425 177.580 176.117 0.064 0.000 1.174 210 I CA 0.018 61.389 61.300 0.119 0.000 1.405 210 I CB 0.589 38.612 38.000 0.038 0.000 1.385 210 I HN 0.710 nan 8.210 nan 0.000 0.594 211 H N 3.813 122.899 119.070 0.028 0.000 2.506 211 H HA -0.058 4.499 4.556 0.001 0.000 0.289 211 H C 1.460 176.756 175.328 -0.054 0.000 1.009 211 H CA 1.721 57.750 56.048 -0.031 0.000 1.303 211 H CB 0.727 30.474 29.762 -0.025 0.000 1.453 211 H HN 0.961 nan 8.280 nan 0.000 0.526 212 T N -1.457 113.116 114.554 0.033 0.000 8.466 212 T HA -0.240 4.110 4.350 0.001 0.000 0.319 212 T C 0.133 174.814 174.700 -0.031 0.000 2.022 212 T CA 1.681 63.729 62.100 -0.086 0.000 3.147 212 T CB -1.912 66.825 68.868 -0.218 0.000 2.153 212 T HN 0.434 nan 8.240 nan 0.000 1.109 213 D N 0.477 120.940 120.400 0.104 0.000 2.849 213 D HA 0.429 5.069 4.640 0.001 0.000 0.314 213 D C -0.584 175.825 176.300 0.183 0.000 1.210 213 D CA -0.610 53.441 54.000 0.084 0.000 0.756 213 D CB -0.008 40.774 40.800 -0.031 0.000 1.222 213 D HN 0.497 nan 8.370 nan 0.000 0.521 214 I N 2.616 123.243 120.570 0.096 0.000 2.352 214 I HA 0.278 4.449 4.170 0.001 0.000 0.290 214 I C 0.373 176.355 176.117 -0.226 0.000 1.036 214 I CA 0.123 61.388 61.300 -0.058 0.000 1.336 214 I CB 0.347 38.339 38.000 -0.013 0.000 1.407 214 I HN 0.271 nan 8.210 nan 0.000 0.497 215 K N 5.833 126.073 120.400 -0.268 0.000 2.660 215 K HA 0.406 4.727 4.320 0.001 0.000 0.285 215 K C -2.898 173.601 176.600 -0.170 0.000 0.997 215 K CA -1.136 54.862 56.287 -0.480 0.000 0.861 215 K CB 0.766 32.682 32.500 -0.973 0.000 1.469 215 K HN -0.087 nan 8.250 nan 0.000 0.395 216 P HA -0.181 nan 4.420 nan 0.000 0.221 216 P C 0.163 177.438 177.300 -0.042 0.000 1.145 216 P CA 1.221 64.339 63.100 0.031 0.000 0.795 216 P CB 0.108 31.871 31.700 0.105 0.000 0.775 217 E N -0.639 119.467 120.200 -0.156 0.000 2.204 217 E HA -0.125 4.226 4.350 0.001 0.000 0.194 217 E C 1.268 177.810 176.600 -0.096 0.000 0.989 217 E CA 0.917 57.128 56.400 -0.314 0.000 0.824 217 E CB -0.667 28.863 29.700 -0.283 0.000 0.756 217 E HN 0.474 nan 8.360 nan 0.000 0.477 218 N N 0.142 118.810 118.700 -0.054 0.000 2.280 218 N HA 0.144 4.884 4.740 0.001 0.000 0.192 218 N C -0.263 175.245 175.510 -0.003 0.000 1.109 218 N CA -0.210 52.834 53.050 -0.010 0.000 0.855 218 N CB 0.572 39.059 38.487 -0.001 0.000 0.974 218 N HN -0.003 nan 8.380 nan 0.000 0.482 219 I N 1.893 122.472 120.570 0.015 0.000 2.304 219 I HA 0.206 4.376 4.170 0.001 0.000 0.291 219 I C -0.602 175.562 176.117 0.078 0.000 1.018 219 I CA -0.235 61.080 61.300 0.025 0.000 1.260 219 I CB 1.122 39.136 38.000 0.023 0.000 1.390 219 I HN -0.121 nan 8.210 nan 0.000 0.475 220 L N 6.854 128.106 121.223 0.049 0.000 2.325 220 L HA 0.506 4.846 4.340 0.001 0.000 0.278 220 L C -0.251 176.652 176.870 0.053 0.000 1.023 220 L CA -0.800 54.077 54.840 0.061 0.000 0.811 220 L CB 1.883 43.954 42.059 0.019 0.000 1.249 220 L HN 0.464 nan 8.230 nan 0.000 0.431 221 L N 1.160 122.429 121.223 0.076 0.000 2.456 221 L HA 0.304 4.644 4.340 0.001 0.000 0.257 221 L C 0.300 177.190 176.870 0.034 0.000 1.162 221 L CA 0.296 55.170 54.840 0.057 0.000 0.808 221 L CB 1.603 43.720 42.059 0.097 0.000 1.136 221 L HN 0.604 nan 8.230 nan 0.000 0.466 222 S N 0.491 116.203 115.700 0.021 0.000 2.654 222 S HA 0.665 5.135 4.470 0.001 0.000 0.283 222 S C -0.908 173.708 174.600 0.026 0.000 1.180 222 S CA -0.718 57.498 58.200 0.026 0.000 1.021 222 S CB 1.765 64.979 63.200 0.023 0.000 1.018 222 S HN 0.420 nan 8.310 nan 0.000 0.532 223 V N 0.580 120.526 119.914 0.055 0.000 2.680 223 V HA 0.566 4.687 4.120 0.001 0.000 0.309 223 V C -0.111 176.050 176.094 0.113 0.000 1.052 223 V CA -1.174 61.177 62.300 0.086 0.000 0.908 223 V CB 1.686 33.622 31.823 0.188 0.000 1.001 223 V HN 0.918 nan 8.190 nan 0.000 0.431 224 N N 2.004 120.776 118.700 0.119 0.000 2.520 224 N HA 0.070 4.810 4.740 0.001 0.000 0.273 224 N C 0.610 176.226 175.510 0.176 0.000 1.155 224 N CA -0.197 52.927 53.050 0.123 0.000 0.967 224 N CB 1.763 40.301 38.487 0.086 0.000 1.092 224 N HN 0.821 nan 8.380 nan 0.000 0.457 225 E N 2.511 122.797 120.200 0.143 0.000 2.118 225 E HA -0.219 4.132 4.350 0.001 0.000 0.195 225 E C 1.682 178.379 176.600 0.161 0.000 0.992 225 E CA 1.739 58.239 56.400 0.167 0.000 0.804 225 E CB 0.024 29.819 29.700 0.158 0.000 0.741 225 E HN 0.701 nan 8.360 nan 0.000 0.458 226 Q N -0.989 118.894 119.800 0.138 0.000 2.050 226 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 226 Q C 2.039 178.102 176.000 0.105 0.000 0.980 226 Q CA 1.603 57.477 55.803 0.118 0.000 0.840 226 Q CB -0.529 28.270 28.738 0.102 0.000 0.898 226 Q HN 0.457 nan 8.270 nan 0.000 0.424 227 Y N 1.907 122.213 120.300 0.010 0.000 2.207 227 Y HA -0.236 4.314 4.550 0.001 0.000 0.287 227 Y C 1.749 177.606 175.900 -0.071 0.000 1.156 227 Y CA 1.150 59.239 58.100 -0.018 0.000 1.182 227 Y CB -0.126 38.325 38.460 -0.013 0.000 0.979 227 Y HN 0.020 nan 8.280 nan 0.000 0.521 228 I N 0.541 120.849 120.570 -0.435 0.000 2.163 228 I HA -0.277 3.894 4.170 0.001 0.000 0.243 228 I C 2.442 178.226 176.117 -0.554 0.000 1.085 228 I CA 1.629 62.510 61.300 -0.699 0.000 1.347 228 I CB -1.479 36.037 38.000 -0.808 0.000 1.044 228 I HN 0.242 nan 8.210 nan 0.000 0.408 229 R N 0.434 120.811 120.500 -0.206 0.000 2.092 229 R HA -0.013 4.327 4.340 0.001 0.000 0.231 229 R C 2.387 178.660 176.300 -0.045 0.000 1.119 229 R CA 0.847 56.952 56.100 0.008 0.000 0.970 229 R CB -0.102 30.298 30.300 0.168 0.000 0.864 229 R HN 0.318 nan 8.270 nan 0.000 0.440 230 R N -0.001 120.455 120.500 -0.073 0.000 2.275 230 R HA 0.049 4.389 4.340 0.001 0.000 0.199 230 R C 1.759 177.990 176.300 -0.115 0.000 0.989 230 R CA 0.320 56.390 56.100 -0.049 0.000 1.016 230 R CB 0.068 30.378 30.300 0.016 0.000 0.918 230 R HN 0.196 nan 8.270 nan 0.000 0.473 231 L N 0.238 121.287 121.223 -0.290 0.000 2.162 231 L HA 0.099 4.439 4.340 0.001 0.000 0.205 231 L C 1.957 178.696 176.870 -0.219 0.000 1.086 231 L CA 1.337 55.975 54.840 -0.336 0.000 0.778 231 L CB -0.636 40.993 42.059 -0.716 0.000 0.928 231 L HN 0.062 nan 8.230 nan 0.000 0.446 232 A N -0.357 122.332 122.820 -0.218 0.000 2.066 232 A HA 0.008 4.329 4.320 0.001 0.000 0.218 232 A C 2.296 179.859 177.584 -0.034 0.000 1.157 232 A CA 1.212 53.184 52.037 -0.108 0.000 0.670 232 A CB -0.474 18.481 19.000 -0.075 0.000 0.804 232 A HN 0.475 nan 8.150 nan 0.000 0.453 233 A N -0.706 122.093 122.820 -0.035 0.000 2.119 233 A HA 0.253 4.573 4.320 0.001 0.000 0.217 233 A C 1.853 179.434 177.584 -0.006 0.000 1.153 233 A CA 1.578 53.611 52.037 -0.006 0.000 0.692 233 A CB -0.638 18.362 19.000 -0.000 0.000 0.799 233 A HN 0.701 nan 8.150 nan 0.000 0.458 234 E N -0.533 119.654 120.200 -0.022 0.000 2.512 234 E HA 0.533 4.884 4.350 0.001 0.000 0.195 234 E C 0.530 177.130 176.600 0.001 0.000 1.083 234 E CA 0.850 57.244 56.400 -0.011 0.000 0.873 234 E CB -0.697 28.991 29.700 -0.020 0.000 0.897 234 E HN 1.070 nan 8.360 nan 0.000 0.514 476 G N 1.560 110.438 108.800 0.130 0.000 3.541 476 G HA2 0.211 4.172 3.960 0.001 0.000 0.253 476 G HA3 0.211 4.172 3.960 0.001 0.000 0.253 476 G C 0.695 175.730 174.900 0.226 0.000 1.017 476 G CA 0.442 45.703 45.100 0.267 0.000 1.832 476 G HN 0.840 nan 8.290 nan 0.000 0.649 477 N N 0.723 119.507 118.700 0.140 0.000 2.047 477 N HA -0.159 4.582 4.740 0.001 0.000 0.193 477 N C 1.602 177.139 175.510 0.046 0.000 1.055 477 N CA 1.060 54.158 53.050 0.079 0.000 0.847 477 N CB -0.235 38.287 38.487 0.059 0.000 1.038 477 N HN 0.292 nan 8.380 nan 0.000 0.427 478 F N 2.361 122.352 119.950 0.069 0.000 2.509 478 F HA 0.306 4.833 4.527 0.001 0.000 0.335 478 F C 0.173 175.954 175.800 -0.033 0.000 1.264 478 F CA 0.182 58.206 58.000 0.040 0.000 1.151 478 F CB -1.330 37.715 39.000 0.076 0.000 1.614 478 F HN 0.235 nan 8.300 nan 0.000 0.675 479 L N 3.244 124.406 121.223 -0.102 0.000 2.371 479 L HA 0.794 5.134 4.340 0.001 0.000 0.262 479 L C -0.040 176.769 176.870 -0.102 0.000 1.006 479 L CA -1.454 53.275 54.840 -0.185 0.000 0.818 479 L CB 2.277 44.123 42.059 -0.355 0.000 1.354 479 L HN 0.509 nan 8.230 nan 0.000 0.415 480 V N 1.578 121.425 119.914 -0.112 0.000 2.529 480 V HA 0.350 4.470 4.120 0.001 0.000 0.292 480 V C 0.057 176.024 176.094 -0.211 0.000 1.028 480 V CA -0.292 61.930 62.300 -0.129 0.000 1.074 480 V CB 0.262 32.015 31.823 -0.117 0.000 0.958 480 V HN 0.888 nan 8.190 nan 0.000 0.481 481 N N 5.468 124.022 118.700 -0.243 0.000 2.426 481 N HA 0.523 5.264 4.740 0.001 0.000 0.275 481 N C -1.818 173.409 175.510 -0.471 0.000 1.019 481 N CA -1.735 51.075 53.050 -0.401 0.000 0.941 481 N CB 2.071 40.408 38.487 -0.251 0.000 1.123 481 N HN 0.500 nan 8.380 nan 0.000 0.486 482 P HA 0.048 nan 4.420 nan 0.000 0.245 482 P C 0.728 177.779 177.300 -0.414 0.000 1.199 482 P CA 0.058 62.815 63.100 -0.572 0.000 0.807 482 P CB 0.366 31.615 31.700 -0.751 0.000 1.002 483 L N 0.208 121.186 121.223 -0.410 0.000 2.650 483 L HA 0.139 4.479 4.340 0.001 0.000 0.235 483 L C 0.379 177.150 176.870 -0.166 0.000 1.149 483 L CA 0.579 55.296 54.840 -0.206 0.000 0.887 483 L CB -1.384 40.621 42.059 -0.091 0.000 1.021 483 L HN -0.135 nan 8.230 nan 0.000 0.441 484 E N -0.211 119.871 120.200 -0.196 0.000 2.092 484 E HA 0.290 4.641 4.350 0.001 0.000 0.271 484 E C -1.879 174.629 176.600 -0.153 0.000 0.919 484 E CA -2.481 53.827 56.400 -0.153 0.000 0.760 484 E CB 1.196 30.808 29.700 -0.146 0.000 1.106 484 E HN -0.047 nan 8.360 nan 0.000 0.408 485 P HA -0.182 nan 4.420 nan 0.000 0.215 485 P C 0.406 177.627 177.300 -0.131 0.000 1.153 485 P CA 1.448 64.463 63.100 -0.141 0.000 0.853 485 P CB -0.085 31.534 31.700 -0.135 0.000 0.788 486 K N 0.187 120.518 120.400 -0.114 0.000 3.165 486 K HA 0.122 4.442 4.320 0.001 0.000 0.270 486 K C 0.832 177.370 176.600 -0.103 0.000 1.111 486 K CA 0.286 56.512 56.287 -0.101 0.000 1.216 486 K CB -1.624 30.825 32.500 -0.085 0.000 1.229 486 K HN 0.100 nan 8.250 nan 0.000 0.435 487 N N -1.235 117.393 118.700 -0.120 0.000 2.036 487 N HA 0.187 4.927 4.740 0.001 0.000 0.228 487 N C 1.650 177.084 175.510 -0.127 0.000 1.368 487 N CA 0.698 53.674 53.050 -0.123 0.000 0.846 487 N CB 0.782 39.182 38.487 -0.146 0.000 1.145 487 N HN 0.344 nan 8.380 nan 0.000 0.502 488 A N 1.207 123.948 122.820 -0.131 0.000 1.958 488 A HA -0.196 4.124 4.320 0.001 0.000 0.221 488 A C 1.800 179.319 177.584 -0.107 0.000 1.178 488 A CA 1.539 53.498 52.037 -0.130 0.000 0.642 488 A CB -0.169 18.747 19.000 -0.140 0.000 0.816 488 A HN 0.139 nan 8.150 nan 0.000 0.453 489 E N 0.339 120.482 120.200 -0.095 0.000 2.106 489 E HA -0.135 4.216 4.350 0.001 0.000 0.192 489 E C 1.891 178.450 176.600 -0.069 0.000 0.984 489 E CA 1.370 57.724 56.400 -0.076 0.000 0.806 489 E CB -0.375 29.284 29.700 -0.068 0.000 0.750 489 E HN 0.730 nan 8.360 nan 0.000 0.458 490 K N 0.783 121.138 120.400 -0.076 0.000 2.031 490 K HA -0.014 4.306 4.320 0.001 0.000 0.205 490 K C 0.902 177.459 176.600 -0.072 0.000 1.049 490 K CA 0.187 56.432 56.287 -0.069 0.000 0.939 490 K CB -0.554 31.902 32.500 -0.074 0.000 0.717 490 K HN 0.090 nan 8.250 nan 0.000 0.438 491 L N 0.983 122.148 121.223 -0.095 0.000 2.513 491 L HA 0.167 4.508 4.340 0.001 0.000 0.272 491 L C -0.139 176.690 176.870 -0.068 0.000 1.187 491 L CA 0.432 55.212 54.840 -0.101 0.000 0.895 491 L CB 0.083 42.054 42.059 -0.147 0.000 1.147 491 L HN -0.132 nan 8.230 nan 0.000 0.483 492 K N 3.552 123.922 120.400 -0.049 0.000 2.316 492 K HA 0.777 5.097 4.320 0.001 0.000 0.251 492 K C -1.401 175.190 176.600 -0.015 0.000 0.934 492 K CA -0.760 55.511 56.287 -0.027 0.000 0.802 492 K CB 2.428 34.918 32.500 -0.016 0.000 1.171 492 K HN 0.756 nan 8.250 nan 0.000 0.426 493 V N -0.123 119.787 119.914 -0.006 0.000 2.789 493 V HA 0.624 4.744 4.120 0.001 0.000 0.311 493 V C -1.193 174.904 176.094 0.005 0.000 1.073 493 V CA -0.947 61.356 62.300 0.006 0.000 0.921 493 V CB 1.734 33.564 31.823 0.011 0.000 1.009 493 V HN 0.700 nan 8.190 nan 0.000 0.426 494 K N 4.414 124.818 120.400 0.007 0.000 2.292 494 K HA 0.599 4.919 4.320 0.001 0.000 0.257 494 K C -0.771 175.821 176.600 -0.014 0.000 0.940 494 K CA -0.689 55.597 56.287 -0.001 0.000 0.811 494 K CB 2.663 35.166 32.500 0.005 0.000 1.120 494 K HN 0.912 nan 8.250 nan 0.000 0.428 495 I N 2.442 122.993 120.570 -0.031 0.000 2.342 495 I HA 0.362 4.532 4.170 0.001 0.000 0.291 495 I C -0.513 175.567 176.117 -0.061 0.000 1.010 495 I CA 0.136 61.395 61.300 -0.067 0.000 1.308 495 I CB 0.801 38.729 38.000 -0.120 0.000 1.400 495 I HN 0.800 nan 8.210 nan 0.000 0.488 496 A N 5.404 128.193 122.820 -0.053 0.000 3.521 496 A HA 0.347 4.667 4.320 0.001 0.000 0.181 496 A C -0.010 177.614 177.584 0.065 0.000 1.386 496 A CA -0.309 51.702 52.037 -0.043 0.000 0.873 496 A CB 0.065 19.011 19.000 -0.090 0.000 1.634 496 A HN 0.792 nan 8.150 nan 0.000 0.551 497 D N -0.546 119.849 120.400 -0.008 0.000 3.060 497 D HA -0.121 4.520 4.640 0.001 0.000 0.209 497 D C 0.262 176.567 176.300 0.008 0.000 1.232 497 D CA 0.236 54.236 54.000 -0.001 0.000 0.841 497 D CB -0.472 40.333 40.800 0.008 0.000 0.863 497 D HN 0.322 nan 8.370 nan 0.000 0.389 498 L N 1.095 122.296 121.223 -0.037 0.000 2.599 498 L HA 0.079 4.420 4.340 0.001 0.000 0.230 498 L C 2.413 179.192 176.870 -0.152 0.000 1.141 498 L CA 1.361 56.147 54.840 -0.090 0.000 0.877 498 L CB -0.695 41.361 42.059 -0.006 0.000 1.009 498 L HN 0.432 nan 8.230 nan 0.000 0.447 499 G N -0.296 108.416 108.800 -0.148 0.000 3.028 499 G HA2 -0.162 3.799 3.960 0.001 0.000 0.205 499 G HA3 -0.162 3.799 3.960 0.001 0.000 0.205 499 G C 1.029 175.802 174.900 -0.211 0.000 1.182 499 G CA 0.113 45.105 45.100 -0.180 0.000 0.860 499 G HN 0.348 nan 8.290 nan 0.000 0.507 500 N N -0.726 117.841 118.700 -0.220 0.000 2.082 500 N HA 0.163 4.903 4.740 0.001 0.000 0.228 500 N C 0.898 176.319 175.510 -0.149 0.000 1.341 500 N CA -0.037 52.906 53.050 -0.178 0.000 0.873 500 N CB 1.017 39.385 38.487 -0.198 0.000 1.137 500 N HN 0.252 nan 8.380 nan 0.000 0.505 501 A N 0.961 123.656 122.820 -0.208 0.000 2.406 501 A HA 0.491 4.811 4.320 0.001 0.000 0.243 501 A C 0.896 178.421 177.584 -0.099 0.000 1.082 501 A CA -0.022 51.881 52.037 -0.222 0.000 0.786 501 A CB 0.131 18.972 19.000 -0.265 0.000 1.029 501 A HN 0.463 nan 8.150 nan 0.000 0.495 502 C N -1.957 117.178 119.300 -0.274 0.000 3.335 502 C HA 0.932 5.393 4.460 0.001 0.000 0.356 502 C C -0.973 173.620 174.990 -0.662 0.000 1.570 502 C CA -1.348 57.371 59.018 -0.498 0.000 1.271 502 C CB -0.215 27.282 27.740 -0.405 0.000 1.873 502 C HN 0.896 nan 8.230 nan 0.000 0.439 503 W N -0.429 120.669 121.300 -0.337 0.000 2.481 503 W HA 0.623 5.284 4.660 0.001 0.000 0.369 503 W C 0.999 177.383 176.519 -0.226 0.000 1.235 503 W CA -0.753 56.419 57.345 -0.289 0.000 1.344 503 W CB 0.449 29.565 29.460 -0.572 0.000 1.360 503 W HN 0.508 nan 8.180 nan 0.000 0.658 504 V N 0.644 120.660 119.914 0.171 0.000 3.041 504 V HA -0.206 3.915 4.120 0.001 0.000 0.260 504 V C 1.271 177.494 176.094 0.216 0.000 1.105 504 V CA 1.946 64.355 62.300 0.182 0.000 1.125 504 V CB -1.400 30.541 31.823 0.197 0.000 0.730 504 V HN 0.742 nan 8.190 nan 0.000 0.479 505 H N -1.658 117.496 119.070 0.141 0.000 2.705 505 H HA 0.478 5.034 4.556 0.001 0.000 0.269 505 H C 0.464 175.805 175.328 0.021 0.000 0.998 505 H CA -0.335 55.739 56.048 0.042 0.000 1.193 505 H CB 0.201 29.960 29.762 -0.005 0.000 1.485 505 H HN 0.231 nan 8.280 nan 0.000 0.521 506 K N 1.515 121.810 120.400 -0.175 0.000 2.690 506 K HA 0.224 4.545 4.320 0.001 0.000 0.243 506 K C -1.571 174.941 176.600 -0.147 0.000 0.982 506 K CA -0.268 55.933 56.287 -0.144 0.000 0.955 506 K CB 0.854 33.235 32.500 -0.199 0.000 1.185 506 K HN 0.433 nan 8.250 nan 0.000 0.467 507 H N 3.576 122.485 119.070 -0.268 0.000 2.668 507 H HA 0.092 4.648 4.556 0.001 0.000 0.303 507 H C 0.356 175.611 175.328 -0.122 0.000 1.074 507 H CA -0.384 55.537 56.048 -0.211 0.000 1.406 507 H CB 0.781 30.410 29.762 -0.222 0.000 1.442 507 H HN 0.463 nan 8.280 nan 0.000 0.482 508 F N 1.028 121.086 119.950 0.181 0.000 2.186 508 F HA -0.087 4.441 4.527 0.001 0.000 0.299 508 F C 1.716 177.595 175.800 0.131 0.000 1.090 508 F CA 0.848 58.924 58.000 0.126 0.000 1.307 508 F CB 0.226 39.274 39.000 0.080 0.000 1.019 508 F HN 0.376 nan 8.300 nan 0.000 0.489 509 T N -1.614 113.145 114.554 0.341 0.000 2.868 509 T HA 0.337 4.687 4.350 0.001 0.000 0.306 509 T C 0.265 175.166 174.700 0.335 0.000 1.224 509 T CA -0.550 61.708 62.100 0.263 0.000 1.012 509 T CB 1.556 70.541 68.868 0.196 0.000 1.221 509 T HN 0.009 nan 8.240 nan 0.000 0.499 510 E N 0.876 121.245 120.200 0.282 0.000 2.358 510 E HA 0.118 4.468 4.350 0.001 0.000 0.195 510 E C 0.071 176.826 176.600 0.258 0.000 1.010 510 E CA 0.191 56.806 56.400 0.357 0.000 0.856 510 E CB 0.109 29.965 29.700 0.260 0.000 0.795 510 E HN 0.415 nan 8.360 nan 0.000 0.504 511 D N 1.212 121.704 120.400 0.154 0.000 2.483 511 D HA 0.173 4.813 4.640 0.001 0.000 0.220 511 D C -0.438 175.859 176.300 -0.005 0.000 1.173 511 D CA -0.277 53.760 54.000 0.061 0.000 0.964 511 D CB -0.115 40.721 40.800 0.059 0.000 1.046 511 D HN 0.214 nan 8.370 nan 0.000 0.517 512 I N -1.338 119.168 120.570 -0.108 0.000 3.023 512 I HA 0.535 4.706 4.170 0.001 0.000 0.312 512 I C -0.735 175.288 176.117 -0.156 0.000 1.056 512 I CA -0.941 60.236 61.300 -0.204 0.000 1.033 512 I CB 1.429 39.120 38.000 -0.514 0.000 1.233 512 I HN 0.144 nan 8.210 nan 0.000 0.462 513 Q N 0.323 120.047 119.800 -0.127 0.000 3.238 513 Q HA -0.089 4.252 4.340 0.001 0.000 0.025 513 Q C -0.845 175.154 176.000 -0.002 0.000 1.711 513 Q CA 0.578 56.350 55.803 -0.051 0.000 0.239 513 Q CB -1.195 27.523 28.738 -0.034 0.000 0.585 513 Q HN 0.931 nan 8.270 nan 0.000 0.322 514 T N -0.178 114.401 114.554 0.041 0.000 2.907 514 T HA 0.309 4.659 4.350 0.001 0.000 0.298 514 T C 1.117 175.913 174.700 0.159 0.000 1.017 514 T CA -0.439 61.709 62.100 0.080 0.000 1.118 514 T CB 1.698 70.603 68.868 0.061 0.000 0.948 514 T HN 0.640 nan 8.240 nan 0.000 0.531 515 R N 1.963 122.509 120.500 0.076 0.000 2.206 515 R HA -0.235 4.105 4.340 0.001 0.000 0.240 515 R C 2.101 178.436 176.300 0.059 0.000 1.117 515 R CA 2.061 58.184 56.100 0.040 0.000 0.915 515 R CB -1.293 28.974 30.300 -0.055 0.000 0.888 515 R HN 0.758 nan 8.270 nan 0.000 0.432 516 Q N -1.254 118.492 119.800 -0.090 0.000 2.561 516 Q HA -0.085 4.255 4.340 0.001 0.000 0.217 516 Q C 0.354 176.115 176.000 -0.399 0.000 0.980 516 Q CA 1.237 56.810 55.803 -0.382 0.000 0.927 516 Q CB -0.036 28.167 28.738 -0.892 0.000 0.980 516 Q HN 0.629 nan 8.270 nan 0.000 0.525 517 Y N -2.244 118.137 120.300 0.135 0.000 2.672 517 Y HA 0.280 4.830 4.550 0.001 0.000 0.252 517 Y C 0.244 176.287 175.900 0.239 0.000 1.132 517 Y CA -1.067 57.172 58.100 0.231 0.000 1.228 517 Y CB 0.540 39.098 38.460 0.163 0.000 1.310 517 Y HN -0.151 nan 8.280 nan 0.000 0.549 518 R N 2.718 123.368 120.500 0.250 0.000 2.449 518 R HA 0.169 4.510 4.340 0.001 0.000 0.296 518 R C 0.485 176.612 176.300 -0.288 0.000 1.047 518 R CA 0.199 56.288 56.100 -0.018 0.000 1.018 518 R CB 0.421 30.671 30.300 -0.083 0.000 0.962 518 R HN 0.237 nan 8.270 nan 0.000 0.428 519 S N 3.872 119.201 115.700 -0.619 0.000 2.645 519 S HA 0.062 4.532 4.470 0.001 0.000 0.266 519 S C 0.970 174.902 174.600 -1.114 0.000 1.258 519 S CA -0.675 56.617 58.200 -1.512 0.000 0.990 519 S CB 0.982 63.576 63.200 -1.010 0.000 0.967 519 S HN 0.696 nan 8.310 nan 0.000 0.556 520 L N 1.425 121.852 121.223 -1.326 0.000 2.109 520 L HA 0.023 4.364 4.340 0.001 0.000 0.207 520 L C 2.699 179.327 176.870 -0.403 0.000 1.086 520 L CA 2.202 56.594 54.840 -0.746 0.000 0.760 520 L CB -1.338 40.360 42.059 -0.602 0.000 0.910 520 L HN 0.969 nan 8.230 nan 0.000 0.437 521 E N -0.430 119.562 120.200 -0.346 0.000 2.171 521 E HA -0.207 4.144 4.350 0.001 0.000 0.197 521 E C 1.812 178.365 176.600 -0.078 0.000 0.997 521 E CA 2.050 58.358 56.400 -0.153 0.000 0.810 521 E CB -0.924 28.716 29.700 -0.099 0.000 0.738 521 E HN 0.438 nan 8.360 nan 0.000 0.467 522 V N 1.852 121.674 119.914 -0.152 0.000 2.379 522 V HA -0.208 3.913 4.120 0.001 0.000 0.245 522 V C 2.720 178.804 176.094 -0.016 0.000 1.044 522 V CA 1.330 63.593 62.300 -0.062 0.000 1.036 522 V CB -0.617 31.110 31.823 -0.160 0.000 0.664 522 V HN 0.182 nan 8.190 nan 0.000 0.453 523 L N 0.341 121.475 121.223 -0.147 0.000 1.989 523 L HA -0.200 4.140 4.340 0.001 0.000 0.211 523 L C 2.413 179.418 176.870 0.223 0.000 1.071 523 L CA 2.349 57.121 54.840 -0.112 0.000 0.749 523 L CB -0.613 41.227 42.059 -0.364 0.000 0.890 523 L HN 0.430 nan 8.230 nan 0.000 0.431 524 I N -2.879 117.843 120.570 0.253 0.000 3.059 524 I HA 0.238 4.409 4.170 0.001 0.000 0.270 524 I C 1.192 177.533 176.117 0.373 0.000 1.238 524 I CA 0.570 62.160 61.300 0.484 0.000 1.478 524 I CB -0.539 37.646 38.000 0.308 0.000 1.097 524 I HN 0.260 nan 8.210 nan 0.000 0.455 525 G N 2.316 111.284 108.800 0.279 0.000 2.326 525 G HA2 -0.248 3.713 3.960 0.001 0.000 0.286 525 G HA3 -0.248 3.713 3.960 0.001 0.000 0.286 525 G C 0.571 175.433 174.900 -0.063 0.000 1.096 525 G CA 0.438 45.601 45.100 0.104 0.000 1.003 525 G HN 0.695 nan 8.290 nan 0.000 0.503 526 S N -0.670 115.023 115.700 -0.012 0.000 2.557 526 S HA 0.575 5.046 4.470 0.001 0.000 0.223 526 S C 1.404 175.983 174.600 -0.035 0.000 0.969 526 S CA 0.659 58.831 58.200 -0.047 0.000 0.927 526 S CB 0.813 63.985 63.200 -0.046 0.000 0.806 526 S HN 2.490 nan 8.310 nan 0.000 0.489 527 G N 1.062 109.867 108.800 0.009 0.000 2.712 527 G HA2 0.071 4.032 3.960 0.001 0.000 0.686 527 G HA3 0.071 4.032 3.960 0.001 0.000 0.686 527 G C -0.783 174.177 174.900 0.102 0.000 1.181 527 G CA -0.511 44.595 45.100 0.011 0.000 0.762 527 G HN 0.961 nan 8.290 nan 0.000 0.641 528 Y N 0.244 120.606 120.300 0.103 0.000 2.753 528 Y HA 0.907 5.457 4.550 0.001 0.000 0.324 528 Y C 0.114 176.087 175.900 0.122 0.000 1.147 528 Y CA -0.912 57.227 58.100 0.066 0.000 1.173 528 Y CB 1.817 40.274 38.460 -0.004 0.000 1.361 528 Y HN 1.054 nan 8.280 nan 0.000 0.545 529 N N -1.975 116.883 118.700 0.262 0.000 3.514 529 N HA 0.004 4.744 4.740 0.001 0.000 0.268 529 N C 0.446 175.978 175.510 0.036 0.000 1.391 529 N CA 0.351 53.464 53.050 0.105 0.000 0.821 529 N CB 0.849 39.363 38.487 0.045 0.000 1.563 529 N HN 0.939 nan 8.380 nan 0.000 0.426 530 T N -1.684 112.799 114.554 -0.119 0.000 2.778 530 T HA -0.064 4.287 4.350 0.001 0.000 0.269 530 T C -1.120 173.413 174.700 -0.279 0.000 1.050 530 T CA 1.616 63.457 62.100 -0.431 0.000 1.137 530 T CB -1.253 67.007 68.868 -1.013 0.000 0.860 530 T HN 0.421 nan 8.240 nan 0.000 0.468 531 P HA -0.164 nan 4.420 nan 0.000 0.218 531 P C 1.598 178.950 177.300 0.085 0.000 1.152 531 P CA 1.921 65.026 63.100 0.009 0.000 0.857 531 P CB -0.455 31.259 31.700 0.023 0.000 0.787 532 A N -0.791 122.066 122.820 0.062 0.000 2.121 532 A HA -0.160 4.161 4.320 0.001 0.000 0.218 532 A C 1.946 179.613 177.584 0.139 0.000 1.154 532 A CA 1.678 53.752 52.037 0.062 0.000 0.679 532 A CB -1.001 17.977 19.000 -0.037 0.000 0.795 532 A HN 0.071 nan 8.150 nan 0.000 0.458 533 D N -0.231 120.273 120.400 0.174 0.000 2.137 533 D HA -0.054 4.586 4.640 0.001 0.000 0.202 533 D C 1.847 178.289 176.300 0.236 0.000 0.970 533 D CA 0.554 54.693 54.000 0.233 0.000 0.837 533 D CB -0.089 40.930 40.800 0.364 0.000 0.981 533 D HN 0.258 nan 8.370 nan 0.000 0.475 534 I N 0.814 121.533 120.570 0.247 0.000 2.076 534 I HA -0.267 3.903 4.170 0.001 0.000 0.237 534 I C 2.416 178.635 176.117 0.171 0.000 1.059 534 I CA 0.965 62.374 61.300 0.182 0.000 1.317 534 I CB -1.433 36.657 38.000 0.151 0.000 1.037 534 I HN 0.330 nan 8.210 nan 0.000 0.398 535 W N 1.885 123.198 121.300 0.022 0.000 2.290 535 W HA -0.338 4.322 4.660 0.001 0.000 0.318 535 W C 2.692 179.248 176.519 0.062 0.000 1.248 535 W CA 2.409 59.762 57.345 0.015 0.000 1.263 535 W CB -0.725 28.736 29.460 0.001 0.000 1.147 535 W HN 0.132 nan 8.180 nan 0.000 0.494 536 S N 0.152 116.121 115.700 0.449 0.000 2.369 536 S HA -0.246 4.224 4.470 0.001 0.000 0.225 536 S C 1.739 176.499 174.600 0.266 0.000 1.043 536 S CA 3.157 61.591 58.200 0.389 0.000 1.074 536 S CB -0.813 62.562 63.200 0.290 0.000 0.962 536 S HN 0.416 nan 8.310 nan 0.000 0.433 537 T N 2.111 116.764 114.554 0.166 0.000 2.759 537 T HA -0.078 4.273 4.350 0.001 0.000 0.269 537 T C 1.971 176.715 174.700 0.073 0.000 1.042 537 T CA 1.207 63.379 62.100 0.120 0.000 1.140 537 T CB -0.586 68.332 68.868 0.083 0.000 0.864 537 T HN 0.463 nan 8.240 nan 0.000 0.455 538 A N 1.086 123.877 122.820 -0.048 0.000 1.858 538 A HA -0.130 4.190 4.320 0.001 0.000 0.216 538 A C 2.743 180.248 177.584 -0.132 0.000 1.190 538 A CA 1.633 53.553 52.037 -0.197 0.000 0.617 538 A CB -1.415 17.349 19.000 -0.393 0.000 0.827 538 A HN 0.658 nan 8.150 nan 0.000 0.443 539 C N -1.053 118.165 119.300 -0.136 0.000 2.413 539 C HA -0.118 4.343 4.460 0.001 0.000 0.276 539 C C 2.728 177.803 174.990 0.141 0.000 1.248 539 C CA 1.354 60.323 59.018 -0.081 0.000 1.742 539 C CB -1.105 26.576 27.740 -0.097 0.000 2.017 539 C HN 0.679 nan 8.230 nan 0.000 0.481 540 M N 0.981 120.757 119.600 0.292 0.000 2.296 540 M HA -0.073 4.407 4.480 0.001 0.000 0.265 540 M C 2.291 178.766 176.300 0.292 0.000 1.064 540 M CA 1.727 57.265 55.300 0.397 0.000 1.109 540 M CB -0.470 32.340 32.600 0.349 0.000 1.396 540 M HN 0.432 nan 8.290 nan 0.000 0.430 541 A N 0.145 123.120 122.820 0.258 0.000 1.841 541 A HA -0.214 4.107 4.320 0.001 0.000 0.214 541 A C 1.902 179.735 177.584 0.415 0.000 1.195 541 A CA 1.383 53.622 52.037 0.337 0.000 0.611 541 A CB -1.368 17.849 19.000 0.361 0.000 0.835 541 A HN 0.546 nan 8.150 nan 0.000 0.443 542 F N 0.815 120.890 119.950 0.209 0.000 2.106 542 F HA -0.325 4.202 4.527 0.001 0.000 0.299 542 F C 2.269 178.105 175.800 0.060 0.000 1.082 542 F CA 2.603 60.678 58.000 0.125 0.000 1.244 542 F CB -0.082 38.834 39.000 -0.139 0.000 0.997 542 F HN 0.478 nan 8.300 nan 0.000 0.486 543 E N 0.008 120.395 120.200 0.312 0.000 2.107 543 E HA -0.164 4.186 4.350 0.001 0.000 0.191 543 E C 2.330 179.002 176.600 0.120 0.000 0.982 543 E CA 0.927 57.449 56.400 0.203 0.000 0.809 543 E CB -0.216 29.638 29.700 0.257 0.000 0.756 543 E HN 0.531 nan 8.360 nan 0.000 0.459 544 L N 0.412 121.726 121.223 0.153 0.000 2.012 544 L HA -0.192 4.148 4.340 0.001 0.000 0.210 544 L C 2.596 179.494 176.870 0.048 0.000 1.073 544 L CA 1.341 56.247 54.840 0.109 0.000 0.748 544 L CB -0.372 41.766 42.059 0.132 0.000 0.891 544 L HN 0.234 nan 8.230 nan 0.000 0.431 545 A N -0.633 122.210 122.820 0.039 0.000 1.929 545 A HA -0.174 4.147 4.320 0.001 0.000 0.216 545 A C 2.326 179.891 177.584 -0.031 0.000 1.176 545 A CA 2.089 54.127 52.037 0.002 0.000 0.628 545 A CB -0.661 18.345 19.000 0.009 0.000 0.816 545 A HN 0.522 nan 8.150 nan 0.000 0.444 546 T N -5.694 108.708 114.554 -0.254 0.000 3.023 546 T HA 0.415 4.766 4.350 0.001 0.000 0.249 546 T C 1.524 176.142 174.700 -0.137 0.000 1.050 546 T CA 1.183 63.026 62.100 -0.429 0.000 1.088 546 T CB 0.247 68.364 68.868 -1.251 0.000 0.946 546 T HN 1.682 nan 8.240 nan 0.000 0.480 547 G N 1.074 109.851 108.800 -0.038 0.000 2.175 547 G HA2 -0.164 3.796 3.960 0.001 0.000 0.244 547 G HA3 -0.164 3.796 3.960 0.001 0.000 0.244 547 G C -0.352 174.603 174.900 0.092 0.000 0.982 547 G CA 0.161 45.313 45.100 0.087 0.000 0.641 547 G HN 0.610 nan 8.290 nan 0.000 0.527 548 D N -0.806 119.623 120.400 0.048 0.000 2.326 548 D HA 0.552 5.193 4.640 0.001 0.000 0.248 548 D C 0.089 176.438 176.300 0.081 0.000 1.001 548 D CA -0.495 53.541 54.000 0.061 0.000 0.961 548 D CB 0.605 41.558 40.800 0.254 0.000 1.183 548 D HN 0.187 nan 8.370 nan 0.000 0.502 549 Y N 1.090 121.435 120.300 0.075 0.000 2.377 549 Y HA 0.005 4.555 4.550 0.001 0.000 0.330 549 Y C 1.511 177.312 175.900 -0.164 0.000 1.108 549 Y CA -0.749 57.322 58.100 -0.049 0.000 1.308 549 Y CB 1.033 39.426 38.460 -0.112 0.000 1.216 549 Y HN 0.247 nan 8.280 nan 0.000 0.518 550 L N 3.769 124.849 121.223 -0.240 0.000 2.127 550 L HA -0.066 4.275 4.340 0.001 0.000 0.211 550 L C -0.443 175.849 176.870 -0.963 0.000 1.089 550 L CA 1.869 56.054 54.840 -1.091 0.000 0.757 550 L CB -0.303 40.925 42.059 -1.386 0.000 0.899 550 L HN 0.470 nan 8.230 nan 0.000 0.434 551 F N -0.297 119.438 119.950 -0.357 0.000 2.671 551 F HA 0.359 4.886 4.527 0.001 0.000 0.332 551 F C 0.083 175.634 175.800 -0.415 0.000 1.189 551 F CA -0.636 57.137 58.000 -0.378 0.000 0.988 551 F CB 1.210 39.966 39.000 -0.407 0.000 1.258 551 F HN -0.170 nan 8.300 nan 0.000 0.471 552 E N 6.168 126.283 120.200 -0.141 0.000 2.916 552 E HA 0.260 4.611 4.350 0.001 0.000 0.217 552 E C -2.586 173.815 176.600 -0.332 0.000 1.100 552 E CA -2.042 54.214 56.400 -0.242 0.000 0.891 552 E CB 1.185 30.871 29.700 -0.025 0.000 1.311 552 E HN 0.189 nan 8.360 nan 0.000 0.421 553 P HA 0.156 nan 4.420 nan 0.000 0.272 553 P C -0.685 176.302 177.300 -0.522 0.000 1.230 553 P CA 0.018 62.915 63.100 -0.339 0.000 0.788 553 P CB 1.267 32.783 31.700 -0.307 0.000 0.949 554 H N -1.378 117.707 119.070 0.025 0.000 3.016 554 H HA 0.230 4.786 4.556 0.001 0.000 0.362 554 H C 0.079 175.472 175.328 0.109 0.000 1.233 554 H CA -0.463 55.613 56.048 0.047 0.000 1.124 554 H CB 1.786 31.572 29.762 0.040 0.000 1.850 554 H HN 0.365 nan 8.280 nan 0.000 0.549 555 S N -0.032 115.778 115.700 0.184 0.000 2.587 555 S HA 0.483 4.954 4.470 0.001 0.000 0.260 555 S C 0.753 175.285 174.600 -0.113 0.000 1.353 555 S CA 0.011 58.241 58.200 0.049 0.000 0.995 555 S CB 0.908 64.107 63.200 -0.002 0.000 0.912 555 S HN 0.786 nan 8.310 nan 0.000 0.568 556 G N -1.272 107.237 108.800 -0.485 0.000 2.704 556 G HA2 0.548 4.508 3.960 0.001 0.000 0.293 556 G HA3 0.548 4.508 3.960 0.001 0.000 0.293 556 G C 0.199 174.767 174.900 -0.553 0.000 1.421 556 G CA -0.100 44.526 45.100 -0.790 0.000 0.870 556 G HN 0.615 nan 8.290 nan 0.000 0.492 557 E N -0.060 119.927 120.200 -0.356 0.000 2.150 557 E HA -0.073 4.277 4.350 0.001 0.000 0.193 557 E C 1.805 178.285 176.600 -0.201 0.000 0.985 557 E CA 1.776 58.048 56.400 -0.213 0.000 0.814 557 E CB -0.416 29.209 29.700 -0.125 0.000 0.752 557 E HN 0.605 nan 8.360 nan 0.000 0.466 558 E N -1.195 118.854 120.200 -0.251 0.000 2.072 558 E HA -0.005 4.345 4.350 0.001 0.000 0.190 558 E C 1.143 177.726 176.600 -0.028 0.000 0.982 558 E CA 1.516 57.874 56.400 -0.070 0.000 0.803 558 E CB -0.074 29.684 29.700 0.097 0.000 0.755 558 E HN 0.825 nan 8.360 nan 0.000 0.453 559 Y N -1.619 118.647 120.300 -0.056 0.000 3.321 559 Y HA 0.609 5.160 4.550 0.000 0.000 0.273 559 Y C 0.214 176.045 175.900 -0.115 0.000 2.038 559 Y CA -0.864 57.155 58.100 -0.135 0.000 0.871 559 Y CB 0.495 38.930 38.460 -0.042 0.000 1.458 559 Y HN -0.249 nan 8.280 nan 0.000 0.600 560 T N -0.833 113.903 114.554 0.303 0.000 2.889 560 T HA 0.288 4.638 4.350 0.001 0.000 0.315 560 T C 0.216 175.054 174.700 0.231 0.000 1.291 560 T CA -0.504 61.684 62.100 0.147 0.000 1.028 560 T CB 2.026 70.942 68.868 0.081 0.000 1.235 560 T HN 0.802 nan 8.240 nan 0.000 0.491 561 R N 1.150 121.717 120.500 0.112 0.000 2.094 561 R HA -0.119 4.221 4.340 0.001 0.000 0.239 561 R C 1.395 177.704 176.300 0.015 0.000 1.137 561 R CA 2.533 58.680 56.100 0.079 0.000 0.943 561 R CB -0.382 29.933 30.300 0.024 0.000 0.850 561 R HN 0.712 nan 8.270 nan 0.000 0.433 562 D N 0.019 120.396 120.400 -0.038 0.000 2.158 562 D HA -0.209 4.431 4.640 0.001 0.000 0.197 562 D C 1.713 177.783 176.300 -0.385 0.000 0.995 562 D CA 1.379 55.263 54.000 -0.193 0.000 0.846 562 D CB -0.111 40.586 40.800 -0.171 0.000 0.941 562 D HN 0.457 nan 8.370 nan 0.000 0.456 563 E N 0.425 120.460 120.200 -0.274 0.000 2.051 563 E HA -0.195 4.155 4.350 0.001 0.000 0.192 563 E C 1.641 178.062 176.600 -0.299 0.000 0.991 563 E CA 1.260 57.458 56.400 -0.336 0.000 0.799 563 E CB 0.069 29.705 29.700 -0.108 0.000 0.748 563 E HN 0.071 nan 8.360 nan 0.000 0.449 564 D N -0.543 119.731 120.400 -0.210 0.000 2.123 564 D HA -0.244 4.396 4.640 0.001 0.000 0.196 564 D C 1.972 178.217 176.300 -0.092 0.000 0.992 564 D CA 1.348 55.234 54.000 -0.190 0.000 0.833 564 D CB -0.144 40.644 40.800 -0.019 0.000 0.954 564 D HN 0.220 nan 8.370 nan 0.000 0.455 565 H N 0.317 119.269 119.070 -0.197 0.000 2.352 565 H HA -0.097 4.460 4.556 0.001 0.000 0.299 565 H C 2.226 177.396 175.328 -0.263 0.000 1.097 565 H CA 1.411 57.325 56.048 -0.223 0.000 1.311 565 H CB -0.506 29.101 29.762 -0.259 0.000 1.377 565 H HN 0.298 nan 8.280 nan 0.000 0.504 566 I N 0.204 120.682 120.570 -0.154 0.000 2.315 566 I HA -0.236 3.935 4.170 0.001 0.000 0.248 566 I C 2.859 178.916 176.117 -0.100 0.000 1.117 566 I CA 0.920 62.102 61.300 -0.197 0.000 1.404 566 I CB -0.409 37.384 38.000 -0.346 0.000 1.071 566 I HN 0.249 nan 8.210 nan 0.000 0.419 567 A N 1.115 123.858 122.820 -0.127 0.000 1.883 567 A HA -0.178 4.143 4.320 0.001 0.000 0.217 567 A C 2.280 179.869 177.584 0.009 0.000 1.186 567 A CA 1.412 53.400 52.037 -0.082 0.000 0.624 567 A CB -0.902 18.009 19.000 -0.148 0.000 0.822 567 A HN 0.390 nan 8.150 nan 0.000 0.444 568 L N -0.006 121.244 121.223 0.045 0.000 2.187 568 L HA -0.191 4.150 4.340 0.001 0.000 0.213 568 L C 2.297 179.372 176.870 0.341 0.000 1.100 568 L CA 0.918 55.859 54.840 0.168 0.000 0.765 568 L CB -0.634 41.562 42.059 0.229 0.000 0.904 568 L HN 0.438 nan 8.230 nan 0.000 0.437 569 I N -0.536 120.175 120.570 0.236 0.000 2.406 569 I HA -0.202 3.968 4.170 0.001 0.000 0.249 569 I C 2.418 178.641 176.117 0.177 0.000 1.122 569 I CA 1.388 62.840 61.300 0.254 0.000 1.431 569 I CB -0.536 37.506 38.000 0.070 0.000 1.087 569 I HN 0.223 nan 8.210 nan 0.000 0.424 570 I N 1.313 121.949 120.570 0.110 0.000 2.315 570 I HA -0.209 3.961 4.170 0.001 0.000 0.248 570 I C 2.527 178.697 176.117 0.088 0.000 1.117 570 I CA 1.162 62.517 61.300 0.092 0.000 1.404 570 I CB -0.336 37.708 38.000 0.072 0.000 1.071 570 I HN 0.210 nan 8.210 nan 0.000 0.419 571 E N 0.658 120.911 120.200 0.088 0.000 2.058 571 E HA -0.259 4.091 4.350 0.001 0.000 0.194 571 E C 2.157 178.797 176.600 0.068 0.000 0.997 571 E CA 1.333 57.785 56.400 0.086 0.000 0.801 571 E CB -0.124 29.627 29.700 0.084 0.000 0.746 571 E HN 0.349 nan 8.360 nan 0.000 0.450 572 L N -0.055 121.198 121.223 0.049 0.000 2.102 572 L HA -0.041 4.299 4.340 0.001 0.000 0.202 572 L C 1.809 178.684 176.870 0.008 0.000 1.076 572 L CA 1.286 56.107 54.840 -0.032 0.000 0.761 572 L CB 0.251 42.236 42.059 -0.122 0.000 0.921 572 L HN 0.042 nan 8.230 nan 0.000 0.444 573 L N -1.439 119.823 121.223 0.065 0.000 2.858 573 L HA 0.530 4.871 4.340 0.001 0.000 0.251 573 L C 0.804 177.713 176.870 0.065 0.000 1.149 573 L CA 0.051 54.925 54.840 0.056 0.000 0.955 573 L CB -0.139 41.968 42.059 0.080 0.000 1.289 573 L HN 0.284 nan 8.230 nan 0.000 0.542 574 G N 0.583 109.427 108.800 0.074 0.000 2.631 574 G HA2 -0.036 3.925 3.960 0.001 0.000 0.504 574 G HA3 -0.036 3.925 3.960 0.001 0.000 0.504 574 G C -0.145 174.798 174.900 0.073 0.000 1.306 574 G CA -0.498 44.643 45.100 0.068 0.000 0.897 574 G HN 0.271 nan 8.290 nan 0.000 0.520 575 K N -0.800 119.639 120.400 0.065 0.000 2.561 575 K HA 0.546 4.866 4.320 0.001 0.000 0.280 575 K C 1.031 177.668 176.600 0.062 0.000 0.975 575 K CA 0.626 56.955 56.287 0.069 0.000 1.024 575 K CB -0.174 32.359 32.500 0.055 0.000 0.883 575 K HN 2.116 nan 8.250 nan 0.000 0.496 576 V N 1.640 121.598 119.914 0.073 0.000 2.583 576 V HA 0.364 4.485 4.120 0.001 0.000 0.287 576 V C -2.220 173.859 176.094 -0.025 0.000 1.051 576 V CA -2.192 60.126 62.300 0.030 0.000 1.010 576 V CB 0.767 32.611 31.823 0.034 0.000 0.988 576 V HN 0.835 nan 8.190 nan 0.000 0.478 577 P HA 0.318 nan 4.420 nan 0.000 0.271 577 P C 1.053 178.303 177.300 -0.084 0.000 1.220 577 P CA 0.196 63.269 63.100 -0.045 0.000 0.768 577 P CB 0.664 32.345 31.700 -0.032 0.000 0.848 578 R N 3.822 124.277 120.500 -0.075 0.000 2.159 578 R HA -0.302 4.038 4.340 0.001 0.000 0.252 578 R C 2.290 178.531 176.300 -0.100 0.000 1.144 578 R CA 3.154 59.199 56.100 -0.092 0.000 0.961 578 R CB -2.354 27.910 30.300 -0.060 0.000 0.877 578 R HN 0.571 nan 8.270 nan 0.000 0.444 579 K N 0.012 120.368 120.400 -0.074 0.000 2.103 579 K HA 0.102 4.423 4.320 0.001 0.000 0.207 579 K C 2.288 178.838 176.600 -0.083 0.000 1.048 579 K CA 1.765 58.011 56.287 -0.068 0.000 0.930 579 K CB -0.692 31.779 32.500 -0.048 0.000 0.716 579 K HN 0.441 nan 8.250 nan 0.000 0.444 580 L N 0.343 121.508 121.223 -0.096 0.000 2.375 580 L HA 0.138 4.478 4.340 0.001 0.000 0.215 580 L C 2.152 178.930 176.870 -0.155 0.000 1.108 580 L CA 0.555 55.333 54.840 -0.104 0.000 0.830 580 L CB 0.069 42.077 42.059 -0.085 0.000 0.959 580 L HN 0.368 nan 8.230 nan 0.000 0.457 581 I N -0.358 120.073 120.570 -0.232 0.000 2.094 581 I HA -0.181 3.989 4.170 0.001 0.000 0.234 581 I C 2.290 178.278 176.117 -0.215 0.000 1.063 581 I CA 1.741 62.823 61.300 -0.364 0.000 1.328 581 I CB -1.582 36.108 38.000 -0.517 0.000 1.058 581 I HN 0.183 nan 8.210 nan 0.000 0.400 582 V N -0.179 119.639 119.914 -0.161 0.000 3.440 582 V HA 0.054 4.175 4.120 0.001 0.000 0.274 582 V C 2.109 178.146 176.094 -0.096 0.000 1.207 582 V CA 1.217 63.452 62.300 -0.110 0.000 1.183 582 V CB -1.647 30.125 31.823 -0.086 0.000 0.837 582 V HN 0.381 nan 8.190 nan 0.000 0.532 583 A N 0.313 123.072 122.820 -0.101 0.000 2.169 583 A HA 0.588 4.908 4.320 0.001 0.000 0.210 583 A C 1.452 178.979 177.584 -0.095 0.000 1.168 583 A CA 0.610 52.594 52.037 -0.089 0.000 0.813 583 A CB -0.237 18.715 19.000 -0.079 0.000 0.861 583 A HN 0.748 nan 8.150 nan 0.000 0.481 584 G N -1.206 107.539 108.800 -0.091 0.000 2.332 584 G HA2 0.452 4.413 3.960 0.001 0.000 0.310 584 G HA3 0.452 4.413 3.960 0.001 0.000 0.310 584 G C 0.864 175.662 174.900 -0.171 0.000 1.123 584 G CA 0.382 45.426 45.100 -0.093 0.000 0.873 584 G HN 0.454 nan 8.290 nan 0.000 0.460 585 K N 1.309 121.498 120.400 -0.353 0.000 2.044 585 K HA -0.174 4.146 4.320 0.001 0.000 0.210 585 K C 1.794 178.129 176.600 -0.441 0.000 1.049 585 K CA 2.159 58.134 56.287 -0.520 0.000 0.927 585 K CB -1.067 30.886 32.500 -0.913 0.000 0.713 585 K HN 0.750 nan 8.250 nan 0.000 0.443 586 Y N 0.907 121.163 120.300 -0.073 0.000 2.482 586 Y HA 0.183 4.733 4.550 0.001 0.000 0.270 586 Y C 2.572 178.254 175.900 -0.363 0.000 1.152 586 Y CA 0.164 58.125 58.100 -0.231 0.000 1.292 586 Y CB -0.270 38.035 38.460 -0.258 0.000 1.070 586 Y HN 0.145 nan 8.280 nan 0.000 0.528 587 S N 0.521 116.230 115.700 0.015 0.000 2.462 587 S HA -0.238 4.232 4.470 0.001 0.000 0.243 587 S C 1.987 176.699 174.600 0.186 0.000 1.003 587 S CA 1.353 59.686 58.200 0.222 0.000 0.970 587 S CB -0.157 63.114 63.200 0.118 0.000 0.762 587 S HN 0.515 nan 8.310 nan 0.000 0.510 588 K N 1.309 121.716 120.400 0.011 0.000 2.148 588 K HA -0.102 4.219 4.320 0.001 0.000 0.204 588 K C 1.776 178.374 176.600 -0.003 0.000 1.050 588 K CA 1.167 57.464 56.287 0.017 0.000 0.942 588 K CB -0.014 32.474 32.500 -0.020 0.000 0.724 588 K HN 0.401 nan 8.250 nan 0.000 0.446 589 E N -0.372 119.740 120.200 -0.147 0.000 2.046 589 E HA -0.126 4.224 4.350 0.001 0.000 0.190 589 E C 1.752 178.340 176.600 -0.021 0.000 0.982 589 E CA 1.273 57.574 56.400 -0.165 0.000 0.800 589 E CB -0.075 29.399 29.700 -0.376 0.000 0.756 589 E HN 0.247 nan 8.360 nan 0.000 0.449 590 F N -0.326 119.680 119.950 0.092 0.000 2.259 590 F HA 0.083 4.610 4.527 0.001 0.000 0.298 590 F C 0.900 176.493 175.800 -0.345 0.000 1.088 590 F CA 0.538 58.444 58.000 -0.157 0.000 1.358 590 F CB -0.387 38.392 39.000 -0.369 0.000 1.040 590 F HN -0.131 nan 8.300 nan 0.000 0.505 591 F N -0.902 119.161 119.950 0.189 0.000 2.611 591 F HA 0.525 5.052 4.527 0.001 0.000 0.374 591 F C 0.903 176.726 175.800 0.037 0.000 1.110 591 F CA -0.803 57.258 58.000 0.102 0.000 1.090 591 F CB 0.627 39.680 39.000 0.089 0.000 1.388 591 F HN -0.315 nan 8.300 nan 0.000 0.501 592 T N -2.840 111.858 114.554 0.240 0.000 2.644 592 T HA 0.378 4.728 4.350 0.001 0.000 0.253 592 T C 0.763 175.518 174.700 0.091 0.000 0.910 592 T CA -0.769 61.397 62.100 0.109 0.000 1.066 592 T CB 0.872 69.774 68.868 0.057 0.000 1.484 592 T HN 0.197 nan 8.240 nan 0.000 0.560 593 K N 0.573 121.003 120.400 0.051 0.000 1.991 593 K HA 0.207 4.527 4.320 0.001 0.000 0.207 593 K C 0.966 177.587 176.600 0.035 0.000 1.045 593 K CA 1.155 57.462 56.287 0.033 0.000 0.937 593 K CB -0.610 31.901 32.500 0.019 0.000 0.720 593 K HN 0.307 nan 8.250 nan 0.000 0.438 594 K N -0.044 120.381 120.400 0.041 0.000 2.202 594 K HA 0.112 4.432 4.320 0.001 0.000 0.238 594 K C 1.315 177.958 176.600 0.072 0.000 1.070 594 K CA 0.500 56.812 56.287 0.043 0.000 0.859 594 K CB -0.130 32.393 32.500 0.038 0.000 1.140 594 K HN 0.255 nan 8.250 nan 0.000 0.515 595 G N 0.416 109.257 108.800 0.067 0.000 3.234 595 G HA2 -0.016 3.945 3.960 0.001 0.000 0.221 595 G HA3 -0.016 3.945 3.960 0.001 0.000 0.221 595 G C -0.681 174.345 174.900 0.209 0.000 1.229 595 G CA 0.192 45.347 45.100 0.092 0.000 0.909 595 G HN 0.491 nan 8.290 nan 0.000 0.510 596 D N -0.591 119.943 120.400 0.223 0.000 2.374 596 D HA 0.476 5.116 4.640 0.001 0.000 0.239 596 D C 0.020 176.403 176.300 0.138 0.000 0.991 596 D CA -0.863 53.246 54.000 0.182 0.000 0.960 596 D CB 1.411 42.259 40.800 0.080 0.000 1.284 596 D HN -0.266 nan 8.370 nan 0.000 0.512 597 L N 1.428 122.631 121.223 -0.032 0.000 2.483 597 L HA 0.074 4.414 4.340 0.001 0.000 0.276 597 L C 1.677 178.484 176.870 -0.105 0.000 1.213 597 L CA 0.636 55.367 54.840 -0.182 0.000 0.843 597 L CB 0.058 42.008 42.059 -0.180 0.000 1.107 597 L HN 0.556 nan 8.230 nan 0.000 0.487 598 K N 1.449 121.773 120.400 -0.127 0.000 2.365 598 K HA 0.005 4.325 4.320 0.001 0.000 0.197 598 K C 0.709 177.007 176.600 -0.504 0.000 1.042 598 K CA 0.760 56.876 56.287 -0.286 0.000 0.987 598 K CB 0.345 32.640 32.500 -0.342 0.000 0.779 598 K HN 0.615 nan 8.250 nan 0.000 0.484 599 H N -1.635 117.435 119.070 -0.000 0.000 3.622 599 H HA 0.233 4.789 4.556 0.001 0.000 0.259 599 H C -0.084 175.257 175.328 0.023 0.000 1.145 599 H CA -0.118 55.958 56.048 0.047 0.000 1.178 599 H CB 1.210 31.045 29.762 0.122 0.000 1.542 599 H HN -0.036 nan 8.280 nan 0.000 0.586 600 I N 2.879 123.458 120.570 0.016 0.000 2.390 600 I HA 0.173 4.344 4.170 0.001 0.000 0.283 600 I C 0.084 176.175 176.117 -0.044 0.000 1.016 600 I CA -0.195 61.062 61.300 -0.072 0.000 1.151 600 I CB 1.591 39.437 38.000 -0.258 0.000 1.293 600 I HN -0.071 nan 8.210 nan 0.000 0.458 601 T N 2.729 117.279 114.554 -0.007 0.000 2.852 601 T HA 0.380 4.731 4.350 0.001 0.000 0.281 601 T C 0.697 175.397 174.700 0.001 0.000 0.993 601 T CA -0.441 61.659 62.100 -0.000 0.000 0.933 601 T CB 0.604 69.480 68.868 0.013 0.000 1.187 601 T HN 0.702 nan 8.240 nan 0.000 0.559 602 K N 0.672 121.077 120.400 0.008 0.000 4.444 602 K HA -0.136 4.184 4.320 0.001 0.000 0.281 602 K C 0.058 176.666 176.600 0.012 0.000 0.817 602 K CA 0.458 56.752 56.287 0.012 0.000 0.793 602 K CB -2.397 30.112 32.500 0.015 0.000 1.784 602 K HN 0.498 nan 8.250 nan 0.000 0.424 603 L N 0.925 122.156 121.223 0.013 0.000 2.416 603 L HA 0.194 4.534 4.340 0.001 0.000 0.272 603 L C 1.309 178.203 176.870 0.040 0.000 1.161 603 L CA 0.340 55.193 54.840 0.021 0.000 0.845 603 L CB 1.343 43.417 42.059 0.024 0.000 1.119 603 L HN 0.788 nan 8.230 nan 0.000 0.464 604 K N 4.755 125.191 120.400 0.059 0.000 2.300 604 K HA 0.418 4.738 4.320 0.001 0.000 0.264 604 K C -2.584 174.097 176.600 0.135 0.000 1.083 604 K CA -1.547 54.789 56.287 0.083 0.000 0.958 604 K CB 0.872 33.422 32.500 0.083 0.000 1.318 604 K HN 0.186 nan 8.250 nan 0.000 0.448 605 P HA 0.047 nan 4.420 nan 0.000 0.276 605 P C -1.594 175.854 177.300 0.248 0.000 1.243 605 P CA -0.117 63.071 63.100 0.147 0.000 0.768 605 P CB 0.231 31.991 31.700 0.101 0.000 0.856 606 W N 5.002 126.304 121.300 0.004 0.000 2.725 606 W HA 0.474 5.134 4.660 0.001 0.000 0.305 606 W C -0.391 176.124 176.519 -0.008 0.000 1.045 606 W CA -0.760 56.584 57.345 -0.002 0.000 1.202 606 W CB 0.611 30.062 29.460 -0.015 0.000 1.083 606 W HN 0.487 nan 8.180 nan 0.000 0.343 607 G N 3.098 112.010 108.800 0.187 0.000 2.683 607 G HA2 0.135 4.095 3.960 0.001 0.000 0.260 607 G HA3 0.135 4.095 3.960 0.001 0.000 0.260 607 G C 0.516 175.355 174.900 -0.102 0.000 1.238 607 G CA -0.230 44.888 45.100 0.029 0.000 0.934 607 G HN 0.655 nan 8.290 nan 0.000 0.534 608 L N -0.621 120.551 121.223 -0.084 0.000 2.023 608 L HA 0.023 4.363 4.340 0.001 0.000 0.205 608 L C 2.580 179.425 176.870 -0.041 0.000 1.073 608 L CA 1.238 55.996 54.840 -0.136 0.000 0.745 608 L CB -0.349 41.620 42.059 -0.149 0.000 0.900 608 L HN 0.628 nan 8.230 nan 0.000 0.435 609 F N 1.605 121.516 119.950 -0.065 0.000 2.065 609 F HA -0.316 4.212 4.527 0.001 0.000 0.298 609 F C 2.642 178.472 175.800 0.050 0.000 1.112 609 F CA 2.284 60.283 58.000 -0.001 0.000 1.212 609 F CB -0.449 38.570 39.000 0.031 0.000 0.975 609 F HN 0.274 nan 8.300 nan 0.000 0.476 610 E N 0.163 120.372 120.200 0.016 0.000 2.153 610 E HA -0.152 4.199 4.350 0.001 0.000 0.194 610 E C 2.321 179.016 176.600 0.159 0.000 0.988 610 E CA 1.645 58.062 56.400 0.028 0.000 0.811 610 E CB -1.325 28.566 29.700 0.318 0.000 0.746 610 E HN 0.427 nan 8.360 nan 0.000 0.466 611 V N 1.968 121.859 119.914 -0.037 0.000 2.295 611 V HA -0.236 3.884 4.120 0.001 0.000 0.246 611 V C 2.668 178.714 176.094 -0.080 0.000 1.049 611 V CA 1.481 63.631 62.300 -0.250 0.000 1.024 611 V CB -0.548 30.866 31.823 -0.681 0.000 0.648 611 V HN 0.183 nan 8.190 nan 0.000 0.447 612 L N 0.219 121.340 121.223 -0.171 0.000 2.042 612 L HA -0.194 4.146 4.340 0.001 0.000 0.210 612 L C 2.508 179.293 176.870 -0.142 0.000 1.076 612 L CA 2.023 56.676 54.840 -0.311 0.000 0.749 612 L CB -0.722 41.060 42.059 -0.463 0.000 0.893 612 L HN 0.468 nan 8.230 nan 0.000 0.432 613 V N -3.192 116.635 119.914 -0.145 0.000 2.331 613 V HA -0.121 3.999 4.120 0.001 0.000 0.242 613 V C 1.823 177.929 176.094 0.019 0.000 1.034 613 V CA 1.175 63.441 62.300 -0.056 0.000 1.027 613 V CB -0.813 30.892 31.823 -0.198 0.000 0.667 613 V HN 0.364 nan 8.190 nan 0.000 0.457 614 E N 0.452 120.683 120.200 0.053 0.000 2.516 614 E HA -0.062 4.289 4.350 0.001 0.000 0.199 614 E C 1.844 178.519 176.600 0.125 0.000 1.069 614 E CA 1.037 57.499 56.400 0.104 0.000 0.876 614 E CB 0.074 29.861 29.700 0.144 0.000 0.843 614 E HN 0.787 nan 8.360 nan 0.000 0.530 615 K N -0.792 119.647 120.400 0.064 0.000 2.485 615 K HA 0.048 4.368 4.320 0.001 0.000 0.200 615 K C 0.802 177.211 176.600 -0.317 0.000 1.344 615 K CA 0.042 56.245 56.287 -0.139 0.000 0.948 615 K CB 0.309 32.650 32.500 -0.266 0.000 1.454 615 K HN 0.006 nan 8.250 nan 0.000 0.502 616 Y N 1.325 121.635 120.300 0.016 0.000 2.462 616 Y HA 0.287 4.837 4.550 0.001 0.000 0.261 616 Y C -0.167 175.884 175.900 0.251 0.000 1.146 616 Y CA 0.241 58.399 58.100 0.097 0.000 1.283 616 Y CB 0.736 39.197 38.460 0.003 0.000 1.090 616 Y HN 0.213 nan 8.280 nan 0.000 0.526 617 E N -0.897 119.463 120.200 0.267 0.000 2.513 617 E HA -0.228 4.123 4.350 0.001 0.000 0.257 617 E C -0.934 175.860 176.600 0.323 0.000 1.098 617 E CA -0.210 56.322 56.400 0.220 0.000 0.752 617 E CB -0.954 28.827 29.700 0.135 0.000 1.324 617 E HN 0.368 nan 8.360 nan 0.000 0.403 618 W N 1.016 122.342 121.300 0.043 0.000 2.148 618 W HA 0.124 4.784 4.660 0.001 0.000 0.347 618 W C 1.105 177.637 176.519 0.021 0.000 1.288 618 W CA 0.182 57.544 57.345 0.029 0.000 1.252 618 W CB 0.268 29.750 29.460 0.036 0.000 1.156 618 W HN 0.197 nan 8.180 nan 0.000 0.580 619 S N 2.954 118.765 115.700 0.186 0.000 2.537 619 S HA -0.082 4.389 4.470 0.001 0.000 0.286 619 S C 1.170 175.884 174.600 0.190 0.000 1.299 619 S CA -0.385 57.894 58.200 0.132 0.000 1.067 619 S CB 1.099 64.336 63.200 0.062 0.000 0.864 619 S HN 0.556 nan 8.310 nan 0.000 0.494 620 Q N 2.113 122.011 119.800 0.163 0.000 2.165 620 Q HA -0.272 4.069 4.340 0.001 0.000 0.215 620 Q C 1.706 177.893 176.000 0.312 0.000 1.010 620 Q CA 2.703 58.639 55.803 0.221 0.000 0.896 620 Q CB -0.439 28.412 28.738 0.188 0.000 0.956 620 Q HN 0.947 nan 8.270 nan 0.000 0.413 621 E N 0.070 120.408 120.200 0.231 0.000 2.008 621 E HA -0.151 4.200 4.350 0.001 0.000 0.191 621 E C 1.776 178.542 176.600 0.277 0.000 0.986 621 E CA 1.417 57.949 56.400 0.221 0.000 0.807 621 E CB -0.199 29.587 29.700 0.144 0.000 0.766 621 E HN 0.538 nan 8.360 nan 0.000 0.450 622 E N 0.433 120.791 120.200 0.263 0.000 2.478 622 E HA -0.037 4.313 4.350 0.001 0.000 0.198 622 E C 1.229 178.150 176.600 0.535 0.000 1.046 622 E CA 0.745 57.351 56.400 0.343 0.000 0.870 622 E CB 0.094 29.919 29.700 0.207 0.000 0.818 622 E HN 0.172 nan 8.360 nan 0.000 0.527 623 A N 0.708 123.847 122.820 0.532 0.000 2.238 623 A HA 0.383 4.703 4.320 0.001 0.000 0.208 623 A C 1.908 179.848 177.584 0.594 0.000 1.177 623 A CA 0.723 53.085 52.037 0.541 0.000 0.804 623 A CB -0.081 19.114 19.000 0.325 0.000 0.823 623 A HN 0.387 nan 8.150 nan 0.000 0.482 624 A N -1.750 121.383 122.820 0.522 0.000 2.390 624 A HA 0.486 4.807 4.320 0.001 0.000 0.225 624 A C 1.899 179.628 177.584 0.241 0.000 1.232 624 A CA 0.980 53.226 52.037 0.348 0.000 0.964 624 A CB -0.364 18.724 19.000 0.147 0.000 1.064 624 A HN 0.501 nan 8.150 nan 0.000 0.525 625 G N -0.728 108.264 108.800 0.320 0.000 2.425 625 G HA2 -0.108 3.853 3.960 0.001 0.000 0.213 625 G HA3 -0.108 3.853 3.960 0.001 0.000 0.213 625 G C 1.411 176.355 174.900 0.073 0.000 1.201 625 G CA 1.048 46.343 45.100 0.325 0.000 0.799 625 G HN 0.413 nan 8.290 nan 0.000 0.534 626 F N 1.755 121.639 119.950 -0.110 0.000 2.120 626 F HA -0.175 4.353 4.527 0.001 0.000 0.300 626 F C 2.961 178.623 175.800 -0.231 0.000 1.095 626 F CA 1.692 59.432 58.000 -0.433 0.000 1.249 626 F CB 0.131 39.155 39.000 0.041 0.000 0.995 626 F HN 0.135 nan 8.300 nan 0.000 0.480 627 T N -1.314 113.223 114.554 -0.028 0.000 2.777 627 T HA -0.221 4.130 4.350 0.001 0.000 0.266 627 T C 0.883 175.527 174.700 -0.095 0.000 1.040 627 T CA 1.326 63.363 62.100 -0.105 0.000 1.141 627 T CB -0.377 68.532 68.868 0.068 0.000 0.868 627 T HN 0.108 nan 8.240 nan 0.000 0.444 628 D N 0.072 120.477 120.400 0.009 0.000 2.994 628 D HA 0.186 4.827 4.640 0.001 0.000 0.240 628 D C 0.025 176.434 176.300 0.181 0.000 1.195 628 D CA -0.374 53.670 54.000 0.073 0.000 0.957 628 D CB -0.513 40.354 40.800 0.112 0.000 1.105 628 D HN 0.313 nan 8.370 nan 0.000 0.477 629 F N -0.669 119.129 119.950 -0.255 0.000 2.065 629 F HA 0.159 4.686 4.527 0.001 0.000 0.343 629 F C 0.686 176.242 175.800 -0.407 0.000 0.923 629 F CA -0.081 57.637 58.000 -0.470 0.000 1.107 629 F CB -0.252 38.213 39.000 -0.892 0.000 1.331 629 F HN -0.043 nan 8.300 nan 0.000 0.578 630 L N 1.148 121.962 121.223 -0.681 0.000 2.056 630 L HA -0.154 4.187 4.340 0.001 0.000 0.207 630 L C 2.341 178.940 176.870 -0.452 0.000 1.078 630 L CA 0.897 55.315 54.840 -0.704 0.000 0.749 630 L CB -0.675 40.940 42.059 -0.739 0.000 0.901 630 L HN 0.271 nan 8.230 nan 0.000 0.433 631 L N 0.158 121.196 121.223 -0.309 0.000 2.127 631 L HA -0.152 4.188 4.340 0.001 0.000 0.211 631 L C 0.020 176.808 176.870 -0.136 0.000 1.089 631 L CA 2.116 56.841 54.840 -0.193 0.000 0.757 631 L CB -2.057 39.932 42.059 -0.117 0.000 0.899 631 L HN 0.246 nan 8.230 nan 0.000 0.434 632 P HA -0.102 nan 4.420 nan 0.000 0.220 632 P C 1.896 179.138 177.300 -0.098 0.000 1.152 632 P CA 1.109 64.163 63.100 -0.076 0.000 0.812 632 P CB 0.043 31.722 31.700 -0.035 0.000 0.792 633 M N -1.678 117.797 119.600 -0.207 0.000 2.562 633 M HA 0.020 4.500 4.480 0.001 0.000 0.257 633 M C 0.511 176.714 176.300 -0.163 0.000 1.099 633 M CA 0.860 56.044 55.300 -0.195 0.000 1.099 633 M CB -0.137 32.254 32.600 -0.349 0.000 1.427 633 M HN -0.099 nan 8.290 nan 0.000 0.489 634 L N 0.242 121.333 121.223 -0.221 0.000 2.872 634 L HA 0.254 4.594 4.340 0.001 0.000 0.245 634 L C 0.501 177.415 176.870 0.073 0.000 1.211 634 L CA 0.236 54.911 54.840 -0.274 0.000 1.013 634 L CB -0.763 41.007 42.059 -0.481 0.000 1.326 634 L HN 0.041 nan 8.230 nan 0.000 0.525 635 E N 0.914 121.174 120.200 0.100 0.000 2.415 635 E HA 0.002 4.353 4.350 0.001 0.000 0.260 635 E C 1.274 177.987 176.600 0.189 0.000 1.016 635 E CA 0.123 56.590 56.400 0.113 0.000 0.924 635 E CB 0.929 30.667 29.700 0.064 0.000 0.961 635 E HN 0.227 nan 8.360 nan 0.000 0.459 636 L N 3.946 125.265 121.223 0.159 0.000 1.956 636 L HA -0.192 4.149 4.340 0.001 0.000 0.216 636 L C 1.263 178.159 176.870 0.043 0.000 1.073 636 L CA 0.977 55.889 54.840 0.119 0.000 0.762 636 L CB -0.347 41.757 42.059 0.076 0.000 0.889 636 L HN 0.517 nan 8.230 nan 0.000 0.433 637 I N 2.333 122.920 120.570 0.028 0.000 2.574 637 I HA -0.013 4.157 4.170 0.001 0.000 0.291 637 I C -1.060 175.068 176.117 0.018 0.000 1.131 637 I CA -1.216 60.087 61.300 0.006 0.000 1.352 637 I CB 0.054 38.054 38.000 0.001 0.000 1.431 637 I HN 0.059 nan 8.210 nan 0.000 0.543 638 P HA -0.155 nan 4.420 nan 0.000 0.221 638 P C 0.830 178.143 177.300 0.021 0.000 1.145 638 P CA 1.193 64.307 63.100 0.023 0.000 0.795 638 P CB 0.311 32.011 31.700 0.001 0.000 0.775 639 E N 0.427 120.633 120.200 0.010 0.000 2.478 639 E HA -0.084 4.266 4.350 0.001 0.000 0.198 639 E C 1.408 178.017 176.600 0.014 0.000 1.046 639 E CA 0.807 57.211 56.400 0.007 0.000 0.870 639 E CB -0.118 29.581 29.700 -0.002 0.000 0.818 639 E HN 0.536 nan 8.360 nan 0.000 0.527 640 K N 0.235 120.648 120.400 0.021 0.000 2.365 640 K HA 0.136 4.457 4.320 0.001 0.000 0.195 640 K C 1.088 177.707 176.600 0.032 0.000 1.079 640 K CA -0.429 55.873 56.287 0.024 0.000 0.979 640 K CB 0.441 32.955 32.500 0.022 0.000 0.929 640 K HN -0.155 nan 8.250 nan 0.000 0.523 641 R N 2.440 122.964 120.500 0.041 0.000 2.474 641 R HA -0.050 4.290 4.340 0.001 0.000 0.290 641 R C -0.398 175.927 176.300 0.042 0.000 0.918 641 R CA 0.183 56.313 56.100 0.050 0.000 1.130 641 R CB 0.091 30.440 30.300 0.081 0.000 0.881 641 R HN 0.252 nan 8.270 nan 0.000 0.416 642 A N 4.264 127.102 122.820 0.030 0.000 2.610 642 A HA -0.097 4.223 4.320 0.001 0.000 0.250 642 A C 0.608 178.226 177.584 0.056 0.000 0.978 642 A CA 1.075 53.134 52.037 0.036 0.000 0.827 642 A CB -0.261 18.737 19.000 -0.004 0.000 0.867 642 A HN 0.841 nan 8.150 nan 0.000 0.495 643 T N 0.043 114.643 114.554 0.076 0.000 2.847 643 T HA 0.578 4.928 4.350 0.001 0.000 0.279 643 T C 1.509 176.287 174.700 0.131 0.000 0.984 643 T CA -0.062 62.101 62.100 0.105 0.000 0.988 643 T CB 1.270 70.200 68.868 0.103 0.000 1.040 643 T HN 1.577 nan 8.240 nan 0.000 0.528 644 A N 1.168 124.099 122.820 0.184 0.000 1.927 644 A HA -0.026 4.294 4.320 0.001 0.000 0.220 644 A C 2.630 180.302 177.584 0.146 0.000 1.185 644 A CA 2.453 54.591 52.037 0.167 0.000 0.639 644 A CB -1.637 17.468 19.000 0.175 0.000 0.820 644 A HN 1.307 nan 8.150 nan 0.000 0.451 645 A N -0.614 122.290 122.820 0.139 0.000 1.930 645 A HA -0.125 4.195 4.320 0.001 0.000 0.217 645 A C 1.859 179.521 177.584 0.130 0.000 1.175 645 A CA 1.456 53.568 52.037 0.125 0.000 0.627 645 A CB -0.481 18.585 19.000 0.109 0.000 0.815 645 A HN 0.646 nan 8.150 nan 0.000 0.443 646 E N -0.804 119.473 120.200 0.128 0.000 2.409 646 E HA -0.125 4.226 4.350 0.001 0.000 0.198 646 E C 1.442 178.156 176.600 0.189 0.000 1.024 646 E CA 1.055 57.535 56.400 0.133 0.000 0.861 646 E CB -0.273 29.492 29.700 0.108 0.000 0.788 646 E HN 0.905 nan 8.360 nan 0.000 0.521 647 C N -2.172 117.257 119.300 0.214 0.000 3.491 647 C HA 0.381 4.841 4.460 0.001 0.000 0.298 647 C C 2.019 177.210 174.990 0.336 0.000 1.424 647 C CA -0.639 58.580 59.018 0.335 0.000 1.772 647 C CB -0.872 27.057 27.740 0.314 0.000 2.447 647 C HN 0.212 nan 8.230 nan 0.000 0.670 648 L N 1.032 122.394 121.223 0.232 0.000 2.131 648 L HA -0.031 4.309 4.340 0.001 0.000 0.210 648 L C 2.961 179.940 176.870 0.182 0.000 1.092 648 L CA 1.505 56.460 54.840 0.193 0.000 0.759 648 L CB -0.265 41.881 42.059 0.143 0.000 0.903 648 L HN 0.364 nan 8.230 nan 0.000 0.435 649 R N -2.065 118.546 120.500 0.184 0.000 2.246 649 R HA -0.001 4.340 4.340 0.001 0.000 0.199 649 R C 0.647 177.056 176.300 0.182 0.000 0.984 649 R CA -0.190 55.999 56.100 0.150 0.000 1.015 649 R CB -0.099 30.267 30.300 0.112 0.000 0.930 649 R HN 0.241 nan 8.270 nan 0.000 0.475 650 H N 3.587 122.755 119.070 0.164 0.000 3.070 650 H HA -0.001 4.556 4.556 0.001 0.000 0.313 650 H C -1.526 173.882 175.328 0.132 0.000 0.997 650 H CA -1.279 54.878 56.048 0.182 0.000 1.438 650 H CB 1.308 31.260 29.762 0.317 0.000 1.455 650 H HN -0.020 nan 8.280 nan 0.000 0.575 651 P HA -0.154 nan 4.420 nan 0.000 0.222 651 P C 1.670 179.093 177.300 0.205 0.000 1.147 651 P CA 0.753 63.922 63.100 0.115 0.000 0.790 651 P CB -0.185 31.521 31.700 0.010 0.000 0.780 652 W N 1.180 122.608 121.300 0.214 0.000 2.331 652 W HA -0.190 4.471 4.660 0.001 0.000 0.291 652 W C 2.103 178.543 176.519 -0.132 0.000 1.214 652 W CA 1.341 58.684 57.345 -0.002 0.000 1.228 652 W CB -0.843 28.497 29.460 -0.199 0.000 1.135 652 W HN -0.197 nan 8.180 nan 0.000 0.537 653 L N 0.787 122.005 121.223 -0.007 0.000 2.017 653 L HA -0.214 4.127 4.340 0.001 0.000 0.208 653 L C 0.995 177.728 176.870 -0.228 0.000 1.073 653 L CA 1.894 56.656 54.840 -0.130 0.000 0.745 653 L CB -0.897 41.190 42.059 0.046 0.000 0.894 653 L HN 0.154 nan 8.230 nan 0.000 0.432 654 N N -0.581 118.030 118.700 -0.149 0.000 2.757 654 N HA 0.166 4.906 4.740 0.001 0.000 0.296 654 N C -0.889 174.533 175.510 -0.147 0.000 1.874 654 N CA -0.119 52.840 53.050 -0.153 0.000 0.885 654 N CB 0.868 39.303 38.487 -0.086 0.000 1.242 654 N HN 0.158 nan 8.380 nan 0.000 0.488 655 S N 0.000 115.573 115.700 -0.212 0.000 2.498 655 S HA 0.000 4.470 4.470 0.001 0.000 0.327 655 S CA 0.000 58.098 58.200 -0.170 0.000 1.107 655 S CB 0.000 63.143 63.200 -0.095 0.000 0.593 655 S HN 0.000 nan 8.310 nan 0.000 0.517