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 2guw_1_C DATA FIRST_RESID 8 DATA SEQUENCE LTPEQALDRL EELYEQSVNA LREAIADYVD NGTLPDPHAR LNGLFVYPSL DATA SEQUENCE SVXXXXXXXX XXXXXXXXXX XXXXXXTTTV TRPALFRAYL LEQLNLVYHD DATA SEQUENCE YGAHIAVEAS HHEIPYPYVI DGSALTLDRS MSAGLTRHFP TTEXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXFDAR RVDFSLARLR HYTGTPVEHF QPFVLFTNYT DATA SEQUENCE RYVDEFVRWG CSQILDPDSP YIALSCAGGI WITAETEAXX XXXXDLAWKK DATA SEQUENCE HQMPAWHLVT ADGQGITLVN IGVGPSNAKT ICDHLAVLRP DVWLMIGHCG DATA SEQUENCE GLRESQAIGD YVLAHAYLRD DHVLDAVLPP DIPIPSIAEV QRALYDATKA DATA SEQUENCE VSGMPGEEVK QRLRTGTVVT TDDRNWELRY SASALRFNLS RAVAIDMESA DATA SEQUENCE TIAAQGYRFR VPYGTLLCVS DKPLHGEXXX XXXXXXXXXX AISEHLQIGI DATA SEQUENCE RAIDLLRAEG 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.786 176.870 -0.140 0.000 1.165 8 L CA 0.000 54.836 54.840 -0.008 0.000 0.813 8 L CB 0.000 42.123 42.059 0.107 0.000 0.961 9 T N 1.093 115.565 114.554 -0.137 0.000 2.874 9 T HA 0.390 4.768 4.350 0.047 0.000 0.321 9 T C -2.505 172.061 174.700 -0.222 0.000 1.075 9 T CA -1.276 60.713 62.100 -0.185 0.000 0.966 9 T CB 1.292 70.131 68.868 -0.047 0.000 1.001 9 T HN -0.231 nan 8.240 nan 0.000 0.476 10 P HA 0.133 nan 4.420 nan 0.000 0.248 10 P C 0.377 177.616 177.300 -0.101 0.000 1.550 10 P CA 0.746 63.695 63.100 -0.252 0.000 1.252 10 P CB 0.232 31.736 31.700 -0.327 0.000 1.869 11 E N 1.808 121.967 120.200 -0.068 0.000 2.115 11 E HA -0.140 4.238 4.350 0.047 0.000 0.278 11 E C 1.321 177.913 176.600 -0.014 0.000 1.063 11 E CA 0.366 56.752 56.400 -0.024 0.000 2.054 11 E CB -0.968 28.732 29.700 -0.000 0.000 2.945 11 E HN 0.157 nan 8.360 nan 0.000 1.097 12 Q N 1.377 121.170 119.800 -0.011 0.000 2.124 12 Q HA 0.049 4.417 4.340 0.047 0.000 0.202 12 Q C 1.849 177.847 176.000 -0.004 0.000 0.977 12 Q CA 1.831 57.633 55.803 -0.001 0.000 0.850 12 Q CB -0.376 28.363 28.738 0.002 0.000 0.901 12 Q HN 0.300 nan 8.270 nan 0.000 0.429 13 A N 1.749 124.556 122.820 -0.021 0.000 1.948 13 A HA -0.131 4.217 4.320 0.047 0.000 0.220 13 A C 2.589 180.171 177.584 -0.003 0.000 1.177 13 A CA 2.465 54.490 52.037 -0.020 0.000 0.636 13 A CB -1.270 17.699 19.000 -0.051 0.000 0.815 13 A HN 0.529 nan 8.150 nan 0.000 0.449 14 L N -1.284 119.936 121.223 -0.005 0.000 2.217 14 L HA -0.043 4.325 4.340 0.047 0.000 0.211 14 L C 2.235 179.122 176.870 0.028 0.000 1.107 14 L CA 2.608 57.455 54.840 0.012 0.000 0.783 14 L CB -1.152 40.911 42.059 0.008 0.000 0.919 14 L HN 0.572 nan 8.230 nan 0.000 0.442 15 D N -1.305 119.109 120.400 0.023 0.000 2.249 15 D HA -0.129 4.539 4.640 0.047 0.000 0.205 15 D C 2.314 178.636 176.300 0.037 0.000 0.962 15 D CA 0.359 54.378 54.000 0.032 0.000 0.860 15 D CB 0.167 40.982 40.800 0.025 0.000 0.955 15 D HN 0.384 nan 8.370 nan 0.000 0.505 16 R N 0.894 121.412 120.500 0.029 0.000 2.062 16 R HA -0.119 4.249 4.340 0.047 0.000 0.231 16 R C 2.454 178.782 176.300 0.048 0.000 1.136 16 R CA 1.259 57.378 56.100 0.031 0.000 0.948 16 R CB -1.137 29.175 30.300 0.020 0.000 0.845 16 R HN 0.251 nan 8.270 nan 0.000 0.430 17 L N 1.089 122.343 121.223 0.051 0.000 2.083 17 L HA -0.081 4.287 4.340 0.047 0.000 0.209 17 L C 2.364 179.296 176.870 0.103 0.000 1.083 17 L CA 2.648 57.532 54.840 0.074 0.000 0.752 17 L CB -1.398 40.700 42.059 0.066 0.000 0.899 17 L HN 0.428 nan 8.230 nan 0.000 0.433 18 E N -0.082 120.170 120.200 0.087 0.000 2.160 18 E HA -0.230 4.148 4.350 0.047 0.000 0.195 18 E C 2.339 179.019 176.600 0.133 0.000 0.991 18 E CA 1.797 58.263 56.400 0.109 0.000 0.810 18 E CB 0.047 29.793 29.700 0.076 0.000 0.742 18 E HN 0.796 nan 8.360 nan 0.000 0.466 19 E N 0.939 121.195 120.200 0.093 0.000 2.046 19 E HA -0.122 4.256 4.350 0.047 0.000 0.190 19 E C 1.988 178.637 176.600 0.082 0.000 0.982 19 E CA 0.996 57.439 56.400 0.073 0.000 0.800 19 E CB -0.703 29.025 29.700 0.047 0.000 0.756 19 E HN 0.145 nan 8.360 nan 0.000 0.449 20 L N -0.199 121.080 121.223 0.093 0.000 2.353 20 L HA -0.103 4.265 4.340 0.047 0.000 0.220 20 L C 2.436 179.389 176.870 0.138 0.000 1.133 20 L CA 1.595 56.491 54.840 0.093 0.000 0.798 20 L CB -1.065 41.050 42.059 0.093 0.000 0.922 20 L HN 0.547 nan 8.230 nan 0.000 0.445 21 Y N 1.625 121.943 120.300 0.030 0.000 2.153 21 Y HA -0.186 4.392 4.550 0.046 0.000 0.289 21 Y C 2.697 178.599 175.900 0.003 0.000 1.119 21 Y CA 2.103 60.215 58.100 0.018 0.000 1.116 21 Y CB -0.451 38.030 38.460 0.034 0.000 1.004 21 Y HN 0.245 nan 8.280 nan 0.000 0.501 22 E N 0.244 120.411 120.200 -0.055 0.000 2.204 22 E HA -0.260 4.118 4.350 0.047 0.000 0.195 22 E C 1.931 178.474 176.600 -0.096 0.000 0.990 22 E CA 1.390 57.707 56.400 -0.138 0.000 0.821 22 E CB -0.992 28.691 29.700 -0.028 0.000 0.750 22 E HN 0.598 nan 8.360 nan 0.000 0.477 23 Q N -0.082 119.696 119.800 -0.036 0.000 2.364 23 Q HA -0.052 4.316 4.340 0.047 0.000 0.209 23 Q C 1.835 177.822 176.000 -0.021 0.000 0.977 23 Q CA 1.877 57.669 55.803 -0.019 0.000 0.885 23 Q CB -0.102 28.638 28.738 0.004 0.000 0.941 23 Q HN 0.506 nan 8.270 nan 0.000 0.464 24 S N -2.329 113.340 115.700 -0.052 0.000 2.613 24 S HA 0.107 4.605 4.470 0.047 0.000 0.235 24 S C 1.540 176.102 174.600 -0.064 0.000 1.073 24 S CA 0.295 58.494 58.200 -0.002 0.000 0.899 24 S CB 0.309 63.502 63.200 -0.012 0.000 0.818 24 S HN 0.173 nan 8.310 nan 0.000 0.484 25 V N 3.401 123.159 119.914 -0.261 0.000 2.270 25 V HA -0.194 3.954 4.120 0.047 0.000 0.245 25 V C 1.980 177.987 176.094 -0.145 0.000 1.043 25 V CA 1.839 63.953 62.300 -0.310 0.000 1.014 25 V CB -0.883 30.629 31.823 -0.517 0.000 0.645 25 V HN 0.493 nan 8.190 nan 0.000 0.447 26 N N 0.131 118.768 118.700 -0.105 0.000 2.069 26 N HA -0.185 4.583 4.740 0.047 0.000 0.191 26 N C 1.994 177.511 175.510 0.011 0.000 1.031 26 N CA 1.265 54.288 53.050 -0.045 0.000 0.852 26 N CB -0.283 38.182 38.487 -0.035 0.000 1.018 26 N HN 0.477 nan 8.380 nan 0.000 0.423 27 A N 1.534 124.391 122.820 0.061 0.000 1.873 27 A HA -0.162 4.186 4.320 0.047 0.000 0.218 27 A C 2.758 180.539 177.584 0.327 0.000 1.193 27 A CA 2.233 54.378 52.037 0.180 0.000 0.629 27 A CB -1.498 17.611 19.000 0.182 0.000 0.826 27 A HN 0.280 nan 8.150 nan 0.000 0.447 28 L N -0.183 121.175 121.223 0.226 0.000 1.970 28 L HA -0.207 4.161 4.340 0.047 0.000 0.212 28 L C 2.658 179.447 176.870 -0.135 0.000 1.071 28 L CA 2.872 57.580 54.840 -0.220 0.000 0.751 28 L CB -1.883 39.942 42.059 -0.390 0.000 0.889 28 L HN 0.593 nan 8.230 nan 0.000 0.432 29 R N -0.046 120.406 120.500 -0.080 0.000 2.094 29 R HA -0.171 4.197 4.340 0.047 0.000 0.239 29 R C 2.461 178.741 176.300 -0.032 0.000 1.137 29 R CA 2.000 58.064 56.100 -0.061 0.000 0.943 29 R CB -1.023 29.246 30.300 -0.050 0.000 0.850 29 R HN 0.793 nan 8.270 nan 0.000 0.433 30 E N 1.537 121.737 120.200 0.001 0.000 2.035 30 E HA -0.248 4.130 4.350 0.047 0.000 0.204 30 E C 2.100 178.715 176.600 0.024 0.000 1.025 30 E CA 1.734 58.144 56.400 0.016 0.000 0.835 30 E CB -0.988 28.732 29.700 0.033 0.000 0.764 30 E HN 0.523 nan 8.360 nan 0.000 0.457 31 A N 0.385 123.249 122.820 0.073 0.000 1.903 31 A HA -0.129 4.220 4.320 0.047 0.000 0.219 31 A C 2.531 180.119 177.584 0.006 0.000 1.191 31 A CA 2.032 54.123 52.037 0.091 0.000 0.638 31 A CB -0.519 18.639 19.000 0.262 0.000 0.823 31 A HN 0.585 nan 8.150 nan 0.000 0.451 32 I N -0.824 119.713 120.570 -0.054 0.000 2.617 32 I HA -0.137 4.061 4.170 0.047 0.000 0.256 32 I C 2.774 178.849 176.117 -0.070 0.000 1.167 32 I CA 0.690 61.931 61.300 -0.098 0.000 1.469 32 I CB -0.227 37.677 38.000 -0.159 0.000 1.098 32 I HN 0.369 nan 8.210 nan 0.000 0.436 33 A N 0.821 123.613 122.820 -0.046 0.000 2.015 33 A HA -0.203 4.145 4.320 0.047 0.000 0.219 33 A C 2.067 179.634 177.584 -0.028 0.000 1.163 33 A CA 2.031 54.047 52.037 -0.035 0.000 0.646 33 A CB -1.153 17.832 19.000 -0.025 0.000 0.806 33 A HN 0.485 nan 8.150 nan 0.000 0.448 34 D N -2.157 118.230 120.400 -0.021 0.000 2.084 34 D HA -0.051 4.617 4.640 0.047 0.000 0.199 34 D C 2.220 178.506 176.300 -0.023 0.000 0.981 34 D CA 2.209 56.200 54.000 -0.015 0.000 0.841 34 D CB -1.252 39.547 40.800 -0.002 0.000 0.997 34 D HN 0.928 nan 8.370 nan 0.000 0.454 35 Y N 0.103 120.385 120.300 -0.029 0.000 2.132 35 Y HA 0.073 4.651 4.550 0.047 0.000 0.280 35 Y C 3.273 179.147 175.900 -0.045 0.000 1.193 35 Y CA 3.388 61.465 58.100 -0.038 0.000 1.157 35 Y CB -1.286 37.141 38.460 -0.056 0.000 0.966 35 Y HN 0.596 nan 8.280 nan 0.000 0.511 36 V N -0.234 119.649 119.914 -0.052 0.000 2.594 36 V HA 0.044 4.192 4.120 0.047 0.000 0.253 36 V C 1.514 177.588 176.094 -0.034 0.000 1.069 36 V CA 3.607 65.877 62.300 -0.049 0.000 1.082 36 V CB -1.485 30.306 31.823 -0.052 0.000 0.680 36 V HN 0.787 nan 8.190 nan 0.000 0.469 37 D N -1.270 119.113 120.400 -0.028 0.000 2.928 37 D HA 0.086 4.754 4.640 0.047 0.000 0.265 37 D C 2.044 178.333 176.300 -0.018 0.000 1.542 37 D CA 1.418 55.405 54.000 -0.021 0.000 1.133 37 D CB -0.788 40.001 40.800 -0.018 0.000 1.057 37 D HN 0.620 nan 8.370 nan 0.000 0.331 38 N N -0.421 118.270 118.700 -0.015 0.000 2.223 38 N HA 0.270 5.038 4.740 0.047 0.000 0.185 38 N C 2.232 177.734 175.510 -0.013 0.000 1.016 38 N CA 2.168 55.210 53.050 -0.012 0.000 0.863 38 N CB -0.537 37.945 38.487 -0.009 0.000 0.983 38 N HN 1.675 nan 8.380 nan 0.000 0.429 39 G N -1.347 107.443 108.800 -0.017 0.000 2.141 39 G HA2 -0.152 3.836 3.960 0.047 0.000 0.242 39 G HA3 -0.152 3.836 3.960 0.047 0.000 0.242 39 G C 0.393 175.285 174.900 -0.013 0.000 0.982 39 G CA 1.092 46.181 45.100 -0.019 0.000 0.662 39 G HN 1.599 nan 8.290 nan 0.000 0.527 40 T N -0.557 113.991 114.554 -0.009 0.000 2.901 40 T HA 0.626 5.004 4.350 0.047 0.000 0.301 40 T C 0.112 174.815 174.700 0.005 0.000 1.012 40 T CA -0.399 61.700 62.100 -0.001 0.000 1.135 40 T CB 2.086 70.956 68.868 0.003 0.000 0.936 40 T HN 0.375 nan 8.240 nan 0.000 0.539 41 L N 5.309 126.539 121.223 0.012 0.000 2.295 41 L HA 0.484 4.852 4.340 0.047 0.000 0.285 41 L C -1.466 175.428 176.870 0.041 0.000 1.035 41 L CA -1.963 52.892 54.840 0.025 0.000 0.806 41 L CB 0.645 42.716 42.059 0.020 0.000 1.214 41 L HN 0.654 nan 8.230 nan 0.000 0.426 42 P HA 0.020 nan 4.420 nan 0.000 0.269 42 P C -0.630 176.693 177.300 0.039 0.000 1.209 42 P CA -0.491 62.652 63.100 0.071 0.000 0.776 42 P CB 0.588 32.387 31.700 0.165 0.000 0.876 43 D N 3.610 124.015 120.400 0.008 0.000 2.502 43 D HA -0.056 4.612 4.640 0.047 0.000 0.249 43 D C -1.000 175.311 176.300 0.018 0.000 1.188 43 D CA -1.428 52.580 54.000 0.014 0.000 0.890 43 D CB 0.537 41.343 40.800 0.010 0.000 1.140 43 D HN 0.212 nan 8.370 nan 0.000 0.505 44 P HA -0.179 nan 4.420 nan 0.000 0.220 44 P C 1.052 178.397 177.300 0.075 0.000 1.148 44 P CA 1.118 64.253 63.100 0.059 0.000 0.803 44 P CB 0.198 31.938 31.700 0.066 0.000 0.782 45 H N 0.576 119.631 119.070 -0.026 0.000 2.436 45 H HA 0.166 4.751 4.556 0.047 0.000 0.294 45 H C 2.068 177.364 175.328 -0.054 0.000 1.048 45 H CA 1.520 57.551 56.048 -0.029 0.000 1.353 45 H CB -0.571 29.177 29.762 -0.023 0.000 1.414 45 H HN 0.008 nan 8.280 nan 0.000 0.536 46 A N 0.617 123.417 122.820 -0.033 0.000 1.933 46 A HA -0.145 4.203 4.320 0.047 0.000 0.218 46 A C 2.645 180.092 177.584 -0.229 0.000 1.175 46 A CA 2.086 54.040 52.037 -0.139 0.000 0.628 46 A CB -1.018 17.898 19.000 -0.139 0.000 0.814 46 A HN 0.549 nan 8.150 nan 0.000 0.444 47 R N -0.095 120.278 120.500 -0.211 0.000 2.070 47 R HA 0.049 4.417 4.340 0.047 0.000 0.232 47 R C 2.240 178.464 176.300 -0.126 0.000 1.138 47 R CA 1.585 57.554 56.100 -0.218 0.000 0.936 47 R CB -1.570 28.690 30.300 -0.067 0.000 0.839 47 R HN 0.581 nan 8.270 nan 0.000 0.429 48 L N 0.892 122.059 121.223 -0.095 0.000 2.187 48 L HA -0.211 4.157 4.340 0.047 0.000 0.213 48 L C 2.418 179.213 176.870 -0.124 0.000 1.100 48 L CA 1.904 56.698 54.840 -0.076 0.000 0.765 48 L CB -0.339 41.664 42.059 -0.093 0.000 0.904 48 L HN 0.655 nan 8.230 nan 0.000 0.437 49 N N -0.528 118.051 118.700 -0.202 0.000 2.289 49 N HA -0.115 4.653 4.740 0.047 0.000 0.184 49 N C 0.824 176.255 175.510 -0.132 0.000 1.016 49 N CA 0.775 53.712 53.050 -0.188 0.000 0.872 49 N CB 0.131 38.498 38.487 -0.199 0.000 0.973 49 N HN 0.484 nan 8.380 nan 0.000 0.433 50 G N 0.333 109.055 108.800 -0.130 0.000 2.245 50 G HA2 -0.159 3.829 3.960 0.047 0.000 0.130 50 G HA3 -0.159 3.829 3.960 0.047 0.000 0.130 50 G C 0.318 175.140 174.900 -0.129 0.000 1.040 50 G CA 0.004 45.045 45.100 -0.099 0.000 0.713 50 G HN 0.231 nan 8.290 nan 0.000 0.488 51 L N -0.746 120.327 121.223 -0.251 0.000 2.093 51 L HA 0.403 4.771 4.340 0.047 0.000 0.208 51 L C 2.096 178.781 176.870 -0.307 0.000 1.085 51 L CA 2.272 56.871 54.840 -0.402 0.000 0.755 51 L CB -0.363 41.242 42.059 -0.757 0.000 0.904 51 L HN 0.410 nan 8.230 nan 0.000 0.435 52 F N -1.661 118.275 119.950 -0.023 0.000 2.712 52 F HA 0.219 4.775 4.527 0.048 0.000 0.297 52 F C 1.207 176.978 175.800 -0.049 0.000 1.114 52 F CA -0.200 57.775 58.000 -0.042 0.000 1.305 52 F CB -0.128 38.862 39.000 -0.017 0.000 1.086 52 F HN -0.134 nan 8.300 nan 0.000 0.599 53 V N -0.893 119.121 119.914 0.168 0.000 3.549 53 V HA -0.149 3.999 4.120 0.047 0.000 0.300 53 V C -0.305 175.878 176.094 0.147 0.000 1.154 53 V CA -0.863 61.544 62.300 0.178 0.000 1.268 53 V CB -0.136 31.767 31.823 0.134 0.000 1.054 53 V HN 0.098 nan 8.190 nan 0.000 0.501 54 Y N 2.155 122.569 120.300 0.190 0.000 2.316 54 Y HA 0.467 5.045 4.550 0.046 0.000 0.324 54 Y C -1.775 174.212 175.900 0.144 0.000 1.267 54 Y CA -2.121 56.101 58.100 0.204 0.000 1.311 54 Y CB 0.830 39.419 38.460 0.216 0.000 1.267 54 Y HN 0.519 nan 8.280 nan 0.000 0.516 55 P HA 0.082 nan 4.420 nan 0.000 0.274 55 P C -0.725 176.673 177.300 0.164 0.000 1.470 55 P CA -0.302 62.912 63.100 0.190 0.000 1.001 55 P CB 0.465 32.271 31.700 0.176 0.000 1.332 56 S N 5.008 120.783 115.700 0.125 0.000 2.596 56 S HA 0.441 4.939 4.470 0.047 0.000 0.260 56 S C 0.201 174.841 174.600 0.066 0.000 1.336 56 S CA -0.526 57.733 58.200 0.098 0.000 0.993 56 S CB 0.472 63.715 63.200 0.072 0.000 0.923 56 S HN 0.350 nan 8.310 nan 0.000 0.567 57 L N 0.191 121.448 121.223 0.056 0.000 2.303 57 L HA 0.794 5.162 4.340 0.047 0.000 0.256 57 L C -0.380 176.510 176.870 0.033 0.000 1.034 57 L CA -0.324 54.540 54.840 0.039 0.000 0.832 57 L CB 2.059 44.140 42.059 0.036 0.000 1.403 57 L HN 0.981 nan 8.230 nan 0.000 0.419 58 S N 0.270 115.986 115.700 0.027 0.000 2.548 58 S HA 0.811 5.309 4.470 0.047 0.000 0.278 58 S C -1.533 173.090 174.600 0.037 0.000 1.150 58 S CA -0.308 57.910 58.200 0.031 0.000 0.907 58 S CB 1.481 64.698 63.200 0.028 0.000 1.108 58 S HN 0.324 nan 8.310 nan 0.000 0.459 85 T N 1.968 116.551 114.554 0.049 0.000 3.128 85 T HA 0.586 4.964 4.350 0.047 0.000 0.363 85 T C -0.159 174.580 174.700 0.065 0.000 1.610 85 T CA -0.116 62.017 62.100 0.055 0.000 1.126 85 T CB 1.258 70.145 68.868 0.032 0.000 1.416 85 T HN 0.935 nan 8.240 nan 0.000 0.480 86 T N 0.894 115.493 114.554 0.075 0.000 2.766 86 T HA 0.668 5.046 4.350 0.047 0.000 0.295 86 T C 0.699 175.425 174.700 0.042 0.000 1.024 86 T CA 0.152 62.301 62.100 0.081 0.000 1.018 86 T CB 0.839 69.746 68.868 0.065 0.000 1.002 86 T HN 1.414 nan 8.240 nan 0.000 0.532 87 V N -2.279 117.686 119.914 0.086 0.000 3.182 87 V HA 0.988 5.136 4.120 0.047 0.000 0.308 87 V C -0.516 175.660 176.094 0.137 0.000 1.240 87 V CA -0.270 62.084 62.300 0.090 0.000 1.063 87 V CB 1.574 33.458 31.823 0.101 0.000 1.076 87 V HN 1.432 nan 8.190 nan 0.000 0.446 88 T N 0.681 115.265 114.554 0.051 0.000 2.886 88 T HA 0.513 4.891 4.350 0.047 0.000 0.330 88 T C -0.554 173.903 174.700 -0.405 0.000 1.488 88 T CA -0.238 61.769 62.100 -0.154 0.000 1.054 88 T CB 1.295 70.269 68.868 0.175 0.000 1.348 88 T HN 1.398 nan 8.240 nan 0.000 0.489 89 R N 1.062 120.968 120.500 -0.990 0.000 3.416 89 R HA -0.112 4.256 4.340 0.047 0.000 0.263 89 R C -2.245 173.810 176.300 -0.409 0.000 1.053 89 R CA 0.817 56.513 56.100 -0.673 0.000 0.705 89 R CB -2.444 27.529 30.300 -0.544 0.000 1.124 89 R HN 0.622 nan 8.270 nan 0.000 0.444 90 P HA -0.142 nan 4.420 nan 0.000 0.223 90 P C 1.305 178.602 177.300 -0.005 0.000 1.144 90 P CA 1.748 64.833 63.100 -0.025 0.000 0.783 90 P CB 0.157 31.856 31.700 -0.002 0.000 0.771 91 A N 0.820 123.601 122.820 -0.065 0.000 1.844 91 A HA -0.236 4.112 4.320 0.047 0.000 0.214 91 A C 1.890 179.465 177.584 -0.015 0.000 1.217 91 A CA 2.542 54.566 52.037 -0.021 0.000 0.644 91 A CB -1.760 17.226 19.000 -0.023 0.000 0.850 91 A HN 0.197 nan 8.150 nan 0.000 0.456 92 L N -2.187 118.978 121.223 -0.097 0.000 2.127 92 L HA -0.028 4.340 4.340 0.047 0.000 0.211 92 L C 1.965 178.916 176.870 0.134 0.000 1.089 92 L CA 1.517 56.328 54.840 -0.048 0.000 0.757 92 L CB -1.754 40.202 42.059 -0.171 0.000 0.899 92 L HN 0.392 nan 8.230 nan 0.000 0.434 93 F N -0.152 119.818 119.950 0.035 0.000 2.725 93 F HA 0.157 4.712 4.527 0.047 0.000 0.303 93 F C 2.546 178.409 175.800 0.105 0.000 1.167 93 F CA -0.151 57.902 58.000 0.089 0.000 1.403 93 F CB -0.384 38.664 39.000 0.082 0.000 1.077 93 F HN 0.219 nan 8.300 nan 0.000 0.537 94 R N 1.008 121.646 120.500 0.231 0.000 2.075 94 R HA -0.127 4.241 4.340 0.047 0.000 0.230 94 R C 2.385 178.760 176.300 0.125 0.000 1.140 94 R CA 1.499 57.683 56.100 0.139 0.000 0.928 94 R CB -1.464 28.892 30.300 0.093 0.000 0.834 94 R HN 0.320 nan 8.270 nan 0.000 0.429 95 A N -0.122 122.782 122.820 0.139 0.000 1.859 95 A HA -0.215 4.133 4.320 0.047 0.000 0.218 95 A C 2.319 179.970 177.584 0.111 0.000 1.209 95 A CA 2.074 54.180 52.037 0.115 0.000 0.639 95 A CB -1.095 17.987 19.000 0.136 0.000 0.835 95 A HN 0.842 nan 8.150 nan 0.000 0.450 96 Y N 0.345 120.675 120.300 0.049 0.000 2.053 96 Y HA -0.248 4.330 4.550 0.047 0.000 0.277 96 Y C 2.116 178.003 175.900 -0.023 0.000 1.159 96 Y CA 2.059 60.153 58.100 -0.010 0.000 1.125 96 Y CB -0.629 37.785 38.460 -0.075 0.000 0.969 96 Y HN 0.246 nan 8.280 nan 0.000 0.492 97 L N -0.783 120.394 121.223 -0.077 0.000 1.970 97 L HA -0.312 4.056 4.340 0.047 0.000 0.212 97 L C 2.994 179.766 176.870 -0.162 0.000 1.071 97 L CA 1.715 56.464 54.840 -0.153 0.000 0.751 97 L CB -1.386 40.692 42.059 0.031 0.000 0.889 97 L HN 0.436 nan 8.230 nan 0.000 0.432 98 L N -0.106 121.070 121.223 -0.077 0.000 1.971 98 L HA -0.198 4.171 4.340 0.047 0.000 0.215 98 L C 2.677 179.477 176.870 -0.118 0.000 1.072 98 L CA 2.712 57.507 54.840 -0.076 0.000 0.758 98 L CB -2.196 39.843 42.059 -0.032 0.000 0.889 98 L HN 0.457 nan 8.230 nan 0.000 0.433 99 E N -1.116 119.015 120.200 -0.115 0.000 2.495 99 E HA -0.020 4.358 4.350 0.047 0.000 0.204 99 E C 1.834 178.318 176.600 -0.194 0.000 1.163 99 E CA 1.207 57.531 56.400 -0.126 0.000 0.922 99 E CB -0.437 29.219 29.700 -0.073 0.000 0.918 99 E HN 0.891 nan 8.360 nan 0.000 0.537 100 Q N -1.362 118.288 119.800 -0.250 0.000 2.620 100 Q HA 0.371 4.739 4.340 0.047 0.000 0.232 100 Q C 1.985 177.880 176.000 -0.176 0.000 0.836 100 Q CA 0.122 55.754 55.803 -0.286 0.000 0.938 100 Q CB 0.242 28.671 28.738 -0.515 0.000 1.242 100 Q HN 0.485 nan 8.270 nan 0.000 0.624 101 L N 1.140 122.271 121.223 -0.154 0.000 2.083 101 L HA -0.181 4.187 4.340 0.047 0.000 0.209 101 L C 1.664 178.504 176.870 -0.050 0.000 1.083 101 L CA 1.037 55.820 54.840 -0.095 0.000 0.752 101 L CB -0.431 41.567 42.059 -0.102 0.000 0.899 101 L HN 0.318 nan 8.230 nan 0.000 0.433 102 N N 0.158 118.806 118.700 -0.087 0.000 2.094 102 N HA -0.226 4.542 4.740 0.047 0.000 0.191 102 N C 1.768 177.244 175.510 -0.056 0.000 1.023 102 N CA 1.266 54.246 53.050 -0.117 0.000 0.857 102 N CB -0.380 37.935 38.487 -0.285 0.000 1.013 102 N HN 0.188 nan 8.380 nan 0.000 0.426 103 L N 0.984 122.168 121.223 -0.065 0.000 2.265 103 L HA -0.042 4.326 4.340 0.047 0.000 0.215 103 L C 1.755 178.642 176.870 0.029 0.000 1.117 103 L CA 1.022 55.845 54.840 -0.027 0.000 0.782 103 L CB -0.104 41.925 42.059 -0.051 0.000 0.914 103 L HN -0.082 nan 8.230 nan 0.000 0.441 104 V N -2.154 117.790 119.914 0.049 0.000 3.052 104 V HA -0.169 3.979 4.120 0.047 0.000 0.254 104 V C 1.914 178.115 176.094 0.179 0.000 1.100 104 V CA 1.186 63.532 62.300 0.078 0.000 1.112 104 V CB -0.798 31.052 31.823 0.044 0.000 0.738 104 V HN 0.460 nan 8.190 nan 0.000 0.469 105 Y N 0.458 120.800 120.300 0.071 0.000 2.186 105 Y HA -0.019 4.559 4.550 0.047 0.000 0.286 105 Y C 2.036 178.026 175.900 0.150 0.000 1.109 105 Y CA 0.849 59.022 58.100 0.121 0.000 1.099 105 Y CB 0.174 38.770 38.460 0.226 0.000 1.030 105 Y HN 0.275 nan 8.280 nan 0.000 0.495 106 H N 1.035 120.147 119.070 0.070 0.000 3.663 106 H HA 0.195 4.779 4.556 0.047 0.000 0.250 106 H C 0.224 175.534 175.328 -0.030 0.000 1.363 106 H CA 0.895 56.925 56.048 -0.030 0.000 1.259 106 H CB -0.946 28.823 29.762 0.011 0.000 1.435 106 H HN 0.608 nan 8.280 nan 0.000 0.692 107 D N -2.856 117.583 120.400 0.064 0.000 2.599 107 D HA 0.194 4.862 4.640 0.047 0.000 0.472 107 D C 0.669 176.970 176.300 0.002 0.000 1.161 107 D CA 0.284 54.301 54.000 0.028 0.000 1.048 107 D CB -1.043 39.780 40.800 0.039 0.000 1.602 107 D HN 0.413 nan 8.370 nan 0.000 0.380 108 Y N -1.424 118.869 120.300 -0.012 0.000 3.132 108 Y HA 0.546 5.124 4.550 0.047 0.000 0.347 108 Y C 1.735 177.611 175.900 -0.041 0.000 0.933 108 Y CA 1.103 59.190 58.100 -0.022 0.000 0.996 108 Y CB -0.519 37.943 38.460 0.002 0.000 1.379 108 Y HN 1.737 nan 8.280 nan 0.000 0.511 109 G N 1.212 109.974 108.800 -0.063 0.000 2.261 109 G HA2 0.346 4.335 3.960 0.047 0.000 0.220 109 G HA3 0.346 4.335 3.960 0.047 0.000 0.220 109 G C 0.121 175.023 174.900 0.003 0.000 0.572 109 G CA 0.521 45.557 45.100 -0.107 0.000 1.011 109 G HN 2.476 nan 8.290 nan 0.000 0.328 110 A N 4.134 127.044 122.820 0.149 0.000 2.337 110 A HA 0.773 5.121 4.320 0.047 0.000 0.331 110 A C 0.289 177.913 177.584 0.066 0.000 1.137 110 A CA -0.799 51.279 52.037 0.067 0.000 0.807 110 A CB 0.822 19.871 19.000 0.082 0.000 1.250 110 A HN 0.698 nan 8.150 nan 0.000 0.468 111 H N 1.654 120.778 119.070 0.090 0.000 2.929 111 H HA 0.135 4.719 4.556 0.047 0.000 0.317 111 H C -0.354 174.988 175.328 0.023 0.000 1.031 111 H CA 0.500 56.584 56.048 0.061 0.000 1.466 111 H CB 0.451 30.238 29.762 0.042 0.000 1.482 111 H HN 0.288 nan 8.280 nan 0.000 0.561 112 I N 3.017 123.657 120.570 0.116 0.000 2.330 112 I HA 0.267 4.465 4.170 0.047 0.000 0.289 112 I C 0.551 176.690 176.117 0.036 0.000 1.001 112 I CA -0.722 60.595 61.300 0.028 0.000 1.193 112 I CB 0.663 38.619 38.000 -0.074 0.000 1.345 112 I HN 0.461 nan 8.210 nan 0.000 0.461 113 A N 6.771 129.609 122.820 0.030 0.000 2.303 113 A HA 0.772 5.121 4.320 0.047 0.000 0.320 113 A C -0.618 176.975 177.584 0.014 0.000 1.192 113 A CA -0.471 51.578 52.037 0.019 0.000 0.821 113 A CB 1.294 20.303 19.000 0.014 0.000 1.188 113 A HN 0.415 nan 8.150 nan 0.000 0.492 114 V N 4.725 124.645 119.914 0.012 0.000 2.439 114 V HA 0.415 4.563 4.120 0.047 0.000 0.277 114 V C -0.303 175.801 176.094 0.016 0.000 1.008 114 V CA -0.464 61.847 62.300 0.018 0.000 0.846 114 V CB 0.575 32.409 31.823 0.017 0.000 1.031 114 V HN 1.070 nan 8.190 nan 0.000 0.441 115 E N 3.748 123.955 120.200 0.013 0.000 2.431 115 E HA 0.820 5.198 4.350 0.047 0.000 0.240 115 E C -0.266 176.335 176.600 0.002 0.000 0.867 115 E CA -1.020 55.380 56.400 0.000 0.000 0.888 115 E CB 2.029 31.716 29.700 -0.021 0.000 1.739 115 E HN 0.438 nan 8.360 nan 0.000 0.413 116 A N 0.674 123.476 122.820 -0.029 0.000 2.351 116 A HA 0.512 4.860 4.320 0.047 0.000 0.257 116 A C 0.275 177.799 177.584 -0.101 0.000 1.087 116 A CA 0.173 52.186 52.037 -0.040 0.000 0.798 116 A CB 0.242 19.202 19.000 -0.067 0.000 1.033 116 A HN 0.623 nan 8.150 nan 0.000 0.488 117 S N -0.083 115.573 115.700 -0.075 0.000 2.726 117 S HA 0.512 5.010 4.470 0.047 0.000 0.308 117 S C 0.030 174.469 174.600 -0.268 0.000 1.115 117 S CA -0.651 57.452 58.200 -0.161 0.000 0.965 117 S CB 0.695 63.910 63.200 0.025 0.000 1.145 117 S HN 0.637 nan 8.310 nan 0.000 0.532 118 H N 0.524 119.424 119.070 -0.282 0.000 2.567 118 H HA 0.272 4.856 4.556 0.047 0.000 0.294 118 H C -0.424 174.752 175.328 -0.254 0.000 1.050 118 H CA 0.088 55.979 56.048 -0.262 0.000 1.168 118 H CB -0.386 29.217 29.762 -0.264 0.000 1.422 118 H HN 0.492 nan 8.280 nan 0.000 0.562 119 H N 0.633 119.847 119.070 0.241 0.000 2.708 119 H HA 0.243 4.828 4.556 0.047 0.000 0.320 119 H C 0.256 175.796 175.328 0.353 0.000 0.991 119 H CA -0.422 55.789 56.048 0.273 0.000 1.243 119 H CB 1.168 31.077 29.762 0.245 0.000 1.446 119 H HN 0.277 nan 8.280 nan 0.000 0.502 120 E N 3.144 123.583 120.200 0.398 0.000 2.338 120 E HA 0.186 4.564 4.350 0.047 0.000 0.272 120 E C 0.411 177.210 176.600 0.333 0.000 1.029 120 E CA -0.456 56.142 56.400 0.330 0.000 0.872 120 E CB 1.681 31.557 29.700 0.293 0.000 1.015 120 E HN 0.463 nan 8.360 nan 0.000 0.417 121 I N 4.729 125.377 120.570 0.130 0.000 2.618 121 I HA 0.022 4.221 4.170 0.047 0.000 0.284 121 I C -2.050 174.125 176.117 0.096 0.000 1.146 121 I CA -1.693 59.623 61.300 0.027 0.000 1.425 121 I CB 0.146 37.957 38.000 -0.314 0.000 1.383 121 I HN 0.156 nan 8.210 nan 0.000 0.562 122 P HA -0.025 nan 4.420 nan 0.000 0.271 122 P C 0.156 177.364 177.300 -0.152 0.000 1.220 122 P CA -0.110 62.962 63.100 -0.046 0.000 0.768 122 P CB 0.307 31.884 31.700 -0.205 0.000 0.848 123 Y N 6.806 127.000 120.300 -0.177 0.000 2.241 123 Y HA -0.136 4.442 4.550 0.047 0.000 0.286 123 Y C -1.041 174.754 175.900 -0.176 0.000 1.166 123 Y CA 1.333 59.315 58.100 -0.196 0.000 1.203 123 Y CB -2.797 35.547 38.460 -0.195 0.000 0.977 123 Y HN 0.326 nan 8.280 nan 0.000 0.529 124 P HA -0.147 nan 4.420 nan 0.000 0.225 124 P C 0.593 177.737 177.300 -0.260 0.000 1.156 124 P CA 1.352 64.105 63.100 -0.579 0.000 0.787 124 P CB -0.323 30.895 31.700 -0.804 0.000 0.802 125 Y N -0.800 119.433 120.300 -0.112 0.000 2.529 125 Y HA 0.083 4.661 4.550 0.046 0.000 0.290 125 Y C 2.174 178.058 175.900 -0.027 0.000 1.177 125 Y CA -0.273 57.803 58.100 -0.040 0.000 1.305 125 Y CB -0.802 37.682 38.460 0.040 0.000 1.047 125 Y HN -0.142 nan 8.280 nan 0.000 0.522 126 V N -0.071 119.883 119.914 0.068 0.000 3.578 126 V HA 0.129 4.277 4.120 0.047 0.000 0.290 126 V C 1.065 177.160 176.094 0.002 0.000 1.376 126 V CA 0.391 62.699 62.300 0.014 0.000 1.083 126 V CB -0.256 31.540 31.823 -0.046 0.000 0.911 126 V HN 0.249 nan 8.190 nan 0.000 0.433 127 I N 1.315 121.892 120.570 0.012 0.000 3.752 127 I HA 0.081 4.279 4.170 0.047 0.000 0.313 127 I C 1.196 177.312 176.117 -0.002 0.000 1.304 127 I CA 0.285 61.587 61.300 0.003 0.000 1.171 127 I CB -0.252 37.750 38.000 0.004 0.000 1.038 127 I HN 0.363 nan 8.210 nan 0.000 0.427 128 D N 0.394 120.797 120.400 0.005 0.000 2.349 128 D HA -0.013 4.655 4.640 0.047 0.000 0.224 128 D C 1.572 177.866 176.300 -0.009 0.000 1.029 128 D CA 0.418 54.418 54.000 0.000 0.000 0.879 128 D CB 0.003 40.811 40.800 0.012 0.000 0.906 128 D HN 0.307 nan 8.370 nan 0.000 0.528 129 G N -0.578 108.214 108.800 -0.013 0.000 2.853 129 G HA2 0.084 4.072 3.960 0.047 0.000 0.202 129 G HA3 0.084 4.072 3.960 0.047 0.000 0.202 129 G C 1.044 175.934 174.900 -0.017 0.000 1.118 129 G CA 0.025 45.115 45.100 -0.017 0.000 0.831 129 G HN 0.275 nan 8.290 nan 0.000 0.613 130 S N -0.290 115.400 115.700 -0.016 0.000 2.430 130 S HA 0.699 5.198 4.470 0.047 0.000 0.246 130 S C -0.049 174.542 174.600 -0.015 0.000 1.155 130 S CA 0.369 58.559 58.200 -0.016 0.000 1.054 130 S CB 1.010 64.201 63.200 -0.017 0.000 1.154 130 S HN 1.104 nan 8.310 nan 0.000 0.482 131 A N 0.917 123.728 122.820 -0.014 0.000 2.333 131 A HA 0.367 4.715 4.320 0.047 0.000 0.298 131 A C -0.842 176.733 177.584 -0.015 0.000 1.239 131 A CA -0.549 51.478 52.037 -0.016 0.000 0.896 131 A CB -0.363 18.627 19.000 -0.016 0.000 1.421 131 A HN 0.524 nan 8.150 nan 0.000 0.433 132 L N 0.974 122.190 121.223 -0.011 0.000 2.483 132 L HA 0.322 4.690 4.340 0.047 0.000 0.276 132 L C 1.404 178.266 176.870 -0.013 0.000 1.213 132 L CA 0.970 55.804 54.840 -0.010 0.000 0.843 132 L CB 1.497 43.556 42.059 -0.000 0.000 1.107 132 L HN 0.728 nan 8.230 nan 0.000 0.487 133 T N 2.974 117.519 114.554 -0.015 0.000 3.144 133 T HA 0.275 4.653 4.350 0.047 0.000 0.290 133 T C 0.948 175.639 174.700 -0.015 0.000 0.966 133 T CA -0.407 61.683 62.100 -0.016 0.000 0.907 133 T CB 0.065 68.924 68.868 -0.015 0.000 1.152 133 T HN 0.330 nan 8.240 nan 0.000 0.532 134 L N 1.753 122.967 121.223 -0.016 0.000 2.240 134 L HA 0.274 4.642 4.340 0.047 0.000 0.166 134 L C 0.652 177.513 176.870 -0.014 0.000 0.893 134 L CA 0.538 55.368 54.840 -0.018 0.000 1.058 134 L CB 0.034 42.078 42.059 -0.025 0.000 1.371 134 L HN 0.527 nan 8.230 nan 0.000 0.480 135 D N -3.891 116.500 120.400 -0.015 0.000 2.626 135 D HA 0.400 5.068 4.640 0.047 0.000 0.278 135 D C 0.512 176.807 176.300 -0.009 0.000 1.211 135 D CA -0.241 53.752 54.000 -0.011 0.000 0.903 135 D CB 1.037 41.830 40.800 -0.012 0.000 1.408 135 D HN 0.284 nan 8.370 nan 0.000 0.454 136 R N 0.215 120.712 120.500 -0.005 0.000 2.103 136 R HA -0.155 4.213 4.340 0.047 0.000 0.242 136 R C 2.176 178.473 176.300 -0.006 0.000 1.142 136 R CA 2.669 58.768 56.100 -0.000 0.000 0.960 136 R CB -1.838 28.462 30.300 0.000 0.000 0.858 136 R HN 0.474 nan 8.270 nan 0.000 0.439 137 S N -1.036 114.658 115.700 -0.010 0.000 2.357 137 S HA 0.000 4.498 4.470 0.047 0.000 0.221 137 S C 2.407 176.993 174.600 -0.023 0.000 1.031 137 S CA 2.156 60.347 58.200 -0.014 0.000 0.982 137 S CB -0.320 62.873 63.200 -0.012 0.000 0.853 137 S HN 0.827 nan 8.310 nan 0.000 0.458 138 M N 1.123 120.708 119.600 -0.025 0.000 2.700 138 M HA 0.186 4.694 4.480 0.047 0.000 0.249 138 M C 1.888 178.155 176.300 -0.054 0.000 1.082 138 M CA 1.788 57.066 55.300 -0.036 0.000 1.077 138 M CB -1.495 31.086 32.600 -0.032 0.000 1.477 138 M HN 0.685 nan 8.290 nan 0.000 0.529 139 S N -2.752 112.920 115.700 -0.046 0.000 2.604 139 S HA 0.545 5.043 4.470 0.047 0.000 0.235 139 S C 1.963 176.530 174.600 -0.054 0.000 1.043 139 S CA 0.835 58.997 58.200 -0.063 0.000 0.997 139 S CB -0.537 62.657 63.200 -0.009 0.000 0.956 139 S HN 1.039 nan 8.310 nan 0.000 0.535 140 A N 1.966 124.766 122.820 -0.033 0.000 1.948 140 A HA 0.136 4.484 4.320 0.047 0.000 0.220 140 A C 2.170 179.732 177.584 -0.035 0.000 1.177 140 A CA 1.879 53.904 52.037 -0.021 0.000 0.636 140 A CB -1.545 17.445 19.000 -0.016 0.000 0.815 140 A HN 0.696 nan 8.150 nan 0.000 0.449 141 G N -0.812 107.953 108.800 -0.059 0.000 2.426 141 G HA2 0.018 4.006 3.960 0.047 0.000 0.214 141 G HA3 0.018 4.006 3.960 0.047 0.000 0.214 141 G C 1.499 176.325 174.900 -0.122 0.000 1.156 141 G CA 0.632 45.690 45.100 -0.070 0.000 0.802 141 G HN 0.409 nan 8.290 nan 0.000 0.534 142 L N 0.728 121.830 121.223 -0.203 0.000 2.081 142 L HA -0.147 4.222 4.340 0.047 0.000 0.212 142 L C 3.049 179.712 176.870 -0.345 0.000 1.080 142 L CA 1.721 56.300 54.840 -0.435 0.000 0.754 142 L CB -0.509 41.157 42.059 -0.654 0.000 0.893 142 L HN 0.200 nan 8.230 nan 0.000 0.433 143 T N -1.305 113.192 114.554 -0.095 0.000 2.937 143 T HA -0.056 4.322 4.350 0.047 0.000 0.260 143 T C 2.352 177.070 174.700 0.030 0.000 1.051 143 T CA 1.217 63.357 62.100 0.067 0.000 1.141 143 T CB -0.157 68.772 68.868 0.102 0.000 0.879 143 T HN 0.432 nan 8.240 nan 0.000 0.459 144 R N 0.734 121.232 120.500 -0.003 0.000 2.061 144 R HA -0.068 4.300 4.340 0.047 0.000 0.230 144 R C 2.349 178.653 176.300 0.007 0.000 1.140 144 R CA 2.602 58.705 56.100 0.005 0.000 0.940 144 R CB -1.977 28.321 30.300 -0.004 0.000 0.839 144 R HN 0.789 nan 8.270 nan 0.000 0.429 145 H N -1.819 117.241 119.070 -0.017 0.000 2.287 145 H HA 0.495 5.079 4.556 0.047 0.000 0.309 145 H C 1.794 177.127 175.328 0.008 0.000 1.059 145 H CA 1.120 57.166 56.048 -0.004 0.000 1.357 145 H CB -1.048 28.702 29.762 -0.020 0.000 1.409 145 H HN 0.891 nan 8.280 nan 0.000 0.515 146 F N 2.269 122.186 119.950 -0.055 0.000 2.485 146 F HA 0.502 5.057 4.527 0.047 0.000 0.327 146 F C -1.872 173.948 175.800 0.033 0.000 1.203 146 F CA -2.067 55.893 58.000 -0.066 0.000 1.295 146 F CB -0.233 38.621 39.000 -0.243 0.000 1.191 146 F HN 0.435 nan 8.300 nan 0.000 0.588 147 P HA 0.311 nan 4.420 nan 0.000 0.276 147 P C -0.300 177.094 177.300 0.158 0.000 1.243 147 P CA 0.460 63.625 63.100 0.108 0.000 0.768 147 P CB 0.872 32.627 31.700 0.091 0.000 0.856 148 T N -0.738 113.891 114.554 0.125 0.000 2.889 148 T HA 0.344 4.722 4.350 0.047 0.000 0.278 148 T C 0.099 174.789 174.700 -0.016 0.000 0.995 148 T CA -0.663 61.462 62.100 0.042 0.000 0.966 148 T CB 0.641 69.555 68.868 0.075 0.000 1.237 148 T HN 0.286 nan 8.240 nan 0.000 0.591 149 T N 0.353 114.850 114.554 -0.095 0.000 2.992 149 T HA 0.590 4.968 4.350 0.047 0.000 0.299 149 T C -0.212 174.497 174.700 0.014 0.000 1.027 149 T CA 0.556 62.629 62.100 -0.045 0.000 1.001 149 T CB -1.586 67.213 68.868 -0.115 0.000 1.005 149 T HN 1.079 nan 8.240 nan 0.000 0.599 175 D N 1.629 122.093 120.400 0.108 0.000 2.440 175 D HA 0.632 5.300 4.640 0.047 0.000 0.269 175 D C 1.251 177.520 176.300 -0.053 0.000 1.249 175 D CA 0.034 54.034 54.000 0.001 0.000 1.055 175 D CB 0.542 41.302 40.800 -0.066 0.000 1.104 175 D HN 0.488 nan 8.370 nan 0.000 0.561 176 A N -0.702 122.004 122.820 -0.190 0.000 1.855 176 A HA -0.012 4.336 4.320 0.047 0.000 0.215 176 A C 2.510 179.870 177.584 -0.373 0.000 1.191 176 A CA 3.095 54.914 52.037 -0.364 0.000 0.613 176 A CB -1.553 16.940 19.000 -0.845 0.000 0.829 176 A HN 0.646 nan 8.150 nan 0.000 0.442 177 R N -0.096 120.183 120.500 -0.370 0.000 2.105 177 R HA -0.152 4.216 4.340 0.047 0.000 0.239 177 R C 2.231 178.507 176.300 -0.041 0.000 1.135 177 R CA 2.275 58.303 56.100 -0.120 0.000 0.967 177 R CB -1.044 29.220 30.300 -0.059 0.000 0.861 177 R HN 0.623 nan 8.270 nan 0.000 0.442 178 R N 0.393 120.862 120.500 -0.051 0.000 2.070 178 R HA -0.063 4.305 4.340 0.047 0.000 0.232 178 R C 2.315 178.604 176.300 -0.017 0.000 1.138 178 R CA 2.093 58.189 56.100 -0.007 0.000 0.936 178 R CB -1.180 29.148 30.300 0.045 0.000 0.839 178 R HN 0.331 nan 8.270 nan 0.000 0.429 179 V N 0.910 120.787 119.914 -0.062 0.000 2.490 179 V HA -0.199 3.949 4.120 0.047 0.000 0.250 179 V C 1.312 177.323 176.094 -0.138 0.000 1.061 179 V CA 2.511 64.756 62.300 -0.092 0.000 1.064 179 V CB -0.493 31.343 31.823 0.022 0.000 0.670 179 V HN 0.385 nan 8.190 nan 0.000 0.461 180 D N -0.409 119.856 120.400 -0.226 0.000 2.097 180 D HA -0.183 4.485 4.640 0.047 0.000 0.195 180 D C 1.833 177.734 176.300 -0.665 0.000 0.989 180 D CA 1.784 55.467 54.000 -0.527 0.000 0.827 180 D CB -0.388 39.943 40.800 -0.782 0.000 0.966 180 D HN 0.598 nan 8.370 nan 0.000 0.456 181 F N 1.310 120.931 119.950 -0.549 0.000 2.120 181 F HA -0.260 4.296 4.527 0.048 0.000 0.300 181 F C 2.364 178.063 175.800 -0.168 0.000 1.095 181 F CA 1.598 59.490 58.000 -0.179 0.000 1.249 181 F CB -0.087 38.922 39.000 0.015 0.000 0.995 181 F HN -0.138 nan 8.300 nan 0.000 0.480 182 S N 0.661 116.335 115.700 -0.043 0.000 2.377 182 S HA -0.050 4.449 4.470 0.047 0.000 0.223 182 S C 2.045 176.471 174.600 -0.289 0.000 1.030 182 S CA 1.030 59.128 58.200 -0.171 0.000 0.970 182 S CB -0.492 62.716 63.200 0.014 0.000 0.830 182 S HN 0.362 nan 8.310 nan 0.000 0.473 183 L N 1.353 122.441 121.223 -0.225 0.000 2.043 183 L HA -0.226 4.142 4.340 0.047 0.000 0.212 183 L C 2.684 179.441 176.870 -0.188 0.000 1.075 183 L CA 1.237 55.959 54.840 -0.198 0.000 0.752 183 L CB -0.755 41.186 42.059 -0.195 0.000 0.891 183 L HN 0.322 nan 8.230 nan 0.000 0.432 184 A N 0.466 123.154 122.820 -0.220 0.000 1.827 184 A HA -0.255 4.093 4.320 0.047 0.000 0.215 184 A C 2.260 179.738 177.584 -0.176 0.000 1.212 184 A CA 1.900 53.845 52.037 -0.154 0.000 0.624 184 A CB -0.732 18.213 19.000 -0.091 0.000 0.853 184 A HN 0.276 nan 8.150 nan 0.000 0.450 185 R N -0.647 119.669 120.500 -0.306 0.000 2.134 185 R HA -0.170 4.198 4.340 0.047 0.000 0.248 185 R C 2.142 178.428 176.300 -0.023 0.000 1.143 185 R CA 1.632 57.587 56.100 -0.243 0.000 0.957 185 R CB -0.814 29.209 30.300 -0.462 0.000 0.867 185 R HN 0.575 nan 8.270 nan 0.000 0.441 186 L N 0.493 121.637 121.223 -0.131 0.000 2.151 186 L HA -0.291 4.077 4.340 0.047 0.000 0.215 186 L C 2.635 179.582 176.870 0.128 0.000 1.084 186 L CA 1.578 56.432 54.840 0.022 0.000 0.764 186 L CB -0.173 41.818 42.059 -0.114 0.000 0.891 186 L HN 0.235 nan 8.230 nan 0.000 0.435 187 R N -1.744 118.799 120.500 0.073 0.000 2.200 187 R HA -0.184 4.184 4.340 0.047 0.000 0.208 187 R C 2.246 178.618 176.300 0.121 0.000 1.033 187 R CA 1.025 57.181 56.100 0.093 0.000 1.000 187 R CB -0.060 30.261 30.300 0.035 0.000 0.906 187 R HN 0.454 nan 8.270 nan 0.000 0.462 188 H N -0.861 118.202 119.070 -0.011 0.000 2.403 188 H HA -0.048 4.537 4.556 0.047 0.000 0.298 188 H C 1.080 176.401 175.328 -0.012 0.000 1.059 188 H CA 1.711 57.712 56.048 -0.077 0.000 1.363 188 H CB -0.192 29.411 29.762 -0.264 0.000 1.410 188 H HN 0.197 nan 8.280 nan 0.000 0.528 189 Y N 0.702 120.920 120.300 -0.136 0.000 2.293 189 Y HA -0.038 4.539 4.550 0.046 0.000 0.291 189 Y C 1.174 177.057 175.900 -0.029 0.000 1.137 189 Y CA 1.159 59.172 58.100 -0.144 0.000 1.202 189 Y CB -0.002 38.449 38.460 -0.014 0.000 0.990 189 Y HN 0.260 nan 8.280 nan 0.000 0.537 190 T N -2.733 111.908 114.554 0.145 0.000 2.945 190 T HA 0.528 4.906 4.350 0.047 0.000 0.286 190 T C 0.950 175.457 174.700 -0.323 0.000 1.025 190 T CA -0.491 61.561 62.100 -0.080 0.000 1.039 190 T CB 1.722 70.611 68.868 0.034 0.000 1.068 190 T HN 0.179 nan 8.240 nan 0.000 0.497 191 G N 1.279 109.572 108.800 -0.846 0.000 3.530 191 G HA2 0.444 4.432 3.960 0.047 0.000 0.269 191 G HA3 0.444 4.432 3.960 0.047 0.000 0.269 191 G C 0.314 174.956 174.900 -0.430 0.000 1.314 191 G CA -0.009 44.489 45.100 -1.005 0.000 1.441 191 G HN 1.165 nan 8.290 nan 0.000 0.595 192 T N -2.970 111.440 114.554 -0.240 0.000 2.864 192 T HA 0.713 5.091 4.350 0.047 0.000 0.299 192 T C -3.510 171.132 174.700 -0.095 0.000 1.166 192 T CA -1.960 60.050 62.100 -0.150 0.000 1.007 192 T CB 3.240 72.048 68.868 -0.101 0.000 1.219 192 T HN -0.137 nan 8.240 nan 0.000 0.506 193 P HA 0.305 nan 4.420 nan 0.000 0.286 193 P C 1.512 178.751 177.300 -0.101 0.000 1.261 193 P CA -0.775 62.199 63.100 -0.209 0.000 0.821 193 P CB 1.040 32.501 31.700 -0.398 0.000 1.013 194 V N 0.402 120.338 119.914 0.038 0.000 2.688 194 V HA -0.234 3.914 4.120 0.047 0.000 0.256 194 V C 1.432 177.613 176.094 0.146 0.000 1.084 194 V CA 1.750 64.154 62.300 0.173 0.000 1.103 194 V CB -1.368 30.457 31.823 0.003 0.000 0.688 194 V HN 0.512 nan 8.190 nan 0.000 0.480 195 E N 0.425 120.631 120.200 0.009 0.000 2.418 195 E HA -0.190 4.188 4.350 0.047 0.000 0.197 195 E C 1.601 178.352 176.600 0.252 0.000 1.026 195 E CA 1.603 58.061 56.400 0.097 0.000 0.862 195 E CB -0.792 28.958 29.700 0.083 0.000 0.799 195 E HN 0.909 nan 8.360 nan 0.000 0.518 196 H N -0.920 118.102 119.070 -0.079 0.000 2.551 196 H HA 0.185 4.768 4.556 0.045 0.000 0.271 196 H C -0.164 174.855 175.328 -0.514 0.000 0.984 196 H CA -0.708 55.191 56.048 -0.247 0.000 1.164 196 H CB 0.133 29.693 29.762 -0.336 0.000 1.437 196 H HN -0.022 nan 8.280 nan 0.000 0.550 197 F N 3.166 122.972 119.950 -0.239 0.000 2.578 197 F HA -0.034 4.522 4.527 0.049 0.000 0.381 197 F C 0.781 176.683 175.800 0.170 0.000 1.069 197 F CA 0.001 58.010 58.000 0.015 0.000 1.231 197 F CB 0.535 39.594 39.000 0.098 0.000 1.086 197 F HN 0.115 nan 8.300 nan 0.000 0.564 198 Q N 6.397 126.461 119.800 0.440 0.000 2.260 198 Q HA 0.197 4.565 4.340 0.047 0.000 0.238 198 Q C -1.524 174.682 176.000 0.343 0.000 0.948 198 Q CA -1.863 54.161 55.803 0.368 0.000 0.895 198 Q CB 0.663 29.625 28.738 0.374 0.000 1.218 198 Q HN 0.332 nan 8.270 nan 0.000 0.470 199 P HA 0.004 nan 4.420 nan 0.000 0.236 199 P C -0.434 176.770 177.300 -0.160 0.000 1.177 199 P CA 0.726 63.856 63.100 0.050 0.000 0.773 199 P CB 0.314 31.994 31.700 -0.033 0.000 0.878 200 F N 0.451 120.492 119.950 0.152 0.000 2.347 200 F HA 0.268 4.822 4.527 0.046 0.000 0.366 200 F C 0.396 176.255 175.800 0.098 0.000 1.107 200 F CA -1.097 56.976 58.000 0.122 0.000 1.058 200 F CB 1.287 40.361 39.000 0.122 0.000 1.236 200 F HN -0.374 nan 8.300 nan 0.000 0.456 201 V N 4.893 124.903 119.914 0.159 0.000 2.547 201 V HA 0.491 4.639 4.120 0.047 0.000 0.299 201 V C -0.053 175.935 176.094 -0.176 0.000 1.040 201 V CA -0.866 61.416 62.300 -0.030 0.000 0.913 201 V CB 2.096 33.846 31.823 -0.122 0.000 0.992 201 V HN 0.529 nan 8.190 nan 0.000 0.449 202 L N 3.838 124.873 121.223 -0.315 0.000 2.365 202 L HA 0.611 4.979 4.340 0.047 0.000 0.273 202 L C -1.289 175.338 176.870 -0.406 0.000 1.000 202 L CA -0.340 54.325 54.840 -0.292 0.000 0.819 202 L CB 1.991 43.906 42.059 -0.241 0.000 1.284 202 L HN 0.453 nan 8.230 nan 0.000 0.418 203 F N 0.825 120.721 119.950 -0.091 0.000 2.458 203 F HA 0.603 5.157 4.527 0.045 0.000 0.336 203 F C 0.576 176.300 175.800 -0.127 0.000 1.114 203 F CA -0.666 57.267 58.000 -0.112 0.000 0.987 203 F CB 2.198 41.121 39.000 -0.129 0.000 1.130 203 F HN 0.361 nan 8.300 nan 0.000 0.458 204 T N -0.781 113.854 114.554 0.134 0.000 2.896 204 T HA 0.527 4.905 4.350 0.047 0.000 0.297 204 T C -0.504 174.302 174.700 0.177 0.000 1.108 204 T CA -0.909 61.231 62.100 0.068 0.000 1.004 204 T CB 1.908 70.791 68.868 0.025 0.000 1.159 204 T HN 0.492 nan 8.240 nan 0.000 0.499 205 N N -0.131 118.720 118.700 0.252 0.000 2.451 205 N HA 0.221 4.989 4.740 0.047 0.000 0.271 205 N C -1.370 174.459 175.510 0.532 0.000 1.410 205 N CA -0.599 52.637 53.050 0.311 0.000 0.884 205 N CB 0.160 38.760 38.487 0.187 0.000 1.332 205 N HN 0.622 nan 8.380 nan 0.000 0.498 206 Y N 0.898 121.423 120.300 0.375 0.000 2.287 206 Y HA 0.269 4.850 4.550 0.052 0.000 0.325 206 Y C 1.266 177.309 175.900 0.238 0.000 1.139 206 Y CA -1.229 57.061 58.100 0.317 0.000 1.167 206 Y CB 0.865 39.566 38.460 0.401 0.000 1.158 206 Y HN 0.162 nan 8.280 nan 0.000 0.434 207 T N 1.025 115.559 114.554 -0.034 0.000 2.714 207 T HA -0.246 4.132 4.350 0.047 0.000 0.268 207 T C 1.839 176.345 174.700 -0.323 0.000 1.036 207 T CA 1.636 63.629 62.100 -0.177 0.000 1.148 207 T CB -0.040 68.519 68.868 -0.514 0.000 0.856 207 T HN 0.589 nan 8.240 nan 0.000 0.462 208 R N 0.208 120.262 120.500 -0.744 0.000 2.170 208 R HA -0.068 4.300 4.340 0.047 0.000 0.242 208 R C 2.072 178.140 176.300 -0.387 0.000 1.145 208 R CA 1.339 57.026 56.100 -0.688 0.000 0.984 208 R CB -0.741 28.898 30.300 -1.101 0.000 0.869 208 R HN 0.604 nan 8.270 nan 0.000 0.455 209 Y N -0.503 119.731 120.300 -0.111 0.000 2.286 209 Y HA -0.093 4.485 4.550 0.047 0.000 0.293 209 Y C 2.466 178.364 175.900 -0.003 0.000 1.124 209 Y CA 0.471 58.568 58.100 -0.005 0.000 1.178 209 Y CB -0.455 38.029 38.460 0.040 0.000 1.010 209 Y HN -0.257 nan 8.280 nan 0.000 0.536 210 V N 0.265 120.251 119.914 0.121 0.000 2.237 210 V HA -0.303 3.845 4.120 0.047 0.000 0.245 210 V C 1.919 177.973 176.094 -0.067 0.000 1.046 210 V CA 2.177 64.450 62.300 -0.044 0.000 1.007 210 V CB -0.595 31.161 31.823 -0.112 0.000 0.638 210 V HN 0.336 nan 8.190 nan 0.000 0.445 211 D N -0.160 120.204 120.400 -0.060 0.000 2.108 211 D HA -0.233 4.435 4.640 0.047 0.000 0.190 211 D C 2.161 178.447 176.300 -0.023 0.000 0.995 211 D CA 1.739 55.697 54.000 -0.070 0.000 0.834 211 D CB -0.404 40.335 40.800 -0.102 0.000 0.967 211 D HN 0.437 nan 8.370 nan 0.000 0.446 212 E N -0.591 119.606 120.200 -0.005 0.000 2.187 212 E HA -0.184 4.194 4.350 0.047 0.000 0.199 212 E C 1.762 178.437 176.600 0.124 0.000 1.004 212 E CA 0.676 57.101 56.400 0.041 0.000 0.813 212 E CB -0.287 29.434 29.700 0.035 0.000 0.736 212 E HN 0.306 nan 8.360 nan 0.000 0.468 213 F N -0.956 118.985 119.950 -0.015 0.000 2.147 213 F HA -0.026 4.527 4.527 0.043 0.000 0.291 213 F C 2.159 177.975 175.800 0.027 0.000 1.093 213 F CA 0.925 58.935 58.000 0.017 0.000 1.263 213 F CB -0.595 38.384 39.000 -0.035 0.000 1.036 213 F HN -0.066 nan 8.300 nan 0.000 0.481 214 V N 1.719 121.605 119.914 -0.047 0.000 2.392 214 V HA -0.278 3.870 4.120 0.047 0.000 0.249 214 V C 2.666 178.657 176.094 -0.172 0.000 1.059 214 V CA 2.385 64.570 62.300 -0.192 0.000 1.051 214 V CB -0.583 31.098 31.823 -0.236 0.000 0.658 214 V HN 0.441 nan 8.190 nan 0.000 0.455 215 R N -1.396 119.051 120.500 -0.088 0.000 2.075 215 R HA -0.259 4.109 4.340 0.047 0.000 0.230 215 R C 2.170 178.430 176.300 -0.066 0.000 1.140 215 R CA 2.563 58.627 56.100 -0.060 0.000 0.928 215 R CB -0.815 29.478 30.300 -0.011 0.000 0.834 215 R HN 0.691 nan 8.270 nan 0.000 0.429 216 W N 1.142 122.315 121.300 -0.212 0.000 2.321 216 W HA -0.155 4.531 4.660 0.044 0.000 0.306 216 W C 1.898 178.233 176.519 -0.306 0.000 1.217 216 W CA 2.324 59.536 57.345 -0.221 0.000 1.257 216 W CB -0.837 28.497 29.460 -0.210 0.000 1.145 216 W HN 0.300 nan 8.180 nan 0.000 0.509 217 G N -0.060 108.495 108.800 -0.408 0.000 2.459 217 G HA2 -0.367 3.621 3.960 0.047 0.000 0.217 217 G HA3 -0.367 3.621 3.960 0.047 0.000 0.217 217 G C 1.409 175.985 174.900 -0.541 0.000 1.183 217 G CA 1.592 46.288 45.100 -0.674 0.000 0.776 217 G HN 0.408 nan 8.290 nan 0.000 0.552 218 C N 0.799 119.885 119.300 -0.357 0.000 2.413 218 C HA -0.042 4.447 4.460 0.047 0.000 0.276 218 C C 3.393 178.223 174.990 -0.266 0.000 1.248 218 C CA 1.289 60.152 59.018 -0.259 0.000 1.742 218 C CB -0.991 26.644 27.740 -0.174 0.000 2.017 218 C HN 0.435 nan 8.230 nan 0.000 0.481 219 S N 0.170 115.686 115.700 -0.306 0.000 2.387 219 S HA -0.245 4.253 4.470 0.047 0.000 0.230 219 S C 1.804 176.212 174.600 -0.320 0.000 1.035 219 S CA 1.577 59.610 58.200 -0.279 0.000 1.014 219 S CB -0.320 62.708 63.200 -0.288 0.000 0.836 219 S HN 0.635 nan 8.310 nan 0.000 0.466 220 Q N 0.378 119.893 119.800 -0.475 0.000 2.302 220 Q HA 0.310 4.678 4.340 0.047 0.000 0.202 220 Q C 1.909 177.781 176.000 -0.213 0.000 0.936 220 Q CA 0.390 55.968 55.803 -0.375 0.000 0.886 220 Q CB -0.207 28.204 28.738 -0.545 0.000 0.986 220 Q HN 0.540 nan 8.270 nan 0.000 0.487 221 I N 0.251 120.679 120.570 -0.236 0.000 2.454 221 I HA -0.222 3.976 4.170 0.047 0.000 0.254 221 I C 1.189 177.241 176.117 -0.108 0.000 1.156 221 I CA 0.786 61.992 61.300 -0.156 0.000 1.433 221 I CB 0.207 38.095 38.000 -0.187 0.000 1.082 221 I HN 0.267 nan 8.210 nan 0.000 0.432 222 L N -1.852 119.303 121.223 -0.114 0.000 2.200 222 L HA 0.229 4.597 4.340 0.047 0.000 0.200 222 L C 1.101 177.930 176.870 -0.067 0.000 1.072 222 L CA 0.762 55.554 54.840 -0.079 0.000 0.787 222 L CB -1.256 40.757 42.059 -0.077 0.000 0.957 222 L HN -0.111 nan 8.230 nan 0.000 0.459 223 D N 2.140 122.491 120.400 -0.081 0.000 2.402 223 D HA 0.025 4.693 4.640 0.047 0.000 0.268 223 D C -1.456 174.810 176.300 -0.058 0.000 1.294 223 D CA -1.035 52.925 54.000 -0.067 0.000 0.945 223 D CB 1.275 42.028 40.800 -0.078 0.000 1.112 223 D HN 0.121 nan 8.370 nan 0.000 0.517 224 P HA -0.158 nan 4.420 nan 0.000 0.218 224 P C 0.760 178.035 177.300 -0.042 0.000 1.146 224 P CA 0.842 63.920 63.100 -0.036 0.000 0.820 224 P CB 0.328 32.012 31.700 -0.027 0.000 0.778 225 D N -1.017 119.356 120.400 -0.045 0.000 2.144 225 D HA -0.068 4.600 4.640 0.047 0.000 0.199 225 D C 1.076 177.337 176.300 -0.066 0.000 0.984 225 D CA 0.981 54.952 54.000 -0.048 0.000 0.834 225 D CB -0.549 40.226 40.800 -0.041 0.000 0.955 225 D HN 0.167 nan 8.370 nan 0.000 0.465 226 S N 0.951 116.604 115.700 -0.078 0.000 2.585 226 S HA 0.100 4.598 4.470 0.047 0.000 0.273 226 S C -1.447 173.069 174.600 -0.140 0.000 1.339 226 S CA -1.184 56.947 58.200 -0.115 0.000 1.028 226 S CB 1.428 64.573 63.200 -0.091 0.000 0.906 226 S HN -0.077 nan 8.310 nan 0.000 0.528 227 P HA 0.057 nan 4.420 nan 0.000 0.235 227 P C -0.526 176.655 177.300 -0.198 0.000 1.177 227 P CA 0.341 63.296 63.100 -0.241 0.000 0.785 227 P CB -0.033 31.475 31.700 -0.320 0.000 0.885 228 Y N 1.623 121.877 120.300 -0.076 0.000 2.496 228 Y HA 0.080 4.659 4.550 0.049 0.000 0.334 228 Y C 2.122 177.961 175.900 -0.102 0.000 1.080 228 Y CA -0.307 57.737 58.100 -0.093 0.000 1.355 228 Y CB -0.058 38.306 38.460 -0.159 0.000 1.193 228 Y HN -0.064 nan 8.280 nan 0.000 0.523 229 I N 0.119 120.734 120.570 0.076 0.000 2.729 229 I HA 0.537 4.735 4.170 0.047 0.000 0.256 229 I C 0.680 176.769 176.117 -0.047 0.000 1.115 229 I CA 0.151 61.463 61.300 0.021 0.000 1.446 229 I CB 0.290 38.322 38.000 0.053 0.000 1.176 229 I HN 0.423 nan 8.210 nan 0.000 0.446 230 A N 1.421 124.160 122.820 -0.135 0.000 2.475 230 A HA 0.692 5.040 4.320 0.047 0.000 0.301 230 A C -1.451 175.813 177.584 -0.533 0.000 1.059 230 A CA -0.464 51.326 52.037 -0.412 0.000 0.710 230 A CB 1.749 20.367 19.000 -0.636 0.000 1.288 230 A HN 0.333 nan 8.150 nan 0.000 0.408 231 L N 2.262 123.150 121.223 -0.558 0.000 2.321 231 L HA 0.515 4.883 4.340 0.047 0.000 0.272 231 L C 0.338 176.977 176.870 -0.385 0.000 1.050 231 L CA 0.001 54.618 54.840 -0.372 0.000 0.893 231 L CB 0.715 42.631 42.059 -0.237 0.000 1.272 231 L HN 0.612 nan 8.230 nan 0.000 0.435 232 S N 4.397 119.868 115.700 -0.382 0.000 2.509 232 S HA 0.224 4.723 4.470 0.047 0.000 0.287 232 S C 0.108 174.750 174.600 0.070 0.000 1.248 232 S CA -0.335 57.790 58.200 -0.125 0.000 1.089 232 S CB -0.596 62.677 63.200 0.122 0.000 0.900 232 S HN 0.793 nan 8.310 nan 0.000 0.496 233 C N 4.315 123.654 119.300 0.064 0.000 2.399 233 C HA 0.784 5.272 4.460 0.047 0.000 0.348 233 C C 0.951 175.785 174.990 -0.259 0.000 1.183 233 C CA -1.013 58.025 59.018 0.033 0.000 2.023 233 C CB 0.651 28.539 27.740 0.246 0.000 2.361 233 C HN 0.998 nan 8.230 nan 0.000 0.521 234 A N 1.284 123.657 122.820 -0.745 0.000 2.515 234 A HA 0.469 4.817 4.320 0.047 0.000 0.263 234 A C 1.109 178.449 177.584 -0.407 0.000 1.096 234 A CA 0.817 52.359 52.037 -0.825 0.000 0.769 234 A CB -0.925 17.244 19.000 -1.385 0.000 1.040 234 A HN 2.185 nan 8.150 nan 0.000 0.505 235 G N 1.207 109.798 108.800 -0.348 0.000 2.155 235 G HA2 0.286 4.274 3.960 0.047 0.000 0.135 235 G HA3 0.286 4.274 3.960 0.047 0.000 0.135 235 G C 1.346 176.226 174.900 -0.033 0.000 1.023 235 G CA 0.605 45.625 45.100 -0.133 0.000 0.688 235 G HN 2.618 nan 8.290 nan 0.000 0.499 236 G N -1.173 107.604 108.800 -0.038 0.000 2.189 236 G HA2 -0.245 3.743 3.960 0.047 0.000 0.267 236 G HA3 -0.245 3.743 3.960 0.047 0.000 0.267 236 G C 0.570 175.542 174.900 0.121 0.000 0.975 236 G CA 0.799 45.924 45.100 0.042 0.000 0.644 236 G HN 1.396 nan 8.290 nan 0.000 0.537 237 I N -0.057 120.576 120.570 0.105 0.000 2.836 237 I HA 0.430 4.628 4.170 0.047 0.000 0.285 237 I C 0.506 176.779 176.117 0.259 0.000 1.174 237 I CA -0.206 61.188 61.300 0.156 0.000 1.405 237 I CB 0.543 38.611 38.000 0.114 0.000 1.385 237 I HN 0.236 nan 8.210 nan 0.000 0.594 238 W N 7.374 128.702 121.300 0.047 0.000 2.884 238 W HA 0.529 5.215 4.660 0.044 0.000 0.336 238 W C -1.858 174.674 176.519 0.021 0.000 1.038 238 W CA -0.710 56.655 57.345 0.034 0.000 1.247 238 W CB 1.199 30.674 29.460 0.025 0.000 1.351 238 W HN 0.267 nan 8.180 nan 0.000 0.446 239 I N 5.592 125.995 120.570 -0.277 0.000 2.412 239 I HA 0.442 4.640 4.170 0.047 0.000 0.296 239 I C 0.245 176.214 176.117 -0.246 0.000 0.987 239 I CA -0.227 60.976 61.300 -0.160 0.000 1.180 239 I CB 2.347 40.266 38.000 -0.135 0.000 1.340 239 I HN 0.151 nan 8.210 nan 0.000 0.455 240 T N 3.140 117.670 114.554 -0.040 0.000 2.901 240 T HA 0.351 4.729 4.350 0.047 0.000 0.293 240 T C 0.976 175.668 174.700 -0.013 0.000 1.084 240 T CA -0.341 61.759 62.100 0.000 0.000 1.008 240 T CB 1.929 70.888 68.868 0.152 0.000 1.170 240 T HN 0.658 nan 8.240 nan 0.000 0.509 241 A N 0.440 123.252 122.820 -0.014 0.000 2.032 241 A HA 0.128 4.476 4.320 0.047 0.000 0.221 241 A C 1.397 178.977 177.584 -0.008 0.000 1.165 241 A CA 1.965 53.987 52.037 -0.023 0.000 0.645 241 A CB -1.026 17.963 19.000 -0.018 0.000 0.807 241 A HN 0.963 nan 8.150 nan 0.000 0.453 242 E N -0.338 119.871 120.200 0.015 0.000 2.206 242 E HA 0.523 4.901 4.350 0.047 0.000 0.244 242 E C -0.170 176.446 176.600 0.027 0.000 1.055 242 E CA 0.233 56.644 56.400 0.019 0.000 0.970 242 E CB -0.338 29.378 29.700 0.027 0.000 1.256 242 E HN 0.480 nan 8.360 nan 0.000 0.456 243 T N -0.925 113.637 114.554 0.014 0.000 2.660 243 T HA 0.333 4.711 4.350 0.047 0.000 0.299 243 T C -1.435 173.268 174.700 0.005 0.000 1.763 243 T CA -0.433 61.678 62.100 0.019 0.000 0.959 243 T CB 1.334 70.224 68.868 0.036 0.000 1.935 243 T HN 0.301 nan 8.240 nan 0.000 0.470 244 E N -0.271 119.935 120.200 0.009 0.000 2.396 244 E HA 0.798 5.177 4.350 0.047 0.000 0.251 244 E C -0.129 176.472 176.600 0.000 0.000 0.949 244 E CA -0.451 55.950 56.400 0.002 0.000 0.834 244 E CB 1.859 31.563 29.700 0.008 0.000 1.309 244 E HN 0.843 nan 8.360 nan 0.000 0.405 253 L N 0.544 121.920 121.223 0.254 0.000 3.086 253 L HA 0.645 5.013 4.340 0.047 0.000 0.274 253 L C 1.388 178.394 176.870 0.228 0.000 1.184 253 L CA 0.561 55.552 54.840 0.253 0.000 1.002 253 L CB 0.633 42.792 42.059 0.166 0.000 1.383 253 L HN 0.258 nan 8.230 nan 0.000 0.582 254 A N -0.120 122.780 122.820 0.133 0.000 1.986 254 A HA -0.220 4.128 4.320 0.047 0.000 0.220 254 A C 1.858 179.471 177.584 0.048 0.000 1.171 254 A CA 1.877 53.914 52.037 0.001 0.000 0.640 254 A CB -0.910 17.920 19.000 -0.283 0.000 0.811 254 A HN 0.685 nan 8.150 nan 0.000 0.451 255 W N -0.023 121.397 121.300 0.201 0.000 2.364 255 W HA -0.123 4.550 4.660 0.022 0.000 0.281 255 W C 2.217 178.809 176.519 0.122 0.000 1.219 255 W CA 1.667 59.113 57.345 0.169 0.000 1.220 255 W CB -0.233 29.317 29.460 0.150 0.000 1.127 255 W HN 0.511 nan 8.180 nan 0.000 0.556 256 K N 0.933 121.506 120.400 0.290 0.000 2.262 256 K HA -0.042 4.306 4.320 0.047 0.000 0.200 256 K C 2.247 178.903 176.600 0.092 0.000 1.049 256 K CA 1.518 57.911 56.287 0.176 0.000 0.979 256 K CB 0.061 32.649 32.500 0.147 0.000 0.773 256 K HN -0.074 nan 8.250 nan 0.000 0.474 257 K N 0.447 120.898 120.400 0.085 0.000 2.379 257 K HA 0.072 4.420 4.320 0.047 0.000 0.194 257 K C -0.485 175.863 176.600 -0.420 0.000 1.031 257 K CA 0.588 56.822 56.287 -0.090 0.000 1.037 257 K CB -0.124 32.365 32.500 -0.018 0.000 0.824 257 K HN 0.338 nan 8.250 nan 0.000 0.516 258 H N -1.147 117.884 119.070 -0.067 0.000 2.759 258 H HA 0.288 4.869 4.556 0.042 0.000 0.354 258 H C 0.602 175.896 175.328 -0.057 0.000 1.074 258 H CA -0.693 55.273 56.048 -0.136 0.000 1.226 258 H CB 2.145 31.785 29.762 -0.204 0.000 1.648 258 H HN 0.161 nan 8.280 nan 0.000 0.529 259 Q N 2.432 122.247 119.800 0.025 0.000 2.124 259 Q HA -0.026 4.342 4.340 0.047 0.000 0.202 259 Q C -0.312 175.780 176.000 0.152 0.000 0.977 259 Q CA 1.365 57.234 55.803 0.111 0.000 0.850 259 Q CB 0.301 29.134 28.738 0.158 0.000 0.901 259 Q HN 0.644 nan 8.270 nan 0.000 0.429 260 M N 1.029 120.714 119.600 0.142 0.000 2.060 260 M HA 0.446 4.954 4.480 0.047 0.000 0.231 260 M C -2.643 173.655 176.300 -0.002 0.000 0.936 260 M CA -1.921 53.442 55.300 0.105 0.000 0.981 260 M CB 2.032 34.695 32.600 0.104 0.000 2.216 260 M HN -0.196 nan 8.290 nan 0.000 0.399 261 P HA 0.470 nan 4.420 nan 0.000 0.274 261 P C -0.803 176.142 177.300 -0.591 0.000 1.231 261 P CA 0.042 62.816 63.100 -0.544 0.000 0.790 261 P CB 1.568 32.759 31.700 -0.850 0.000 0.951 262 A N 2.460 124.755 122.820 -0.876 0.000 2.387 262 A HA 0.806 5.154 4.320 0.047 0.000 0.303 262 A C -1.555 175.401 177.584 -1.047 0.000 1.145 262 A CA -0.578 51.041 52.037 -0.698 0.000 0.801 262 A CB 1.394 20.064 19.000 -0.551 0.000 1.342 262 A HN 0.569 nan 8.150 nan 0.000 0.440 263 W N 1.384 122.366 121.300 -0.530 0.000 2.822 263 W HA 0.283 4.964 4.660 0.035 0.000 0.317 263 W C -1.266 175.066 176.519 -0.311 0.000 1.033 263 W CA -0.462 56.700 57.345 -0.306 0.000 1.252 263 W CB 0.865 30.310 29.460 -0.025 0.000 1.186 263 W HN 0.875 nan 8.180 nan 0.000 0.383 264 H N 2.040 121.143 119.070 0.054 0.000 2.511 264 H HA 0.385 4.969 4.556 0.046 0.000 0.346 264 H C -0.124 175.228 175.328 0.040 0.000 1.128 264 H CA -0.625 55.445 56.048 0.036 0.000 1.342 264 H CB 1.864 31.578 29.762 -0.081 0.000 1.470 264 H HN 0.153 nan 8.280 nan 0.000 0.546 265 L N 3.723 125.045 121.223 0.166 0.000 2.599 265 L HA 0.253 4.621 4.340 0.047 0.000 0.241 265 L C -0.865 176.059 176.870 0.091 0.000 1.207 265 L CA -0.421 54.405 54.840 -0.023 0.000 0.987 265 L CB -0.152 41.763 42.059 -0.240 0.000 1.318 265 L HN 0.467 nan 8.230 nan 0.000 0.458 266 V N 1.126 121.066 119.914 0.044 0.000 3.332 266 V HA 0.348 4.496 4.120 0.047 0.000 0.305 266 V C 0.908 177.096 176.094 0.157 0.000 1.114 266 V CA 0.462 62.819 62.300 0.096 0.000 1.194 266 V CB 0.592 32.416 31.823 0.002 0.000 1.027 266 V HN 0.815 nan 8.190 nan 0.000 0.492 267 T N -1.060 113.586 114.554 0.153 0.000 2.841 267 T HA 0.696 5.074 4.350 0.047 0.000 0.296 267 T C 0.709 175.466 174.700 0.096 0.000 1.166 267 T CA -0.133 62.035 62.100 0.114 0.000 1.007 267 T CB 1.767 70.686 68.868 0.084 0.000 1.253 267 T HN 0.891 nan 8.240 nan 0.000 0.511 268 A N 1.552 124.411 122.820 0.065 0.000 1.859 268 A HA -0.153 4.195 4.320 0.047 0.000 0.218 268 A C 1.856 179.485 177.584 0.074 0.000 1.209 268 A CA 2.349 54.423 52.037 0.063 0.000 0.639 268 A CB -1.294 17.729 19.000 0.039 0.000 0.835 268 A HN 1.009 nan 8.150 nan 0.000 0.450 269 D N -1.269 119.173 120.400 0.070 0.000 2.349 269 D HA 0.211 4.879 4.640 0.047 0.000 0.224 269 D C 1.025 177.394 176.300 0.115 0.000 1.029 269 D CA 0.867 54.917 54.000 0.083 0.000 0.879 269 D CB -0.890 39.952 40.800 0.070 0.000 0.906 269 D HN 1.076 nan 8.370 nan 0.000 0.528 270 G N 1.116 109.994 108.800 0.130 0.000 2.324 270 G HA2 -0.286 3.702 3.960 0.047 0.000 0.292 270 G HA3 -0.286 3.702 3.960 0.047 0.000 0.292 270 G C 0.113 175.139 174.900 0.211 0.000 1.079 270 G CA 0.008 45.209 45.100 0.168 0.000 1.026 270 G HN 0.350 nan 8.290 nan 0.000 0.506 271 Q N -0.513 119.410 119.800 0.205 0.000 2.215 271 Q HA 0.491 4.859 4.340 0.047 0.000 0.337 271 Q C 1.050 177.177 176.000 0.212 0.000 0.887 271 Q CA 0.537 56.493 55.803 0.255 0.000 1.134 271 Q CB 0.538 29.381 28.738 0.175 0.000 1.303 271 Q HN 0.830 nan 8.270 nan 0.000 0.421 272 G N -0.333 108.646 108.800 0.297 0.000 2.552 272 G HA2 0.528 4.516 3.960 0.047 0.000 0.318 272 G HA3 0.528 4.516 3.960 0.047 0.000 0.318 272 G C -0.838 174.300 174.900 0.398 0.000 1.240 272 G CA -0.562 44.781 45.100 0.405 0.000 1.002 272 G HN 0.309 nan 8.290 nan 0.000 0.493 273 I N -0.785 120.021 120.570 0.394 0.000 2.662 273 I HA 0.585 4.783 4.170 0.047 0.000 0.291 273 I C 0.334 176.631 176.117 0.299 0.000 1.046 273 I CA -0.061 61.439 61.300 0.334 0.000 1.361 273 I CB 2.053 40.249 38.000 0.326 0.000 1.429 273 I HN 0.458 nan 8.210 nan 0.000 0.558 274 T N 7.689 122.361 114.554 0.197 0.000 2.928 274 T HA 0.437 4.815 4.350 0.047 0.000 0.296 274 T C -1.459 173.137 174.700 -0.173 0.000 1.000 274 T CA -0.679 61.446 62.100 0.042 0.000 0.989 274 T CB 0.475 69.438 68.868 0.157 0.000 1.005 274 T HN 0.690 nan 8.240 nan 0.000 0.442 275 L N 6.093 127.095 121.223 -0.367 0.000 2.305 275 L HA 0.853 5.221 4.340 0.047 0.000 0.284 275 L C -1.319 175.411 176.870 -0.233 0.000 1.013 275 L CA -0.696 53.861 54.840 -0.472 0.000 0.819 275 L CB 1.201 42.620 42.059 -1.067 0.000 1.227 275 L HN 0.509 nan 8.230 nan 0.000 0.417 276 V N 4.672 124.501 119.914 -0.141 0.000 2.459 276 V HA 0.332 4.480 4.120 0.047 0.000 0.295 276 V C -0.064 176.122 176.094 0.154 0.000 1.029 276 V CA -0.739 61.577 62.300 0.027 0.000 0.874 276 V CB 1.660 33.565 31.823 0.136 0.000 0.985 276 V HN 0.763 nan 8.190 nan 0.000 0.438 277 N N 5.790 124.610 118.700 0.200 0.000 2.558 277 N HA 0.296 5.064 4.740 0.047 0.000 0.233 277 N C -0.159 175.476 175.510 0.208 0.000 1.038 277 N CA -0.369 52.836 53.050 0.259 0.000 0.934 277 N CB 0.780 39.513 38.487 0.410 0.000 1.175 277 N HN 0.810 nan 8.380 nan 0.000 0.512 278 I N 0.012 120.678 120.570 0.161 0.000 3.004 278 I HA 0.421 4.619 4.170 0.047 0.000 0.287 278 I C 1.309 177.482 176.117 0.092 0.000 1.144 278 I CA -0.799 60.538 61.300 0.061 0.000 1.353 278 I CB 0.471 38.409 38.000 -0.103 0.000 1.417 278 I HN 0.213 nan 8.210 nan 0.000 0.602 279 G N 2.156 110.993 108.800 0.061 0.000 2.711 279 G HA2 0.340 4.328 3.960 0.047 0.000 0.186 279 G HA3 0.340 4.328 3.960 0.047 0.000 0.186 279 G C -0.250 174.692 174.900 0.071 0.000 1.635 279 G CA 0.143 45.298 45.100 0.093 0.000 1.065 279 G HN 0.722 nan 8.290 nan 0.000 0.545 280 V N -1.342 118.610 119.914 0.062 0.000 2.876 280 V HA 0.773 4.921 4.120 0.047 0.000 0.312 280 V C 0.231 176.341 176.094 0.026 0.000 1.085 280 V CA 0.989 63.319 62.300 0.050 0.000 0.945 280 V CB 1.044 32.918 31.823 0.085 0.000 1.017 280 V HN 2.445 nan 8.190 nan 0.000 0.428 281 G N 5.899 114.703 108.800 0.007 0.000 2.662 281 G HA2 -0.048 3.940 3.960 0.047 0.000 0.686 281 G HA3 -0.048 3.940 3.960 0.047 0.000 0.686 281 G C -2.360 172.517 174.900 -0.038 0.000 1.271 281 G CA -0.111 44.989 45.100 0.001 0.000 0.816 281 G HN 0.757 nan 8.290 nan 0.000 0.608 282 P HA 0.088 nan 4.420 nan 0.000 0.236 282 P C 1.619 178.875 177.300 -0.074 0.000 1.177 282 P CA 1.209 64.263 63.100 -0.076 0.000 0.773 282 P CB 0.300 31.958 31.700 -0.070 0.000 0.878 283 S N 0.901 116.578 115.700 -0.039 0.000 2.356 283 S HA -0.127 4.371 4.470 0.047 0.000 0.223 283 S C 1.778 176.337 174.600 -0.069 0.000 1.032 283 S CA 1.700 59.880 58.200 -0.033 0.000 1.005 283 S CB -0.842 62.361 63.200 0.005 0.000 0.867 283 S HN 0.243 nan 8.310 nan 0.000 0.449 284 N N 2.047 120.705 118.700 -0.070 0.000 2.084 284 N HA 0.020 4.788 4.740 0.047 0.000 0.190 284 N C 1.804 177.190 175.510 -0.208 0.000 1.030 284 N CA 1.237 54.221 53.050 -0.109 0.000 0.849 284 N CB -0.591 37.860 38.487 -0.060 0.000 1.012 284 N HN 0.384 nan 8.380 nan 0.000 0.423 285 A N 1.306 123.990 122.820 -0.227 0.000 1.892 285 A HA -0.275 4.073 4.320 0.047 0.000 0.218 285 A C 2.102 179.481 177.584 -0.342 0.000 1.188 285 A CA 1.998 53.823 52.037 -0.353 0.000 0.631 285 A CB -0.701 18.111 19.000 -0.313 0.000 0.822 285 A HN 0.371 nan 8.150 nan 0.000 0.447 286 K N -1.128 119.137 120.400 -0.226 0.000 2.002 286 K HA -0.150 4.198 4.320 0.047 0.000 0.209 286 K C 2.052 178.528 176.600 -0.207 0.000 1.048 286 K CA 1.996 58.181 56.287 -0.171 0.000 0.930 286 K CB -0.592 31.846 32.500 -0.104 0.000 0.714 286 K HN 0.391 nan 8.250 nan 0.000 0.438 287 T N 1.734 116.150 114.554 -0.231 0.000 2.624 287 T HA -0.215 4.163 4.350 0.047 0.000 0.268 287 T C 1.791 176.169 174.700 -0.536 0.000 1.041 287 T CA 1.754 63.652 62.100 -0.336 0.000 1.159 287 T CB -0.310 68.395 68.868 -0.272 0.000 0.863 287 T HN 0.302 nan 8.240 nan 0.000 0.434 288 I N 0.517 120.812 120.570 -0.458 0.000 2.394 288 I HA -0.096 4.103 4.170 0.047 0.000 0.251 288 I C 2.242 178.136 176.117 -0.373 0.000 1.136 288 I CA 0.877 61.929 61.300 -0.413 0.000 1.425 288 I CB -0.408 37.395 38.000 -0.329 0.000 1.079 288 I HN 0.296 nan 8.210 nan 0.000 0.425 289 C N 0.422 119.491 119.300 -0.384 0.000 2.450 289 C HA -0.069 4.419 4.460 0.047 0.000 0.279 289 C C 2.339 177.268 174.990 -0.101 0.000 1.335 289 C CA 0.461 59.314 59.018 -0.275 0.000 1.749 289 C CB -1.169 26.474 27.740 -0.161 0.000 1.963 289 C HN 0.506 nan 8.230 nan 0.000 0.501 290 D N 0.259 120.546 120.400 -0.188 0.000 2.144 290 D HA -0.115 4.553 4.640 0.047 0.000 0.199 290 D C 1.875 177.966 176.300 -0.349 0.000 0.984 290 D CA 1.395 55.265 54.000 -0.216 0.000 0.834 290 D CB -0.338 40.327 40.800 -0.224 0.000 0.955 290 D HN 0.604 nan 8.370 nan 0.000 0.465 291 H N 0.210 119.165 119.070 -0.191 0.000 2.355 291 H HA 0.099 4.683 4.556 0.046 0.000 0.303 291 H C 2.532 177.686 175.328 -0.290 0.000 1.061 291 H CA 0.127 56.041 56.048 -0.224 0.000 1.368 291 H CB -0.640 29.017 29.762 -0.175 0.000 1.412 291 H HN 0.103 nan 8.280 nan 0.000 0.523 292 L N 0.653 121.795 121.223 -0.135 0.000 2.043 292 L HA -0.221 4.147 4.340 0.047 0.000 0.212 292 L C 2.739 179.582 176.870 -0.045 0.000 1.075 292 L CA 1.096 55.863 54.840 -0.123 0.000 0.752 292 L CB -0.519 41.512 42.059 -0.046 0.000 0.891 292 L HN 0.242 nan 8.230 nan 0.000 0.432 293 A N -0.659 122.121 122.820 -0.067 0.000 1.940 293 A HA -0.277 4.071 4.320 0.047 0.000 0.221 293 A C 2.288 179.632 177.584 -0.400 0.000 1.190 293 A CA 2.271 54.166 52.037 -0.236 0.000 0.647 293 A CB -1.137 17.259 19.000 -1.007 0.000 0.821 293 A HN 0.279 nan 8.150 nan 0.000 0.457 294 V N -0.106 119.453 119.914 -0.590 0.000 2.568 294 V HA -0.219 3.929 4.120 0.047 0.000 0.253 294 V C 2.134 178.046 176.094 -0.302 0.000 1.072 294 V CA 1.940 63.909 62.300 -0.552 0.000 1.084 294 V CB -0.485 31.090 31.823 -0.413 0.000 0.676 294 V HN 0.610 nan 8.190 nan 0.000 0.469 295 L N -0.932 120.168 121.223 -0.205 0.000 2.591 295 L HA 0.194 4.563 4.340 0.047 0.000 0.228 295 L C 0.861 177.581 176.870 -0.249 0.000 1.133 295 L CA -0.219 54.545 54.840 -0.127 0.000 0.880 295 L CB -0.252 41.767 42.059 -0.068 0.000 1.033 295 L HN 0.221 nan 8.230 nan 0.000 0.450 296 R N -0.861 119.464 120.500 -0.293 0.000 3.079 296 R HA -0.138 4.230 4.340 0.047 0.000 0.254 296 R C -2.382 173.796 176.300 -0.203 0.000 0.900 296 R CA 0.015 55.932 56.100 -0.305 0.000 0.641 296 R CB -2.149 27.780 30.300 -0.619 0.000 1.307 296 R HN 0.209 nan 8.270 nan 0.000 0.477 297 P HA 0.079 nan 4.420 nan 0.000 0.273 297 P C 0.280 177.434 177.300 -0.244 0.000 1.250 297 P CA -0.350 62.675 63.100 -0.125 0.000 0.793 297 P CB 0.611 32.320 31.700 0.015 0.000 1.011 298 D N -1.003 119.185 120.400 -0.354 0.000 2.301 298 D HA 0.130 4.798 4.640 0.047 0.000 0.206 298 D C 0.108 176.182 176.300 -0.377 0.000 0.979 298 D CA 0.868 54.616 54.000 -0.420 0.000 0.874 298 D CB 0.569 40.953 40.800 -0.693 0.000 0.968 298 D HN 0.062 nan 8.370 nan 0.000 0.510 299 V N 0.414 120.119 119.914 -0.348 0.000 3.088 299 V HA 0.393 4.541 4.120 0.047 0.000 0.272 299 V C -2.187 173.919 176.094 0.021 0.000 1.611 299 V CA -0.954 61.227 62.300 -0.198 0.000 0.990 299 V CB 1.475 33.245 31.823 -0.089 0.000 1.234 299 V HN 0.149 nan 8.190 nan 0.000 0.453 300 W N 6.144 127.472 121.300 0.046 0.000 2.883 300 W HA 0.882 5.571 4.660 0.049 0.000 0.335 300 W C -2.277 174.315 176.519 0.121 0.000 1.083 300 W CA -1.724 55.626 57.345 0.008 0.000 1.233 300 W CB 1.058 30.509 29.460 -0.015 0.000 1.412 300 W HN 0.485 nan 8.180 nan 0.000 0.490 301 L N 4.700 126.120 121.223 0.328 0.000 2.341 301 L HA 0.511 4.880 4.340 0.047 0.000 0.278 301 L C -0.062 176.972 176.870 0.273 0.000 1.005 301 L CA -1.330 53.685 54.840 0.292 0.000 0.818 301 L CB 1.820 43.978 42.059 0.164 0.000 1.259 301 L HN 0.619 nan 8.230 nan 0.000 0.418 302 M N 6.117 125.898 119.600 0.301 0.000 2.077 302 M HA 0.486 4.994 4.480 0.047 0.000 0.348 302 M C -0.776 175.596 176.300 0.121 0.000 1.252 302 M CA 0.039 55.477 55.300 0.230 0.000 1.096 302 M CB 0.119 32.823 32.600 0.174 0.000 1.568 302 M HN 0.397 nan 8.290 nan 0.000 0.456 303 I N 3.720 124.298 120.570 0.013 0.000 2.428 303 I HA 0.861 5.059 4.170 0.047 0.000 0.279 303 I C 0.054 176.066 176.117 -0.176 0.000 1.040 303 I CA -0.538 60.700 61.300 -0.104 0.000 1.171 303 I CB 0.457 38.241 38.000 -0.361 0.000 1.312 303 I HN 0.717 nan 8.210 nan 0.000 0.470 304 G N 4.789 113.637 108.800 0.080 0.000 2.949 304 G HA2 0.545 4.533 3.960 0.047 0.000 0.285 304 G HA3 0.545 4.533 3.960 0.047 0.000 0.285 304 G C -0.986 174.091 174.900 0.295 0.000 1.395 304 G CA -0.646 44.525 45.100 0.118 0.000 0.901 304 G HN 0.741 nan 8.290 nan 0.000 0.519 305 H N -2.245 116.941 119.070 0.194 0.000 2.517 305 H HA 0.757 5.341 4.556 0.047 0.000 0.346 305 H C 0.023 175.389 175.328 0.064 0.000 1.222 305 H CA -0.404 55.718 56.048 0.123 0.000 1.314 305 H CB 1.054 30.838 29.762 0.037 0.000 1.609 305 H HN 1.080 nan 8.280 nan 0.000 0.571 306 C N -1.384 117.973 119.300 0.095 0.000 3.306 306 C HA 0.727 5.215 4.460 0.047 0.000 0.335 306 C C 0.374 175.401 174.990 0.061 0.000 1.382 306 C CA -0.543 58.491 59.018 0.027 0.000 1.254 306 C CB 1.133 28.864 27.740 -0.014 0.000 1.555 306 C HN 1.158 nan 8.230 nan 0.000 0.463 307 G N 0.417 109.254 108.800 0.062 0.000 2.338 307 G HA2 0.591 4.579 3.960 0.047 0.000 0.298 307 G HA3 0.591 4.579 3.960 0.047 0.000 0.298 307 G C 0.272 175.193 174.900 0.035 0.000 1.140 307 G CA 0.194 45.351 45.100 0.096 0.000 0.860 307 G HN 1.564 nan 8.290 nan 0.000 0.470 308 G N 0.634 109.449 108.800 0.025 0.000 2.390 308 G HA2 0.425 4.413 3.960 0.047 0.000 0.270 308 G HA3 0.425 4.413 3.960 0.047 0.000 0.270 308 G C 0.674 175.587 174.900 0.022 0.000 1.211 308 G CA -0.608 44.482 45.100 -0.016 0.000 0.842 308 G HN 0.573 nan 8.290 nan 0.000 0.519 309 L N 1.526 122.753 121.223 0.006 0.000 2.664 309 L HA 0.300 4.668 4.340 0.047 0.000 0.233 309 L C 0.793 177.730 176.870 0.111 0.000 1.113 309 L CA -0.146 54.745 54.840 0.085 0.000 0.896 309 L CB -0.053 42.031 42.059 0.041 0.000 1.163 309 L HN 0.242 nan 8.230 nan 0.000 0.497 310 R N 0.636 121.125 120.500 -0.019 0.000 2.532 310 R HA 0.134 4.502 4.340 0.047 0.000 0.295 310 R C 0.805 176.934 176.300 -0.285 0.000 0.968 310 R CA -0.250 55.818 56.100 -0.053 0.000 0.916 310 R CB 1.571 31.841 30.300 -0.050 0.000 1.124 310 R HN 0.035 nan 8.270 nan 0.000 0.463 311 E N 1.494 121.547 120.200 -0.245 0.000 2.097 311 E HA -0.202 4.176 4.350 0.047 0.000 0.196 311 E C 0.673 177.128 176.600 -0.242 0.000 1.000 311 E CA 1.952 58.117 56.400 -0.392 0.000 0.804 311 E CB 0.338 30.052 29.700 0.023 0.000 0.740 311 E HN 0.605 nan 8.360 nan 0.000 0.454 312 S N 1.799 117.421 115.700 -0.130 0.000 2.426 312 S HA -0.275 4.223 4.470 0.047 0.000 0.220 312 S C 0.786 175.318 174.600 -0.114 0.000 1.040 312 S CA 1.411 59.555 58.200 -0.093 0.000 1.094 312 S CB -0.925 62.238 63.200 -0.061 0.000 1.072 312 S HN 0.552 nan 8.310 nan 0.000 0.415 313 Q N 1.946 121.676 119.800 -0.116 0.000 2.394 313 Q HA 0.238 4.606 4.340 0.047 0.000 0.347 313 Q C -0.373 175.551 176.000 -0.126 0.000 1.144 313 Q CA 0.273 56.007 55.803 -0.115 0.000 1.050 313 Q CB 0.060 28.732 28.738 -0.110 0.000 1.188 313 Q HN 0.446 nan 8.270 nan 0.000 0.406 314 A N 3.509 126.261 122.820 -0.115 0.000 2.354 314 A HA 0.571 4.919 4.320 0.047 0.000 0.321 314 A C -0.173 177.340 177.584 -0.118 0.000 1.125 314 A CA -1.071 50.902 52.037 -0.107 0.000 0.799 314 A CB 0.986 19.931 19.000 -0.093 0.000 1.293 314 A HN 0.808 nan 8.150 nan 0.000 0.452 315 I N 1.433 121.943 120.570 -0.099 0.000 2.742 315 I HA 0.225 4.423 4.170 0.047 0.000 0.287 315 I C 1.446 177.479 176.117 -0.140 0.000 1.186 315 I CA 2.046 63.285 61.300 -0.102 0.000 1.417 315 I CB 0.147 38.103 38.000 -0.073 0.000 1.377 315 I HN 1.100 nan 8.210 nan 0.000 0.556 316 G N 4.200 112.884 108.800 -0.193 0.000 2.253 316 G HA2 -0.195 3.793 3.960 0.047 0.000 0.209 316 G HA3 -0.195 3.793 3.960 0.047 0.000 0.209 316 G C 0.033 174.623 174.900 -0.517 0.000 0.997 316 G CA -0.536 44.389 45.100 -0.291 0.000 0.640 316 G HN 0.549 nan 8.290 nan 0.000 0.496 317 D N 0.230 120.404 120.400 -0.377 0.000 2.382 317 D HA 0.502 5.170 4.640 0.047 0.000 0.240 317 D C 0.231 176.261 176.300 -0.450 0.000 1.146 317 D CA 0.396 54.164 54.000 -0.386 0.000 0.897 317 D CB 0.282 40.966 40.800 -0.193 0.000 1.197 317 D HN 0.351 nan 8.370 nan 0.000 0.432 318 Y N -0.460 119.771 120.300 -0.114 0.000 2.387 318 Y HA 0.484 5.061 4.550 0.046 0.000 0.330 318 Y C 0.214 176.055 175.900 -0.098 0.000 1.133 318 Y CA -0.955 57.065 58.100 -0.133 0.000 1.152 318 Y CB 1.480 39.859 38.460 -0.135 0.000 1.215 318 Y HN -0.057 nan 8.280 nan 0.000 0.466 319 V N 4.547 124.515 119.914 0.090 0.000 2.444 319 V HA 0.275 4.423 4.120 0.047 0.000 0.294 319 V C -1.109 175.001 176.094 0.027 0.000 1.022 319 V CA -0.717 61.595 62.300 0.020 0.000 0.850 319 V CB 1.646 33.455 31.823 -0.024 0.000 0.992 319 V HN 0.459 nan 8.190 nan 0.000 0.426 320 L N 5.642 126.870 121.223 0.007 0.000 2.296 320 L HA 0.846 5.214 4.340 0.047 0.000 0.286 320 L C 0.427 177.276 176.870 -0.035 0.000 1.023 320 L CA -0.328 54.526 54.840 0.022 0.000 0.812 320 L CB 1.204 43.297 42.059 0.056 0.000 1.223 320 L HN 0.718 nan 8.230 nan 0.000 0.421 321 A N 3.719 126.520 122.820 -0.031 0.000 2.409 321 A HA 0.435 4.784 4.320 0.047 0.000 0.262 321 A C 0.249 177.795 177.584 -0.063 0.000 1.113 321 A CA 0.088 52.031 52.037 -0.157 0.000 0.790 321 A CB -0.163 18.643 19.000 -0.323 0.000 1.046 321 A HN 0.967 nan 8.150 nan 0.000 0.496 322 H N 0.251 119.189 119.070 -0.220 0.000 2.923 322 H HA 0.627 5.211 4.556 0.047 0.000 0.268 322 H C -0.309 174.913 175.328 -0.177 0.000 1.148 322 H CA -0.150 55.818 56.048 -0.133 0.000 1.146 322 H CB -0.443 29.273 29.762 -0.077 0.000 1.607 322 H HN 1.159 nan 8.280 nan 0.000 0.566 323 A N -0.068 122.692 122.820 -0.101 0.000 2.522 323 A HA 0.528 4.876 4.320 0.047 0.000 0.294 323 A C -2.297 174.975 177.584 -0.520 0.000 1.001 323 A CA -0.880 51.011 52.037 -0.243 0.000 0.642 323 A CB 0.382 19.266 19.000 -0.193 0.000 1.326 323 A HN 0.147 nan 8.150 nan 0.000 0.435 324 Y N -0.398 119.889 120.300 -0.022 0.000 2.425 324 Y HA 0.631 5.209 4.550 0.047 0.000 0.344 324 Y C -0.247 175.602 175.900 -0.085 0.000 0.969 324 Y CA -0.699 57.365 58.100 -0.059 0.000 1.052 324 Y CB 2.161 40.573 38.460 -0.080 0.000 1.215 324 Y HN 0.625 nan 8.280 nan 0.000 0.451 325 L N 5.323 126.557 121.223 0.018 0.000 2.272 325 L HA 0.488 4.856 4.340 0.047 0.000 0.284 325 L C -0.408 176.436 176.870 -0.043 0.000 1.045 325 L CA -0.700 54.118 54.840 -0.037 0.000 0.842 325 L CB 0.114 42.108 42.059 -0.108 0.000 1.224 325 L HN 0.525 nan 8.230 nan 0.000 0.430 326 R N 3.809 124.287 120.500 -0.037 0.000 2.272 326 R HA 0.203 4.571 4.340 0.047 0.000 0.334 326 R C -0.804 175.421 176.300 -0.125 0.000 1.117 326 R CA -0.238 55.815 56.100 -0.078 0.000 0.966 326 R CB 0.306 30.559 30.300 -0.077 0.000 1.049 326 R HN 0.520 nan 8.270 nan 0.000 0.477 327 D N 1.099 121.387 120.400 -0.186 0.000 2.535 327 D HA -0.037 4.631 4.640 0.047 0.000 0.229 327 D C 0.585 176.594 176.300 -0.486 0.000 1.238 327 D CA 0.107 53.907 54.000 -0.334 0.000 0.824 327 D CB 0.508 41.189 40.800 -0.200 0.000 1.045 327 D HN 0.506 nan 8.370 nan 0.000 0.500 328 D N -0.584 119.643 120.400 -0.288 0.000 2.277 328 D HA -0.138 4.531 4.640 0.047 0.000 0.208 328 D C 0.680 176.925 176.300 -0.092 0.000 0.962 328 D CA 0.795 54.685 54.000 -0.182 0.000 0.865 328 D CB -0.215 40.513 40.800 -0.120 0.000 0.939 328 D HN 0.377 nan 8.370 nan 0.000 0.510 329 H N -1.414 117.644 119.070 -0.019 0.000 4.976 329 H HA -0.235 4.349 4.556 0.047 0.000 0.083 329 H C 1.592 176.907 175.328 -0.021 0.000 0.569 329 H CA 1.330 57.370 56.048 -0.013 0.000 1.128 329 H CB -1.302 28.461 29.762 0.001 0.000 0.529 329 H HN 0.122 nan 8.280 nan 0.000 0.693 330 V N 1.058 121.028 119.914 0.093 0.000 2.688 330 V HA -0.154 3.995 4.120 0.047 0.000 0.256 330 V C 1.418 177.516 176.094 0.006 0.000 1.084 330 V CA 2.076 64.398 62.300 0.036 0.000 1.103 330 V CB -0.203 31.622 31.823 0.005 0.000 0.688 330 V HN 0.342 nan 8.190 nan 0.000 0.480 331 L N -0.572 120.645 121.223 -0.011 0.000 2.728 331 L HA 0.252 4.620 4.340 0.047 0.000 0.238 331 L C 1.586 178.446 176.870 -0.018 0.000 1.143 331 L CA 0.577 55.399 54.840 -0.030 0.000 0.937 331 L CB -0.306 41.713 42.059 -0.066 0.000 1.225 331 L HN 0.301 nan 8.230 nan 0.000 0.507 332 D N 0.912 121.317 120.400 0.009 0.000 2.182 332 D HA -0.148 4.521 4.640 0.047 0.000 0.201 332 D C 2.152 178.455 176.300 0.004 0.000 0.986 332 D CA 1.434 55.444 54.000 0.016 0.000 0.847 332 D CB 0.422 41.252 40.800 0.050 0.000 0.942 332 D HN 0.288 nan 8.370 nan 0.000 0.467 333 A N 0.409 123.230 122.820 0.001 0.000 1.854 333 A HA -0.090 4.258 4.320 0.047 0.000 0.214 333 A C 2.372 179.951 177.584 -0.008 0.000 1.192 333 A CA 1.785 53.820 52.037 -0.003 0.000 0.611 333 A CB -0.702 18.297 19.000 -0.002 0.000 0.832 333 A HN 0.217 nan 8.150 nan 0.000 0.442 334 V N -3.803 116.102 119.914 -0.014 0.000 3.041 334 V HA 0.320 4.468 4.120 0.047 0.000 0.260 334 V C 0.913 176.993 176.094 -0.024 0.000 1.105 334 V CA 0.897 63.185 62.300 -0.021 0.000 1.125 334 V CB -0.275 31.531 31.823 -0.029 0.000 0.730 334 V HN 0.353 nan 8.190 nan 0.000 0.479 335 L N 1.578 122.787 121.223 -0.023 0.000 2.492 335 L HA 0.510 4.878 4.340 0.047 0.000 0.259 335 L C -2.762 174.094 176.870 -0.024 0.000 1.229 335 L CA -1.527 53.301 54.840 -0.021 0.000 0.903 335 L CB 1.965 44.005 42.059 -0.031 0.000 1.114 335 L HN 0.175 nan 8.230 nan 0.000 0.494 336 P HA -0.024 nan 4.420 nan 0.000 0.264 336 P C -2.074 175.213 177.300 -0.023 0.000 1.173 336 P CA -0.505 62.589 63.100 -0.011 0.000 0.761 336 P CB 0.248 31.944 31.700 -0.007 0.000 0.794 337 P HA -0.171 nan 4.420 nan 0.000 0.223 337 P C 0.739 178.020 177.300 -0.031 0.000 1.144 337 P CA 1.317 64.402 63.100 -0.024 0.000 0.783 337 P CB -0.200 31.499 31.700 -0.002 0.000 0.771 338 D N -1.464 118.922 120.400 -0.023 0.000 2.349 338 D HA -0.060 4.608 4.640 0.047 0.000 0.224 338 D C 0.502 176.779 176.300 -0.037 0.000 1.029 338 D CA 0.348 54.333 54.000 -0.025 0.000 0.879 338 D CB -0.432 40.360 40.800 -0.014 0.000 0.906 338 D HN 0.091 nan 8.370 nan 0.000 0.528 339 I N 3.147 123.686 120.570 -0.051 0.000 2.416 339 I HA 0.188 4.386 4.170 0.047 0.000 0.288 339 I C -2.008 174.030 176.117 -0.132 0.000 1.051 339 I CA -2.502 58.757 61.300 -0.068 0.000 1.375 339 I CB 0.288 38.256 38.000 -0.053 0.000 1.407 339 I HN -0.108 nan 8.210 nan 0.000 0.516 340 P HA 0.366 nan 4.420 nan 0.000 0.280 340 P C -0.626 176.490 177.300 -0.307 0.000 1.244 340 P CA -0.293 62.715 63.100 -0.154 0.000 0.784 340 P CB 1.427 33.074 31.700 -0.088 0.000 0.913 341 I N 5.510 125.918 120.570 -0.269 0.000 2.359 341 I HA 0.261 4.459 4.170 0.047 0.000 0.284 341 I C -1.608 174.505 176.117 -0.006 0.000 1.018 341 I CA -2.200 58.895 61.300 -0.342 0.000 1.173 341 I CB 1.589 39.391 38.000 -0.331 0.000 1.326 341 I HN 0.240 nan 8.210 nan 0.000 0.462 342 P HA 0.264 nan 4.420 nan 0.000 0.276 342 P C -0.684 176.776 177.300 0.268 0.000 1.261 342 P CA -0.430 62.748 63.100 0.129 0.000 0.800 342 P CB 1.123 32.878 31.700 0.092 0.000 1.066 343 S N 0.183 115.980 115.700 0.162 0.000 2.617 343 S HA 0.480 4.978 4.470 0.047 0.000 0.283 343 S C 0.419 175.015 174.600 -0.006 0.000 1.189 343 S CA -0.892 57.399 58.200 0.152 0.000 1.036 343 S CB 0.447 63.724 63.200 0.129 0.000 1.014 343 S HN 0.235 nan 8.310 nan 0.000 0.522 344 I N 2.351 122.837 120.570 -0.140 0.000 2.352 344 I HA 0.238 4.437 4.170 0.047 0.000 0.290 344 I C 1.514 177.591 176.117 -0.067 0.000 1.036 344 I CA -0.588 60.617 61.300 -0.158 0.000 1.336 344 I CB -0.160 37.671 38.000 -0.281 0.000 1.407 344 I HN 0.941 nan 8.210 nan 0.000 0.497 345 A N 7.235 130.029 122.820 -0.043 0.000 1.892 345 A HA -0.175 4.173 4.320 0.047 0.000 0.218 345 A C 1.945 179.517 177.584 -0.019 0.000 1.188 345 A CA 1.502 53.524 52.037 -0.025 0.000 0.631 345 A CB -0.338 18.646 19.000 -0.026 0.000 0.822 345 A HN 0.781 nan 8.150 nan 0.000 0.447 346 E N 0.155 120.340 120.200 -0.024 0.000 2.110 346 E HA -0.116 4.262 4.350 0.047 0.000 0.193 346 E C 2.016 178.620 176.600 0.007 0.000 0.988 346 E CA 1.472 57.867 56.400 -0.008 0.000 0.804 346 E CB -1.061 28.634 29.700 -0.009 0.000 0.745 346 E HN 0.395 nan 8.360 nan 0.000 0.458 347 V N 1.849 121.758 119.914 -0.008 0.000 2.379 347 V HA -0.199 3.949 4.120 0.047 0.000 0.245 347 V C 2.571 178.693 176.094 0.045 0.000 1.044 347 V CA 1.482 63.792 62.300 0.017 0.000 1.036 347 V CB -0.459 31.356 31.823 -0.013 0.000 0.664 347 V HN 0.145 nan 8.190 nan 0.000 0.453 348 Q N 0.134 119.956 119.800 0.037 0.000 2.061 348 Q HA -0.250 4.118 4.340 0.047 0.000 0.204 348 Q C 2.371 178.422 176.000 0.086 0.000 0.984 348 Q CA 2.026 57.868 55.803 0.066 0.000 0.846 348 Q CB -0.444 28.322 28.738 0.047 0.000 0.902 348 Q HN 0.597 nan 8.270 nan 0.000 0.421 349 R N 0.348 120.877 120.500 0.049 0.000 2.081 349 R HA -0.100 4.268 4.340 0.047 0.000 0.235 349 R C 2.163 178.526 176.300 0.104 0.000 1.131 349 R CA 1.362 57.493 56.100 0.053 0.000 0.960 349 R CB -0.262 30.043 30.300 0.008 0.000 0.856 349 R HN 0.231 nan 8.270 nan 0.000 0.436 350 A N 0.928 123.795 122.820 0.078 0.000 1.858 350 A HA -0.147 4.201 4.320 0.047 0.000 0.216 350 A C 2.192 179.825 177.584 0.080 0.000 1.190 350 A CA 1.506 53.587 52.037 0.075 0.000 0.617 350 A CB -0.753 18.286 19.000 0.066 0.000 0.827 350 A HN 0.360 nan 8.150 nan 0.000 0.443 351 L N -2.220 119.052 121.223 0.082 0.000 2.079 351 L HA -0.236 4.132 4.340 0.047 0.000 0.210 351 L C 2.593 179.495 176.870 0.054 0.000 1.081 351 L CA 1.925 56.798 54.840 0.056 0.000 0.752 351 L CB -0.629 41.469 42.059 0.065 0.000 0.896 351 L HN 0.606 nan 8.230 nan 0.000 0.433 352 Y N 0.947 121.243 120.300 -0.008 0.000 2.145 352 Y HA -0.295 4.284 4.550 0.047 0.000 0.286 352 Y C 2.367 178.260 175.900 -0.011 0.000 1.145 352 Y CA 1.859 59.954 58.100 -0.009 0.000 1.148 352 Y CB -0.050 38.410 38.460 0.000 0.000 0.981 352 Y HN 0.215 nan 8.280 nan 0.000 0.507 353 D N 0.089 120.614 120.400 0.207 0.000 2.077 353 D HA -0.215 4.454 4.640 0.047 0.000 0.193 353 D C 2.343 178.650 176.300 0.010 0.000 0.989 353 D CA 1.655 55.724 54.000 0.116 0.000 0.831 353 D CB -0.954 39.910 40.800 0.105 0.000 0.979 353 D HN 0.436 nan 8.370 nan 0.000 0.449 354 A N 0.376 123.198 122.820 0.003 0.000 1.971 354 A HA -0.263 4.086 4.320 0.047 0.000 0.222 354 A C 2.341 179.875 177.584 -0.083 0.000 1.182 354 A CA 2.650 54.668 52.037 -0.032 0.000 0.649 354 A CB -1.032 17.950 19.000 -0.031 0.000 0.818 354 A HN 0.312 nan 8.150 nan 0.000 0.458 355 T N -0.892 113.581 114.554 -0.135 0.000 2.732 355 T HA -0.085 4.293 4.350 0.047 0.000 0.261 355 T C 1.972 176.575 174.700 -0.161 0.000 1.040 355 T CA 1.407 63.385 62.100 -0.202 0.000 1.145 355 T CB -0.168 68.528 68.868 -0.288 0.000 0.866 355 T HN 0.589 nan 8.240 nan 0.000 0.427 356 K N 1.071 121.358 120.400 -0.189 0.000 2.044 356 K HA -0.132 4.216 4.320 0.047 0.000 0.210 356 K C 2.405 178.973 176.600 -0.052 0.000 1.049 356 K CA 1.353 57.564 56.287 -0.128 0.000 0.927 356 K CB -0.354 32.096 32.500 -0.083 0.000 0.713 356 K HN 0.284 nan 8.250 nan 0.000 0.443 357 A N 0.595 123.395 122.820 -0.033 0.000 1.821 357 A HA -0.151 4.197 4.320 0.047 0.000 0.215 357 A C 2.128 179.705 177.584 -0.012 0.000 1.216 357 A CA 1.958 53.988 52.037 -0.011 0.000 0.615 357 A CB -1.084 17.915 19.000 -0.002 0.000 0.862 357 A HN 0.146 nan 8.150 nan 0.000 0.450 358 V N 1.422 121.324 119.914 -0.019 0.000 2.764 358 V HA -0.267 3.881 4.120 0.047 0.000 0.261 358 V C 2.791 178.888 176.094 0.005 0.000 1.108 358 V CA 2.370 64.664 62.300 -0.009 0.000 1.129 358 V CB -1.366 30.441 31.823 -0.026 0.000 0.701 358 V HN 0.854 nan 8.190 nan 0.000 0.495 359 S N -0.376 115.323 115.700 -0.002 0.000 2.387 359 S HA 0.288 4.786 4.470 0.047 0.000 0.221 359 S C 1.669 176.280 174.600 0.019 0.000 1.041 359 S CA 0.907 59.121 58.200 0.024 0.000 0.959 359 S CB 0.485 63.699 63.200 0.023 0.000 0.843 359 S HN 1.345 nan 8.310 nan 0.000 0.488 360 G N 0.333 109.137 108.800 0.006 0.000 2.151 360 G HA2 0.216 4.204 3.960 0.047 0.000 0.156 360 G HA3 0.216 4.204 3.960 0.047 0.000 0.156 360 G C -0.098 174.804 174.900 0.004 0.000 1.017 360 G CA -0.045 45.060 45.100 0.008 0.000 0.686 360 G HN 1.194 nan 8.290 nan 0.000 0.503 361 M N -0.336 119.262 119.600 -0.004 0.000 2.113 361 M HA 0.837 5.345 4.480 0.047 0.000 0.352 361 M C -0.634 175.668 176.300 0.004 0.000 1.170 361 M CA -1.294 54.003 55.300 -0.004 0.000 1.053 361 M CB 0.073 32.661 32.600 -0.020 0.000 1.601 361 M HN -0.060 nan 8.290 nan 0.000 0.459 362 P HA 0.024 nan 4.420 nan 0.000 0.218 362 P C 1.011 178.329 177.300 0.029 0.000 1.146 362 P CA 2.709 65.820 63.100 0.018 0.000 0.820 362 P CB 0.387 32.097 31.700 0.017 0.000 0.778 363 G N -2.641 106.180 108.800 0.035 0.000 2.789 363 G HA2 -0.093 3.895 3.960 0.047 0.000 0.218 363 G HA3 -0.093 3.895 3.960 0.047 0.000 0.218 363 G C 0.578 175.524 174.900 0.077 0.000 0.980 363 G CA 0.243 45.382 45.100 0.065 0.000 0.848 363 G HN 0.350 nan 8.290 nan 0.000 0.591 364 E N 0.233 120.463 120.200 0.050 0.000 3.027 364 E HA 0.031 4.409 4.350 0.047 0.000 0.221 364 E C 1.539 178.156 176.600 0.030 0.000 1.070 364 E CA 0.654 57.084 56.400 0.050 0.000 1.705 364 E CB -0.531 29.192 29.700 0.037 0.000 1.998 364 E HN 0.229 nan 8.360 nan 0.000 0.976 365 E N 1.416 121.625 120.200 0.016 0.000 2.169 365 E HA -0.189 4.189 4.350 0.047 0.000 0.202 365 E C 1.968 178.564 176.600 -0.006 0.000 1.016 365 E CA 1.775 58.178 56.400 0.004 0.000 0.817 365 E CB -0.125 29.576 29.700 0.002 0.000 0.736 365 E HN 0.133 nan 8.360 nan 0.000 0.462 366 V N 1.204 121.105 119.914 -0.021 0.000 2.317 366 V HA -0.318 3.830 4.120 0.047 0.000 0.251 366 V C 2.664 178.730 176.094 -0.046 0.000 1.065 366 V CA 3.233 65.495 62.300 -0.064 0.000 1.049 366 V CB -0.847 30.875 31.823 -0.168 0.000 0.651 366 V HN 0.538 nan 8.190 nan 0.000 0.450 367 K N -1.107 119.290 120.400 -0.004 0.000 2.519 367 K HA -0.047 4.301 4.320 0.047 0.000 0.196 367 K C 1.782 178.385 176.600 0.004 0.000 1.041 367 K CA 1.797 58.097 56.287 0.021 0.000 0.954 367 K CB -1.258 31.276 32.500 0.057 0.000 0.774 367 K HN 0.863 nan 8.250 nan 0.000 0.480 368 Q N 0.038 119.834 119.800 -0.006 0.000 2.384 368 Q HA 0.182 4.551 4.340 0.047 0.000 0.207 368 Q C 2.048 178.032 176.000 -0.027 0.000 0.904 368 Q CA 0.565 56.359 55.803 -0.015 0.000 0.933 368 Q CB 0.076 28.806 28.738 -0.013 0.000 1.077 368 Q HN 0.654 nan 8.270 nan 0.000 0.522 369 R N -1.741 118.745 120.500 -0.022 0.000 2.513 369 R HA 0.278 4.646 4.340 0.047 0.000 0.245 369 R C -0.561 175.737 176.300 -0.002 0.000 0.908 369 R CA -0.176 55.904 56.100 -0.033 0.000 1.023 369 R CB 0.720 31.008 30.300 -0.020 0.000 1.338 369 R HN 0.399 nan 8.270 nan 0.000 0.575 370 L N 1.228 122.457 121.223 0.009 0.000 2.307 370 L HA 0.471 4.840 4.340 0.047 0.000 0.284 370 L C -0.843 176.031 176.870 0.008 0.000 1.023 370 L CA -0.468 54.385 54.840 0.022 0.000 0.810 370 L CB 1.405 43.433 42.059 -0.051 0.000 1.231 370 L HN -0.142 nan 8.230 nan 0.000 0.423 371 R N 2.202 122.707 120.500 0.008 0.000 2.621 371 R HA 0.681 5.049 4.340 0.047 0.000 0.284 371 R C -1.270 175.008 176.300 -0.036 0.000 0.998 371 R CA -0.406 55.683 56.100 -0.018 0.000 0.895 371 R CB 1.868 32.141 30.300 -0.045 0.000 1.195 371 R HN 0.740 nan 8.270 nan 0.000 0.450 372 T N 1.894 116.410 114.554 -0.063 0.000 2.797 372 T HA 0.767 5.146 4.350 0.047 0.000 0.279 372 T C -0.503 173.986 174.700 -0.352 0.000 0.991 372 T CA -0.230 61.790 62.100 -0.134 0.000 0.979 372 T CB 1.686 70.526 68.868 -0.048 0.000 0.943 372 T HN 0.813 nan 8.240 nan 0.000 0.444 373 G N 1.089 109.553 108.800 -0.560 0.000 2.427 373 G HA2 0.487 4.476 3.960 0.047 0.000 0.306 373 G HA3 0.487 4.476 3.960 0.047 0.000 0.306 373 G C -0.756 173.776 174.900 -0.613 0.000 1.280 373 G CA -0.456 44.090 45.100 -0.924 0.000 0.837 373 G HN 0.718 nan 8.290 nan 0.000 0.482 374 T N -0.660 113.745 114.554 -0.249 0.000 2.771 374 T HA 0.577 4.955 4.350 0.047 0.000 0.291 374 T C -0.007 174.583 174.700 -0.183 0.000 0.954 374 T CA -0.354 61.704 62.100 -0.070 0.000 1.045 374 T CB 0.827 69.728 68.868 0.055 0.000 0.917 374 T HN 0.702 nan 8.240 nan 0.000 0.484 375 V N 5.048 124.819 119.914 -0.238 0.000 2.716 375 V HA 0.542 4.690 4.120 0.047 0.000 0.304 375 V C 0.045 176.037 176.094 -0.171 0.000 1.053 375 V CA -0.720 61.462 62.300 -0.196 0.000 0.984 375 V CB 1.874 33.618 31.823 -0.132 0.000 1.021 375 V HN 0.822 nan 8.190 nan 0.000 0.467 376 V N 2.591 122.357 119.914 -0.247 0.000 2.448 376 V HA 0.441 4.589 4.120 0.047 0.000 0.295 376 V C 0.040 175.999 176.094 -0.224 0.000 1.025 376 V CA -0.299 61.823 62.300 -0.296 0.000 0.859 376 V CB 1.995 33.452 31.823 -0.611 0.000 0.988 376 V HN 0.976 nan 8.190 nan 0.000 0.431 377 T N 3.486 117.956 114.554 -0.141 0.000 2.770 377 T HA 0.514 4.892 4.350 0.047 0.000 0.283 377 T C -0.119 174.498 174.700 -0.138 0.000 0.988 377 T CA -0.196 61.834 62.100 -0.117 0.000 0.957 377 T CB 1.426 70.246 68.868 -0.080 0.000 0.930 377 T HN 0.760 nan 8.240 nan 0.000 0.443 378 T N 1.036 115.521 114.554 -0.115 0.000 2.916 378 T HA 0.412 4.791 4.350 0.047 0.000 0.292 378 T C -0.042 174.648 174.700 -0.017 0.000 1.055 378 T CA -0.852 61.201 62.100 -0.079 0.000 1.009 378 T CB 1.238 70.093 68.868 -0.022 0.000 1.118 378 T HN 0.600 nan 8.240 nan 0.000 0.497 379 D N 0.898 121.303 120.400 0.009 0.000 2.363 379 D HA 0.142 4.810 4.640 0.047 0.000 0.214 379 D C -0.024 176.342 176.300 0.109 0.000 1.093 379 D CA -0.161 53.874 54.000 0.059 0.000 0.837 379 D CB 0.193 41.044 40.800 0.085 0.000 0.948 379 D HN 0.330 nan 8.370 nan 0.000 0.507 380 D N 0.873 121.360 120.400 0.146 0.000 2.485 380 D HA 0.126 4.795 4.640 0.047 0.000 0.229 380 D C 1.239 177.696 176.300 0.262 0.000 1.101 380 D CA -0.477 53.640 54.000 0.196 0.000 0.906 380 D CB 0.967 41.910 40.800 0.238 0.000 1.019 380 D HN -0.208 nan 8.370 nan 0.000 0.516 381 R N 2.573 123.188 120.500 0.192 0.000 2.127 381 R HA -0.013 4.356 4.340 0.047 0.000 0.238 381 R C 0.358 176.760 176.300 0.171 0.000 1.134 381 R CA 1.229 57.452 56.100 0.204 0.000 0.975 381 R CB -0.106 30.270 30.300 0.127 0.000 0.865 381 R HN 0.223 nan 8.270 nan 0.000 0.447 382 N N 0.944 119.697 118.700 0.089 0.000 2.451 382 N HA -0.010 4.758 4.740 0.047 0.000 0.264 382 N C 0.446 175.882 175.510 -0.122 0.000 1.167 382 N CA 0.172 53.184 53.050 -0.063 0.000 0.898 382 N CB -0.137 38.327 38.487 -0.039 0.000 1.176 382 N HN 0.442 nan 8.380 nan 0.000 0.507 383 W N 0.940 122.292 121.300 0.087 0.000 2.359 383 W HA -0.142 4.545 4.660 0.046 0.000 0.275 383 W C 0.504 177.092 176.519 0.116 0.000 1.217 383 W CA 0.422 57.835 57.345 0.114 0.000 1.196 383 W CB -0.682 28.882 29.460 0.172 0.000 1.129 383 W HN 0.069 nan 8.180 nan 0.000 0.566 384 E N 1.413 120.916 120.200 -1.163 0.000 2.118 384 E HA -0.174 4.204 4.350 0.047 0.000 0.195 384 E C 2.295 178.705 176.600 -0.316 0.000 0.992 384 E CA 1.938 57.765 56.400 -0.955 0.000 0.804 384 E CB -0.819 28.334 29.700 -0.911 0.000 0.741 384 E HN 0.281 nan 8.360 nan 0.000 0.458 385 L N 0.522 121.614 121.223 -0.218 0.000 2.349 385 L HA -0.123 4.245 4.340 0.047 0.000 0.220 385 L C 1.488 178.343 176.870 -0.026 0.000 1.130 385 L CA 1.111 55.894 54.840 -0.094 0.000 0.791 385 L CB -0.464 41.557 42.059 -0.064 0.000 0.918 385 L HN 0.208 nan 8.230 nan 0.000 0.444 386 R N -2.535 117.976 120.500 0.019 0.000 2.635 386 R HA 0.020 4.389 4.340 0.047 0.000 0.393 386 R C 0.984 177.339 176.300 0.090 0.000 1.070 386 R CA -0.430 55.699 56.100 0.049 0.000 1.118 386 R CB -0.746 29.582 30.300 0.048 0.000 1.341 386 R HN -0.017 nan 8.270 nan 0.000 0.628 387 Y N 1.196 121.497 120.300 0.001 0.000 2.274 387 Y HA -0.176 4.403 4.550 0.047 0.000 0.290 387 Y C 2.304 178.163 175.900 -0.068 0.000 1.145 387 Y CA 1.886 60.002 58.100 0.027 0.000 1.203 387 Y CB -0.059 38.433 38.460 0.054 0.000 0.984 387 Y HN 0.358 nan 8.280 nan 0.000 0.533 388 S N -0.047 115.515 115.700 -0.230 0.000 2.380 388 S HA -0.311 4.187 4.470 0.047 0.000 0.229 388 S C 2.228 176.630 174.600 -0.330 0.000 1.043 388 S CA 1.747 59.760 58.200 -0.311 0.000 1.038 388 S CB -0.816 62.309 63.200 -0.125 0.000 0.872 388 S HN 0.691 nan 8.310 nan 0.000 0.456 389 A N 0.250 122.938 122.820 -0.220 0.000 1.898 389 A HA 0.091 4.439 4.320 0.047 0.000 0.214 389 A C 2.393 179.835 177.584 -0.237 0.000 1.183 389 A CA 1.614 53.550 52.037 -0.168 0.000 0.622 389 A CB -0.961 17.998 19.000 -0.068 0.000 0.824 389 A HN 0.572 nan 8.150 nan 0.000 0.444 390 S N 0.520 116.029 115.700 -0.318 0.000 2.368 390 S HA -0.076 4.422 4.470 0.047 0.000 0.225 390 S C 2.295 176.438 174.600 -0.762 0.000 1.030 390 S CA 1.173 59.059 58.200 -0.522 0.000 0.999 390 S CB -0.656 62.086 63.200 -0.763 0.000 0.844 390 S HN 0.861 nan 8.310 nan 0.000 0.459 391 A N 2.166 124.453 122.820 -0.888 0.000 1.916 391 A HA -0.277 4.071 4.320 0.047 0.000 0.224 391 A C 2.122 179.562 177.584 -0.240 0.000 1.366 391 A CA 2.236 53.878 52.037 -0.658 0.000 0.692 391 A CB -1.284 17.262 19.000 -0.756 0.000 0.841 391 A HN 0.452 nan 8.150 nan 0.000 0.480 392 L N -0.372 120.740 121.223 -0.185 0.000 1.997 392 L HA -0.249 4.119 4.340 0.047 0.000 0.216 392 L C 2.629 179.512 176.870 0.022 0.000 1.074 392 L CA 2.655 57.458 54.840 -0.062 0.000 0.763 392 L CB -0.507 41.518 42.059 -0.055 0.000 0.890 392 L HN 0.449 nan 8.230 nan 0.000 0.434 393 R N -1.556 118.976 120.500 0.054 0.000 2.081 393 R HA -0.158 4.210 4.340 0.047 0.000 0.235 393 R C 2.226 178.706 176.300 0.300 0.000 1.131 393 R CA 1.559 57.756 56.100 0.163 0.000 0.960 393 R CB -0.605 29.809 30.300 0.190 0.000 0.856 393 R HN 0.301 nan 8.270 nan 0.000 0.436 394 F N 1.407 121.356 119.950 -0.001 0.000 2.126 394 F HA -0.166 4.389 4.527 0.047 0.000 0.299 394 F C 1.839 177.652 175.800 0.022 0.000 1.096 394 F CA 0.923 58.930 58.000 0.011 0.000 1.255 394 F CB -1.062 37.977 39.000 0.064 0.000 0.997 394 F HN 0.117 nan 8.300 nan 0.000 0.479 395 N N -0.125 118.714 118.700 0.232 0.000 2.080 395 N HA -0.166 4.602 4.740 0.047 0.000 0.189 395 N C 1.752 177.317 175.510 0.091 0.000 1.036 395 N CA 0.668 53.798 53.050 0.133 0.000 0.846 395 N CB -0.284 38.256 38.487 0.088 0.000 1.015 395 N HN 0.012 nan 8.380 nan 0.000 0.423 396 L N 1.174 122.445 121.223 0.080 0.000 2.043 396 L HA -0.151 4.217 4.340 0.047 0.000 0.212 396 L C 2.302 179.200 176.870 0.047 0.000 1.075 396 L CA 1.685 56.557 54.840 0.054 0.000 0.752 396 L CB -1.120 40.967 42.059 0.047 0.000 0.891 396 L HN 0.246 nan 8.230 nan 0.000 0.432 397 S N -1.564 114.169 115.700 0.055 0.000 2.593 397 S HA 0.035 4.533 4.470 0.047 0.000 0.217 397 S C 0.906 175.521 174.600 0.025 0.000 0.966 397 S CA -0.369 57.847 58.200 0.027 0.000 0.914 397 S CB -0.258 62.943 63.200 0.000 0.000 0.776 397 S HN 0.436 nan 8.310 nan 0.000 0.523 398 R N 0.717 121.243 120.500 0.043 0.000 3.416 398 R HA -0.154 4.214 4.340 0.047 0.000 0.263 398 R C 0.318 176.616 176.300 -0.002 0.000 1.053 398 R CA 0.378 56.499 56.100 0.035 0.000 0.705 398 R CB -2.681 27.641 30.300 0.037 0.000 1.124 398 R HN 0.666 nan 8.270 nan 0.000 0.444 399 A N 0.081 122.886 122.820 -0.026 0.000 2.565 399 A HA 0.191 4.540 4.320 0.047 0.000 0.237 399 A C 1.385 178.907 177.584 -0.104 0.000 1.053 399 A CA 0.345 52.305 52.037 -0.127 0.000 0.755 399 A CB 0.580 19.407 19.000 -0.288 0.000 0.980 399 A HN 0.169 nan 8.150 nan 0.000 0.506 400 V N 1.469 121.297 119.914 -0.143 0.000 3.151 400 V HA 0.451 4.599 4.120 0.047 0.000 0.241 400 V C 1.057 177.078 176.094 -0.121 0.000 1.173 400 V CA 1.615 63.845 62.300 -0.118 0.000 1.154 400 V CB -0.016 31.723 31.823 -0.140 0.000 0.898 400 V HN 1.254 nan 8.190 nan 0.000 0.473 401 A N -0.458 122.264 122.820 -0.163 0.000 2.594 401 A HA 0.812 5.160 4.320 0.047 0.000 0.291 401 A C -1.644 175.800 177.584 -0.232 0.000 1.105 401 A CA -0.372 51.576 52.037 -0.150 0.000 0.694 401 A CB 2.024 20.964 19.000 -0.100 0.000 1.291 401 A HN 0.128 nan 8.150 nan 0.000 0.410 402 I N 0.987 121.425 120.570 -0.221 0.000 2.582 402 I HA 0.569 4.767 4.170 0.047 0.000 0.292 402 I C -1.639 174.380 176.117 -0.164 0.000 1.066 402 I CA -0.368 60.748 61.300 -0.307 0.000 1.053 402 I CB 1.845 39.496 38.000 -0.581 0.000 1.241 402 I HN 0.976 nan 8.210 nan 0.000 0.421 403 D N 5.872 126.184 120.400 -0.148 0.000 2.752 403 D HA 0.298 4.966 4.640 0.047 0.000 0.313 403 D C -0.833 175.420 176.300 -0.080 0.000 1.225 403 D CA -0.568 53.378 54.000 -0.091 0.000 0.976 403 D CB 1.838 42.587 40.800 -0.085 0.000 1.443 403 D HN 0.566 nan 8.370 nan 0.000 0.515 404 M N -0.347 119.213 119.600 -0.067 0.000 2.306 404 M HA 0.120 4.628 4.480 0.047 0.000 0.292 404 M C 0.470 176.726 176.300 -0.074 0.000 1.018 404 M CA -0.037 55.233 55.300 -0.050 0.000 1.007 404 M CB 0.878 33.474 32.600 -0.008 0.000 1.510 404 M HN 0.429 nan 8.290 nan 0.000 0.537 405 E N -1.553 118.592 120.200 -0.092 0.000 2.603 405 E HA 0.227 4.605 4.350 0.047 0.000 0.218 405 E C 1.136 177.655 176.600 -0.136 0.000 0.878 405 E CA 0.292 56.616 56.400 -0.126 0.000 1.348 405 E CB -0.106 29.505 29.700 -0.149 0.000 1.318 405 E HN 0.062 nan 8.360 nan 0.000 0.673 406 S N 2.496 118.153 115.700 -0.072 0.000 2.414 406 S HA -0.208 4.290 4.470 0.047 0.000 0.225 406 S C 2.192 176.665 174.600 -0.213 0.000 1.041 406 S CA 2.240 60.429 58.200 -0.019 0.000 1.114 406 S CB -0.628 62.668 63.200 0.160 0.000 1.064 406 S HN 0.509 nan 8.310 nan 0.000 0.420 407 A N 0.915 123.590 122.820 -0.242 0.000 1.986 407 A HA -0.169 4.179 4.320 0.047 0.000 0.220 407 A C 2.286 179.593 177.584 -0.462 0.000 1.171 407 A CA 2.236 53.915 52.037 -0.596 0.000 0.640 407 A CB -1.349 17.522 19.000 -0.215 0.000 0.811 407 A HN 0.553 nan 8.150 nan 0.000 0.451 408 T N -0.315 114.066 114.554 -0.288 0.000 2.777 408 T HA -0.073 4.306 4.350 0.047 0.000 0.266 408 T C 1.735 176.285 174.700 -0.249 0.000 1.040 408 T CA 1.492 63.448 62.100 -0.241 0.000 1.141 408 T CB -0.278 68.473 68.868 -0.195 0.000 0.868 408 T HN 0.326 nan 8.240 nan 0.000 0.444 409 I N 1.434 121.849 120.570 -0.258 0.000 2.252 409 I HA -0.037 4.161 4.170 0.047 0.000 0.245 409 I C 2.601 178.680 176.117 -0.063 0.000 1.102 409 I CA 0.703 61.893 61.300 -0.184 0.000 1.385 409 I CB -0.639 37.245 38.000 -0.193 0.000 1.064 409 I HN 0.166 nan 8.210 nan 0.000 0.414 410 A N 0.237 122.861 122.820 -0.327 0.000 1.858 410 A HA -0.189 4.159 4.320 0.047 0.000 0.216 410 A C 2.520 179.635 177.584 -0.781 0.000 1.190 410 A CA 2.090 53.700 52.037 -0.711 0.000 0.617 410 A CB -1.261 17.086 19.000 -1.088 0.000 0.827 410 A HN 0.405 nan 8.150 nan 0.000 0.443 411 A N -1.378 121.126 122.820 -0.527 0.000 1.902 411 A HA -0.205 4.144 4.320 0.047 0.000 0.217 411 A C 2.161 179.640 177.584 -0.175 0.000 1.181 411 A CA 2.177 54.013 52.037 -0.334 0.000 0.623 411 A CB -0.548 18.290 19.000 -0.270 0.000 0.818 411 A HN 0.523 nan 8.150 nan 0.000 0.443 412 Q N -0.277 119.451 119.800 -0.121 0.000 2.124 412 Q HA -0.030 4.338 4.340 0.047 0.000 0.202 412 Q C 1.983 178.077 176.000 0.157 0.000 0.977 412 Q CA 1.900 57.698 55.803 -0.008 0.000 0.850 412 Q CB -0.897 27.910 28.738 0.116 0.000 0.901 412 Q HN 0.549 nan 8.270 nan 0.000 0.429 413 G N -0.916 108.036 108.800 0.254 0.000 2.422 413 G HA2 -0.307 3.681 3.960 0.047 0.000 0.218 413 G HA3 -0.307 3.681 3.960 0.047 0.000 0.218 413 G C 1.299 176.280 174.900 0.134 0.000 1.146 413 G CA 0.870 46.123 45.100 0.255 0.000 0.769 413 G HN 0.525 nan 8.290 nan 0.000 0.547 414 Y N 1.393 121.590 120.300 -0.172 0.000 2.293 414 Y HA 0.013 4.590 4.550 0.046 0.000 0.291 414 Y C 2.859 178.695 175.900 -0.108 0.000 1.137 414 Y CA 1.449 59.522 58.100 -0.045 0.000 1.202 414 Y CB 0.006 38.359 38.460 -0.178 0.000 0.990 414 Y HN 0.057 nan 8.280 nan 0.000 0.537 415 R N -1.053 119.293 120.500 -0.255 0.000 2.115 415 R HA -0.066 4.302 4.340 0.047 0.000 0.226 415 R C 0.737 176.752 176.300 -0.476 0.000 1.100 415 R CA 1.141 56.945 56.100 -0.492 0.000 0.980 415 R CB -0.288 29.615 30.300 -0.662 0.000 0.875 415 R HN 0.330 nan 8.270 nan 0.000 0.445 416 F N 0.266 120.199 119.950 -0.028 0.000 2.639 416 F HA 0.278 4.834 4.527 0.047 0.000 0.300 416 F C 0.141 175.877 175.800 -0.107 0.000 1.109 416 F CA -0.704 57.285 58.000 -0.019 0.000 1.335 416 F CB 0.120 39.220 39.000 0.166 0.000 1.014 416 F HN -0.248 nan 8.300 nan 0.000 0.537 417 R N 0.005 120.489 120.500 -0.027 0.000 3.264 417 R HA -0.129 4.239 4.340 0.047 0.000 0.251 417 R C -1.421 174.827 176.300 -0.087 0.000 0.971 417 R CA 0.048 56.106 56.100 -0.070 0.000 0.658 417 R CB -2.396 27.853 30.300 -0.085 0.000 1.095 417 R HN 0.074 nan 8.270 nan 0.000 0.443 418 V N 1.051 120.894 119.914 -0.117 0.000 2.376 418 V HA 0.348 4.496 4.120 0.047 0.000 0.287 418 V C -1.911 174.033 176.094 -0.251 0.000 1.015 418 V CA -2.099 60.004 62.300 -0.328 0.000 0.834 418 V CB 2.200 33.534 31.823 -0.816 0.000 1.001 418 V HN 0.051 nan 8.190 nan 0.000 0.428 419 P HA 0.018 nan 4.420 nan 0.000 0.263 419 P C -1.288 175.900 177.300 -0.187 0.000 1.168 419 P CA 0.696 63.645 63.100 -0.251 0.000 0.759 419 P CB 0.012 31.596 31.700 -0.193 0.000 0.782 420 Y N 0.597 120.887 120.300 -0.016 0.000 2.615 420 Y HA 0.895 5.473 4.550 0.046 0.000 0.341 420 Y C -0.155 175.844 175.900 0.165 0.000 1.089 420 Y CA -1.388 56.774 58.100 0.104 0.000 1.049 420 Y CB 1.064 39.622 38.460 0.164 0.000 1.296 420 Y HN 0.615 nan 8.280 nan 0.000 0.470 421 G N -0.116 108.945 108.800 0.435 0.000 2.547 421 G HA2 0.551 4.539 3.960 0.047 0.000 0.291 421 G HA3 0.551 4.539 3.960 0.047 0.000 0.291 421 G C -1.698 173.406 174.900 0.339 0.000 1.471 421 G CA -0.488 44.821 45.100 0.349 0.000 0.798 421 G HN 1.304 nan 8.290 nan 0.000 0.504 422 T N -1.202 113.528 114.554 0.294 0.000 2.971 422 T HA 0.655 5.033 4.350 0.047 0.000 0.304 422 T C -1.205 173.599 174.700 0.175 0.000 1.038 422 T CA -0.807 61.438 62.100 0.242 0.000 1.007 422 T CB 1.868 70.904 68.868 0.280 0.000 1.055 422 T HN 0.974 nan 8.240 nan 0.000 0.451 423 L N 4.788 126.108 121.223 0.162 0.000 2.342 423 L HA 0.594 4.962 4.340 0.047 0.000 0.276 423 L C -1.360 175.656 176.870 0.244 0.000 0.997 423 L CA -0.866 54.064 54.840 0.151 0.000 0.838 423 L CB 0.912 43.036 42.059 0.108 0.000 1.224 423 L HN 0.824 nan 8.230 nan 0.000 0.416 424 L N 4.194 125.515 121.223 0.162 0.000 2.334 424 L HA 0.549 4.917 4.340 0.047 0.000 0.272 424 L C -0.339 176.564 176.870 0.054 0.000 1.020 424 L CA -0.582 54.346 54.840 0.145 0.000 0.812 424 L CB 2.341 44.446 42.059 0.077 0.000 1.264 424 L HN 0.605 nan 8.230 nan 0.000 0.439 425 C N 2.309 121.602 119.300 -0.011 0.000 2.345 425 C HA 0.571 5.059 4.460 0.047 0.000 0.323 425 C C 0.142 175.106 174.990 -0.043 0.000 1.276 425 C CA -0.607 58.329 59.018 -0.138 0.000 1.543 425 C CB 0.880 28.460 27.740 -0.267 0.000 2.211 425 C HN 0.522 nan 8.230 nan 0.000 0.493 426 V N 7.080 126.929 119.914 -0.109 0.000 2.485 426 V HA 0.192 4.340 4.120 0.047 0.000 0.287 426 V C 1.199 177.266 176.094 -0.045 0.000 1.022 426 V CA 0.930 63.194 62.300 -0.061 0.000 1.067 426 V CB 0.903 32.670 31.823 -0.093 0.000 0.967 426 V HN 1.050 nan 8.190 nan 0.000 0.479 427 S N 1.361 117.068 115.700 0.011 0.000 2.629 427 S HA 0.325 4.823 4.470 0.047 0.000 0.236 427 S C -0.105 174.494 174.600 -0.002 0.000 1.010 427 S CA -0.225 57.969 58.200 -0.010 0.000 0.981 427 S CB 0.126 63.314 63.200 -0.020 0.000 0.919 427 S HN 0.810 nan 8.310 nan 0.000 0.514 428 D N 0.471 120.882 120.400 0.018 0.000 2.734 428 D HA 0.232 4.900 4.640 0.047 0.000 0.224 428 D C -1.785 174.545 176.300 0.049 0.000 1.222 428 D CA -0.304 53.716 54.000 0.033 0.000 0.761 428 D CB 1.095 41.933 40.800 0.062 0.000 1.569 428 D HN -0.010 nan 8.370 nan 0.000 0.477 429 K N 3.930 124.360 120.400 0.050 0.000 2.602 429 K HA 0.271 4.619 4.320 0.047 0.000 0.201 429 K C -1.810 174.870 176.600 0.133 0.000 1.070 429 K CA -1.561 54.775 56.287 0.082 0.000 1.026 429 K CB 1.668 34.186 32.500 0.029 0.000 1.534 429 K HN 0.285 nan 8.250 nan 0.000 0.560 430 P HA -0.187 nan 4.420 nan 0.000 0.218 430 P C 0.829 178.150 177.300 0.036 0.000 1.146 430 P CA 1.204 64.364 63.100 0.099 0.000 0.813 430 P CB 0.275 32.100 31.700 0.208 0.000 0.778 431 L N -2.238 119.049 121.223 0.108 0.000 2.592 431 L HA 0.088 4.456 4.340 0.047 0.000 0.227 431 L C 1.459 178.138 176.870 -0.318 0.000 1.127 431 L CA 0.518 55.284 54.840 -0.123 0.000 0.884 431 L CB -0.652 41.323 42.059 -0.139 0.000 1.065 431 L HN 0.061 nan 8.230 nan 0.000 0.457 432 H N -1.109 117.945 119.070 -0.026 0.000 3.360 432 H HA 0.297 4.881 4.556 0.047 0.000 0.262 432 H C 1.277 176.593 175.328 -0.020 0.000 1.149 432 H CA 0.130 56.166 56.048 -0.019 0.000 1.181 432 H CB 0.987 30.742 29.762 -0.010 0.000 1.564 432 H HN 0.135 nan 8.280 nan 0.000 0.565 433 G N 0.615 109.458 108.800 0.072 0.000 2.204 433 G HA2 -0.259 3.729 3.960 0.047 0.000 0.244 433 G HA3 -0.259 3.729 3.960 0.047 0.000 0.244 433 G C -0.024 174.895 174.900 0.030 0.000 1.062 433 G CA 0.467 45.585 45.100 0.030 0.000 0.798 433 G HN 0.488 nan 8.290 nan 0.000 0.496 449 I N -0.321 120.336 120.570 0.145 0.000 2.162 449 I HA 0.060 4.259 4.170 0.047 0.000 0.238 449 I C 2.541 178.794 176.117 0.228 0.000 1.076 449 I CA 2.862 64.263 61.300 0.168 0.000 1.353 449 I CB -1.510 36.455 38.000 -0.058 0.000 1.063 449 I HN 0.521 nan 8.210 nan 0.000 0.408 450 S N -0.788 114.982 115.700 0.117 0.000 2.383 450 S HA -0.303 4.195 4.470 0.047 0.000 0.229 450 S C 2.240 176.917 174.600 0.128 0.000 1.030 450 S CA 2.126 60.388 58.200 0.103 0.000 1.002 450 S CB -0.494 62.740 63.200 0.056 0.000 0.829 450 S HN 0.813 nan 8.310 nan 0.000 0.467 451 E N -0.201 120.099 120.200 0.167 0.000 2.047 451 E HA -0.236 4.142 4.350 0.047 0.000 0.191 451 E C 1.971 178.702 176.600 0.218 0.000 0.987 451 E CA 1.320 57.821 56.400 0.169 0.000 0.799 451 E CB -0.493 29.331 29.700 0.207 0.000 0.752 451 E HN 0.823 nan 8.360 nan 0.000 0.449 452 H N -0.245 118.973 119.070 0.247 0.000 2.289 452 H HA -0.199 4.385 4.556 0.047 0.000 0.296 452 H C 2.366 177.742 175.328 0.079 0.000 1.091 452 H CA 1.463 57.643 56.048 0.220 0.000 1.274 452 H CB 0.016 30.072 29.762 0.490 0.000 1.364 452 H HN 0.252 nan 8.280 nan 0.000 0.490 453 L N 0.994 122.332 121.223 0.192 0.000 2.046 453 L HA -0.192 4.176 4.340 0.047 0.000 0.208 453 L C 2.462 179.278 176.870 -0.091 0.000 1.077 453 L CA 1.522 56.361 54.840 -0.001 0.000 0.747 453 L CB -0.681 41.463 42.059 0.142 0.000 0.896 453 L HN 0.335 nan 8.230 nan 0.000 0.432 454 Q N -0.254 119.499 119.800 -0.078 0.000 2.135 454 Q HA -0.187 4.181 4.340 0.047 0.000 0.204 454 Q C 2.339 178.269 176.000 -0.117 0.000 0.981 454 Q CA 2.110 57.820 55.803 -0.155 0.000 0.856 454 Q CB -0.316 28.365 28.738 -0.094 0.000 0.902 454 Q HN 0.627 nan 8.270 nan 0.000 0.425 455 I N -0.240 120.281 120.570 -0.082 0.000 2.163 455 I HA -0.258 3.940 4.170 0.047 0.000 0.243 455 I C 2.307 178.374 176.117 -0.084 0.000 1.085 455 I CA 1.301 62.540 61.300 -0.103 0.000 1.347 455 I CB -0.769 37.120 38.000 -0.186 0.000 1.044 455 I HN 0.238 nan 8.210 nan 0.000 0.408 456 G N 1.554 110.302 108.800 -0.087 0.000 2.476 456 G HA2 -0.235 3.753 3.960 0.047 0.000 0.218 456 G HA3 -0.235 3.753 3.960 0.047 0.000 0.218 456 G C 1.583 176.447 174.900 -0.061 0.000 1.164 456 G CA 0.669 45.724 45.100 -0.075 0.000 0.768 456 G HN 0.206 nan 8.290 nan 0.000 0.560 457 I N 0.816 121.320 120.570 -0.110 0.000 2.099 457 I HA -0.137 4.061 4.170 0.047 0.000 0.239 457 I C 2.709 178.800 176.117 -0.043 0.000 1.066 457 I CA 1.423 62.656 61.300 -0.111 0.000 1.324 457 I CB -1.017 36.806 38.000 -0.294 0.000 1.037 457 I HN 0.142 nan 8.210 nan 0.000 0.401 458 R N 1.580 122.052 120.500 -0.047 0.000 2.127 458 R HA -0.116 4.252 4.340 0.047 0.000 0.238 458 R C 2.217 178.519 176.300 0.002 0.000 1.134 458 R CA 1.815 57.908 56.100 -0.013 0.000 0.975 458 R CB -0.687 29.602 30.300 -0.018 0.000 0.865 458 R HN 0.390 nan 8.270 nan 0.000 0.447 459 A N 0.530 123.352 122.820 0.002 0.000 1.873 459 A HA -0.073 4.275 4.320 0.047 0.000 0.215 459 A C 2.071 179.688 177.584 0.056 0.000 1.186 459 A CA 1.378 53.433 52.037 0.030 0.000 0.616 459 A CB -0.454 18.564 19.000 0.031 0.000 0.823 459 A HN 0.255 nan 8.150 nan 0.000 0.442 460 I N 0.755 121.361 120.570 0.059 0.000 2.099 460 I HA -0.222 3.976 4.170 0.047 0.000 0.239 460 I C 1.881 177.986 176.117 -0.020 0.000 1.066 460 I CA 1.817 63.175 61.300 0.096 0.000 1.324 460 I CB -1.600 36.459 38.000 0.100 0.000 1.037 460 I HN 0.295 nan 8.210 nan 0.000 0.401 461 D N 0.771 121.145 120.400 -0.043 0.000 2.149 461 D HA -0.154 4.514 4.640 0.047 0.000 0.198 461 D C 2.434 178.702 176.300 -0.052 0.000 0.990 461 D CA 0.923 54.874 54.000 -0.082 0.000 0.839 461 D CB -0.259 40.537 40.800 -0.006 0.000 0.948 461 D HN 0.284 nan 8.370 nan 0.000 0.460 462 L N 0.085 121.307 121.223 -0.003 0.000 1.994 462 L HA -0.139 4.229 4.340 0.047 0.000 0.208 462 L C 2.520 179.412 176.870 0.037 0.000 1.071 462 L CA 0.736 55.587 54.840 0.018 0.000 0.745 462 L CB -0.321 41.757 42.059 0.031 0.000 0.892 462 L HN 0.034 nan 8.230 nan 0.000 0.431 463 L N -0.723 120.544 121.223 0.073 0.000 2.127 463 L HA -0.235 4.133 4.340 0.047 0.000 0.211 463 L C 2.778 179.755 176.870 0.179 0.000 1.089 463 L CA 1.079 56.001 54.840 0.136 0.000 0.757 463 L CB -0.528 41.653 42.059 0.203 0.000 0.899 463 L HN 0.261 nan 8.230 nan 0.000 0.434 464 R N 0.209 120.751 120.500 0.070 0.000 2.092 464 R HA -0.156 4.212 4.340 0.047 0.000 0.231 464 R C 2.353 178.671 176.300 0.030 0.000 1.119 464 R CA 1.270 57.362 56.100 -0.014 0.000 0.970 464 R CB -0.174 29.827 30.300 -0.498 0.000 0.864 464 R HN 0.347 nan 8.270 nan 0.000 0.440 465 A N 1.047 123.867 122.820 -0.001 0.000 1.841 465 A HA -0.206 4.142 4.320 0.047 0.000 0.216 465 A C 2.208 179.811 177.584 0.032 0.000 1.199 465 A CA 2.187 54.229 52.037 0.008 0.000 0.621 465 A CB -1.261 17.740 19.000 0.002 0.000 0.835 465 A HN 0.607 nan 8.150 nan 0.000 0.445 466 E N -0.043 120.182 120.200 0.041 0.000 2.533 466 E HA 0.302 4.680 4.350 0.047 0.000 0.203 466 E C 0.851 177.482 176.600 0.052 0.000 1.101 466 E CA 0.977 57.402 56.400 0.041 0.000 0.894 466 E CB -1.200 28.523 29.700 0.038 0.000 0.843 466 E HN 0.897 nan 8.360 nan 0.000 0.552 467 G N 0.000 108.844 108.800 0.073 0.000 5.446 467 G HA2 0.000 3.988 3.960 0.047 0.000 0.244 467 G HA3 0.000 3.988 3.960 0.047 0.000 0.244 467 G CA 0.000 45.151 45.100 0.086 0.000 0.502 467 G HN 0.000 nan 8.290 nan 0.000 0.925