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 1rm4_1_B DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRHG RKDSPLDVVV INDTGXGVKQ ASHLLKYDSI DATA SEQUENCE LGTFDADVKT GDSAISVDGK VIKVVSDRNP VNLPWGDMGI DLVIEGTGVF DATA SEQUENCE VDRDGAGKHL QAGAKKVLIT APKGDIPTYV VGVNEEGYTH ADTIISNASC DATA SEQUENCE TTNCLAPFVK VLDQKFGIIK GTMTTTHSYT GDQRLLDASX HRDLRRARAA DATA SEQUENCE CLNIVPTSTG AAKAVALVLP NLKGKLNGIA LRVPTPNVSV VDLVVQVSKK DATA SEQUENCE TFAEEVNAAF RESADNELKG ILSVCDEPLV SIDFRCTDVS STIDSSLTMV DATA SEQUENCE MGDDMVKVIA WYDNEWGYSQ RVVDLADIVA NKWQ 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.489 176.600 -0.186 0.000 0.988 0 K CA 0.000 56.212 56.287 -0.126 0.000 0.838 0 K CB 0.000 32.449 32.500 -0.085 0.000 1.064 1 L N 4.066 125.156 121.223 -0.222 0.000 2.534 1 L HA 0.130 4.470 4.340 -0.000 0.000 0.271 1 L C -0.457 176.291 176.870 -0.203 0.000 1.178 1 L CA 0.953 55.614 54.840 -0.298 0.000 0.907 1 L CB 0.157 42.056 42.059 -0.267 0.000 1.164 1 L HN 0.416 nan 8.230 nan 0.000 0.482 2 K N 4.490 124.759 120.400 -0.218 0.000 2.285 2 K HA 0.377 4.697 4.320 -0.000 0.000 0.286 2 K C -0.924 175.582 176.600 -0.156 0.000 1.072 2 K CA -0.472 55.726 56.287 -0.149 0.000 0.913 2 K CB 0.962 33.386 32.500 -0.128 0.000 1.067 2 K HN 0.403 nan 8.250 nan 0.000 0.479 3 V N 2.098 121.942 119.914 -0.116 0.000 2.630 3 V HA 0.601 4.721 4.120 -0.000 0.000 0.305 3 V C -0.224 175.768 176.094 -0.169 0.000 1.046 3 V CA -0.908 61.317 62.300 -0.125 0.000 0.934 3 V CB 1.665 33.481 31.823 -0.012 0.000 1.003 3 V HN 0.845 nan 8.190 nan 0.000 0.451 4 A N 4.793 127.432 122.820 -0.302 0.000 2.371 4 A HA 0.854 5.174 4.320 -0.000 0.000 0.311 4 A C -0.858 176.545 177.584 -0.302 0.000 1.068 4 A CA -0.548 51.245 52.037 -0.406 0.000 0.744 4 A CB 0.937 19.347 19.000 -0.983 0.000 1.239 4 A HN 0.751 nan 8.150 nan 0.000 0.435 5 I N 2.425 122.920 120.570 -0.125 0.000 2.307 5 I HA 0.187 4.357 4.170 -0.000 0.000 0.289 5 I C -0.193 175.964 176.117 0.066 0.000 1.021 5 I CA -0.462 60.820 61.300 -0.031 0.000 1.224 5 I CB 1.275 39.363 38.000 0.147 0.000 1.376 5 I HN 0.661 nan 8.210 nan 0.000 0.470 6 N N 5.056 123.787 118.700 0.052 0.000 2.439 6 N HA 0.531 5.271 4.740 -0.000 0.000 0.249 6 N C -0.122 175.518 175.510 0.217 0.000 1.003 6 N CA 0.228 53.407 53.050 0.213 0.000 0.942 6 N CB 1.014 39.662 38.487 0.268 0.000 1.115 6 N HN 0.828 nan 8.380 nan 0.000 0.505 7 G N 3.017 111.968 108.800 0.252 0.000 2.860 7 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.547 7 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.547 7 G C -0.699 174.371 174.900 0.283 0.000 1.103 7 G CA -0.826 44.417 45.100 0.239 0.000 1.126 7 G HN 0.494 nan 8.290 nan 0.000 0.490 8 F N 3.539 123.550 119.950 0.101 0.000 2.669 8 F HA 0.517 5.044 4.527 -0.000 0.000 0.353 8 F C 1.168 177.020 175.800 0.087 0.000 1.192 8 F CA -0.061 57.995 58.000 0.093 0.000 1.317 8 F CB -0.125 38.931 39.000 0.095 0.000 1.652 8 F HN 0.590 nan 8.300 nan 0.000 0.608 9 G N 1.435 110.254 108.800 0.031 0.000 2.736 9 G HA2 0.179 4.139 3.960 -0.000 0.000 0.229 9 G HA3 0.179 4.139 3.960 -0.000 0.000 0.229 9 G C 1.027 175.871 174.900 -0.094 0.000 1.380 9 G CA -0.433 44.656 45.100 -0.018 0.000 1.040 9 G HN 0.129 nan 8.290 nan 0.000 0.568 10 R N -0.679 119.805 120.500 -0.028 0.000 2.112 10 R HA -0.096 4.244 4.340 -0.000 0.000 0.242 10 R C 2.404 178.702 176.300 -0.003 0.000 1.137 10 R CA 1.031 57.122 56.100 -0.015 0.000 0.944 10 R CB -1.013 29.306 30.300 0.032 0.000 0.857 10 R HN 0.421 nan 8.270 nan 0.000 0.435 11 I N -0.142 120.451 120.570 0.038 0.000 2.252 11 I HA -0.099 4.071 4.170 -0.000 0.000 0.245 11 I C 2.397 178.559 176.117 0.075 0.000 1.102 11 I CA 1.449 62.803 61.300 0.089 0.000 1.385 11 I CB -1.782 36.295 38.000 0.129 0.000 1.064 11 I HN 0.227 nan 8.210 nan 0.000 0.414 12 G N 0.724 109.542 108.800 0.029 0.000 2.446 12 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 12 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 12 G C 1.973 176.847 174.900 -0.044 0.000 1.168 12 G CA 0.496 45.638 45.100 0.070 0.000 0.771 12 G HN 0.299 nan 8.290 nan 0.000 0.551 13 R N -0.090 120.170 120.500 -0.400 0.000 2.073 13 R HA 0.044 4.384 4.340 -0.000 0.000 0.229 13 R C 2.489 178.678 176.300 -0.186 0.000 1.120 13 R CA 0.851 56.629 56.100 -0.536 0.000 0.967 13 R CB -0.284 29.635 30.300 -0.634 0.000 0.862 13 R HN 0.296 nan 8.270 nan 0.000 0.436 14 N N 0.263 118.919 118.700 -0.074 0.000 2.104 14 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 14 N C 1.645 177.095 175.510 -0.100 0.000 1.024 14 N CA 1.285 54.331 53.050 -0.008 0.000 0.853 14 N CB -0.154 38.374 38.487 0.069 0.000 1.008 14 N HN 0.094 nan 8.380 nan 0.000 0.424 15 F N 2.294 122.157 119.950 -0.145 0.000 2.095 15 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 15 F C 2.259 177.997 175.800 -0.103 0.000 1.104 15 F CA 0.944 58.858 58.000 -0.144 0.000 1.232 15 F CB -0.496 38.462 39.000 -0.070 0.000 0.987 15 F HN -0.038 nan 8.300 nan 0.000 0.475 16 L N 1.427 122.609 121.223 -0.067 0.000 2.017 16 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 16 L C 0.965 177.732 176.870 -0.173 0.000 1.073 16 L CA 1.662 56.445 54.840 -0.095 0.000 0.745 16 L CB -1.068 41.105 42.059 0.189 0.000 0.894 16 L HN 0.145 nan 8.230 nan 0.000 0.432 17 R N 0.036 120.411 120.500 -0.209 0.000 3.152 17 R HA -0.019 4.321 4.340 -0.000 0.000 0.209 17 R C 0.474 176.750 176.300 -0.040 0.000 1.649 17 R CA 0.598 56.591 56.100 -0.178 0.000 1.185 17 R CB -0.556 29.580 30.300 -0.274 0.000 1.258 17 R HN 0.444 nan 8.270 nan 0.000 0.656 18 H N -0.325 118.683 119.070 -0.102 0.000 4.668 18 H HA -0.191 4.365 4.556 -0.000 0.000 0.095 18 H C 1.396 176.758 175.328 0.056 0.000 0.599 18 H CA 1.700 57.770 56.048 0.037 0.000 1.148 18 H CB -1.222 28.665 29.762 0.209 0.000 0.502 18 H HN 0.587 nan 8.280 nan 0.000 0.702 19 G N 1.129 109.957 108.800 0.046 0.000 2.712 19 G HA2 0.028 3.988 3.960 -0.000 0.000 0.212 19 G HA3 0.028 3.988 3.960 -0.000 0.000 0.212 19 G C 0.619 175.500 174.900 -0.033 0.000 1.142 19 G CA 0.148 45.262 45.100 0.023 0.000 0.789 19 G HN 0.202 nan 8.290 nan 0.000 0.535 20 R N 0.644 121.104 120.500 -0.066 0.000 2.594 20 R HA 0.253 4.593 4.340 -0.000 0.000 0.272 20 R C 0.022 176.279 176.300 -0.072 0.000 1.074 20 R CA -0.266 55.794 56.100 -0.067 0.000 1.105 20 R CB 0.717 30.965 30.300 -0.088 0.000 1.008 20 R HN 0.179 nan 8.270 nan 0.000 0.472 21 K N 2.279 122.648 120.400 -0.052 0.000 2.211 21 K HA 0.027 4.347 4.320 -0.000 0.000 0.275 21 K C -0.836 175.737 176.600 -0.045 0.000 1.024 21 K CA -0.214 56.043 56.287 -0.050 0.000 0.887 21 K CB 0.621 33.100 32.500 -0.035 0.000 1.084 21 K HN 0.474 nan 8.250 nan 0.000 0.463 22 D N 2.027 122.399 120.400 -0.047 0.000 2.812 22 D HA -0.164 4.476 4.640 -0.000 0.000 0.237 22 D C -0.810 175.465 176.300 -0.041 0.000 1.162 22 D CA 0.826 54.802 54.000 -0.040 0.000 0.740 22 D CB -0.727 40.055 40.800 -0.030 0.000 1.000 22 D HN 0.488 nan 8.370 nan 0.000 0.416 23 S N 0.990 116.660 115.700 -0.050 0.000 2.565 23 S HA 0.365 4.835 4.470 -0.000 0.000 0.276 23 S C -0.950 173.622 174.600 -0.046 0.000 1.326 23 S CA -1.044 57.124 58.200 -0.053 0.000 1.045 23 S CB 1.489 64.648 63.200 -0.068 0.000 0.918 23 S HN 0.081 nan 8.310 nan 0.000 0.505 24 P HA 0.180 nan 4.420 nan 0.000 0.249 24 P C -0.258 177.008 177.300 -0.057 0.000 1.229 24 P CA 0.234 63.308 63.100 -0.044 0.000 0.788 24 P CB 0.083 31.765 31.700 -0.031 0.000 1.072 25 L N 0.065 121.258 121.223 -0.051 0.000 2.352 25 L HA 0.566 4.906 4.340 -0.000 0.000 0.269 25 L C -0.079 176.764 176.870 -0.044 0.000 1.034 25 L CA -0.627 54.185 54.840 -0.047 0.000 0.806 25 L CB 1.064 43.114 42.059 -0.015 0.000 1.244 25 L HN -0.235 nan 8.230 nan 0.000 0.447 26 D N 0.613 120.989 120.400 -0.040 0.000 2.375 26 D HA 0.245 4.885 4.640 -0.000 0.000 0.241 26 D C -1.103 175.187 176.300 -0.016 0.000 1.361 26 D CA -0.339 53.644 54.000 -0.030 0.000 0.995 26 D CB 1.571 42.345 40.800 -0.043 0.000 1.312 26 D HN 0.087 nan 8.370 nan 0.000 0.576 27 V N 4.416 124.338 119.914 0.013 0.000 2.421 27 V HA 0.083 4.203 4.120 -0.000 0.000 0.271 27 V C 1.738 177.838 176.094 0.011 0.000 1.031 27 V CA 0.160 62.480 62.300 0.033 0.000 1.032 27 V CB 0.605 32.477 31.823 0.082 0.000 1.009 27 V HN 0.602 nan 8.190 nan 0.000 0.477 28 V N 3.292 123.199 119.914 -0.012 0.000 3.263 28 V HA 0.399 4.519 4.120 -0.000 0.000 0.248 28 V C 0.532 176.629 176.094 0.005 0.000 1.145 28 V CA 0.412 62.709 62.300 -0.006 0.000 1.107 28 V CB 0.841 32.656 31.823 -0.013 0.000 0.797 28 V HN 0.508 nan 8.190 nan 0.000 0.467 29 V N 0.132 120.043 119.914 -0.004 0.000 3.087 29 V HA 0.668 4.788 4.120 -0.000 0.000 0.306 29 V C -1.649 174.453 176.094 0.012 0.000 1.187 29 V CA -0.782 61.538 62.300 0.032 0.000 0.999 29 V CB 2.546 34.450 31.823 0.135 0.000 1.049 29 V HN 0.329 nan 8.190 nan 0.000 0.431 30 I N 3.620 124.200 120.570 0.018 0.000 2.647 30 I HA 0.483 4.653 4.170 -0.000 0.000 0.295 30 I C -1.075 175.086 176.117 0.073 0.000 1.078 30 I CA -0.741 60.542 61.300 -0.028 0.000 1.048 30 I CB 2.338 40.146 38.000 -0.320 0.000 1.239 30 I HN 0.650 nan 8.210 nan 0.000 0.421 31 N N 3.770 122.562 118.700 0.153 0.000 2.706 31 N HA 0.164 4.904 4.740 -0.000 0.000 0.240 31 N C -1.390 174.211 175.510 0.152 0.000 1.039 31 N CA -0.291 52.870 53.050 0.185 0.000 0.888 31 N CB 0.624 39.294 38.487 0.306 0.000 1.128 31 N HN 0.429 nan 8.380 nan 0.000 0.512 32 D N 2.017 122.473 120.400 0.094 0.000 2.454 32 D HA 0.084 4.724 4.640 -0.000 0.000 0.225 32 D C 0.589 176.954 176.300 0.108 0.000 1.081 32 D CA -0.236 53.842 54.000 0.130 0.000 0.864 32 D CB 0.889 41.750 40.800 0.102 0.000 1.040 32 D HN 0.569 nan 8.370 nan 0.000 0.517 33 T N 0.575 115.199 114.554 0.117 0.000 3.320 33 T HA 0.206 4.556 4.350 -0.000 0.000 0.258 33 T C 0.899 175.648 174.700 0.080 0.000 1.176 33 T CA -0.280 61.873 62.100 0.088 0.000 1.037 33 T CB 0.008 68.929 68.868 0.088 0.000 0.958 33 T HN 0.275 nan 8.240 nan 0.000 0.545 37 V N 1.571 121.511 119.914 0.044 0.000 2.343 37 V HA -0.105 4.015 4.120 -0.000 0.000 0.247 37 V C 2.789 178.924 176.094 0.068 0.000 1.051 37 V CA 2.897 65.219 62.300 0.038 0.000 1.036 37 V CB -0.349 31.489 31.823 0.026 0.000 0.654 37 V HN 0.801 nan 8.190 nan 0.000 0.451 38 K N 0.079 120.522 120.400 0.071 0.000 2.097 38 K HA -0.266 4.054 4.320 -0.000 0.000 0.205 38 K C 2.069 178.751 176.600 0.137 0.000 1.050 38 K CA 2.175 58.517 56.287 0.091 0.000 0.938 38 K CB -0.808 31.728 32.500 0.060 0.000 0.718 38 K HN 0.646 nan 8.250 nan 0.000 0.442 39 Q N 0.637 120.514 119.800 0.129 0.000 2.172 39 Q HA -0.001 4.339 4.340 -0.000 0.000 0.200 39 Q C 2.085 178.232 176.000 0.245 0.000 0.964 39 Q CA 1.218 57.125 55.803 0.174 0.000 0.855 39 Q CB -0.068 28.753 28.738 0.138 0.000 0.918 39 Q HN 0.440 nan 8.270 nan 0.000 0.444 40 A N 0.540 123.493 122.820 0.222 0.000 1.873 40 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 40 A C 2.225 180.001 177.584 0.319 0.000 1.186 40 A CA 1.873 54.092 52.037 0.302 0.000 0.616 40 A CB -0.870 18.170 19.000 0.067 0.000 0.823 40 A HN 0.585 nan 8.150 nan 0.000 0.442 41 S N -0.865 114.961 115.700 0.211 0.000 2.368 41 S HA -0.255 4.215 4.470 -0.000 0.000 0.225 41 S C 1.919 176.646 174.600 0.212 0.000 1.030 41 S CA 1.649 59.962 58.200 0.188 0.000 0.999 41 S CB -0.811 62.472 63.200 0.137 0.000 0.844 41 S HN 0.744 nan 8.310 nan 0.000 0.459 42 H N 1.729 120.901 119.070 0.170 0.000 2.299 42 H HA 0.182 4.738 4.556 -0.000 0.000 0.302 42 H C 1.867 177.335 175.328 0.235 0.000 1.078 42 H CA 1.908 58.092 56.048 0.226 0.000 1.323 42 H CB -0.445 29.447 29.762 0.216 0.000 1.381 42 H HN 0.319 nan 8.280 nan 0.000 0.498 43 L N -0.030 121.346 121.223 0.255 0.000 2.362 43 L HA -0.085 4.255 4.340 -0.000 0.000 0.219 43 L C 2.039 178.942 176.870 0.054 0.000 1.134 43 L CA 0.347 55.274 54.840 0.146 0.000 0.807 43 L CB -0.166 41.993 42.059 0.168 0.000 0.927 43 L HN 0.339 nan 8.230 nan 0.000 0.447 44 L N -0.560 120.728 121.223 0.108 0.000 2.162 44 L HA -0.060 4.280 4.340 -0.000 0.000 0.205 44 L C 2.392 179.270 176.870 0.014 0.000 1.086 44 L CA 1.650 56.529 54.840 0.065 0.000 0.778 44 L CB -0.483 41.738 42.059 0.270 0.000 0.928 44 L HN -0.032 nan 8.230 nan 0.000 0.446 45 K N -0.720 119.654 120.400 -0.044 0.000 2.076 45 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 45 K C -0.340 175.996 176.600 -0.440 0.000 1.051 45 K CA 0.826 56.970 56.287 -0.239 0.000 0.949 45 K CB -0.063 32.124 32.500 -0.522 0.000 0.726 45 K HN 0.268 nan 8.250 nan 0.000 0.443 46 Y N 0.829 121.070 120.300 -0.099 0.000 2.331 46 Y HA 0.302 4.852 4.550 -0.000 0.000 0.338 46 Y C -0.296 175.558 175.900 -0.077 0.000 0.992 46 Y CA -1.347 56.682 58.100 -0.118 0.000 1.121 46 Y CB 1.385 39.690 38.460 -0.258 0.000 1.184 46 Y HN -0.074 nan 8.280 nan 0.000 0.469 47 D N 0.941 121.396 120.400 0.092 0.000 2.863 47 D HA 0.198 4.837 4.640 -0.000 0.000 0.245 47 D C -0.033 176.294 176.300 0.045 0.000 1.211 47 D CA -0.199 53.827 54.000 0.043 0.000 0.888 47 D CB 2.100 42.897 40.800 -0.005 0.000 1.483 47 D HN 0.501 nan 8.370 nan 0.000 0.533 48 S N 2.666 118.392 115.700 0.045 0.000 2.474 48 S HA -0.050 4.420 4.470 -0.000 0.000 0.235 48 S C 1.731 176.340 174.600 0.016 0.000 0.997 48 S CA 0.393 58.615 58.200 0.037 0.000 0.949 48 S CB 0.311 63.539 63.200 0.048 0.000 0.766 48 S HN 0.575 nan 8.310 nan 0.000 0.517 49 I N 0.114 120.688 120.570 0.007 0.000 2.947 49 I HA 0.189 4.359 4.170 -0.000 0.000 0.263 49 I C 1.678 177.769 176.117 -0.043 0.000 1.130 49 I CA 0.797 62.087 61.300 -0.016 0.000 1.448 49 I CB -1.072 36.925 38.000 -0.005 0.000 1.222 49 I HN 0.236 nan 8.210 nan 0.000 0.453 50 L N 0.492 121.690 121.223 -0.042 0.000 2.509 50 L HA 0.295 4.635 4.340 -0.000 0.000 0.222 50 L C 1.110 177.939 176.870 -0.067 0.000 1.123 50 L CA 0.417 55.203 54.840 -0.089 0.000 0.856 50 L CB -0.473 41.541 42.059 -0.076 0.000 0.985 50 L HN 0.443 nan 8.230 nan 0.000 0.456 51 G N -0.014 108.773 108.800 -0.022 0.000 2.760 51 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.246 51 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.246 51 G C -0.203 174.720 174.900 0.039 0.000 1.359 51 G CA -0.585 44.520 45.100 0.008 0.000 0.861 51 G HN -0.011 nan 8.290 nan 0.000 0.541 52 T N 1.400 115.993 114.554 0.065 0.000 2.853 52 T HA 0.348 4.698 4.350 -0.000 0.000 0.298 52 T C 0.419 175.171 174.700 0.087 0.000 0.978 52 T CA 0.186 62.322 62.100 0.059 0.000 1.152 52 T CB 0.498 69.413 68.868 0.078 0.000 0.914 52 T HN 0.797 nan 8.240 nan 0.000 0.539 53 F N 3.961 123.830 119.950 -0.135 0.000 2.571 53 F HA 0.075 4.602 4.527 -0.000 0.000 0.390 53 F C 0.754 176.498 175.800 -0.092 0.000 1.043 53 F CA -1.845 56.092 58.000 -0.105 0.000 1.164 53 F CB -0.229 38.692 39.000 -0.131 0.000 1.049 53 F HN 0.525 nan 8.300 nan 0.000 0.552 54 D N 5.091 125.522 120.400 0.052 0.000 2.600 54 D HA 0.461 5.101 4.640 -0.000 0.000 0.226 54 D C -0.793 175.267 176.300 -0.402 0.000 1.119 54 D CA 0.360 54.281 54.000 -0.131 0.000 1.051 54 D CB -0.479 40.315 40.800 -0.010 0.000 1.106 54 D HN 0.689 nan 8.370 nan 0.000 0.491 55 A N 2.254 124.707 122.820 -0.613 0.000 2.597 55 A HA 0.301 4.621 4.320 -0.000 0.000 0.292 55 A C -1.162 176.148 177.584 -0.456 0.000 1.057 55 A CA -0.948 50.694 52.037 -0.658 0.000 0.674 55 A CB 1.076 19.289 19.000 -1.312 0.000 1.278 55 A HN 0.244 nan 8.150 nan 0.000 0.416 56 D N 1.772 122.001 120.400 -0.285 0.000 2.359 56 D HA 0.346 4.986 4.640 -0.000 0.000 0.250 56 D C -0.767 175.439 176.300 -0.156 0.000 1.264 56 D CA 0.414 54.309 54.000 -0.174 0.000 0.911 56 D CB 0.638 41.377 40.800 -0.102 0.000 1.056 56 D HN 0.199 nan 8.370 nan 0.000 0.499 57 V N 5.604 125.438 119.914 -0.134 0.000 2.311 57 V HA 0.276 4.396 4.120 -0.000 0.000 0.275 57 V C 0.508 176.593 176.094 -0.014 0.000 1.022 57 V CA -0.504 61.761 62.300 -0.057 0.000 0.830 57 V CB 1.101 32.914 31.823 -0.016 0.000 1.012 57 V HN 0.346 nan 8.190 nan 0.000 0.452 58 K N 2.223 122.624 120.400 0.003 0.000 2.313 58 K HA 0.778 5.098 4.320 -0.000 0.000 0.235 58 K C 0.139 176.760 176.600 0.034 0.000 1.035 58 K CA -0.758 55.542 56.287 0.022 0.000 0.868 58 K CB 2.261 34.768 32.500 0.011 0.000 1.232 58 K HN 0.695 nan 8.250 nan 0.000 0.459 59 T N -2.851 111.727 114.554 0.040 0.000 2.919 59 T HA 0.396 4.746 4.350 -0.000 0.000 0.282 59 T C 1.254 175.970 174.700 0.027 0.000 1.020 59 T CA -0.330 61.793 62.100 0.039 0.000 0.994 59 T CB 1.095 69.993 68.868 0.050 0.000 1.180 59 T HN 0.614 nan 8.240 nan 0.000 0.566 60 G N 0.400 109.208 108.800 0.014 0.000 3.847 60 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.224 60 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.224 60 G C 0.539 175.448 174.900 0.015 0.000 0.934 60 G CA 1.587 46.695 45.100 0.013 0.000 0.728 60 G HN 0.904 nan 8.290 nan 0.000 1.367 61 D N -1.829 118.580 120.400 0.014 0.000 2.672 61 D HA 0.052 4.692 4.640 -0.000 0.000 0.321 61 D C 1.044 177.352 176.300 0.013 0.000 1.496 61 D CA 0.718 54.727 54.000 0.015 0.000 0.901 61 D CB -0.324 40.485 40.800 0.014 0.000 1.441 61 D HN 0.381 nan 8.370 nan 0.000 0.423 62 S N -0.527 115.180 115.700 0.012 0.000 2.952 62 S HA 0.737 5.207 4.470 -0.000 0.000 0.251 62 S C 0.176 174.782 174.600 0.009 0.000 1.021 62 S CA 0.030 58.236 58.200 0.010 0.000 1.067 62 S CB 1.213 64.419 63.200 0.010 0.000 1.002 62 S HN 0.322 nan 8.310 nan 0.000 0.574 63 A N 1.280 124.104 122.820 0.006 0.000 2.583 63 A HA 0.689 5.009 4.320 -0.000 0.000 0.292 63 A C -1.048 176.537 177.584 0.002 0.000 1.045 63 A CA -0.985 51.053 52.037 0.001 0.000 0.672 63 A CB 0.344 19.348 19.000 0.006 0.000 1.283 63 A HN 0.916 nan 8.150 nan 0.000 0.419 64 I N -1.439 119.128 120.570 -0.005 0.000 3.133 64 I HA 0.932 5.102 4.170 -0.000 0.000 0.311 64 I C -0.115 176.008 176.117 0.009 0.000 1.072 64 I CA -0.855 60.449 61.300 0.006 0.000 1.015 64 I CB 2.163 40.166 38.000 0.004 0.000 1.233 64 I HN 0.629 nan 8.210 nan 0.000 0.473 65 S N 1.774 117.483 115.700 0.015 0.000 2.521 65 S HA 0.756 5.226 4.470 -0.000 0.000 0.295 65 S C -1.111 173.491 174.600 0.003 0.000 1.098 65 S CA -0.448 57.757 58.200 0.009 0.000 0.999 65 S CB 1.598 64.801 63.200 0.005 0.000 1.034 65 S HN 0.516 nan 8.310 nan 0.000 0.483 66 V N 4.399 124.312 119.914 -0.003 0.000 2.447 66 V HA 0.388 4.508 4.120 -0.000 0.000 0.292 66 V C -0.610 175.461 176.094 -0.039 0.000 1.021 66 V CA -0.662 61.614 62.300 -0.040 0.000 0.850 66 V CB 1.177 32.991 31.823 -0.014 0.000 1.005 66 V HN 1.047 nan 8.190 nan 0.000 0.426 67 D N 4.250 124.606 120.400 -0.075 0.000 2.811 67 D HA -0.175 4.465 4.640 -0.000 0.000 0.231 67 D C 1.241 177.543 176.300 0.002 0.000 1.157 67 D CA 2.502 56.484 54.000 -0.030 0.000 0.716 67 D CB -0.943 39.881 40.800 0.041 0.000 1.077 67 D HN 1.346 nan 8.370 nan 0.000 0.428 68 G N -0.719 108.078 108.800 -0.004 0.000 3.642 68 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.205 68 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.205 68 G C -0.066 174.840 174.900 0.010 0.000 1.526 68 G CA -0.014 45.088 45.100 0.003 0.000 1.097 68 G HN 0.542 nan 8.290 nan 0.000 0.596 69 K N 2.586 122.999 120.400 0.022 0.000 2.472 69 K HA 0.401 4.721 4.320 -0.000 0.000 0.280 69 K C 0.632 177.245 176.600 0.021 0.000 1.028 69 K CA 0.557 56.859 56.287 0.024 0.000 1.045 69 K CB 1.195 33.717 32.500 0.036 0.000 0.902 69 K HN 1.451 nan 8.250 nan 0.000 0.478 70 V N 0.528 120.451 119.914 0.015 0.000 2.837 70 V HA 0.672 4.792 4.120 -0.000 0.000 0.310 70 V C 0.110 176.211 176.094 0.011 0.000 1.059 70 V CA -1.010 61.297 62.300 0.012 0.000 1.004 70 V CB 0.809 32.638 31.823 0.009 0.000 1.045 70 V HN 0.725 nan 8.190 nan 0.000 0.465 71 I N 1.739 122.312 120.570 0.005 0.000 2.548 71 I HA 0.412 4.582 4.170 -0.000 0.000 0.287 71 I C -0.068 176.043 176.117 -0.009 0.000 1.103 71 I CA -0.726 60.573 61.300 -0.002 0.000 1.049 71 I CB 1.980 39.973 38.000 -0.012 0.000 1.232 71 I HN 0.685 nan 8.210 nan 0.000 0.429 72 K N 4.213 124.617 120.400 0.007 0.000 2.414 72 K HA 0.359 4.679 4.320 -0.000 0.000 0.272 72 K C -0.686 175.916 176.600 0.004 0.000 0.993 72 K CA -0.247 56.049 56.287 0.015 0.000 0.964 72 K CB 1.157 33.681 32.500 0.039 0.000 0.925 72 K HN 0.275 nan 8.250 nan 0.000 0.487 73 V N 3.482 123.397 119.914 0.002 0.000 2.349 73 V HA 0.164 4.284 4.120 -0.000 0.000 0.284 73 V C -0.026 176.078 176.094 0.017 0.000 1.014 73 V CA -0.825 61.468 62.300 -0.011 0.000 0.826 73 V CB 1.361 33.162 31.823 -0.036 0.000 1.009 73 V HN 0.483 nan 8.190 nan 0.000 0.431 74 V N 3.270 123.210 119.914 0.044 0.000 3.234 74 V HA 0.676 4.796 4.120 -0.000 0.000 0.317 74 V C 0.286 176.397 176.094 0.028 0.000 1.081 74 V CA -0.374 61.944 62.300 0.030 0.000 1.037 74 V CB 2.116 33.954 31.823 0.024 0.000 1.148 74 V HN 0.870 nan 8.190 nan 0.000 0.453 75 S N 1.678 117.381 115.700 0.005 0.000 2.614 75 S HA 0.453 4.923 4.470 -0.000 0.000 0.259 75 S C -1.389 173.210 174.600 -0.001 0.000 1.118 75 S CA -0.549 57.663 58.200 0.020 0.000 1.065 75 S CB 0.746 63.960 63.200 0.024 0.000 1.121 75 S HN 0.858 nan 8.310 nan 0.000 0.458 76 D N 1.391 121.796 120.400 0.008 0.000 2.614 76 D HA 0.114 4.754 4.640 -0.000 0.000 0.203 76 D C 0.274 176.594 176.300 0.033 0.000 1.312 76 D CA -0.394 53.601 54.000 -0.008 0.000 0.889 76 D CB 1.049 41.805 40.800 -0.073 0.000 1.615 76 D HN 0.358 nan 8.370 nan 0.000 0.567 77 R N 1.603 122.139 120.500 0.060 0.000 2.357 77 R HA -0.004 4.336 4.340 -0.000 0.000 0.202 77 R C 0.610 177.004 176.300 0.157 0.000 1.047 77 R CA 0.386 56.558 56.100 0.121 0.000 1.034 77 R CB 0.041 30.396 30.300 0.091 0.000 0.875 77 R HN 0.127 nan 8.270 nan 0.000 0.473 78 N N 0.212 118.941 118.700 0.047 0.000 2.531 78 N HA 0.151 4.891 4.740 -0.000 0.000 0.268 78 N C -2.289 173.117 175.510 -0.174 0.000 1.023 78 N CA -2.137 50.903 53.050 -0.018 0.000 0.896 78 N CB 2.044 40.517 38.487 -0.024 0.000 1.233 78 N HN -0.262 nan 8.380 nan 0.000 0.512 79 P HA -0.172 nan 4.420 nan 0.000 0.216 79 P C 1.586 178.643 177.300 -0.405 0.000 1.150 79 P CA 1.154 63.954 63.100 -0.499 0.000 0.843 79 P CB 0.247 31.337 31.700 -1.016 0.000 0.787 80 V N -2.414 117.316 119.914 -0.306 0.000 2.546 80 V HA -0.288 3.832 4.120 -0.000 0.000 0.254 80 V C 1.548 177.520 176.094 -0.203 0.000 1.076 80 V CA 2.180 64.354 62.300 -0.211 0.000 1.087 80 V CB -1.781 29.957 31.823 -0.141 0.000 0.674 80 V HN 0.160 nan 8.190 nan 0.000 0.470 81 N N 0.161 118.725 118.700 -0.227 0.000 2.395 81 N HA 0.164 4.904 4.740 -0.000 0.000 0.175 81 N C 0.304 175.626 175.510 -0.313 0.000 1.029 81 N CA -0.217 52.706 53.050 -0.210 0.000 0.897 81 N CB -0.003 38.388 38.487 -0.159 0.000 0.991 81 N HN 0.294 nan 8.380 nan 0.000 0.441 82 L N 2.845 123.763 121.223 -0.508 0.000 2.628 82 L HA -0.045 4.295 4.340 -0.000 0.000 0.292 82 L C -1.427 175.015 176.870 -0.714 0.000 1.250 82 L CA 0.167 54.475 54.840 -0.886 0.000 0.892 82 L CB -0.271 40.725 42.059 -1.772 0.000 1.138 82 L HN 0.086 nan 8.230 nan 0.000 0.502 83 P HA -0.073 nan 4.420 nan 0.000 0.258 83 P C 1.156 178.550 177.300 0.157 0.000 1.559 83 P CA 0.344 63.365 63.100 -0.133 0.000 0.855 83 P CB -0.176 31.492 31.700 -0.054 0.000 1.594 84 W N 0.705 122.018 121.300 0.022 0.000 2.335 84 W HA -0.150 4.510 4.660 -0.000 0.000 0.311 84 W C 2.517 179.051 176.519 0.025 0.000 1.213 84 W CA 0.623 57.985 57.345 0.028 0.000 1.274 84 W CB -1.260 28.227 29.460 0.045 0.000 1.148 84 W HN 0.109 nan 8.180 nan 0.000 0.498 85 G N 0.631 109.590 108.800 0.266 0.000 2.446 85 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 85 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 85 G C 0.816 175.788 174.900 0.120 0.000 1.168 85 G CA 1.718 46.913 45.100 0.158 0.000 0.771 85 G HN 0.147 nan 8.290 nan 0.000 0.551 86 D N 0.358 120.820 120.400 0.102 0.000 2.123 86 D HA -0.083 4.557 4.640 -0.000 0.000 0.196 86 D C 2.500 178.851 176.300 0.086 0.000 0.992 86 D CA 1.002 55.048 54.000 0.075 0.000 0.833 86 D CB -0.182 40.650 40.800 0.054 0.000 0.954 86 D HN 0.324 nan 8.370 nan 0.000 0.455 87 M N -1.032 118.643 119.600 0.127 0.000 2.541 87 M HA 0.166 4.646 4.480 -0.000 0.000 0.252 87 M C 0.859 177.206 176.300 0.078 0.000 1.125 87 M CA 0.520 55.884 55.300 0.107 0.000 1.091 87 M CB 0.491 33.181 32.600 0.149 0.000 1.420 87 M HN 0.092 nan 8.290 nan 0.000 0.486 88 G N 2.445 111.302 108.800 0.095 0.000 2.298 88 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.287 88 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.287 88 G C -0.207 174.712 174.900 0.031 0.000 1.075 88 G CA -0.487 44.653 45.100 0.067 0.000 0.960 88 G HN 0.332 nan 8.290 nan 0.000 0.502 89 I N 0.796 121.388 120.570 0.036 0.000 2.598 89 I HA 0.104 4.274 4.170 -0.000 0.000 0.284 89 I C 1.120 177.204 176.117 -0.056 0.000 1.140 89 I CA -0.221 61.029 61.300 -0.083 0.000 1.420 89 I CB 0.661 38.504 38.000 -0.261 0.000 1.387 89 I HN 0.220 nan 8.210 nan 0.000 0.553 90 D N 4.672 125.012 120.400 -0.100 0.000 2.201 90 D HA 0.033 4.673 4.640 -0.000 0.000 0.209 90 D C 0.399 176.731 176.300 0.054 0.000 0.961 90 D CA 1.095 55.075 54.000 -0.032 0.000 0.861 90 D CB 0.576 41.148 40.800 -0.379 0.000 0.997 90 D HN 0.254 nan 8.370 nan 0.000 0.486 91 L N 0.793 121.963 121.223 -0.088 0.000 2.436 91 L HA 0.347 4.687 4.340 -0.000 0.000 0.268 91 L C -1.432 175.283 176.870 -0.258 0.000 0.974 91 L CA -0.740 54.042 54.840 -0.097 0.000 0.826 91 L CB 2.446 44.482 42.059 -0.039 0.000 1.291 91 L HN -0.342 nan 8.230 nan 0.000 0.406 92 V N 6.169 125.895 119.914 -0.314 0.000 2.347 92 V HA 0.411 4.531 4.120 -0.000 0.000 0.280 92 V C 0.017 175.884 176.094 -0.378 0.000 1.021 92 V CA -0.577 61.439 62.300 -0.472 0.000 0.847 92 V CB 1.469 32.897 31.823 -0.658 0.000 0.990 92 V HN 0.499 nan 8.190 nan 0.000 0.444 93 I N 4.462 124.809 120.570 -0.372 0.000 2.329 93 I HA 0.218 4.388 4.170 -0.000 0.000 0.295 93 I C 0.757 176.719 176.117 -0.258 0.000 1.109 93 I CA -0.034 61.042 61.300 -0.374 0.000 1.297 93 I CB 0.438 38.062 38.000 -0.627 0.000 1.433 93 I HN 0.585 nan 8.210 nan 0.000 0.509 94 E N 5.462 125.552 120.200 -0.184 0.000 1.865 94 E HA 0.270 4.620 4.350 -0.000 0.000 0.269 94 E C 0.871 177.490 176.600 0.032 0.000 1.177 94 E CA -0.071 56.302 56.400 -0.045 0.000 0.932 94 E CB 0.856 30.573 29.700 0.028 0.000 1.066 94 E HN 0.710 nan 8.360 nan 0.000 0.405 95 G N 2.179 111.011 108.800 0.054 0.000 3.899 95 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.293 95 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.293 95 G C 1.130 176.094 174.900 0.107 0.000 1.054 95 G CA 0.239 45.382 45.100 0.071 0.000 0.846 95 G HN 0.469 nan 8.290 nan 0.000 0.525 96 T N -3.595 111.049 114.554 0.150 0.000 3.014 96 T HA 0.288 4.638 4.350 -0.000 0.000 0.263 96 T C 2.084 176.817 174.700 0.056 0.000 1.078 96 T CA 1.232 63.412 62.100 0.134 0.000 1.135 96 T CB 0.015 69.010 68.868 0.211 0.000 0.895 96 T HN 1.223 nan 8.240 nan 0.000 0.480 97 G N 0.457 109.288 108.800 0.051 0.000 2.159 97 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.256 97 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.256 97 G C 0.892 175.758 174.900 -0.056 0.000 0.977 97 G CA 0.682 45.785 45.100 0.006 0.000 0.652 97 G HN 1.473 nan 8.290 nan 0.000 0.531 98 V N -4.397 115.436 119.914 -0.135 0.000 3.484 98 V HA 0.634 4.754 4.120 -0.000 0.000 0.252 98 V C 0.953 176.815 176.094 -0.387 0.000 1.282 98 V CA 0.432 62.533 62.300 -0.331 0.000 1.104 98 V CB -0.135 31.349 31.823 -0.564 0.000 0.868 98 V HN 0.274 nan 8.190 nan 0.000 0.457 99 F N 2.820 122.812 119.950 0.071 0.000 2.395 99 F HA 0.605 5.132 4.527 -0.000 0.000 0.347 99 F C 1.100 176.950 175.800 0.084 0.000 1.157 99 F CA -0.324 57.725 58.000 0.081 0.000 1.272 99 F CB 1.185 40.262 39.000 0.128 0.000 1.607 99 F HN 0.077 nan 8.300 nan 0.000 0.571 100 V N -2.740 117.276 119.914 0.170 0.000 3.661 100 V HA 0.188 4.308 4.120 -0.000 0.000 0.271 100 V C 0.336 176.493 176.094 0.106 0.000 1.315 100 V CA -0.038 62.336 62.300 0.123 0.000 1.072 100 V CB -0.476 31.387 31.823 0.067 0.000 0.830 100 V HN 0.364 nan 8.190 nan 0.000 0.443 101 D N -0.158 120.308 120.400 0.110 0.000 2.432 101 D HA 0.295 4.935 4.640 -0.000 0.000 0.258 101 D C 1.230 177.587 176.300 0.096 0.000 1.146 101 D CA -0.799 53.252 54.000 0.085 0.000 1.015 101 D CB 0.734 41.574 40.800 0.067 0.000 1.107 101 D HN -0.066 nan 8.370 nan 0.000 0.529 102 R N -0.194 120.349 120.500 0.071 0.000 2.091 102 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 102 R C 0.949 177.289 176.300 0.066 0.000 1.136 102 R CA 1.661 57.800 56.100 0.065 0.000 0.959 102 R CB -0.376 29.951 30.300 0.046 0.000 0.856 102 R HN 0.550 nan 8.270 nan 0.000 0.437 103 D N -0.404 120.034 120.400 0.064 0.000 2.084 103 D HA -0.079 4.561 4.640 -0.000 0.000 0.196 103 D C 1.939 178.282 176.300 0.072 0.000 0.985 103 D CA 1.519 55.553 54.000 0.057 0.000 0.826 103 D CB -0.484 40.347 40.800 0.053 0.000 0.978 103 D HN 0.310 nan 8.370 nan 0.000 0.456 104 G N 0.436 109.320 108.800 0.140 0.000 2.446 104 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 104 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 104 G C 1.629 176.597 174.900 0.114 0.000 1.168 104 G CA 1.190 46.450 45.100 0.267 0.000 0.771 104 G HN 0.381 nan 8.290 nan 0.000 0.551 105 A N 0.658 123.580 122.820 0.170 0.000 1.968 105 A HA 0.265 4.585 4.320 -0.000 0.000 0.217 105 A C 2.656 180.316 177.584 0.126 0.000 1.169 105 A CA 1.732 53.889 52.037 0.200 0.000 0.638 105 A CB -0.832 18.293 19.000 0.209 0.000 0.812 105 A HN 0.537 nan 8.150 nan 0.000 0.446 106 G N 0.068 108.908 108.800 0.066 0.000 2.479 106 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 106 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 106 G C 1.537 176.437 174.900 0.001 0.000 1.115 106 G CA 1.029 46.157 45.100 0.046 0.000 0.757 106 G HN 0.608 nan 8.290 nan 0.000 0.560 107 K N -0.268 120.068 120.400 -0.108 0.000 2.152 107 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 107 K C 2.111 178.610 176.600 -0.169 0.000 1.048 107 K CA 1.034 57.199 56.287 -0.202 0.000 0.933 107 K CB -0.230 32.036 32.500 -0.390 0.000 0.721 107 K HN 0.360 nan 8.250 nan 0.000 0.447 108 H N 0.769 119.839 119.070 -0.000 0.000 2.421 108 H HA -0.058 4.498 4.556 -0.000 0.000 0.298 108 H C 2.159 177.611 175.328 0.205 0.000 1.087 108 H CA 1.083 57.247 56.048 0.192 0.000 1.330 108 H CB -0.075 29.799 29.762 0.187 0.000 1.388 108 H HN 0.156 nan 8.280 nan 0.000 0.526 109 L N 0.400 121.747 121.223 0.206 0.000 2.056 109 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 109 L C 2.671 179.604 176.870 0.106 0.000 1.078 109 L CA 0.968 55.894 54.840 0.144 0.000 0.749 109 L CB -0.432 41.682 42.059 0.092 0.000 0.901 109 L HN 0.201 nan 8.230 nan 0.000 0.433 110 Q N 0.068 119.901 119.800 0.056 0.000 2.096 110 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 110 Q C 2.377 178.392 176.000 0.026 0.000 0.982 110 Q CA 1.701 57.516 55.803 0.020 0.000 0.850 110 Q CB -0.304 28.419 28.738 -0.024 0.000 0.901 110 Q HN 0.562 nan 8.270 nan 0.000 0.422 111 A N -0.252 122.585 122.820 0.028 0.000 2.125 111 A HA 0.022 4.342 4.320 -0.000 0.000 0.219 111 A C 1.592 179.243 177.584 0.111 0.000 1.156 111 A CA 1.434 53.470 52.037 -0.001 0.000 0.671 111 A CB -0.361 18.556 19.000 -0.138 0.000 0.794 111 A HN 0.557 nan 8.150 nan 0.000 0.459 112 G N -3.129 105.776 108.800 0.174 0.000 2.205 112 G HA2 0.232 4.192 3.960 -0.000 0.000 0.180 112 G HA3 0.232 4.192 3.960 -0.000 0.000 0.180 112 G C 0.351 175.386 174.900 0.225 0.000 1.004 112 G CA 0.120 45.328 45.100 0.180 0.000 0.670 112 G HN 1.446 nan 8.290 nan 0.000 0.496 113 A N 0.176 123.171 122.820 0.291 0.000 2.386 113 A HA 0.704 5.024 4.320 -0.000 0.000 0.248 113 A C 1.228 178.893 177.584 0.135 0.000 1.082 113 A CA 1.056 53.200 52.037 0.179 0.000 0.789 113 A CB 0.420 19.498 19.000 0.131 0.000 1.025 113 A HN 0.341 nan 8.150 nan 0.000 0.490 114 K N 0.262 120.736 120.400 0.124 0.000 2.202 114 K HA 0.097 4.417 4.320 -0.000 0.000 0.201 114 K C 0.208 176.865 176.600 0.095 0.000 1.051 114 K CA 0.938 57.317 56.287 0.155 0.000 0.977 114 K CB 0.144 32.832 32.500 0.313 0.000 0.792 114 K HN 0.626 nan 8.250 nan 0.000 0.469 115 K N 0.452 120.905 120.400 0.088 0.000 2.480 115 K HA 0.489 4.809 4.320 -0.000 0.000 0.258 115 K C -1.533 175.060 176.600 -0.011 0.000 0.990 115 K CA -0.779 55.528 56.287 0.035 0.000 0.857 115 K CB 3.096 35.633 32.500 0.062 0.000 1.384 115 K HN -0.274 nan 8.250 nan 0.000 0.446 116 V N 2.239 122.145 119.914 -0.014 0.000 2.623 116 V HA 0.393 4.513 4.120 -0.000 0.000 0.304 116 V C -1.188 174.883 176.094 -0.039 0.000 1.054 116 V CA -0.848 61.419 62.300 -0.056 0.000 0.882 116 V CB 1.846 33.672 31.823 0.006 0.000 1.002 116 V HN 0.608 nan 8.190 nan 0.000 0.424 117 L N 6.034 127.203 121.223 -0.089 0.000 2.318 117 L HA 0.630 4.970 4.340 -0.000 0.000 0.277 117 L C -0.696 176.139 176.870 -0.059 0.000 1.008 117 L CA -0.434 54.364 54.840 -0.071 0.000 0.846 117 L CB 0.980 42.964 42.059 -0.126 0.000 1.220 117 L HN 0.593 nan 8.230 nan 0.000 0.423 118 I N 3.872 124.448 120.570 0.010 0.000 2.396 118 I HA 0.068 4.238 4.170 -0.000 0.000 0.289 118 I C 1.148 177.309 176.117 0.074 0.000 1.056 118 I CA -0.137 61.191 61.300 0.047 0.000 1.365 118 I CB 1.419 39.468 38.000 0.081 0.000 1.407 118 I HN 0.607 nan 8.210 nan 0.000 0.509 119 T N 3.144 117.751 114.554 0.088 0.000 3.624 119 T HA 0.614 4.964 4.350 -0.000 0.000 0.231 119 T C 0.066 174.898 174.700 0.219 0.000 0.865 119 T CA -0.339 61.892 62.100 0.220 0.000 0.926 119 T CB -0.420 68.570 68.868 0.202 0.000 1.189 119 T HN 0.750 nan 8.240 nan 0.000 0.640 120 A N 0.823 123.740 122.820 0.161 0.000 2.515 120 A HA 0.737 5.057 4.320 -0.000 0.000 0.292 120 A C -3.041 174.586 177.584 0.072 0.000 1.065 120 A CA -1.554 50.526 52.037 0.071 0.000 0.641 120 A CB 0.243 19.259 19.000 0.028 0.000 1.306 120 A HN 0.233 nan 8.150 nan 0.000 0.441 121 P HA 0.332 nan 4.420 nan 0.000 0.300 121 P C -0.813 176.507 177.300 0.033 0.000 1.294 121 P CA 0.146 63.264 63.100 0.030 0.000 0.757 121 P CB 0.287 31.991 31.700 0.007 0.000 1.377 122 K N -1.245 119.173 120.400 0.030 0.000 2.565 122 K HA 0.490 4.810 4.320 -0.000 0.000 0.251 122 K C -1.032 175.580 176.600 0.021 0.000 0.956 122 K CA -0.557 55.743 56.287 0.021 0.000 0.809 122 K CB 1.825 34.339 32.500 0.023 0.000 1.267 122 K HN 0.785 nan 8.250 nan 0.000 0.438 123 G N 3.267 112.074 108.800 0.011 0.000 2.686 123 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.211 123 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.211 123 G C -0.132 174.774 174.900 0.010 0.000 0.829 123 G CA 0.569 45.675 45.100 0.010 0.000 0.993 123 G HN 0.999 nan 8.290 nan 0.000 0.330 124 D N -0.262 120.139 120.400 0.002 0.000 2.927 124 D HA -0.172 4.468 4.640 -0.000 0.000 0.236 124 D C 0.299 176.604 176.300 0.008 0.000 1.163 124 D CA 1.394 55.394 54.000 0.001 0.000 0.801 124 D CB -0.821 39.981 40.800 0.004 0.000 0.975 124 D HN 0.715 nan 8.370 nan 0.000 0.413 125 I N 2.649 123.221 120.570 0.002 0.000 2.468 125 I HA 0.287 4.457 4.170 -0.000 0.000 0.285 125 I C -1.955 174.153 176.117 -0.015 0.000 1.039 125 I CA -1.882 59.428 61.300 0.016 0.000 1.074 125 I CB 1.661 39.680 38.000 0.031 0.000 1.228 125 I HN 0.060 nan 8.210 nan 0.000 0.436 126 P HA 0.088 nan 4.420 nan 0.000 0.261 126 P C -0.324 176.834 177.300 -0.236 0.000 1.203 126 P CA 0.196 63.223 63.100 -0.121 0.000 0.767 126 P CB 0.303 32.048 31.700 0.075 0.000 0.785 127 T N 4.187 118.488 114.554 -0.422 0.000 2.829 127 T HA 0.490 4.840 4.350 -0.000 0.000 0.282 127 T C -0.538 173.815 174.700 -0.578 0.000 0.990 127 T CA 0.003 61.917 62.100 -0.310 0.000 1.028 127 T CB 0.438 69.217 68.868 -0.149 0.000 0.951 127 T HN 0.211 nan 8.240 nan 0.000 0.460 128 Y N 0.398 120.710 120.300 0.019 0.000 2.492 128 Y HA 0.593 5.143 4.550 -0.000 0.000 0.346 128 Y C -0.484 175.412 175.900 -0.008 0.000 0.997 128 Y CA -1.218 56.887 58.100 0.008 0.000 1.025 128 Y CB 1.749 40.212 38.460 0.005 0.000 1.263 128 Y HN 0.292 nan 8.280 nan 0.000 0.454 129 V N 3.668 123.663 119.914 0.135 0.000 2.407 129 V HA 0.296 4.416 4.120 -0.000 0.000 0.291 129 V C -0.442 175.686 176.094 0.058 0.000 1.018 129 V CA -1.077 61.264 62.300 0.067 0.000 0.842 129 V CB 1.576 33.417 31.823 0.031 0.000 0.996 129 V HN 0.610 nan 8.190 nan 0.000 0.426 130 V N 4.997 124.926 119.914 0.025 0.000 2.557 130 V HA 0.385 4.505 4.120 -0.000 0.000 0.301 130 V C 1.484 177.589 176.094 0.019 0.000 1.026 130 V CA 1.730 64.037 62.300 0.011 0.000 1.137 130 V CB 0.233 32.042 31.823 -0.023 0.000 0.917 130 V HN 1.309 nan 8.190 nan 0.000 0.484 131 G N 3.361 112.177 108.800 0.027 0.000 2.176 131 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.232 131 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.232 131 G C 0.307 175.228 174.900 0.034 0.000 0.986 131 G CA 0.237 45.355 45.100 0.030 0.000 0.643 131 G HN 0.667 nan 8.290 nan 0.000 0.522 132 V N 0.161 120.097 119.914 0.037 0.000 2.950 132 V HA 0.259 4.379 4.120 -0.000 0.000 0.231 132 V C 1.398 177.522 176.094 0.049 0.000 1.205 132 V CA 1.832 64.151 62.300 0.033 0.000 1.239 132 V CB 0.334 32.166 31.823 0.015 0.000 1.050 132 V HN 0.738 nan 8.190 nan 0.000 0.498 133 N N -0.018 118.731 118.700 0.083 0.000 2.286 133 N HA 0.002 4.742 4.740 -0.000 0.000 0.245 133 N C 1.235 176.882 175.510 0.228 0.000 1.363 133 N CA 0.303 53.427 53.050 0.123 0.000 0.822 133 N CB 0.229 38.773 38.487 0.096 0.000 1.345 133 N HN 0.387 nan 8.380 nan 0.000 0.494 134 E N 1.864 122.168 120.200 0.172 0.000 2.267 134 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 134 E C 0.798 177.455 176.600 0.096 0.000 0.998 134 E CA 1.204 57.682 56.400 0.131 0.000 0.830 134 E CB -0.191 29.525 29.700 0.027 0.000 0.751 134 E HN 0.606 nan 8.360 nan 0.000 0.491 135 E N 0.459 120.720 120.200 0.103 0.000 2.333 135 E HA -0.068 4.282 4.350 -0.000 0.000 0.198 135 E C 1.846 178.508 176.600 0.104 0.000 1.007 135 E CA 0.769 57.219 56.400 0.083 0.000 0.845 135 E CB -0.187 29.551 29.700 0.062 0.000 0.766 135 E HN 0.513 nan 8.360 nan 0.000 0.507 136 G N 0.440 109.349 108.800 0.181 0.000 2.848 136 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.208 136 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.208 136 G C 0.237 175.281 174.900 0.240 0.000 1.152 136 G CA -0.281 44.952 45.100 0.221 0.000 0.789 136 G HN 0.171 nan 8.290 nan 0.000 0.531 137 Y N 2.732 122.974 120.300 -0.096 0.000 2.411 137 Y HA 0.424 4.974 4.550 -0.000 0.000 0.333 137 Y C 0.369 176.179 175.900 -0.151 0.000 1.186 137 Y CA -0.325 57.540 58.100 -0.392 0.000 1.381 137 Y CB 0.954 38.995 38.460 -0.698 0.000 1.273 137 Y HN 0.033 nan 8.280 nan 0.000 0.546 138 T N 2.751 116.627 114.554 -1.129 0.000 2.912 138 T HA 0.135 4.485 4.350 -0.000 0.000 0.299 138 T C 0.431 174.494 174.700 -1.062 0.000 1.052 138 T CA -0.762 60.841 62.100 -0.829 0.000 0.996 138 T CB 1.054 69.714 68.868 -0.347 0.000 1.070 138 T HN 0.904 nan 8.240 nan 0.000 0.465 139 H N 2.174 120.803 119.070 -0.735 0.000 2.541 139 H HA -0.052 4.504 4.556 -0.000 0.000 0.289 139 H C 1.824 176.914 175.328 -0.397 0.000 1.054 139 H CA 1.588 57.329 56.048 -0.511 0.000 1.250 139 H CB -0.176 29.338 29.762 -0.413 0.000 1.369 139 H HN 0.821 nan 8.280 nan 0.000 0.578 140 A N 0.231 122.908 122.820 -0.238 0.000 2.066 140 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 140 A C 0.740 178.226 177.584 -0.164 0.000 1.157 140 A CA 0.336 52.282 52.037 -0.152 0.000 0.670 140 A CB 0.020 18.955 19.000 -0.109 0.000 0.804 140 A HN 0.304 nan 8.150 nan 0.000 0.453 141 D N 0.863 121.141 120.400 -0.203 0.000 2.358 141 D HA 0.150 4.790 4.640 -0.000 0.000 0.258 141 D C 1.282 177.547 176.300 -0.059 0.000 1.223 141 D CA 0.946 54.908 54.000 -0.064 0.000 0.886 141 D CB 1.252 42.088 40.800 0.059 0.000 1.120 141 D HN 0.438 nan 8.370 nan 0.000 0.482 142 T N -0.126 114.407 114.554 -0.036 0.000 3.035 142 T HA 0.107 4.457 4.350 -0.000 0.000 0.259 142 T C 1.085 175.797 174.700 0.019 0.000 1.078 142 T CA 0.317 62.396 62.100 -0.034 0.000 1.132 142 T CB 0.414 69.272 68.868 -0.017 0.000 0.900 142 T HN 0.289 nan 8.240 nan 0.000 0.480 143 I N 2.438 123.039 120.570 0.052 0.000 2.478 143 I HA 0.552 4.722 4.170 -0.000 0.000 0.287 143 I C -0.777 175.408 176.117 0.113 0.000 1.042 143 I CA -1.474 59.870 61.300 0.073 0.000 1.067 143 I CB 2.145 40.188 38.000 0.072 0.000 1.233 143 I HN 0.293 nan 8.210 nan 0.000 0.431 144 I N 2.013 122.655 120.570 0.121 0.000 2.828 144 I HA 0.728 4.898 4.170 -0.000 0.000 0.302 144 I C -0.773 175.423 176.117 0.132 0.000 1.101 144 I CA -0.532 60.881 61.300 0.188 0.000 1.031 144 I CB 2.368 40.526 38.000 0.264 0.000 1.231 144 I HN 0.473 nan 8.210 nan 0.000 0.427 145 S N 2.272 118.059 115.700 0.145 0.000 2.503 145 S HA 0.400 4.870 4.470 -0.000 0.000 0.301 145 S C -0.071 174.603 174.600 0.122 0.000 1.087 145 S CA -0.587 57.675 58.200 0.103 0.000 1.042 145 S CB 1.391 64.631 63.200 0.067 0.000 1.043 145 S HN 0.809 nan 8.310 nan 0.000 0.489 146 N N 2.850 121.620 118.700 0.118 0.000 2.268 146 N HA 0.447 5.187 4.740 -0.000 0.000 0.204 146 N C 0.444 176.073 175.510 0.200 0.000 1.124 146 N CA 0.729 53.846 53.050 0.111 0.000 0.838 146 N CB 0.019 38.507 38.487 0.001 0.000 0.994 146 N HN 1.006 nan 8.380 nan 0.000 0.489 147 A N -0.733 122.183 122.820 0.160 0.000 6.226 147 A HA -0.169 4.151 4.320 -0.000 0.000 0.254 147 A C 0.360 178.045 177.584 0.169 0.000 2.160 147 A CA 0.595 52.710 52.037 0.130 0.000 0.705 147 A CB -2.063 16.992 19.000 0.092 0.000 1.036 147 A HN 0.767 nan 8.150 nan 0.000 0.366 148 S N -1.534 114.208 115.700 0.071 0.000 2.745 148 S HA 0.522 4.992 4.470 -0.000 0.000 0.292 148 S C 1.490 176.068 174.600 -0.037 0.000 1.133 148 S CA 0.227 58.389 58.200 -0.063 0.000 0.998 148 S CB 0.896 64.066 63.200 -0.050 0.000 1.087 148 S HN 2.386 nan 8.310 nan 0.000 0.551 149 C N -0.295 118.909 119.300 -0.160 0.000 2.446 149 C HA 0.009 4.469 4.460 -0.000 0.000 0.277 149 C C 2.548 177.576 174.990 0.064 0.000 1.275 149 C CA 1.167 60.231 59.018 0.077 0.000 1.727 149 C CB -2.269 25.582 27.740 0.185 0.000 2.010 149 C HN 0.893 nan 8.230 nan 0.000 0.486 150 T N 1.394 115.986 114.554 0.064 0.000 2.746 150 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 150 T C 1.857 176.435 174.700 -0.204 0.000 1.039 150 T CA 2.376 64.388 62.100 -0.147 0.000 1.142 150 T CB -0.719 68.186 68.868 0.061 0.000 0.866 150 T HN 0.693 nan 8.240 nan 0.000 0.444 151 T N 2.057 116.559 114.554 -0.087 0.000 2.788 151 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 151 T C 1.909 176.557 174.700 -0.086 0.000 1.044 151 T CA 1.174 63.224 62.100 -0.083 0.000 1.139 151 T CB -0.408 68.442 68.868 -0.030 0.000 0.867 151 T HN 0.376 nan 8.240 nan 0.000 0.454 152 N N -0.103 118.581 118.700 -0.026 0.000 2.459 152 N HA -0.010 4.730 4.740 -0.000 0.000 0.181 152 N C 1.876 177.342 175.510 -0.074 0.000 1.046 152 N CA 0.484 53.535 53.050 0.002 0.000 0.904 152 N CB -0.200 38.366 38.487 0.132 0.000 0.964 152 N HN 0.434 nan 8.380 nan 0.000 0.444 153 C N -0.806 118.361 119.300 -0.222 0.000 2.519 153 C HA 0.251 4.711 4.460 -0.000 0.000 0.281 153 C C 2.268 177.148 174.990 -0.183 0.000 1.331 153 C CA -0.083 58.772 59.018 -0.272 0.000 1.725 153 C CB -0.981 26.254 27.740 -0.842 0.000 2.079 153 C HN 0.383 nan 8.230 nan 0.000 0.496 154 L N 2.212 123.242 121.223 -0.321 0.000 2.023 154 L HA 0.231 4.570 4.340 -0.000 0.000 0.205 154 L C 2.790 179.276 176.870 -0.640 0.000 1.073 154 L CA 2.434 56.932 54.840 -0.570 0.000 0.745 154 L CB -1.166 40.657 42.059 -0.393 0.000 0.900 154 L HN 0.373 nan 8.230 nan 0.000 0.435 155 A N 0.177 122.799 122.820 -0.329 0.000 1.884 155 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 155 A C 0.113 177.586 177.584 -0.184 0.000 1.197 155 A CA 2.430 54.332 52.037 -0.225 0.000 0.637 155 A CB -2.211 16.718 19.000 -0.117 0.000 0.827 155 A HN 0.416 nan 8.150 nan 0.000 0.450 156 P HA -0.204 nan 4.420 nan 0.000 0.215 156 P C 1.469 178.803 177.300 0.058 0.000 1.163 156 P CA 1.838 64.934 63.100 -0.006 0.000 0.894 156 P CB -0.264 31.460 31.700 0.040 0.000 0.791 157 F N -2.475 117.451 119.950 -0.041 0.000 2.615 157 F HA 0.079 4.606 4.527 -0.000 0.000 0.297 157 F C 1.610 177.498 175.800 0.148 0.000 1.124 157 F CA 0.364 58.369 58.000 0.008 0.000 1.451 157 F CB -1.577 37.201 39.000 -0.369 0.000 1.103 157 F HN -0.302 nan 8.300 nan 0.000 0.569 158 V N 1.379 121.097 119.914 -0.328 0.000 2.515 158 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 158 V C 2.691 178.790 176.094 0.009 0.000 1.058 158 V CA 2.067 64.266 62.300 -0.167 0.000 1.064 158 V CB -0.673 30.973 31.823 -0.296 0.000 0.675 158 V HN 0.451 nan 8.190 nan 0.000 0.461 159 K N 0.077 120.477 120.400 -0.000 0.000 2.057 159 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 159 K C 2.039 178.686 176.600 0.078 0.000 1.049 159 K CA 1.658 57.962 56.287 0.030 0.000 0.931 159 K CB -0.117 32.395 32.500 0.021 0.000 0.714 159 K HN 0.345 nan 8.250 nan 0.000 0.440 160 V N 1.749 121.760 119.914 0.162 0.000 2.358 160 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 160 V C 2.359 178.537 176.094 0.140 0.000 1.047 160 V CA 1.471 63.875 62.300 0.173 0.000 1.035 160 V CB -0.347 31.682 31.823 0.343 0.000 0.658 160 V HN 0.310 nan 8.190 nan 0.000 0.452 161 L N 0.055 121.445 121.223 0.278 0.000 2.046 161 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 161 L C 2.390 179.373 176.870 0.188 0.000 1.077 161 L CA 2.126 57.151 54.840 0.307 0.000 0.747 161 L CB -0.584 41.694 42.059 0.366 0.000 0.896 161 L HN 0.398 nan 8.230 nan 0.000 0.432 162 D N -0.648 119.818 120.400 0.110 0.000 2.117 162 D HA -0.196 4.444 4.640 -0.000 0.000 0.198 162 D C 2.264 178.569 176.300 0.007 0.000 0.982 162 D CA 1.209 55.244 54.000 0.059 0.000 0.828 162 D CB 0.133 40.953 40.800 0.033 0.000 0.967 162 D HN 0.254 nan 8.370 nan 0.000 0.464 163 Q N -0.455 119.333 119.800 -0.019 0.000 2.079 163 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 163 Q C 1.994 177.900 176.000 -0.155 0.000 0.974 163 Q CA 1.112 56.876 55.803 -0.065 0.000 0.840 163 Q CB 0.128 28.835 28.738 -0.051 0.000 0.898 163 Q HN 0.238 nan 8.270 nan 0.000 0.430 164 K N -1.091 119.136 120.400 -0.288 0.000 2.284 164 K HA 0.040 4.360 4.320 -0.000 0.000 0.198 164 K C 0.897 177.003 176.600 -0.823 0.000 1.048 164 K CA 0.649 56.553 56.287 -0.639 0.000 0.987 164 K CB 0.476 32.389 32.500 -0.977 0.000 0.800 164 K HN 0.095 nan 8.250 nan 0.000 0.486 165 F N -0.340 119.589 119.950 -0.036 0.000 2.789 165 F HA 0.296 4.823 4.527 -0.000 0.000 0.320 165 F C 0.516 176.308 175.800 -0.013 0.000 1.079 165 F CA -0.221 57.761 58.000 -0.031 0.000 1.205 165 F CB 0.921 39.894 39.000 -0.045 0.000 1.046 165 F HN -0.040 nan 8.300 nan 0.000 0.586 166 G N 2.772 111.644 108.800 0.120 0.000 3.038 166 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.241 166 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.241 166 G C -0.373 174.579 174.900 0.088 0.000 0.968 166 G CA -0.654 44.492 45.100 0.078 0.000 0.949 166 G HN 0.249 nan 8.290 nan 0.000 0.394 167 I N 2.639 123.253 120.570 0.074 0.000 2.496 167 I HA 0.178 4.348 4.170 -0.000 0.000 0.285 167 I C 1.787 177.927 176.117 0.038 0.000 1.080 167 I CA -0.444 60.892 61.300 0.060 0.000 1.404 167 I CB 0.793 38.823 38.000 0.051 0.000 1.403 167 I HN 0.450 nan 8.210 nan 0.000 0.539 168 I N 5.290 125.880 120.570 0.033 0.000 2.512 168 I HA 0.023 4.193 4.170 -0.000 0.000 0.247 168 I C 0.547 176.673 176.117 0.015 0.000 1.094 168 I CA 0.688 62.001 61.300 0.022 0.000 1.427 168 I CB 0.066 38.079 38.000 0.021 0.000 1.149 168 I HN 0.627 nan 8.210 nan 0.000 0.438 169 K N 0.089 120.499 120.400 0.016 0.000 2.607 169 K HA 0.707 5.027 4.320 -0.000 0.000 0.287 169 K C -0.907 175.701 176.600 0.012 0.000 0.996 169 K CA -0.975 55.318 56.287 0.010 0.000 0.876 169 K CB 1.940 34.444 32.500 0.007 0.000 1.496 169 K HN 0.040 nan 8.250 nan 0.000 0.415 170 G N -0.224 108.581 108.800 0.008 0.000 2.506 170 G HA2 0.542 4.502 3.960 -0.000 0.000 0.292 170 G HA3 0.542 4.502 3.960 -0.000 0.000 0.292 170 G C -1.775 173.128 174.900 0.005 0.000 1.425 170 G CA -0.383 44.724 45.100 0.011 0.000 0.788 170 G HN 0.608 nan 8.290 nan 0.000 0.490 171 T N -0.289 114.270 114.554 0.008 0.000 2.903 171 T HA 0.684 5.034 4.350 -0.000 0.000 0.299 171 T C -0.913 173.792 174.700 0.008 0.000 1.093 171 T CA -0.561 61.541 62.100 0.004 0.000 1.002 171 T CB 1.583 70.453 68.868 0.004 0.000 1.127 171 T HN 0.947 nan 8.240 nan 0.000 0.488 172 M N 2.746 122.349 119.600 0.004 0.000 2.501 172 M HA 0.607 5.087 4.480 -0.000 0.000 0.293 172 M C -1.840 174.467 176.300 0.010 0.000 1.192 172 M CA -0.238 55.068 55.300 0.009 0.000 0.886 172 M CB 1.886 34.487 32.600 0.001 0.000 1.710 172 M HN 0.655 nan 8.290 nan 0.000 0.457 173 T N 2.251 116.814 114.554 0.015 0.000 2.937 173 T HA 0.398 4.748 4.350 -0.000 0.000 0.297 173 T C -0.937 173.782 174.700 0.031 0.000 0.991 173 T CA -0.355 61.756 62.100 0.018 0.000 0.990 173 T CB 1.469 70.341 68.868 0.007 0.000 0.991 173 T HN 0.712 nan 8.240 nan 0.000 0.440 174 T N 2.327 116.918 114.554 0.061 0.000 2.758 174 T HA 0.450 4.800 4.350 -0.000 0.000 0.285 174 T C -0.180 174.579 174.700 0.097 0.000 0.981 174 T CA -0.377 61.788 62.100 0.108 0.000 0.965 174 T CB 0.462 69.463 68.868 0.221 0.000 0.927 174 T HN 0.478 nan 8.240 nan 0.000 0.448 175 T N 6.238 120.819 114.554 0.045 0.000 2.794 175 T HA 0.229 4.579 4.350 -0.000 0.000 0.304 175 T C -0.375 174.348 174.700 0.038 0.000 0.973 175 T CA -0.357 61.762 62.100 0.032 0.000 0.972 175 T CB -0.322 68.535 68.868 -0.019 0.000 0.952 175 T HN 0.562 nan 8.240 nan 0.000 0.509 176 H N 1.932 120.991 119.070 -0.019 0.000 2.472 176 H HA 0.409 4.965 4.556 -0.000 0.000 0.338 176 H C 0.098 175.393 175.328 -0.054 0.000 1.133 176 H CA -0.411 55.609 56.048 -0.047 0.000 1.216 176 H CB 1.469 31.229 29.762 -0.003 0.000 1.497 176 H HN 0.442 nan 8.280 nan 0.000 0.500 177 S N 3.133 118.795 115.700 -0.064 0.000 2.579 177 S HA 0.038 4.508 4.470 -0.000 0.000 0.275 177 S C -0.440 174.233 174.600 0.122 0.000 1.345 177 S CA -0.386 57.761 58.200 -0.087 0.000 1.031 177 S CB -0.018 63.026 63.200 -0.260 0.000 0.892 177 S HN 0.472 nan 8.310 nan 0.000 0.529 178 Y N 0.564 120.930 120.300 0.110 0.000 2.357 178 Y HA 0.552 5.102 4.550 -0.000 0.000 0.340 178 Y C 0.717 176.668 175.900 0.085 0.000 1.260 178 Y CA -0.898 57.251 58.100 0.082 0.000 1.425 178 Y CB -0.382 38.103 38.460 0.042 0.000 1.326 178 Y HN 0.605 nan 8.280 nan 0.000 0.580 179 T N -2.278 112.460 114.554 0.308 0.000 2.831 179 T HA 0.519 4.869 4.350 -0.000 0.000 0.287 179 T C 1.062 175.867 174.700 0.175 0.000 1.070 179 T CA -0.564 61.661 62.100 0.210 0.000 1.010 179 T CB 1.190 70.125 68.868 0.111 0.000 1.264 179 T HN 0.898 nan 8.240 nan 0.000 0.532 180 G N -0.280 108.594 108.800 0.124 0.000 2.501 180 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.220 180 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.220 180 G C 0.982 175.928 174.900 0.077 0.000 1.114 180 G CA 1.054 46.208 45.100 0.091 0.000 0.757 180 G HN 0.877 nan 8.290 nan 0.000 0.559 181 D N -0.520 119.930 120.400 0.082 0.000 2.269 181 D HA 0.015 4.655 4.640 -0.000 0.000 0.208 181 D C 1.667 178.066 176.300 0.166 0.000 0.963 181 D CA 0.359 54.427 54.000 0.112 0.000 0.864 181 D CB 0.107 40.971 40.800 0.107 0.000 0.936 181 D HN 0.386 nan 8.370 nan 0.000 0.505 182 Q N -0.235 119.622 119.800 0.094 0.000 2.316 182 Q HA 0.359 4.699 4.340 -0.000 0.000 0.215 182 Q C -0.163 175.863 176.000 0.044 0.000 1.020 182 Q CA -0.566 55.265 55.803 0.046 0.000 0.970 182 Q CB 0.899 29.641 28.738 0.006 0.000 1.187 182 Q HN -0.021 nan 8.270 nan 0.000 0.546 183 R N 0.986 121.490 120.500 0.007 0.000 2.532 183 R HA 0.177 4.517 4.340 -0.000 0.000 0.295 183 R C 0.616 176.877 176.300 -0.065 0.000 0.968 183 R CA -0.487 55.611 56.100 -0.005 0.000 0.916 183 R CB 1.028 31.340 30.300 0.021 0.000 1.124 183 R HN 0.557 nan 8.270 nan 0.000 0.463 184 L N 2.060 123.242 121.223 -0.068 0.000 2.056 184 L HA 0.066 4.406 4.340 -0.000 0.000 0.207 184 L C 0.208 177.032 176.870 -0.078 0.000 1.078 184 L CA 1.975 56.755 54.840 -0.100 0.000 0.749 184 L CB 0.074 42.090 42.059 -0.072 0.000 0.901 184 L HN 0.432 nan 8.230 nan 0.000 0.433 185 L N -0.647 120.548 121.223 -0.046 0.000 2.371 185 L HA 0.325 4.665 4.340 -0.000 0.000 0.262 185 L C -0.794 176.063 176.870 -0.021 0.000 1.006 185 L CA -1.292 53.528 54.840 -0.033 0.000 0.818 185 L CB 1.544 43.589 42.059 -0.024 0.000 1.354 185 L HN -0.206 nan 8.230 nan 0.000 0.415 186 D N 2.526 122.915 120.400 -0.018 0.000 2.819 186 D HA 0.267 4.907 4.640 -0.000 0.000 0.236 186 D C -0.116 176.184 176.300 -0.001 0.000 1.181 186 D CA 0.822 54.816 54.000 -0.010 0.000 0.855 186 D CB 0.433 41.228 40.800 -0.009 0.000 1.146 186 D HN 0.629 nan 8.370 nan 0.000 0.540 187 A N 1.887 124.713 122.820 0.010 0.000 2.583 187 A HA 0.687 5.007 4.320 -0.000 0.000 0.289 187 A C 0.252 177.861 177.584 0.041 0.000 1.151 187 A CA -0.523 51.526 52.037 0.019 0.000 0.695 187 A CB 0.909 19.919 19.000 0.016 0.000 1.290 187 A HN 0.446 nan 8.150 nan 0.000 0.419 191 R N 1.259 121.844 120.500 0.142 0.000 2.127 191 R HA -0.061 4.279 4.340 -0.000 0.000 0.238 191 R C 0.280 176.700 176.300 0.201 0.000 1.134 191 R CA 1.394 57.573 56.100 0.132 0.000 0.975 191 R CB 0.068 30.395 30.300 0.046 0.000 0.865 191 R HN 0.210 nan 8.270 nan 0.000 0.447 192 D N 1.115 121.750 120.400 0.392 0.000 2.380 192 D HA 0.079 4.719 4.640 -0.000 0.000 0.230 192 D C 0.822 177.101 176.300 -0.035 0.000 1.154 192 D CA -0.249 53.790 54.000 0.065 0.000 0.859 192 D CB 1.046 41.782 40.800 -0.107 0.000 1.045 192 D HN 0.148 nan 8.370 nan 0.000 0.495 193 L N 3.567 124.785 121.223 -0.008 0.000 2.450 193 L HA -0.091 4.249 4.340 -0.000 0.000 0.224 193 L C 2.332 179.170 176.870 -0.052 0.000 1.149 193 L CA 0.583 55.413 54.840 -0.016 0.000 0.816 193 L CB -0.053 42.005 42.059 -0.003 0.000 0.932 193 L HN 0.279 nan 8.230 nan 0.000 0.449 194 R N -0.232 120.215 120.500 -0.088 0.000 2.105 194 R HA 0.055 4.395 4.340 -0.000 0.000 0.214 194 R C 2.054 178.271 176.300 -0.140 0.000 1.091 194 R CA 0.303 56.350 56.100 -0.088 0.000 1.007 194 R CB -0.162 30.094 30.300 -0.073 0.000 0.912 194 R HN 0.301 nan 8.270 nan 0.000 0.450 195 R N 0.943 121.285 120.500 -0.262 0.000 2.328 195 R HA 0.040 4.380 4.340 -0.000 0.000 0.207 195 R C 1.806 177.921 176.300 -0.308 0.000 1.056 195 R CA 0.797 56.671 56.100 -0.377 0.000 1.016 195 R CB -0.079 29.775 30.300 -0.742 0.000 0.872 195 R HN 0.158 nan 8.270 nan 0.000 0.471 196 A N 1.077 123.784 122.820 -0.188 0.000 2.119 196 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 196 A C 0.599 178.166 177.584 -0.028 0.000 1.152 196 A CA 0.359 52.378 52.037 -0.029 0.000 0.708 196 A CB 0.119 19.135 19.000 0.026 0.000 0.805 196 A HN 0.006 nan 8.150 nan 0.000 0.460 197 R N 0.042 120.511 120.500 -0.051 0.000 2.410 197 R HA 0.480 4.820 4.340 -0.000 0.000 0.288 197 R C 0.254 176.526 176.300 -0.046 0.000 1.051 197 R CA 0.078 56.155 56.100 -0.039 0.000 1.021 197 R CB -0.062 30.216 30.300 -0.035 0.000 1.032 197 R HN 0.211 nan 8.270 nan 0.000 0.481 198 A N 2.128 124.923 122.820 -0.042 0.000 2.547 198 A HA 0.052 4.372 4.320 -0.000 0.000 0.269 198 A C 1.472 179.011 177.584 -0.075 0.000 1.041 198 A CA 0.870 52.872 52.037 -0.059 0.000 0.855 198 A CB -0.308 18.665 19.000 -0.046 0.000 0.934 198 A HN 0.864 nan 8.150 nan 0.000 0.521 199 A N 2.306 125.051 122.820 -0.125 0.000 1.972 199 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 199 A C 1.903 179.401 177.584 -0.144 0.000 1.169 199 A CA 1.900 53.847 52.037 -0.151 0.000 0.635 199 A CB -0.648 18.189 19.000 -0.272 0.000 0.810 199 A HN 0.970 nan 8.150 nan 0.000 0.446 200 C N -0.739 118.441 119.300 -0.199 0.000 2.576 200 C HA 0.333 4.793 4.460 -0.000 0.000 0.267 200 C C 1.888 176.877 174.990 -0.003 0.000 1.364 200 C CA 0.134 59.103 59.018 -0.082 0.000 1.723 200 C CB -1.477 26.198 27.740 -0.109 0.000 1.778 200 C HN 0.578 nan 8.230 nan 0.000 0.572 201 L N -0.184 121.028 121.223 -0.017 0.000 2.701 201 L HA 0.240 4.580 4.340 -0.000 0.000 0.238 201 L C -0.021 176.855 176.870 0.009 0.000 1.106 201 L CA 0.472 55.311 54.840 -0.001 0.000 0.898 201 L CB -0.207 41.844 42.059 -0.013 0.000 1.188 201 L HN 0.303 nan 8.230 nan 0.000 0.508 202 N N -0.624 118.084 118.700 0.013 0.000 2.509 202 N HA 0.525 5.265 4.740 -0.000 0.000 0.280 202 N C -1.050 174.479 175.510 0.032 0.000 1.306 202 N CA -0.617 52.442 53.050 0.016 0.000 0.782 202 N CB 2.334 40.822 38.487 0.001 0.000 1.493 202 N HN -0.104 nan 8.380 nan 0.000 0.498 203 I N 1.293 121.878 120.570 0.025 0.000 2.312 203 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 203 I C -0.747 175.380 176.117 0.016 0.000 1.008 203 I CA -0.712 60.606 61.300 0.030 0.000 1.226 203 I CB 1.187 39.202 38.000 0.024 0.000 1.371 203 I HN 0.163 nan 8.210 nan 0.000 0.468 204 V N 9.642 129.566 119.914 0.016 0.000 2.326 204 V HA 0.493 4.613 4.120 -0.000 0.000 0.281 204 V C -2.403 173.685 176.094 -0.010 0.000 1.015 204 V CA -2.170 60.127 62.300 -0.005 0.000 0.823 204 V CB 1.727 33.538 31.823 -0.020 0.000 1.009 204 V HN 0.463 nan 8.190 nan 0.000 0.436 205 P HA 0.367 nan 4.420 nan 0.000 0.268 205 P C -0.587 176.695 177.300 -0.029 0.000 1.205 205 P CA 0.442 63.534 63.100 -0.014 0.000 0.771 205 P CB 0.835 32.528 31.700 -0.011 0.000 0.858 206 T N 0.448 114.985 114.554 -0.029 0.000 2.840 206 T HA 0.443 4.793 4.350 -0.000 0.000 0.317 206 T C -0.675 174.006 174.700 -0.033 0.000 1.401 206 T CA -0.568 61.507 62.100 -0.043 0.000 1.028 206 T CB 0.478 69.306 68.868 -0.067 0.000 1.317 206 T HN 0.333 nan 8.240 nan 0.000 0.495 207 S N 1.796 117.477 115.700 -0.031 0.000 2.593 207 S HA 0.604 5.074 4.470 -0.000 0.000 0.269 207 S C 0.171 174.754 174.600 -0.028 0.000 1.334 207 S CA -0.289 57.897 58.200 -0.023 0.000 1.015 207 S CB 1.202 64.392 63.200 -0.018 0.000 0.912 207 S HN 0.915 nan 8.310 nan 0.000 0.541 208 T N -0.372 114.169 114.554 -0.021 0.000 2.909 208 T HA 0.629 4.979 4.350 -0.000 0.000 0.299 208 T C 0.747 175.435 174.700 -0.020 0.000 1.073 208 T CA -0.154 61.933 62.100 -0.023 0.000 0.999 208 T CB 1.214 70.076 68.868 -0.010 0.000 1.098 208 T HN 0.857 nan 8.240 nan 0.000 0.477 209 G N 1.019 109.806 108.800 -0.022 0.000 3.020 209 G HA2 0.401 4.361 3.960 -0.000 0.000 0.217 209 G HA3 0.401 4.361 3.960 -0.000 0.000 0.217 209 G C 1.557 176.442 174.900 -0.026 0.000 1.144 209 G CA 0.694 45.781 45.100 -0.022 0.000 0.760 209 G HN 0.960 nan 8.290 nan 0.000 0.548 210 A N 1.689 124.492 122.820 -0.028 0.000 1.903 210 A HA 0.057 4.377 4.320 -0.000 0.000 0.219 210 A C 2.803 180.357 177.584 -0.050 0.000 1.191 210 A CA 2.540 54.552 52.037 -0.041 0.000 0.638 210 A CB -0.922 18.052 19.000 -0.044 0.000 0.823 210 A HN 0.844 nan 8.150 nan 0.000 0.451 211 A N 0.866 123.661 122.820 -0.042 0.000 1.869 211 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 211 A C 2.125 179.684 177.584 -0.042 0.000 1.203 211 A CA 2.621 54.632 52.037 -0.043 0.000 0.638 211 A CB -0.668 18.314 19.000 -0.030 0.000 0.831 211 A HN 0.774 nan 8.150 nan 0.000 0.450 212 K N -0.742 119.638 120.400 -0.033 0.000 2.155 212 K HA 0.232 4.552 4.320 -0.000 0.000 0.203 212 K C 2.002 178.580 176.600 -0.037 0.000 1.052 212 K CA 1.166 57.435 56.287 -0.031 0.000 0.948 212 K CB -0.432 32.054 32.500 -0.025 0.000 0.728 212 K HN 0.283 nan 8.250 nan 0.000 0.448 213 A N 1.784 124.581 122.820 -0.039 0.000 1.972 213 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 213 A C 2.368 179.921 177.584 -0.052 0.000 1.169 213 A CA 1.374 53.386 52.037 -0.041 0.000 0.635 213 A CB -0.697 18.282 19.000 -0.035 0.000 0.810 213 A HN 0.142 nan 8.150 nan 0.000 0.446 214 V N -0.087 119.790 119.914 -0.061 0.000 2.392 214 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 214 V C 3.012 179.070 176.094 -0.060 0.000 1.059 214 V CA 1.869 64.125 62.300 -0.073 0.000 1.051 214 V CB -1.223 30.543 31.823 -0.094 0.000 0.658 214 V HN 0.612 nan 8.190 nan 0.000 0.455 215 A N -0.404 122.386 122.820 -0.050 0.000 2.019 215 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 215 A C 2.209 179.766 177.584 -0.044 0.000 1.164 215 A CA 1.620 53.632 52.037 -0.042 0.000 0.644 215 A CB -0.453 18.526 19.000 -0.034 0.000 0.805 215 A HN 0.527 nan 8.150 nan 0.000 0.449 216 L N -0.301 120.890 121.223 -0.052 0.000 1.988 216 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 216 L C 2.610 179.436 176.870 -0.074 0.000 1.071 216 L CA 1.724 56.525 54.840 -0.065 0.000 0.744 216 L CB -0.617 41.397 42.059 -0.075 0.000 0.893 216 L HN 0.431 nan 8.230 nan 0.000 0.433 217 V N -3.102 116.770 119.914 -0.070 0.000 3.041 217 V HA 0.023 4.143 4.120 -0.000 0.000 0.260 217 V C 0.967 177.039 176.094 -0.037 0.000 1.105 217 V CA 0.635 62.900 62.300 -0.059 0.000 1.125 217 V CB -0.327 31.469 31.823 -0.045 0.000 0.730 217 V HN 0.264 nan 8.190 nan 0.000 0.479 218 L N 0.621 121.820 121.223 -0.039 0.000 2.480 218 L HA 0.414 4.754 4.340 -0.000 0.000 0.253 218 L C -1.881 174.972 176.870 -0.028 0.000 1.324 218 L CA -1.415 53.408 54.840 -0.030 0.000 0.916 218 L CB 1.785 43.823 42.059 -0.035 0.000 1.160 218 L HN 0.023 nan 8.230 nan 0.000 0.503 219 P HA -0.208 nan 4.420 nan 0.000 0.217 219 P C 1.229 178.519 177.300 -0.017 0.000 1.148 219 P CA 1.275 64.362 63.100 -0.022 0.000 0.834 219 P CB 0.235 31.925 31.700 -0.018 0.000 0.783 220 N N -1.117 117.575 118.700 -0.014 0.000 2.443 220 N HA -0.086 4.654 4.740 -0.000 0.000 0.184 220 N C 1.211 176.714 175.510 -0.010 0.000 1.037 220 N CA 0.743 53.787 53.050 -0.010 0.000 0.896 220 N CB -0.655 37.829 38.487 -0.006 0.000 0.959 220 N HN 0.118 nan 8.380 nan 0.000 0.442 221 L N -0.675 120.538 121.223 -0.016 0.000 2.592 221 L HA 0.153 4.493 4.340 -0.000 0.000 0.227 221 L C 0.448 177.307 176.870 -0.019 0.000 1.127 221 L CA -0.309 54.520 54.840 -0.018 0.000 0.884 221 L CB -0.083 41.958 42.059 -0.029 0.000 1.065 221 L HN -0.033 nan 8.230 nan 0.000 0.457 222 K N 1.554 121.943 120.400 -0.019 0.000 2.441 222 K HA 0.020 4.340 4.320 -0.000 0.000 0.273 222 K C 1.177 177.769 176.600 -0.014 0.000 1.090 222 K CA 1.051 57.327 56.287 -0.018 0.000 1.158 222 K CB -0.284 32.206 32.500 -0.016 0.000 0.847 222 K HN 0.277 nan 8.250 nan 0.000 0.483 223 G N 3.775 112.566 108.800 -0.015 0.000 2.155 223 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.257 223 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.257 223 G C 0.604 175.498 174.900 -0.010 0.000 0.983 223 G CA 0.817 45.910 45.100 -0.012 0.000 0.676 223 G HN 0.684 nan 8.290 nan 0.000 0.528 224 K N -1.030 119.363 120.400 -0.011 0.000 2.354 224 K HA 0.427 4.747 4.320 -0.000 0.000 0.194 224 K C 0.873 177.467 176.600 -0.009 0.000 1.045 224 K CA 0.306 56.588 56.287 -0.007 0.000 1.026 224 K CB 0.476 32.973 32.500 -0.005 0.000 0.866 224 K HN 0.415 nan 8.250 nan 0.000 0.530 225 L N 0.329 121.543 121.223 -0.015 0.000 2.333 225 L HA 0.446 4.786 4.340 -0.000 0.000 0.263 225 L C -0.691 176.168 176.870 -0.017 0.000 1.014 225 L CA -1.161 53.669 54.840 -0.018 0.000 0.820 225 L CB 1.750 43.791 42.059 -0.029 0.000 1.352 225 L HN -0.085 nan 8.230 nan 0.000 0.421 226 N N -0.389 118.303 118.700 -0.015 0.000 2.708 226 N HA 0.834 5.574 4.740 -0.000 0.000 0.257 226 N C -1.198 174.305 175.510 -0.011 0.000 1.373 226 N CA 0.052 53.094 53.050 -0.013 0.000 0.843 226 N CB 2.755 41.236 38.487 -0.009 0.000 1.503 226 N HN 0.839 nan 8.380 nan 0.000 0.504 227 G N -0.305 108.489 108.800 -0.010 0.000 2.430 227 G HA2 0.554 4.514 3.960 -0.000 0.000 0.300 227 G HA3 0.554 4.514 3.960 -0.000 0.000 0.300 227 G C -1.546 173.352 174.900 -0.004 0.000 1.330 227 G CA -0.340 44.756 45.100 -0.005 0.000 0.813 227 G HN 0.782 nan 8.290 nan 0.000 0.487 228 I N -3.189 117.382 120.570 0.002 0.000 3.279 228 I HA 0.962 5.132 4.170 -0.000 0.000 0.315 228 I C -0.301 175.823 176.117 0.012 0.000 1.187 228 I CA -1.592 59.709 61.300 0.001 0.000 0.953 228 I CB 2.067 40.066 38.000 -0.001 0.000 1.279 228 I HN 1.108 nan 8.210 nan 0.000 0.465 229 A N 2.731 125.556 122.820 0.008 0.000 2.401 229 A HA 0.884 5.204 4.320 -0.000 0.000 0.310 229 A C -1.169 176.427 177.584 0.019 0.000 1.075 229 A CA -0.653 51.398 52.037 0.024 0.000 0.746 229 A CB 1.644 20.646 19.000 0.004 0.000 1.277 229 A HN 0.708 nan 8.150 nan 0.000 0.425 230 L N 3.111 124.359 121.223 0.042 0.000 2.388 230 L HA 0.389 4.729 4.340 -0.000 0.000 0.267 230 L C -0.196 176.712 176.870 0.062 0.000 0.995 230 L CA -0.786 54.075 54.840 0.036 0.000 0.864 230 L CB 1.178 43.254 42.059 0.029 0.000 1.216 230 L HN 0.639 nan 8.230 nan 0.000 0.430 231 R N 2.531 123.064 120.500 0.055 0.000 2.442 231 R HA 0.462 4.802 4.340 -0.000 0.000 0.291 231 R C -0.239 176.120 176.300 0.098 0.000 1.069 231 R CA -0.173 55.982 56.100 0.091 0.000 1.022 231 R CB 1.478 31.819 30.300 0.068 0.000 0.976 231 R HN 0.452 nan 8.270 nan 0.000 0.443 232 V N 0.390 120.377 119.914 0.121 0.000 3.126 232 V HA 0.519 4.639 4.120 -0.000 0.000 0.314 232 V C -2.399 173.806 176.094 0.185 0.000 1.138 232 V CA -2.678 59.691 62.300 0.116 0.000 1.034 232 V CB 2.350 34.217 31.823 0.074 0.000 1.075 232 V HN 0.435 nan 8.190 nan 0.000 0.442 233 P HA 0.151 nan 4.420 nan 0.000 0.251 233 P C -0.198 177.216 177.300 0.190 0.000 1.624 233 P CA 0.714 63.987 63.100 0.290 0.000 0.907 233 P CB -0.920 30.886 31.700 0.177 0.000 1.867 234 T N -3.722 110.807 114.554 -0.043 0.000 2.876 234 T HA 0.414 4.764 4.350 -0.000 0.000 0.289 234 T C -2.273 171.977 174.700 -0.749 0.000 1.014 234 T CA -2.466 59.500 62.100 -0.223 0.000 0.986 234 T CB 2.505 71.301 68.868 -0.120 0.000 1.021 234 T HN -0.178 nan 8.240 nan 0.000 0.458 235 P HA 0.103 nan 4.420 nan 0.000 0.231 235 P C -0.005 177.067 177.300 -0.379 0.000 1.168 235 P CA 0.562 63.244 63.100 -0.698 0.000 0.779 235 P CB 0.114 31.682 31.700 -0.221 0.000 0.844 236 N N -1.740 116.798 118.700 -0.270 0.000 3.043 236 N HA 0.307 5.047 4.740 -0.000 0.000 0.243 236 N C -1.958 173.454 175.510 -0.162 0.000 1.347 236 N CA -0.342 52.602 53.050 -0.176 0.000 0.896 236 N CB 1.078 39.510 38.487 -0.092 0.000 1.501 236 N HN -0.280 nan 8.380 nan 0.000 0.504 237 V N 0.336 120.140 119.914 -0.183 0.000 3.264 237 V HA -0.068 4.052 4.120 -0.000 0.000 0.470 237 V C -0.803 175.120 176.094 -0.285 0.000 0.682 237 V CA 0.275 62.473 62.300 -0.170 0.000 2.011 237 V CB -1.357 30.443 31.823 -0.039 0.000 2.470 237 V HN 0.798 nan 8.190 nan 0.000 0.498 238 S N 2.624 117.990 115.700 -0.556 0.000 2.667 238 S HA 0.923 5.393 4.470 -0.000 0.000 0.292 238 S C -0.581 173.733 174.600 -0.478 0.000 1.126 238 S CA -0.335 57.459 58.200 -0.677 0.000 0.881 238 S CB 2.614 65.049 63.200 -1.274 0.000 1.132 238 S HN 1.565 nan 8.310 nan 0.000 0.492 239 V N 1.228 120.991 119.914 -0.251 0.000 2.841 239 V HA 0.788 4.908 4.120 -0.000 0.000 0.310 239 V C -1.165 174.925 176.094 -0.007 0.000 1.090 239 V CA -0.575 61.592 62.300 -0.222 0.000 0.930 239 V CB 1.932 33.277 31.823 -0.796 0.000 1.014 239 V HN 0.721 nan 8.190 nan 0.000 0.425 240 V N 4.981 124.916 119.914 0.036 0.000 2.513 240 V HA 0.691 4.811 4.120 -0.000 0.000 0.299 240 V C -1.051 175.017 176.094 -0.043 0.000 1.035 240 V CA -0.249 62.081 62.300 0.051 0.000 0.889 240 V CB 1.966 33.846 31.823 0.094 0.000 0.988 240 V HN 1.039 nan 8.190 nan 0.000 0.440 241 D N 5.443 125.829 120.400 -0.022 0.000 2.461 241 D HA 0.361 5.001 4.640 -0.000 0.000 0.240 241 D C -0.998 175.316 176.300 0.024 0.000 1.094 241 D CA -0.232 53.748 54.000 -0.034 0.000 0.868 241 D CB 1.384 42.151 40.800 -0.054 0.000 1.062 241 D HN 0.525 nan 8.370 nan 0.000 0.530 242 L N 4.355 125.623 121.223 0.074 0.000 2.307 242 L HA 0.617 4.957 4.340 -0.000 0.000 0.284 242 L C -1.424 175.495 176.870 0.082 0.000 1.023 242 L CA -0.556 54.348 54.840 0.106 0.000 0.810 242 L CB 1.722 43.917 42.059 0.227 0.000 1.231 242 L HN 0.181 nan 8.230 nan 0.000 0.423 243 V N 5.958 125.903 119.914 0.053 0.000 2.444 243 V HA 0.696 4.816 4.120 -0.000 0.000 0.294 243 V C -0.550 175.567 176.094 0.037 0.000 1.022 243 V CA -0.470 61.852 62.300 0.038 0.000 0.850 243 V CB 1.745 33.578 31.823 0.018 0.000 0.992 243 V HN 0.690 nan 8.190 nan 0.000 0.426 244 V N 2.098 122.036 119.914 0.040 0.000 3.007 244 V HA 0.673 4.793 4.120 -0.000 0.000 0.311 244 V C -0.752 175.354 176.094 0.020 0.000 1.120 244 V CA -0.824 61.497 62.300 0.035 0.000 0.980 244 V CB 1.913 33.770 31.823 0.057 0.000 1.033 244 V HN 0.867 nan 8.190 nan 0.000 0.429 245 Q N 1.980 121.791 119.800 0.018 0.000 2.290 245 Q HA 0.702 5.042 4.340 -0.000 0.000 0.259 245 Q C -0.636 175.377 176.000 0.023 0.000 0.941 245 Q CA -0.615 55.195 55.803 0.012 0.000 0.912 245 Q CB 1.923 30.668 28.738 0.012 0.000 1.244 245 Q HN 1.138 nan 8.270 nan 0.000 0.441 246 V N 0.884 120.809 119.914 0.019 0.000 2.975 246 V HA 0.484 4.604 4.120 -0.000 0.000 0.318 246 V C 0.520 176.646 176.094 0.054 0.000 1.077 246 V CA -0.434 61.897 62.300 0.051 0.000 1.000 246 V CB 1.670 33.531 31.823 0.064 0.000 1.066 246 V HN 0.868 nan 8.190 nan 0.000 0.452 247 S N 0.202 115.948 115.700 0.077 0.000 2.377 247 S HA 0.091 4.561 4.470 -0.000 0.000 0.223 247 S C 0.795 175.440 174.600 0.074 0.000 1.030 247 S CA 0.803 59.041 58.200 0.063 0.000 0.970 247 S CB -0.253 62.981 63.200 0.056 0.000 0.830 247 S HN 0.764 nan 8.310 nan 0.000 0.473 248 K N 2.387 122.859 120.400 0.121 0.000 2.227 248 K HA 0.268 4.588 4.320 -0.000 0.000 0.280 248 K C -0.496 176.174 176.600 0.116 0.000 1.041 248 K CA -0.171 56.198 56.287 0.138 0.000 0.905 248 K CB 0.954 33.578 32.500 0.207 0.000 1.068 248 K HN 0.145 nan 8.250 nan 0.000 0.470 249 K N 1.437 121.886 120.400 0.081 0.000 2.436 249 K HA 0.020 4.340 4.320 -0.000 0.000 0.275 249 K C 0.458 177.096 176.600 0.063 0.000 0.999 249 K CA 0.601 56.920 56.287 0.053 0.000 0.980 249 K CB 0.753 33.289 32.500 0.061 0.000 0.919 249 K HN 0.584 nan 8.250 nan 0.000 0.484 250 T N 1.251 115.804 114.554 -0.001 0.000 2.626 250 T HA 0.684 5.034 4.350 -0.000 0.000 0.299 250 T C -1.941 172.822 174.700 0.104 0.000 1.181 250 T CA -0.817 61.257 62.100 -0.044 0.000 1.053 250 T CB 0.616 69.164 68.868 -0.534 0.000 1.566 250 T HN 0.452 nan 8.240 nan 0.000 0.486 251 F N -1.108 118.750 119.950 -0.155 0.000 2.686 251 F HA 0.852 5.379 4.527 -0.000 0.000 0.311 251 F C 1.015 176.744 175.800 -0.118 0.000 1.128 251 F CA -0.727 57.207 58.000 -0.109 0.000 0.946 251 F CB 0.353 39.320 39.000 -0.056 0.000 1.336 251 F HN 0.643 nan 8.300 nan 0.000 0.457 252 A N 0.421 123.274 122.820 0.055 0.000 1.903 252 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 252 A C 1.722 179.261 177.584 -0.075 0.000 1.191 252 A CA 2.547 54.570 52.037 -0.024 0.000 0.638 252 A CB -1.044 17.983 19.000 0.045 0.000 0.823 252 A HN 0.906 nan 8.150 nan 0.000 0.451 253 E N -0.746 119.463 120.200 0.015 0.000 2.204 253 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 253 E C 1.937 178.403 176.600 -0.225 0.000 0.989 253 E CA 1.126 57.518 56.400 -0.013 0.000 0.824 253 E CB -0.132 29.675 29.700 0.180 0.000 0.756 253 E HN 0.835 nan 8.360 nan 0.000 0.477 254 E N 0.210 120.001 120.200 -0.680 0.000 2.072 254 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 254 E C 1.840 178.246 176.600 -0.323 0.000 0.982 254 E CA 0.868 56.882 56.400 -0.643 0.000 0.803 254 E CB 0.204 29.212 29.700 -1.153 0.000 0.755 254 E HN 0.074 nan 8.360 nan 0.000 0.453 255 V N 1.589 121.266 119.914 -0.395 0.000 2.295 255 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 255 V C 1.898 177.741 176.094 -0.417 0.000 1.049 255 V CA 2.267 64.325 62.300 -0.402 0.000 1.024 255 V CB -0.777 30.784 31.823 -0.437 0.000 0.648 255 V HN 0.352 nan 8.190 nan 0.000 0.447 256 N N 0.200 118.799 118.700 -0.169 0.000 2.104 256 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 256 N C 1.896 177.416 175.510 0.016 0.000 1.024 256 N CA 1.258 54.325 53.050 0.028 0.000 0.853 256 N CB -0.302 38.221 38.487 0.060 0.000 1.008 256 N HN 0.504 nan 8.380 nan 0.000 0.424 257 A N 1.070 123.860 122.820 -0.049 0.000 1.933 257 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 257 A C 2.317 179.882 177.584 -0.031 0.000 1.175 257 A CA 1.570 53.594 52.037 -0.020 0.000 0.628 257 A CB -0.740 18.239 19.000 -0.035 0.000 0.814 257 A HN 0.355 nan 8.150 nan 0.000 0.444 258 A N -0.829 121.924 122.820 -0.113 0.000 1.902 258 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 258 A C 1.888 179.451 177.584 -0.035 0.000 1.181 258 A CA 1.626 53.583 52.037 -0.134 0.000 0.623 258 A CB -0.725 18.146 19.000 -0.215 0.000 0.818 258 A HN 0.440 nan 8.150 nan 0.000 0.443 259 F N 0.043 120.026 119.950 0.055 0.000 2.146 259 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 259 F C 2.536 178.358 175.800 0.037 0.000 1.096 259 F CA 1.117 59.146 58.000 0.048 0.000 1.275 259 F CB -0.658 38.354 39.000 0.021 0.000 1.008 259 F HN 0.144 nan 8.300 nan 0.000 0.480 260 R N 0.120 120.746 120.500 0.210 0.000 2.096 260 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 260 R C 2.051 178.408 176.300 0.095 0.000 1.127 260 R CA 1.197 57.375 56.100 0.130 0.000 0.968 260 R CB -0.468 29.887 30.300 0.092 0.000 0.861 260 R HN 0.244 nan 8.270 nan 0.000 0.440 261 E N 0.535 120.780 120.200 0.075 0.000 2.077 261 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 261 E C 2.065 178.701 176.600 0.061 0.000 0.989 261 E CA 1.306 57.736 56.400 0.050 0.000 0.800 261 E CB -0.079 29.633 29.700 0.020 0.000 0.746 261 E HN 0.184 nan 8.360 nan 0.000 0.452 262 S N 0.770 116.525 115.700 0.091 0.000 2.368 262 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 262 S C 2.095 176.749 174.600 0.090 0.000 1.029 262 S CA 0.945 59.202 58.200 0.095 0.000 0.988 262 S CB -0.170 63.114 63.200 0.141 0.000 0.838 262 S HN 0.397 nan 8.310 nan 0.000 0.462 263 A N 2.133 125.017 122.820 0.106 0.000 1.940 263 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 263 A C 1.583 179.207 177.584 0.067 0.000 1.176 263 A CA 1.721 53.810 52.037 0.087 0.000 0.631 263 A CB -0.517 18.540 19.000 0.094 0.000 0.814 263 A HN 0.406 nan 8.150 nan 0.000 0.446 264 D N -0.851 119.586 120.400 0.062 0.000 2.355 264 D HA 0.023 4.662 4.640 -0.000 0.000 0.218 264 D C 0.771 177.095 176.300 0.040 0.000 1.004 264 D CA 0.312 54.341 54.000 0.047 0.000 0.880 264 D CB 0.070 40.896 40.800 0.043 0.000 0.911 264 D HN 0.476 nan 8.370 nan 0.000 0.528 265 N N 0.344 119.070 118.700 0.043 0.000 2.289 265 N HA -0.061 4.679 4.740 -0.000 0.000 0.109 265 N C 1.516 177.047 175.510 0.036 0.000 1.647 265 N CA -0.189 52.882 53.050 0.035 0.000 1.181 265 N CB 0.015 38.520 38.487 0.029 0.000 1.080 265 N HN -0.047 nan 8.380 nan 0.000 0.310 266 E N 1.605 121.826 120.200 0.035 0.000 2.273 266 E HA -0.146 4.204 4.350 -0.000 0.000 0.198 266 E C 1.040 177.664 176.600 0.041 0.000 1.002 266 E CA 1.229 57.649 56.400 0.034 0.000 0.828 266 E CB -0.293 29.426 29.700 0.032 0.000 0.747 266 E HN 0.428 nan 8.360 nan 0.000 0.491 267 L N 0.877 122.131 121.223 0.051 0.000 2.910 267 L HA 0.237 4.577 4.340 -0.000 0.000 0.252 267 L C 0.878 177.780 176.870 0.055 0.000 1.195 267 L CA -0.453 54.421 54.840 0.056 0.000 1.003 267 L CB 0.185 42.289 42.059 0.075 0.000 1.328 267 L HN -0.066 nan 8.230 nan 0.000 0.540 268 K N 0.980 121.409 120.400 0.047 0.000 2.447 268 K HA 0.191 4.511 4.320 -0.000 0.000 0.281 268 K C 1.194 177.820 176.600 0.043 0.000 1.031 268 K CA 1.094 57.408 56.287 0.046 0.000 1.019 268 K CB 0.380 32.903 32.500 0.038 0.000 0.918 268 K HN 0.252 nan 8.250 nan 0.000 0.476 269 G N 3.842 112.671 108.800 0.049 0.000 2.195 269 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.246 269 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.246 269 G C 0.492 175.424 174.900 0.052 0.000 0.984 269 G CA 0.223 45.353 45.100 0.049 0.000 0.633 269 G HN 0.558 nan 8.290 nan 0.000 0.525 270 I N -0.990 119.612 120.570 0.053 0.000 3.443 270 I HA 0.461 4.631 4.170 -0.000 0.000 0.277 270 I C 0.836 176.993 176.117 0.066 0.000 1.169 270 I CA 0.398 61.731 61.300 0.054 0.000 1.419 270 I CB -0.382 37.644 38.000 0.044 0.000 1.331 270 I HN 0.239 nan 8.210 nan 0.000 0.458 271 L N -0.043 121.220 121.223 0.067 0.000 2.346 271 L HA 0.622 4.962 4.340 -0.000 0.000 0.274 271 L C -0.325 176.584 176.870 0.064 0.000 1.007 271 L CA -0.024 54.854 54.840 0.062 0.000 0.818 271 L CB 1.893 43.992 42.059 0.067 0.000 1.284 271 L HN 0.013 nan 8.230 nan 0.000 0.424 272 S N 2.675 118.408 115.700 0.055 0.000 2.595 272 S HA 0.884 5.354 4.470 -0.000 0.000 0.281 272 S C -1.720 172.912 174.600 0.053 0.000 1.117 272 S CA -0.521 57.722 58.200 0.072 0.000 0.873 272 S CB 1.727 64.989 63.200 0.103 0.000 1.108 272 S HN 0.457 nan 8.310 nan 0.000 0.477 273 V N 2.234 122.194 119.914 0.076 0.000 2.483 273 V HA 0.504 4.624 4.120 -0.000 0.000 0.297 273 V C -0.309 175.848 176.094 0.105 0.000 1.027 273 V CA -0.830 61.516 62.300 0.077 0.000 0.855 273 V CB 0.994 32.877 31.823 0.099 0.000 0.995 273 V HN 0.978 nan 8.190 nan 0.000 0.424 274 C N 4.301 123.682 119.300 0.135 0.000 2.303 274 C HA 0.525 4.985 4.460 -0.000 0.000 0.326 274 C C 0.862 175.934 174.990 0.138 0.000 1.285 274 C CA -0.399 58.718 59.018 0.163 0.000 1.675 274 C CB 0.361 28.276 27.740 0.292 0.000 2.289 274 C HN 0.931 nan 8.230 nan 0.000 0.512 275 D N 2.955 123.415 120.400 0.101 0.000 2.363 275 D HA 0.118 4.758 4.640 -0.000 0.000 0.214 275 D C 0.319 176.663 176.300 0.073 0.000 1.093 275 D CA 0.306 54.356 54.000 0.084 0.000 0.837 275 D CB 0.498 41.337 40.800 0.064 0.000 0.948 275 D HN 0.715 nan 8.370 nan 0.000 0.507 276 E N 1.710 121.954 120.200 0.074 0.000 2.248 276 E HA 0.253 4.603 4.350 -0.000 0.000 0.272 276 E C -2.226 174.414 176.600 0.068 0.000 1.008 276 E CA -1.878 54.549 56.400 0.045 0.000 0.856 276 E CB 1.607 31.307 29.700 0.000 0.000 1.120 276 E HN -0.096 nan 8.360 nan 0.000 0.397 277 P HA 0.156 nan 4.420 nan 0.000 0.238 277 P C -0.640 176.683 177.300 0.037 0.000 1.794 277 P CA 0.202 63.341 63.100 0.065 0.000 1.088 277 P CB -0.032 31.696 31.700 0.048 0.000 1.923 278 L N 2.095 123.346 121.223 0.047 0.000 2.440 278 L HA 0.670 5.010 4.340 -0.000 0.000 0.262 278 L C 0.985 177.840 176.870 -0.025 0.000 1.072 278 L CA -1.251 53.550 54.840 -0.066 0.000 0.798 278 L CB 1.226 43.127 42.059 -0.263 0.000 1.307 278 L HN 0.057 nan 8.230 nan 0.000 0.475 279 V N -3.584 116.222 119.914 -0.179 0.000 3.158 279 V HA 0.383 4.503 4.120 -0.000 0.000 0.311 279 V C 0.859 176.681 176.094 -0.452 0.000 1.181 279 V CA -0.039 62.146 62.300 -0.193 0.000 1.054 279 V CB 1.330 33.112 31.823 -0.069 0.000 1.085 279 V HN 0.893 nan 8.190 nan 0.000 0.446 280 S N 0.822 116.245 115.700 -0.461 0.000 2.372 280 S HA -0.275 4.195 4.470 -0.000 0.000 0.227 280 S C 1.720 176.207 174.600 -0.187 0.000 1.044 280 S CA 2.192 60.170 58.200 -0.371 0.000 1.050 280 S CB -1.009 62.203 63.200 0.020 0.000 0.901 280 S HN 1.002 nan 8.310 nan 0.000 0.447 281 I N 3.100 123.569 120.570 -0.168 0.000 2.335 281 I HA -0.174 3.996 4.170 -0.000 0.000 0.251 281 I C 1.330 177.308 176.117 -0.231 0.000 1.129 281 I CA 1.511 62.716 61.300 -0.157 0.000 1.402 281 I CB -0.443 37.481 38.000 -0.128 0.000 1.069 281 I HN 0.225 nan 8.210 nan 0.000 0.424 282 D N -0.407 119.770 120.400 -0.371 0.000 2.348 282 D HA -0.124 4.516 4.640 -0.000 0.000 0.216 282 D C 1.566 177.431 176.300 -0.725 0.000 0.970 282 D CA 1.085 54.752 54.000 -0.556 0.000 0.889 282 D CB -0.108 40.263 40.800 -0.715 0.000 0.912 282 D HN 0.382 nan 8.370 nan 0.000 0.524 283 F N 0.695 120.466 119.950 -0.297 0.000 2.727 283 F HA 0.176 4.703 4.527 -0.000 0.000 0.302 283 F C 1.116 176.842 175.800 -0.125 0.000 1.097 283 F CA -0.327 57.548 58.000 -0.209 0.000 1.330 283 F CB 0.117 38.972 39.000 -0.242 0.000 1.084 283 F HN -0.428 nan 8.300 nan 0.000 0.578 284 R N -0.640 119.823 120.500 -0.062 0.000 2.570 284 R HA 0.045 4.385 4.340 -0.000 0.000 0.277 284 R C 0.778 176.989 176.300 -0.148 0.000 1.039 284 R CA 0.344 56.396 56.100 -0.081 0.000 1.065 284 R CB 0.228 30.453 30.300 -0.126 0.000 0.964 284 R HN 0.288 nan 8.270 nan 0.000 0.428 285 C N 1.562 120.740 119.300 -0.203 0.000 4.417 285 C HA -0.142 4.318 4.460 -0.000 0.000 0.284 285 C C 0.797 175.688 174.990 -0.165 0.000 1.379 285 C CA 1.134 59.839 59.018 -0.522 0.000 1.918 285 C CB -2.698 24.640 27.740 -0.671 0.000 1.280 285 C HN 0.966 nan 8.230 nan 0.000 0.783 286 T N -2.153 112.459 114.554 0.098 0.000 2.856 286 T HA 0.389 4.739 4.350 -0.000 0.000 0.292 286 T C 0.733 175.636 174.700 0.339 0.000 0.980 286 T CA -0.178 62.031 62.100 0.182 0.000 1.091 286 T CB 1.264 70.259 68.868 0.211 0.000 0.936 286 T HN 0.291 nan 8.240 nan 0.000 0.503 287 D N 0.979 121.556 120.400 0.294 0.000 2.277 287 D HA 0.005 4.645 4.640 -0.000 0.000 0.208 287 D C 1.457 177.859 176.300 0.170 0.000 0.962 287 D CA 0.480 54.642 54.000 0.271 0.000 0.865 287 D CB -0.181 40.742 40.800 0.205 0.000 0.939 287 D HN 0.644 nan 8.370 nan 0.000 0.510 288 V N -0.859 119.154 119.914 0.165 0.000 3.237 288 V HA 0.117 4.237 4.120 -0.000 0.000 0.305 288 V C 1.381 177.564 176.094 0.148 0.000 1.096 288 V CA -0.235 62.145 62.300 0.132 0.000 1.130 288 V CB 1.238 33.138 31.823 0.129 0.000 1.048 288 V HN -0.169 nan 8.190 nan 0.000 0.484 289 S N 0.677 116.446 115.700 0.115 0.000 2.458 289 S HA 0.139 4.609 4.470 -0.000 0.000 0.223 289 S C 0.856 175.534 174.600 0.131 0.000 1.019 289 S CA 0.957 59.229 58.200 0.120 0.000 0.937 289 S CB 0.016 63.258 63.200 0.070 0.000 0.788 289 S HN 1.058 nan 8.310 nan 0.000 0.511 290 S N 0.434 116.202 115.700 0.113 0.000 2.543 290 S HA 0.532 5.002 4.470 -0.000 0.000 0.271 290 S C -1.450 173.185 174.600 0.059 0.000 1.148 290 S CA -0.532 57.725 58.200 0.096 0.000 0.914 290 S CB 1.744 65.004 63.200 0.100 0.000 1.096 290 S HN 0.055 nan 8.310 nan 0.000 0.471 291 T N 5.237 119.809 114.554 0.030 0.000 2.864 291 T HA 0.416 4.766 4.350 -0.000 0.000 0.299 291 T C -0.319 174.326 174.700 -0.090 0.000 1.011 291 T CA -0.518 61.593 62.100 0.017 0.000 0.975 291 T CB 0.399 69.341 68.868 0.124 0.000 0.962 291 T HN 0.541 nan 8.240 nan 0.000 0.448 292 I N 2.991 123.452 120.570 -0.182 0.000 2.556 292 I HA 0.107 4.277 4.170 -0.000 0.000 0.284 292 I C 0.846 176.923 176.117 -0.066 0.000 1.114 292 I CA -0.184 60.944 61.300 -0.288 0.000 1.418 292 I CB 0.389 38.150 38.000 -0.399 0.000 1.394 292 I HN 0.647 nan 8.210 nan 0.000 0.552 293 D N 5.043 125.402 120.400 -0.068 0.000 2.494 293 D HA 0.046 4.686 4.640 -0.000 0.000 0.217 293 D C 1.406 177.732 176.300 0.043 0.000 1.153 293 D CA -0.020 54.032 54.000 0.088 0.000 0.954 293 D CB 0.811 41.683 40.800 0.120 0.000 1.034 293 D HN 0.637 nan 8.370 nan 0.000 0.518 294 S N 1.622 117.362 115.700 0.068 0.000 2.389 294 S HA -0.275 4.195 4.470 -0.000 0.000 0.231 294 S C 1.935 176.573 174.600 0.063 0.000 1.052 294 S CA 1.694 59.937 58.200 0.072 0.000 1.053 294 S CB -0.271 62.981 63.200 0.087 0.000 0.886 294 S HN 0.325 nan 8.310 nan 0.000 0.456 295 S N 0.753 116.497 115.700 0.072 0.000 2.469 295 S HA 0.141 4.611 4.470 -0.000 0.000 0.238 295 S C 1.537 176.167 174.600 0.049 0.000 0.998 295 S CA 0.879 59.117 58.200 0.064 0.000 0.957 295 S CB -0.562 62.684 63.200 0.077 0.000 0.764 295 S HN 0.631 nan 8.310 nan 0.000 0.514 296 L N 0.806 122.050 121.223 0.036 0.000 2.585 296 L HA 0.172 4.512 4.340 -0.000 0.000 0.226 296 L C 0.610 177.477 176.870 -0.005 0.000 1.113 296 L CA -0.056 54.790 54.840 0.010 0.000 0.876 296 L CB -0.427 41.623 42.059 -0.015 0.000 1.072 296 L HN 0.135 nan 8.230 nan 0.000 0.468 297 T N 2.515 117.072 114.554 0.005 0.000 2.908 297 T HA 0.230 4.580 4.350 -0.000 0.000 0.301 297 T C 0.056 174.760 174.700 0.007 0.000 1.019 297 T CA 0.744 62.849 62.100 0.008 0.000 1.152 297 T CB 0.483 69.372 68.868 0.035 0.000 0.966 297 T HN 0.067 nan 8.240 nan 0.000 0.540 298 M N 2.468 122.067 119.600 -0.002 0.000 2.550 298 M HA 0.551 5.031 4.480 -0.000 0.000 0.292 298 M C -1.316 174.976 176.300 -0.014 0.000 1.221 298 M CA -1.045 54.254 55.300 -0.001 0.000 0.873 298 M CB 2.752 35.352 32.600 0.000 0.000 1.727 298 M HN 0.210 nan 8.290 nan 0.000 0.459 299 V N 2.497 122.406 119.914 -0.008 0.000 2.525 299 V HA 0.532 4.652 4.120 -0.000 0.000 0.299 299 V C -1.009 175.082 176.094 -0.004 0.000 1.034 299 V CA -0.531 61.757 62.300 -0.020 0.000 0.863 299 V CB 1.932 33.741 31.823 -0.024 0.000 0.999 299 V HN 0.864 nan 8.190 nan 0.000 0.423 300 M N 3.628 123.222 119.600 -0.009 0.000 2.364 300 M HA 0.735 5.215 4.480 -0.000 0.000 0.334 300 M C 0.835 177.133 176.300 -0.004 0.000 1.107 300 M CA 0.720 56.018 55.300 -0.003 0.000 0.988 300 M CB 1.362 33.961 32.600 -0.003 0.000 1.673 300 M HN 0.998 nan 8.290 nan 0.000 0.441 301 G N 3.121 111.921 108.800 -0.000 0.000 2.321 301 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.287 301 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.287 301 G C 0.321 175.222 174.900 0.002 0.000 1.018 301 G CA 0.651 45.751 45.100 0.000 0.000 0.855 301 G HN 1.012 nan 8.290 nan 0.000 0.507 302 D N -1.356 119.046 120.400 0.004 0.000 2.614 302 D HA -0.252 4.388 4.640 -0.000 0.000 0.182 302 D C 0.886 177.179 176.300 -0.012 0.000 1.067 302 D CA 2.128 56.134 54.000 0.009 0.000 1.053 302 D CB -1.155 39.656 40.800 0.018 0.000 1.117 302 D HN 0.849 nan 8.370 nan 0.000 0.438 303 D N -0.329 120.060 120.400 -0.018 0.000 2.539 303 D HA 0.155 4.795 4.640 -0.000 0.000 0.232 303 D C 0.475 176.755 176.300 -0.032 0.000 1.256 303 D CA -0.240 53.742 54.000 -0.030 0.000 0.810 303 D CB -0.281 40.516 40.800 -0.005 0.000 1.090 303 D HN 0.223 nan 8.370 nan 0.000 0.519 304 M N 2.111 121.695 119.600 -0.028 0.000 2.055 304 M HA 0.385 4.865 4.480 -0.000 0.000 0.346 304 M C -1.547 174.735 176.300 -0.031 0.000 1.074 304 M CA -0.601 54.687 55.300 -0.020 0.000 1.009 304 M CB 1.202 33.797 32.600 -0.009 0.000 1.423 304 M HN -0.269 nan 8.290 nan 0.000 0.410 305 V N 5.123 125.015 119.914 -0.036 0.000 2.439 305 V HA 0.441 4.561 4.120 -0.000 0.000 0.282 305 V C -0.219 175.879 176.094 0.007 0.000 1.039 305 V CA -0.631 61.645 62.300 -0.040 0.000 0.913 305 V CB 1.575 33.350 31.823 -0.080 0.000 0.983 305 V HN 0.721 nan 8.190 nan 0.000 0.460 306 K N 3.787 124.190 120.400 0.005 0.000 2.413 306 K HA 0.732 5.052 4.320 -0.000 0.000 0.257 306 K C -1.760 174.847 176.600 0.011 0.000 0.946 306 K CA -0.436 55.859 56.287 0.014 0.000 0.823 306 K CB 1.940 34.439 32.500 -0.003 0.000 1.109 306 K HN 0.511 nan 8.250 nan 0.000 0.427 307 V N 5.484 125.407 119.914 0.016 0.000 2.656 307 V HA 0.461 4.581 4.120 -0.000 0.000 0.307 307 V C -0.515 175.475 176.094 -0.173 0.000 1.051 307 V CA -1.010 61.247 62.300 -0.073 0.000 0.893 307 V CB 1.781 33.548 31.823 -0.094 0.000 0.999 307 V HN 0.675 nan 8.190 nan 0.000 0.426 308 I N 3.836 124.253 120.570 -0.256 0.000 2.362 308 I HA 0.759 4.929 4.170 -0.000 0.000 0.289 308 I C 0.252 176.084 176.117 -0.474 0.000 0.994 308 I CA -0.372 60.727 61.300 -0.335 0.000 1.158 308 I CB 1.373 39.182 38.000 -0.318 0.000 1.315 308 I HN 0.742 nan 8.210 nan 0.000 0.451 309 A N 6.599 129.130 122.820 -0.482 0.000 2.374 309 A HA 0.729 5.049 4.320 -0.000 0.000 0.305 309 A C -1.563 175.830 177.584 -0.318 0.000 1.053 309 A CA -0.525 51.252 52.037 -0.432 0.000 0.726 309 A CB 0.820 19.564 19.000 -0.427 0.000 1.229 309 A HN 0.639 nan 8.150 nan 0.000 0.431 310 W N 0.942 122.083 121.300 -0.264 0.000 2.375 310 W HA 0.628 5.288 4.660 -0.000 0.000 0.336 310 W C -0.361 176.165 176.519 0.012 0.000 1.160 310 W CA 0.323 57.491 57.345 -0.296 0.000 1.266 310 W CB 1.069 29.904 29.460 -1.041 0.000 1.195 310 W HN 0.702 nan 8.180 nan 0.000 0.599 311 Y N -0.746 119.616 120.300 0.104 0.000 2.474 311 Y HA 0.246 4.796 4.550 -0.000 0.000 0.326 311 Y C -1.211 174.754 175.900 0.108 0.000 1.160 311 Y CA -2.156 56.003 58.100 0.099 0.000 1.056 311 Y CB 0.674 39.178 38.460 0.073 0.000 1.330 311 Y HN 0.357 nan 8.280 nan 0.000 0.447 312 D N 4.094 124.620 120.400 0.210 0.000 2.453 312 D HA 0.047 4.687 4.640 -0.000 0.000 0.223 312 D C 0.641 177.040 176.300 0.165 0.000 1.183 312 D CA 0.071 54.151 54.000 0.132 0.000 0.933 312 D CB 0.466 41.406 40.800 0.233 0.000 1.038 312 D HN 0.843 nan 8.370 nan 0.000 0.513 313 N N 3.355 122.053 118.700 -0.004 0.000 2.258 313 N HA -0.221 4.519 4.740 -0.000 0.000 0.187 313 N C 0.850 176.463 175.510 0.172 0.000 1.012 313 N CA 1.137 54.250 53.050 0.105 0.000 0.870 313 N CB 0.088 38.522 38.487 -0.088 0.000 0.977 313 N HN 0.558 nan 8.380 nan 0.000 0.434 314 E N -0.161 120.132 120.200 0.155 0.000 2.035 314 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 314 E C 1.767 178.523 176.600 0.260 0.000 0.966 314 E CA 0.191 56.705 56.400 0.191 0.000 0.823 314 E CB -0.300 29.492 29.700 0.152 0.000 0.791 314 E HN 0.359 nan 8.360 nan 0.000 0.459 315 W N 1.790 123.142 121.300 0.085 0.000 2.379 315 W HA -0.063 4.597 4.660 -0.000 0.000 0.307 315 W C 2.002 178.583 176.519 0.103 0.000 1.200 315 W CA 1.863 59.252 57.345 0.074 0.000 1.297 315 W CB -0.353 29.129 29.460 0.036 0.000 1.140 315 W HN 0.114 nan 8.180 nan 0.000 0.507 316 G N -0.314 108.672 108.800 0.310 0.000 2.421 316 G HA2 -0.396 3.563 3.960 -0.000 0.000 0.216 316 G HA3 -0.396 3.563 3.960 -0.000 0.000 0.216 316 G C 1.336 176.308 174.900 0.120 0.000 1.171 316 G CA 1.221 46.449 45.100 0.214 0.000 0.775 316 G HN 0.402 nan 8.290 nan 0.000 0.543 317 Y N 2.059 122.405 120.300 0.077 0.000 2.181 317 Y HA -0.130 4.420 4.550 -0.000 0.000 0.288 317 Y C 3.082 178.977 175.900 -0.007 0.000 1.146 317 Y CA 1.781 59.912 58.100 0.052 0.000 1.164 317 Y CB -0.216 38.298 38.460 0.090 0.000 0.982 317 Y HN 0.223 nan 8.280 nan 0.000 0.515 318 S N 0.167 115.857 115.700 -0.016 0.000 2.382 318 S HA -0.217 4.253 4.470 -0.000 0.000 0.228 318 S C 1.814 176.267 174.600 -0.244 0.000 1.027 318 S CA 1.313 59.440 58.200 -0.121 0.000 0.991 318 S CB -0.276 62.847 63.200 -0.128 0.000 0.823 318 S HN 0.543 nan 8.310 nan 0.000 0.469 319 Q N 0.582 120.174 119.800 -0.346 0.000 2.170 319 Q HA 0.026 4.366 4.340 -0.000 0.000 0.203 319 Q C 2.093 177.973 176.000 -0.199 0.000 0.976 319 Q CA 0.834 56.451 55.803 -0.310 0.000 0.858 319 Q CB -0.197 28.375 28.738 -0.277 0.000 0.907 319 Q HN 0.344 nan 8.270 nan 0.000 0.433 320 R N -0.021 120.348 120.500 -0.218 0.000 2.148 320 R HA -0.003 4.337 4.340 -0.000 0.000 0.223 320 R C 2.242 178.392 176.300 -0.250 0.000 1.088 320 R CA 0.420 56.390 56.100 -0.217 0.000 0.985 320 R CB -0.657 29.496 30.300 -0.245 0.000 0.880 320 R HN 0.127 nan 8.270 nan 0.000 0.451 321 V N 0.379 120.116 119.914 -0.296 0.000 2.379 321 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 321 V C 2.481 178.572 176.094 -0.005 0.000 1.044 321 V CA 1.247 63.426 62.300 -0.201 0.000 1.036 321 V CB -0.382 31.338 31.823 -0.172 0.000 0.664 321 V HN -0.019 nan 8.190 nan 0.000 0.453 322 V N 0.276 120.231 119.914 0.069 0.000 2.343 322 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 322 V C 2.296 178.375 176.094 -0.024 0.000 1.051 322 V CA 2.141 64.485 62.300 0.073 0.000 1.036 322 V CB -0.688 31.063 31.823 -0.121 0.000 0.654 322 V HN 0.556 nan 8.190 nan 0.000 0.451 323 D N -0.135 120.221 120.400 -0.073 0.000 2.117 323 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 323 D C 1.963 178.206 176.300 -0.095 0.000 0.987 323 D CA 1.122 55.076 54.000 -0.077 0.000 0.829 323 D CB -0.254 40.499 40.800 -0.078 0.000 0.961 323 D HN 0.341 nan 8.370 nan 0.000 0.460 324 L N 0.871 122.021 121.223 -0.121 0.000 2.093 324 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 324 L C 2.099 178.853 176.870 -0.194 0.000 1.085 324 L CA 1.467 56.197 54.840 -0.183 0.000 0.755 324 L CB -0.762 41.187 42.059 -0.184 0.000 0.904 324 L HN -0.047 nan 8.230 nan 0.000 0.435 325 A N -0.828 121.928 122.820 -0.107 0.000 1.902 325 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 325 A C 1.959 179.515 177.584 -0.046 0.000 1.181 325 A CA 1.857 53.855 52.037 -0.063 0.000 0.623 325 A CB -0.869 18.155 19.000 0.039 0.000 0.818 325 A HN 0.493 nan 8.150 nan 0.000 0.443 326 D N -0.036 120.339 120.400 -0.042 0.000 2.123 326 D HA -0.124 4.516 4.640 -0.000 0.000 0.196 326 D C 1.743 178.027 176.300 -0.026 0.000 0.992 326 D CA 1.219 55.201 54.000 -0.030 0.000 0.833 326 D CB -0.249 40.529 40.800 -0.036 0.000 0.954 326 D HN 0.520 nan 8.370 nan 0.000 0.455 327 I N 0.031 120.555 120.570 -0.076 0.000 2.179 327 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 327 I C 2.186 178.280 176.117 -0.038 0.000 1.088 327 I CA 0.637 61.888 61.300 -0.080 0.000 1.357 327 I CB -0.212 37.675 38.000 -0.190 0.000 1.051 327 I HN -0.055 nan 8.210 nan 0.000 0.409 328 V N 1.066 120.895 119.914 -0.142 0.000 2.469 328 V HA -0.310 3.810 4.120 -0.000 0.000 0.251 328 V C 2.594 178.885 176.094 0.328 0.000 1.064 328 V CA 2.005 64.325 62.300 0.033 0.000 1.066 328 V CB -1.013 30.791 31.823 -0.031 0.000 0.667 328 V HN 0.500 nan 8.190 nan 0.000 0.461 329 A N 0.389 123.324 122.820 0.192 0.000 1.843 329 A HA -0.143 4.177 4.320 -0.000 0.000 0.213 329 A C 2.039 179.749 177.584 0.211 0.000 1.202 329 A CA 1.482 53.631 52.037 0.187 0.000 0.607 329 A CB -0.648 18.372 19.000 0.034 0.000 0.847 329 A HN 0.553 nan 8.150 nan 0.000 0.445 330 N N -0.198 118.580 118.700 0.130 0.000 2.348 330 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 330 N C 1.118 176.720 175.510 0.154 0.000 1.019 330 N CA 1.268 54.385 53.050 0.111 0.000 0.880 330 N CB -0.122 38.403 38.487 0.063 0.000 0.965 330 N HN 0.571 nan 8.380 nan 0.000 0.437 331 K N -0.150 120.384 120.400 0.224 0.000 2.593 331 K HA 0.020 4.340 4.320 -0.000 0.000 0.208 331 K C -0.586 176.190 176.600 0.294 0.000 1.051 331 K CA -0.410 56.011 56.287 0.223 0.000 1.111 331 K CB 0.250 32.901 32.500 0.253 0.000 0.849 331 K HN 0.061 nan 8.250 nan 0.000 0.479 332 W N 2.562 123.951 121.300 0.149 0.000 2.311 332 W HA 0.194 4.854 4.660 -0.000 0.000 0.310 332 W C -0.595 175.869 176.519 -0.092 0.000 1.274 332 W CA 0.124 57.581 57.345 0.187 0.000 1.215 332 W CB 1.008 30.568 29.460 0.166 0.000 1.227 332 W HN 0.207 nan 8.180 nan 0.000 0.523 333 Q N 0.000 119.397 119.800 -0.671 0.000 2.315 333 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 333 Q CA 0.000 55.513 55.803 -0.483 0.000 1.022 333 Q CB 0.000 28.507 28.738 -0.385 0.000 1.108 333 Q HN 0.000 nan 8.270 nan 0.000 0.481