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 1fyh_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQDPYVKEAE NLKKYFNAGH SDVADNGTLF LGILKNWKEE SDRKIMQSQI DATA SEQUENCE VSFYFKLFKN FKDDQSIQKS VETIKEDMNV KFFNSNKKKR DDFEKLTNYS DATA SEQUENCE VTDLNVQRKA IDELIQVMAE LGANVXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XSGEFVKEAE NLKKYFNXXX XXXXDNGTLF LGILKNWKEE SDRKIMQSQI DATA SEQUENCE VSFYFKLFKN FKDDQSIQKS VETIKEDMNV KFFNSNKKKR DDFEKLTNYS DATA SEQUENCE VTDLNVQRKA IHELIQVMAE LSPAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.280 176.300 -0.033 0.000 1.140 0 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 0 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 1 Q N 2.227 121.998 119.800 -0.048 0.000 2.256 1 Q HA 0.240 4.580 4.340 0.001 0.000 0.254 1 Q C -0.496 175.447 176.000 -0.095 0.000 0.916 1 Q CA -0.322 55.433 55.803 -0.080 0.000 0.932 1 Q CB 1.193 29.873 28.738 -0.097 0.000 1.207 1 Q HN 0.556 nan 8.270 nan 0.000 0.426 2 D N 4.376 124.698 120.400 -0.131 0.000 2.450 2 D HA -0.002 4.638 4.640 0.001 0.000 0.247 2 D C -1.732 174.449 176.300 -0.198 0.000 1.162 2 D CA -1.472 52.455 54.000 -0.123 0.000 0.879 2 D CB 1.400 42.126 40.800 -0.125 0.000 1.163 2 D HN 0.402 nan 8.370 nan 0.000 0.472 3 P HA -0.188 nan 4.420 nan 0.000 0.217 3 P C 1.083 178.343 177.300 -0.067 0.000 1.148 3 P CA 1.178 64.243 63.100 -0.059 0.000 0.828 3 P CB -0.180 31.520 31.700 -0.000 0.000 0.783 4 Y N -1.455 118.833 120.300 -0.021 0.000 2.403 4 Y HA -0.097 4.453 4.550 0.001 0.000 0.291 4 Y C 1.738 177.621 175.900 -0.029 0.000 1.143 4 Y CA 0.470 58.553 58.100 -0.029 0.000 1.257 4 Y CB -1.735 36.707 38.460 -0.029 0.000 0.984 4 Y HN -0.247 nan 8.280 nan 0.000 0.550 5 V N 1.883 121.338 119.914 -0.765 0.000 2.295 5 V HA -0.326 3.794 4.120 0.001 0.000 0.246 5 V C 2.686 178.665 176.094 -0.190 0.000 1.049 5 V CA 2.437 64.417 62.300 -0.535 0.000 1.024 5 V CB -0.793 30.722 31.823 -0.512 0.000 0.648 5 V HN 0.525 nan 8.190 nan 0.000 0.447 6 K N -0.124 120.189 120.400 -0.146 0.000 2.103 6 K HA -0.229 4.091 4.320 0.001 0.000 0.207 6 K C 2.048 178.630 176.600 -0.030 0.000 1.048 6 K CA 1.655 57.900 56.287 -0.070 0.000 0.930 6 K CB -0.092 32.371 32.500 -0.061 0.000 0.716 6 K HN 0.441 nan 8.250 nan 0.000 0.444 7 E N 0.411 120.601 120.200 -0.017 0.000 2.106 7 E HA -0.126 4.224 4.350 0.001 0.000 0.192 7 E C 1.947 178.565 176.600 0.030 0.000 0.984 7 E CA 1.123 57.527 56.400 0.006 0.000 0.806 7 E CB -0.223 29.482 29.700 0.009 0.000 0.750 7 E HN 0.461 nan 8.360 nan 0.000 0.458 8 A N 1.774 124.628 122.820 0.057 0.000 1.969 8 A HA -0.152 4.169 4.320 0.001 0.000 0.218 8 A C 1.965 179.584 177.584 0.058 0.000 1.169 8 A CA 1.011 53.096 52.037 0.081 0.000 0.635 8 A CB -0.229 18.851 19.000 0.133 0.000 0.810 8 A HN 0.123 nan 8.150 nan 0.000 0.445 9 E N -0.015 120.202 120.200 0.027 0.000 2.150 9 E HA -0.191 4.159 4.350 0.001 0.000 0.193 9 E C 1.670 178.306 176.600 0.059 0.000 0.985 9 E CA 1.191 57.609 56.400 0.029 0.000 0.814 9 E CB -0.332 29.370 29.700 0.003 0.000 0.752 9 E HN 0.667 nan 8.360 nan 0.000 0.466 10 N N 1.417 120.149 118.700 0.054 0.000 2.142 10 N HA -0.103 4.638 4.740 0.001 0.000 0.186 10 N C 1.897 177.484 175.510 0.129 0.000 1.023 10 N CA 0.792 53.885 53.050 0.071 0.000 0.852 10 N CB -0.139 38.369 38.487 0.035 0.000 0.998 10 N HN 0.088 nan 8.380 nan 0.000 0.424 11 L N 0.078 121.382 121.223 0.136 0.000 2.141 11 L HA -0.087 4.254 4.340 0.001 0.000 0.209 11 L C 2.422 179.505 176.870 0.355 0.000 1.094 11 L CA 0.922 55.913 54.840 0.253 0.000 0.763 11 L CB -0.387 41.791 42.059 0.198 0.000 0.908 11 L HN 0.215 nan 8.230 nan 0.000 0.437 12 K N 0.568 121.099 120.400 0.219 0.000 2.057 12 K HA -0.191 4.130 4.320 0.001 0.000 0.207 12 K C 2.166 178.900 176.600 0.224 0.000 1.049 12 K CA 1.450 57.861 56.287 0.206 0.000 0.931 12 K CB 0.040 32.610 32.500 0.116 0.000 0.714 12 K HN 0.275 nan 8.250 nan 0.000 0.440 13 K N -0.384 120.126 120.400 0.182 0.000 2.026 13 K HA -0.201 4.119 4.320 0.001 0.000 0.208 13 K C 2.122 178.814 176.600 0.153 0.000 1.048 13 K CA 1.588 57.962 56.287 0.145 0.000 0.929 13 K CB -0.369 32.200 32.500 0.115 0.000 0.713 13 K HN 0.132 nan 8.250 nan 0.000 0.439 14 Y N 0.381 120.714 120.300 0.055 0.000 2.114 14 Y HA -0.241 4.310 4.550 0.000 0.000 0.282 14 Y C 1.562 177.358 175.900 -0.172 0.000 1.165 14 Y CA 1.668 59.730 58.100 -0.064 0.000 1.148 14 Y CB -0.119 38.285 38.460 -0.093 0.000 0.972 14 Y HN -0.039 nan 8.280 nan 0.000 0.504 15 F N 0.026 120.029 119.950 0.089 0.000 2.797 15 F HA 0.114 4.642 4.527 0.001 0.000 0.302 15 F C 1.106 176.908 175.800 0.002 0.000 1.130 15 F CA 0.605 58.608 58.000 0.006 0.000 1.387 15 F CB -0.512 38.514 39.000 0.042 0.000 1.107 15 F HN 0.029 nan 8.300 nan 0.000 0.577 16 N N 0.396 119.180 118.700 0.141 0.000 2.735 16 N HA -0.237 4.503 4.740 0.001 0.000 0.248 16 N C 0.619 176.236 175.510 0.179 0.000 1.083 16 N CA 0.609 53.731 53.050 0.119 0.000 0.703 16 N CB -1.062 37.450 38.487 0.041 0.000 1.005 16 N HN 0.317 nan 8.380 nan 0.000 0.550 17 A N -1.073 121.880 122.820 0.222 0.000 2.302 17 A HA 0.490 4.811 4.320 0.001 0.000 0.219 17 A C 1.792 179.544 177.584 0.280 0.000 1.243 17 A CA 0.711 52.890 52.037 0.237 0.000 0.856 17 A CB -0.175 18.970 19.000 0.240 0.000 0.893 17 A HN 0.501 nan 8.150 nan 0.000 0.491 18 G N -1.823 107.108 108.800 0.219 0.000 3.126 18 G HA2 0.135 4.096 3.960 0.001 0.000 0.224 18 G HA3 0.135 4.096 3.960 0.001 0.000 0.224 18 G C 0.426 175.412 174.900 0.143 0.000 1.142 18 G CA -0.180 45.032 45.100 0.187 0.000 0.759 18 G HN 0.572 nan 8.290 nan 0.000 0.550 19 H N 1.450 120.562 119.070 0.069 0.000 2.525 19 H HA 0.171 4.728 4.556 0.001 0.000 0.339 19 H C 1.694 177.025 175.328 0.006 0.000 1.109 19 H CA 0.489 56.556 56.048 0.032 0.000 1.352 19 H CB 1.776 31.553 29.762 0.025 0.000 1.461 19 H HN 0.142 nan 8.280 nan 0.000 0.533 20 S N 2.588 118.124 115.700 -0.274 0.000 2.465 20 S HA -0.153 4.318 4.470 0.001 0.000 0.241 20 S C 1.043 175.676 174.600 0.054 0.000 1.000 20 S CA 1.204 59.343 58.200 -0.102 0.000 0.964 20 S CB 0.087 63.189 63.200 -0.163 0.000 0.763 20 S HN 0.611 nan 8.310 nan 0.000 0.512 21 D N 1.228 121.820 120.400 0.320 0.000 2.219 21 D HA -0.011 4.629 4.640 0.001 0.000 0.205 21 D C 1.903 178.238 176.300 0.058 0.000 0.970 21 D CA 0.590 54.700 54.000 0.184 0.000 0.851 21 D CB -0.500 40.399 40.800 0.165 0.000 0.943 21 D HN 0.350 nan 8.370 nan 0.000 0.488 22 V N 0.792 120.734 119.914 0.048 0.000 2.720 22 V HA -0.214 3.907 4.120 0.001 0.000 0.256 22 V C 2.137 178.147 176.094 -0.140 0.000 1.082 22 V CA 1.811 64.080 62.300 -0.053 0.000 1.101 22 V CB -0.355 31.432 31.823 -0.060 0.000 0.693 22 V HN 0.179 nan 8.190 nan 0.000 0.479 23 A N -0.636 122.105 122.820 -0.131 0.000 1.969 23 A HA -0.105 4.216 4.320 0.001 0.000 0.218 23 A C 0.972 178.498 177.584 -0.096 0.000 1.169 23 A CA 0.980 52.934 52.037 -0.138 0.000 0.635 23 A CB -0.541 18.397 19.000 -0.102 0.000 0.810 23 A HN 0.605 nan 8.150 nan 0.000 0.445 24 D N 0.772 121.133 120.400 -0.065 0.000 2.586 24 D HA 0.109 4.750 4.640 0.001 0.000 0.234 24 D C -0.091 176.170 176.300 -0.064 0.000 1.132 24 D CA 1.034 55.004 54.000 -0.051 0.000 0.860 24 D CB -0.374 40.407 40.800 -0.031 0.000 1.159 24 D HN 0.482 nan 8.370 nan 0.000 0.490 25 N N 0.910 119.578 118.700 -0.054 0.000 2.862 25 N HA -0.086 4.654 4.740 0.001 0.000 0.246 25 N C 0.711 176.178 175.510 -0.072 0.000 1.101 25 N CA 0.172 53.188 53.050 -0.057 0.000 0.679 25 N CB -1.099 37.355 38.487 -0.056 0.000 0.986 25 N HN 0.837 nan 8.380 nan 0.000 0.557 26 G N -0.464 108.296 108.800 -0.065 0.000 2.601 26 G HA2 -0.252 3.709 3.960 0.001 0.000 0.252 26 G HA3 -0.252 3.709 3.960 0.001 0.000 0.252 26 G C -0.007 174.834 174.900 -0.097 0.000 1.294 26 G CA 0.333 45.393 45.100 -0.066 0.000 0.912 26 G HN 1.161 nan 8.290 nan 0.000 0.574 27 T N -2.088 112.409 114.554 -0.095 0.000 2.924 27 T HA 0.743 5.093 4.350 0.001 0.000 0.291 27 T C 1.466 176.032 174.700 -0.224 0.000 1.045 27 T CA -0.125 61.893 62.100 -0.136 0.000 1.015 27 T CB 1.887 70.720 68.868 -0.059 0.000 1.103 27 T HN 0.732 nan 8.240 nan 0.000 0.496 28 L N -0.101 120.858 121.223 -0.440 0.000 2.121 28 L HA 0.218 4.558 4.340 0.001 0.000 0.200 28 L C 1.788 178.413 176.870 -0.407 0.000 1.077 28 L CA 0.907 55.254 54.840 -0.822 0.000 0.766 28 L CB -0.256 40.779 42.059 -1.706 0.000 0.931 28 L HN 0.597 nan 8.230 nan 0.000 0.452 29 F N -1.237 118.681 119.950 -0.053 0.000 2.592 29 F HA 0.154 4.681 4.527 0.001 0.000 0.280 29 F C 2.090 177.915 175.800 0.041 0.000 1.083 29 F CA -0.136 57.873 58.000 0.015 0.000 1.365 29 F CB -0.748 38.256 39.000 0.007 0.000 1.100 29 F HN -0.183 nan 8.300 nan 0.000 0.633 30 L N 0.237 121.579 121.223 0.198 0.000 2.012 30 L HA -0.135 4.206 4.340 0.001 0.000 0.210 30 L C 2.676 179.601 176.870 0.092 0.000 1.073 30 L CA 1.759 56.679 54.840 0.134 0.000 0.748 30 L CB -1.442 40.676 42.059 0.098 0.000 0.891 30 L HN 0.316 nan 8.230 nan 0.000 0.431 31 G N 0.163 109.004 108.800 0.068 0.000 2.402 31 G HA2 -0.181 3.779 3.960 0.001 0.000 0.216 31 G HA3 -0.181 3.779 3.960 0.001 0.000 0.216 31 G C 1.615 176.542 174.900 0.046 0.000 1.162 31 G CA 0.555 45.677 45.100 0.036 0.000 0.777 31 G HN 0.243 nan 8.290 nan 0.000 0.539 32 I N 0.339 120.976 120.570 0.113 0.000 2.127 32 I HA -0.179 3.992 4.170 0.001 0.000 0.241 32 I C 2.718 178.954 176.117 0.197 0.000 1.075 32 I CA 0.870 62.278 61.300 0.180 0.000 1.334 32 I CB -0.246 37.908 38.000 0.258 0.000 1.040 32 I HN 0.119 nan 8.210 nan 0.000 0.405 33 L N 0.292 121.628 121.223 0.190 0.000 2.187 33 L HA -0.234 4.107 4.340 0.001 0.000 0.213 33 L C 2.470 179.388 176.870 0.080 0.000 1.100 33 L CA 1.111 56.056 54.840 0.175 0.000 0.765 33 L CB -0.469 41.669 42.059 0.133 0.000 0.904 33 L HN 0.122 nan 8.230 nan 0.000 0.437 34 K N 0.138 120.545 120.400 0.012 0.000 2.057 34 K HA -0.121 4.200 4.320 0.001 0.000 0.207 34 K C 1.859 178.358 176.600 -0.168 0.000 1.049 34 K CA 1.146 57.403 56.287 -0.050 0.000 0.931 34 K CB -0.315 32.156 32.500 -0.048 0.000 0.714 34 K HN 0.195 nan 8.250 nan 0.000 0.440 35 N N -0.550 117.954 118.700 -0.327 0.000 2.223 35 N HA -0.130 4.610 4.740 0.001 0.000 0.185 35 N C -0.336 174.534 175.510 -1.067 0.000 1.016 35 N CA 0.773 53.365 53.050 -0.764 0.000 0.863 35 N CB -0.013 37.831 38.487 -1.072 0.000 0.983 35 N HN 0.204 nan 8.380 nan 0.000 0.429 36 W N 0.602 121.923 121.300 0.035 0.000 2.329 36 W HA 0.379 5.040 4.660 0.001 0.000 0.312 36 W C 1.137 177.671 176.519 0.025 0.000 1.054 36 W CA -0.911 56.454 57.345 0.033 0.000 1.245 36 W CB 1.187 30.675 29.460 0.046 0.000 1.255 36 W HN -0.219 nan 8.180 nan 0.000 0.436 37 K N 0.944 121.464 120.400 0.201 0.000 2.350 37 K HA 0.056 4.377 4.320 0.001 0.000 0.196 37 K C 0.357 177.032 176.600 0.125 0.000 1.084 37 K CA 0.048 56.405 56.287 0.118 0.000 0.967 37 K CB 0.453 32.985 32.500 0.053 0.000 0.950 37 K HN 0.282 nan 8.250 nan 0.000 0.512 38 E N 1.743 122.032 120.200 0.150 0.000 2.373 38 E HA -0.069 4.281 4.350 0.001 0.000 0.267 38 E C 0.582 177.229 176.600 0.078 0.000 1.032 38 E CA 0.262 56.718 56.400 0.094 0.000 0.889 38 E CB 1.252 30.999 29.700 0.079 0.000 0.984 38 E HN 0.101 nan 8.360 nan 0.000 0.425 39 E N 1.730 121.956 120.200 0.044 0.000 2.209 39 E HA -0.156 4.194 4.350 0.001 0.000 0.196 39 E C 1.443 178.050 176.600 0.011 0.000 0.993 39 E CA 1.349 57.767 56.400 0.029 0.000 0.819 39 E CB 0.112 29.818 29.700 0.010 0.000 0.745 39 E HN 0.337 nan 8.360 nan 0.000 0.477 40 S N 0.066 115.760 115.700 -0.010 0.000 2.414 40 S HA -0.074 4.397 4.470 0.001 0.000 0.227 40 S C 1.101 175.654 174.600 -0.078 0.000 1.022 40 S CA 0.906 59.076 58.200 -0.050 0.000 0.958 40 S CB -0.116 63.037 63.200 -0.078 0.000 0.797 40 S HN 0.354 nan 8.310 nan 0.000 0.493 41 D N 1.251 121.614 120.400 -0.062 0.000 2.183 41 D HA 0.012 4.652 4.640 0.001 0.000 0.203 41 D C 2.086 178.371 176.300 -0.026 0.000 0.969 41 D CA 0.685 54.609 54.000 -0.127 0.000 0.842 41 D CB -0.125 40.621 40.800 -0.090 0.000 0.957 41 D HN 0.291 nan 8.370 nan 0.000 0.484 42 R N 0.713 121.263 120.500 0.085 0.000 2.075 42 R HA -0.020 4.320 4.340 0.001 0.000 0.232 42 R C 2.108 178.472 176.300 0.106 0.000 1.126 42 R CA 0.705 56.884 56.100 0.131 0.000 0.963 42 R CB 0.042 30.417 30.300 0.125 0.000 0.858 42 R HN 0.089 nan 8.270 nan 0.000 0.435 43 K N 1.009 121.457 120.400 0.080 0.000 2.148 43 K HA -0.117 4.204 4.320 0.001 0.000 0.204 43 K C 2.180 178.874 176.600 0.158 0.000 1.050 43 K CA 1.161 57.517 56.287 0.115 0.000 0.942 43 K CB -0.210 32.307 32.500 0.029 0.000 0.724 43 K HN 0.360 nan 8.250 nan 0.000 0.446 44 I N -2.118 118.521 120.570 0.116 0.000 2.315 44 I HA -0.186 3.984 4.170 0.001 0.000 0.248 44 I C 2.041 178.331 176.117 0.289 0.000 1.117 44 I CA 0.999 62.437 61.300 0.229 0.000 1.404 44 I CB -0.294 37.805 38.000 0.165 0.000 1.071 44 I HN -0.115 nan 8.210 nan 0.000 0.419 45 M N 0.972 120.682 119.600 0.184 0.000 2.123 45 M HA -0.088 4.393 4.480 0.001 0.000 0.263 45 M C 2.394 178.725 176.300 0.051 0.000 1.069 45 M CA 1.710 57.099 55.300 0.150 0.000 1.133 45 M CB -1.438 31.256 32.600 0.157 0.000 1.356 45 M HN 0.367 nan 8.290 nan 0.000 0.415 46 Q N -0.560 119.262 119.800 0.036 0.000 2.181 46 Q HA -0.151 4.190 4.340 0.001 0.000 0.205 46 Q C 2.295 178.143 176.000 -0.255 0.000 0.980 46 Q CA 1.833 57.555 55.803 -0.136 0.000 0.862 46 Q CB -0.260 28.449 28.738 -0.050 0.000 0.905 46 Q HN 0.478 nan 8.270 nan 0.000 0.429 47 S N -0.020 115.719 115.700 0.065 0.000 2.382 47 S HA -0.177 4.293 4.470 0.001 0.000 0.228 47 S C 1.853 176.521 174.600 0.113 0.000 1.027 47 S CA 1.036 59.362 58.200 0.210 0.000 0.991 47 S CB 0.055 63.498 63.200 0.404 0.000 0.823 47 S HN 0.301 nan 8.310 nan 0.000 0.469 48 Q N 0.435 120.249 119.800 0.023 0.000 2.172 48 Q HA 0.098 4.439 4.340 0.001 0.000 0.200 48 Q C 2.214 178.134 176.000 -0.134 0.000 0.964 48 Q CA 0.955 56.726 55.803 -0.053 0.000 0.855 48 Q CB -0.436 28.209 28.738 -0.156 0.000 0.918 48 Q HN 0.618 nan 8.270 nan 0.000 0.444 49 I N -0.104 120.296 120.570 -0.282 0.000 2.202 49 I HA -0.224 3.946 4.170 0.001 0.000 0.242 49 I C 2.270 178.146 176.117 -0.403 0.000 1.091 49 I CA 0.727 61.685 61.300 -0.571 0.000 1.368 49 I CB -0.286 37.300 38.000 -0.691 0.000 1.058 49 I HN -0.057 nan 8.210 nan 0.000 0.410 50 V N 0.906 120.552 119.914 -0.446 0.000 2.343 50 V HA -0.269 3.852 4.120 0.001 0.000 0.247 50 V C 2.618 178.459 176.094 -0.422 0.000 1.051 50 V CA 2.271 64.222 62.300 -0.582 0.000 1.036 50 V CB -0.805 30.385 31.823 -1.056 0.000 0.654 50 V HN 0.596 nan 8.190 nan 0.000 0.451 51 S N -0.287 115.393 115.700 -0.033 0.000 2.402 51 S HA -0.208 4.262 4.470 0.001 0.000 0.229 51 S C 1.928 176.553 174.600 0.041 0.000 1.021 51 S CA 1.437 59.702 58.200 0.107 0.000 0.974 51 S CB -0.788 62.468 63.200 0.094 0.000 0.800 51 S HN 0.520 nan 8.310 nan 0.000 0.484 52 F N 1.413 121.271 119.950 -0.153 0.000 2.171 52 F HA -0.015 4.513 4.527 0.001 0.000 0.300 52 F C 2.056 177.697 175.800 -0.264 0.000 1.090 52 F CA 1.142 59.041 58.000 -0.168 0.000 1.293 52 F CB -0.333 38.568 39.000 -0.164 0.000 1.013 52 F HN 0.091 nan 8.300 nan 0.000 0.486 53 Y N -1.127 119.085 120.300 -0.147 0.000 2.242 53 Y HA -0.197 4.353 4.550 0.001 0.000 0.291 53 Y C 2.245 177.828 175.900 -0.528 0.000 1.137 53 Y CA 1.265 59.074 58.100 -0.485 0.000 1.181 53 Y CB -0.771 37.356 38.460 -0.554 0.000 0.989 53 Y HN 0.020 nan 8.280 nan 0.000 0.527 54 F N 0.212 120.091 119.950 -0.119 0.000 2.186 54 F HA -0.143 4.385 4.527 0.001 0.000 0.299 54 F C 2.435 178.227 175.800 -0.014 0.000 1.090 54 F CA 1.366 59.387 58.000 0.036 0.000 1.307 54 F CB -1.350 37.762 39.000 0.186 0.000 1.019 54 F HN 0.076 nan 8.300 nan 0.000 0.489 55 K N 0.464 120.907 120.400 0.073 0.000 2.057 55 K HA -0.085 4.236 4.320 0.001 0.000 0.206 55 K C 1.957 178.518 176.600 -0.066 0.000 1.050 55 K CA 1.381 57.649 56.287 -0.032 0.000 0.935 55 K CB -1.377 31.036 32.500 -0.145 0.000 0.715 55 K HN 0.262 nan 8.250 nan 0.000 0.439 56 L N -0.093 121.013 121.223 -0.196 0.000 1.994 56 L HA 0.019 4.360 4.340 0.001 0.000 0.208 56 L C 2.233 179.275 176.870 0.286 0.000 1.071 56 L CA 2.005 56.815 54.840 -0.049 0.000 0.745 56 L CB -0.792 41.136 42.059 -0.217 0.000 0.892 56 L HN 0.330 nan 8.230 nan 0.000 0.431 57 F N 0.359 120.467 119.950 0.263 0.000 2.269 57 F HA -0.129 4.399 4.527 0.001 0.000 0.301 57 F C 2.505 178.427 175.800 0.204 0.000 1.082 57 F CA 1.046 59.208 58.000 0.271 0.000 1.360 57 F CB -1.089 38.043 39.000 0.221 0.000 1.041 57 F HN 0.187 nan 8.300 nan 0.000 0.512 58 K N 0.024 120.605 120.400 0.302 0.000 2.155 58 K HA -0.108 4.212 4.320 0.001 0.000 0.203 58 K C 1.550 178.208 176.600 0.098 0.000 1.052 58 K CA 0.889 57.271 56.287 0.159 0.000 0.948 58 K CB -0.097 32.459 32.500 0.093 0.000 0.728 58 K HN 0.135 nan 8.250 nan 0.000 0.448 59 N N -0.283 118.461 118.700 0.074 0.000 2.512 59 N HA -0.085 4.655 4.740 0.001 0.000 0.183 59 N C 0.342 175.672 175.510 -0.301 0.000 1.073 59 N CA 0.982 53.937 53.050 -0.157 0.000 0.911 59 N CB 0.174 38.481 38.487 -0.300 0.000 0.964 59 N HN 0.138 nan 8.380 nan 0.000 0.447 60 F N -0.537 119.522 119.950 0.182 0.000 2.838 60 F HA 0.306 4.833 4.527 0.001 0.000 0.329 60 F C 1.655 177.511 175.800 0.093 0.000 1.116 60 F CA -0.615 57.487 58.000 0.170 0.000 1.155 60 F CB 0.340 39.514 39.000 0.290 0.000 1.106 60 F HN -0.195 nan 8.300 nan 0.000 0.538 61 K N 1.461 121.994 120.400 0.223 0.000 2.089 61 K HA -0.243 4.077 4.320 0.001 0.000 0.210 61 K C 1.509 178.144 176.600 0.059 0.000 1.048 61 K CA 2.460 58.814 56.287 0.111 0.000 0.926 61 K CB -0.190 32.356 32.500 0.076 0.000 0.714 61 K HN 0.421 nan 8.250 nan 0.000 0.448 62 D N -0.612 119.825 120.400 0.061 0.000 2.346 62 D HA -0.071 4.570 4.640 0.001 0.000 0.206 62 D C -0.356 175.966 176.300 0.037 0.000 1.001 62 D CA -0.035 53.986 54.000 0.035 0.000 0.871 62 D CB -0.339 40.479 40.800 0.030 0.000 0.943 62 D HN 0.061 nan 8.370 nan 0.000 0.518 63 D N 2.378 122.819 120.400 0.068 0.000 2.581 63 D HA -0.068 4.572 4.640 0.001 0.000 0.238 63 D C 1.477 177.764 176.300 -0.021 0.000 1.145 63 D CA 0.193 54.229 54.000 0.060 0.000 0.866 63 D CB 0.871 41.731 40.800 0.100 0.000 1.151 63 D HN -0.071 nan 8.370 nan 0.000 0.500 64 Q N 1.815 121.630 119.800 0.024 0.000 1.910 64 Q HA -0.292 4.048 4.340 0.001 0.000 0.241 64 Q C 1.796 177.782 176.000 -0.024 0.000 1.057 64 Q CA 2.342 58.153 55.803 0.013 0.000 0.898 64 Q CB -1.007 27.761 28.738 0.050 0.000 1.016 64 Q HN 0.657 nan 8.270 nan 0.000 0.424 65 S N -0.239 115.450 115.700 -0.018 0.000 2.603 65 S HA 0.007 4.477 4.470 0.001 0.000 0.229 65 S C 1.617 176.143 174.600 -0.124 0.000 0.972 65 S CA 0.773 58.952 58.200 -0.035 0.000 0.935 65 S CB -0.598 62.628 63.200 0.044 0.000 0.769 65 S HN 0.538 nan 8.310 nan 0.000 0.536 66 I N -3.363 117.069 120.570 -0.229 0.000 4.225 66 I HA 0.307 4.477 4.170 0.001 0.000 0.327 66 I C 1.573 177.602 176.117 -0.145 0.000 1.422 66 I CA -0.537 60.621 61.300 -0.237 0.000 1.150 66 I CB -0.074 37.664 38.000 -0.437 0.000 1.192 66 I HN 0.019 nan 8.210 nan 0.000 0.440 67 Q N 1.555 121.297 119.800 -0.098 0.000 2.084 67 Q HA -0.137 4.203 4.340 0.001 0.000 0.202 67 Q C 1.953 177.911 176.000 -0.070 0.000 0.978 67 Q CA 1.350 57.115 55.803 -0.064 0.000 0.844 67 Q CB -0.108 28.607 28.738 -0.038 0.000 0.898 67 Q HN 0.365 nan 8.270 nan 0.000 0.426 68 K N 0.512 120.876 120.400 -0.061 0.000 2.057 68 K HA -0.066 4.254 4.320 0.001 0.000 0.206 68 K C 2.164 178.723 176.600 -0.069 0.000 1.050 68 K CA 1.116 57.370 56.287 -0.054 0.000 0.935 68 K CB -0.095 32.382 32.500 -0.038 0.000 0.715 68 K HN 0.059 nan 8.250 nan 0.000 0.439 69 S N 0.597 116.250 115.700 -0.078 0.000 2.356 69 S HA -0.111 4.360 4.470 0.001 0.000 0.223 69 S C 2.074 176.586 174.600 -0.148 0.000 1.032 69 S CA 1.303 59.453 58.200 -0.084 0.000 1.005 69 S CB -0.221 62.938 63.200 -0.069 0.000 0.867 69 S HN 0.064 nan 8.310 nan 0.000 0.449 70 V N 2.263 122.055 119.914 -0.204 0.000 2.343 70 V HA -0.189 3.931 4.120 0.001 0.000 0.247 70 V C 2.612 178.516 176.094 -0.317 0.000 1.051 70 V CA 1.983 64.054 62.300 -0.381 0.000 1.036 70 V CB -0.648 31.000 31.823 -0.292 0.000 0.654 70 V HN 0.578 nan 8.190 nan 0.000 0.451 71 E N 0.260 120.356 120.200 -0.173 0.000 2.051 71 E HA -0.239 4.111 4.350 0.001 0.000 0.192 71 E C 2.155 178.698 176.600 -0.094 0.000 0.991 71 E CA 2.095 58.425 56.400 -0.116 0.000 0.799 71 E CB -0.242 29.414 29.700 -0.073 0.000 0.748 71 E HN 0.595 nan 8.360 nan 0.000 0.449 72 T N 1.483 115.989 114.554 -0.079 0.000 2.746 72 T HA -0.095 4.256 4.350 0.001 0.000 0.267 72 T C 2.011 176.693 174.700 -0.029 0.000 1.039 72 T CA 1.432 63.510 62.100 -0.036 0.000 1.142 72 T CB -0.170 68.689 68.868 -0.013 0.000 0.866 72 T HN 0.190 nan 8.240 nan 0.000 0.444 73 I N 0.470 120.988 120.570 -0.087 0.000 2.252 73 I HA -0.119 4.052 4.170 0.001 0.000 0.245 73 I C 2.556 178.643 176.117 -0.049 0.000 1.102 73 I CA 1.193 62.441 61.300 -0.087 0.000 1.385 73 I CB -0.214 37.681 38.000 -0.175 0.000 1.064 73 I HN 0.146 nan 8.210 nan 0.000 0.414 74 K N 0.302 120.655 120.400 -0.079 0.000 2.097 74 K HA -0.232 4.088 4.320 0.001 0.000 0.206 74 K C 2.030 178.680 176.600 0.084 0.000 1.049 74 K CA 1.389 57.724 56.287 0.081 0.000 0.933 74 K CB -0.086 32.401 32.500 -0.021 0.000 0.717 74 K HN 0.142 nan 8.250 nan 0.000 0.442 75 E N 1.590 121.802 120.200 0.021 0.000 2.152 75 E HA -0.178 4.173 4.350 0.001 0.000 0.192 75 E C 1.390 178.020 176.600 0.050 0.000 0.983 75 E CA 1.430 57.852 56.400 0.035 0.000 0.818 75 E CB -0.099 29.608 29.700 0.011 0.000 0.758 75 E HN 0.143 nan 8.360 nan 0.000 0.467 76 D N -0.924 119.492 120.400 0.026 0.000 2.178 76 D HA -0.068 4.572 4.640 0.001 0.000 0.202 76 D C 1.821 178.107 176.300 -0.023 0.000 0.974 76 D CA 1.023 55.021 54.000 -0.004 0.000 0.841 76 D CB 0.041 40.811 40.800 -0.049 0.000 0.953 76 D HN 0.236 nan 8.370 nan 0.000 0.478 77 M N -0.282 119.329 119.600 0.018 0.000 2.175 77 M HA -0.118 4.362 4.480 0.001 0.000 0.264 77 M C 2.044 178.452 176.300 0.180 0.000 1.063 77 M CA 0.765 56.096 55.300 0.051 0.000 1.119 77 M CB -0.191 32.506 32.600 0.163 0.000 1.377 77 M HN 0.113 nan 8.290 nan 0.000 0.415 78 N N 0.145 119.003 118.700 0.262 0.000 2.043 78 N HA -0.155 4.586 4.740 0.001 0.000 0.193 78 N C 1.624 177.257 175.510 0.205 0.000 1.037 78 N CA 1.515 54.762 53.050 0.328 0.000 0.851 78 N CB -0.004 38.604 38.487 0.201 0.000 1.027 78 N HN 0.132 nan 8.380 nan 0.000 0.422 79 V N 1.857 121.836 119.914 0.109 0.000 2.237 79 V HA -0.231 3.890 4.120 0.001 0.000 0.245 79 V C 2.256 178.371 176.094 0.036 0.000 1.046 79 V CA 1.679 64.018 62.300 0.064 0.000 1.007 79 V CB -0.392 31.457 31.823 0.043 0.000 0.638 79 V HN 0.307 nan 8.190 nan 0.000 0.445 80 K N -1.103 119.306 120.400 0.015 0.000 2.057 80 K HA -0.151 4.170 4.320 0.001 0.000 0.207 80 K C 2.064 178.652 176.600 -0.020 0.000 1.049 80 K CA 1.844 58.124 56.287 -0.012 0.000 0.931 80 K CB -0.232 32.240 32.500 -0.048 0.000 0.714 80 K HN 0.411 nan 8.250 nan 0.000 0.440 81 F N -0.606 119.189 119.950 -0.258 0.000 2.446 81 F HA 0.130 4.657 4.527 0.001 0.000 0.292 81 F C 1.070 176.502 175.800 -0.614 0.000 1.096 81 F CA 0.408 58.111 58.000 -0.496 0.000 1.438 81 F CB 0.430 38.987 39.000 -0.739 0.000 1.107 81 F HN -0.162 nan 8.300 nan 0.000 0.546 82 F N -0.113 119.755 119.950 -0.136 0.000 2.678 82 F HA 0.233 4.761 4.527 0.001 0.000 0.305 82 F C 1.000 176.710 175.800 -0.149 0.000 1.090 82 F CA -0.110 57.756 58.000 -0.222 0.000 1.272 82 F CB -0.780 38.139 39.000 -0.134 0.000 1.060 82 F HN -0.089 nan 8.300 nan 0.000 0.576 83 N N 0.901 119.618 118.700 0.028 0.000 2.725 83 N HA -0.294 4.447 4.740 0.001 0.000 0.249 83 N C 0.288 175.832 175.510 0.057 0.000 1.103 83 N CA 0.795 53.858 53.050 0.021 0.000 0.707 83 N CB -1.318 37.163 38.487 -0.010 0.000 1.043 83 N HN 0.183 nan 8.380 nan 0.000 0.553 84 S N -2.579 113.175 115.700 0.090 0.000 3.521 84 S HA -0.283 4.187 4.470 0.001 0.000 0.328 84 S C -0.093 174.545 174.600 0.063 0.000 1.165 84 S CA 0.760 59.005 58.200 0.075 0.000 0.941 84 S CB -1.580 61.651 63.200 0.052 0.000 0.951 84 S HN 0.765 nan 8.310 nan 0.000 0.539 85 N N 1.627 120.372 118.700 0.074 0.000 2.415 85 N HA 0.200 4.941 4.740 0.001 0.000 0.246 85 N C 0.847 176.374 175.510 0.029 0.000 1.078 85 N CA -0.168 52.926 53.050 0.072 0.000 0.942 85 N CB 0.881 39.422 38.487 0.091 0.000 1.140 85 N HN 0.553 nan 8.380 nan 0.000 0.501 86 K N 3.694 124.112 120.400 0.031 0.000 2.097 86 K HA -0.126 4.194 4.320 0.001 0.000 0.206 86 K C 1.542 178.152 176.600 0.017 0.000 1.049 86 K CA 1.097 57.381 56.287 -0.005 0.000 0.933 86 K CB 0.161 32.666 32.500 0.008 0.000 0.717 86 K HN 0.424 nan 8.250 nan 0.000 0.442 87 K N 1.021 121.488 120.400 0.112 0.000 2.097 87 K HA -0.165 4.156 4.320 0.001 0.000 0.205 87 K C 2.097 178.864 176.600 0.279 0.000 1.050 87 K CA 1.322 57.734 56.287 0.210 0.000 0.938 87 K CB 0.031 32.696 32.500 0.275 0.000 0.718 87 K HN 0.041 nan 8.250 nan 0.000 0.442 88 K N 0.428 120.913 120.400 0.142 0.000 2.057 88 K HA -0.186 4.134 4.320 0.001 0.000 0.206 88 K C 2.280 178.682 176.600 -0.330 0.000 1.050 88 K CA 1.205 57.313 56.287 -0.298 0.000 0.935 88 K CB -0.049 32.159 32.500 -0.486 0.000 0.715 88 K HN -0.064 nan 8.250 nan 0.000 0.439 89 R N 1.615 121.803 120.500 -0.520 0.000 2.081 89 R HA -0.120 4.220 4.340 0.001 0.000 0.235 89 R C 1.423 177.552 176.300 -0.285 0.000 1.131 89 R CA 2.120 57.695 56.100 -0.876 0.000 0.960 89 R CB -0.691 29.203 30.300 -0.677 0.000 0.856 89 R HN 0.244 nan 8.270 nan 0.000 0.436 90 D N 0.281 120.613 120.400 -0.114 0.000 2.144 90 D HA -0.116 4.524 4.640 0.001 0.000 0.200 90 D C 1.282 177.611 176.300 0.048 0.000 0.978 90 D CA 1.298 55.291 54.000 -0.012 0.000 0.833 90 D CB -0.318 40.493 40.800 0.018 0.000 0.961 90 D HN 0.256 nan 8.370 nan 0.000 0.470 91 D N -0.473 119.993 120.400 0.109 0.000 2.144 91 D HA -0.112 4.529 4.640 0.001 0.000 0.200 91 D C 1.752 178.126 176.300 0.123 0.000 0.978 91 D CA 0.313 54.409 54.000 0.160 0.000 0.833 91 D CB -0.363 40.637 40.800 0.333 0.000 0.961 91 D HN 0.177 nan 8.370 nan 0.000 0.470 92 F N 2.077 122.005 119.950 -0.035 0.000 2.102 92 F HA -0.166 4.362 4.527 0.001 0.000 0.298 92 F C 2.270 178.079 175.800 0.016 0.000 1.105 92 F CA 1.759 59.775 58.000 0.027 0.000 1.239 92 F CB -0.174 38.903 39.000 0.128 0.000 0.991 92 F HN -0.007 nan 8.300 nan 0.000 0.474 93 E N 0.292 120.603 120.200 0.185 0.000 2.085 93 E HA -0.286 4.065 4.350 0.001 0.000 0.194 93 E C 2.214 178.744 176.600 -0.117 0.000 0.994 93 E CA 1.521 57.957 56.400 0.060 0.000 0.801 93 E CB -0.653 29.089 29.700 0.069 0.000 0.743 93 E HN 0.445 nan 8.360 nan 0.000 0.453 94 K N 0.660 120.974 120.400 -0.143 0.000 2.020 94 K HA -0.130 4.190 4.320 0.001 0.000 0.212 94 K C 2.317 178.521 176.600 -0.661 0.000 1.050 94 K CA 1.821 57.932 56.287 -0.292 0.000 0.929 94 K CB -0.171 32.228 32.500 -0.168 0.000 0.714 94 K HN 0.164 nan 8.250 nan 0.000 0.443 95 L N 0.282 121.199 121.223 -0.509 0.000 2.083 95 L HA -0.182 4.158 4.340 0.001 0.000 0.209 95 L C 2.568 179.194 176.870 -0.407 0.000 1.083 95 L CA 1.724 56.250 54.840 -0.524 0.000 0.752 95 L CB -0.928 40.991 42.059 -0.233 0.000 0.899 95 L HN 0.429 nan 8.230 nan 0.000 0.433 96 T N -4.086 110.242 114.554 -0.376 0.000 2.995 96 T HA -0.070 4.281 4.350 0.001 0.000 0.269 96 T C 1.456 176.083 174.700 -0.123 0.000 1.091 96 T CA 0.906 62.855 62.100 -0.252 0.000 1.128 96 T CB -0.282 68.421 68.868 -0.276 0.000 0.891 96 T HN 0.190 nan 8.240 nan 0.000 0.492 97 N N 0.445 119.041 118.700 -0.173 0.000 2.322 97 N HA 0.152 4.893 4.740 0.001 0.000 0.194 97 N C -0.904 174.626 175.510 0.034 0.000 1.126 97 N CA -0.119 52.889 53.050 -0.070 0.000 0.845 97 N CB -0.132 38.311 38.487 -0.074 0.000 0.976 97 N HN 0.440 nan 8.380 nan 0.000 0.475 98 Y N 0.908 121.260 120.300 0.087 0.000 2.377 98 Y HA 0.120 4.670 4.550 0.001 0.000 0.330 98 Y C 1.077 177.114 175.900 0.228 0.000 1.108 98 Y CA -1.227 56.953 58.100 0.133 0.000 1.308 98 Y CB 0.615 39.132 38.460 0.095 0.000 1.216 98 Y HN -0.213 nan 8.280 nan 0.000 0.518 99 S N 2.943 118.847 115.700 0.341 0.000 2.439 99 S HA 0.228 4.698 4.470 0.001 0.000 0.282 99 S C 0.816 175.531 174.600 0.193 0.000 1.170 99 S CA -0.731 57.592 58.200 0.205 0.000 1.054 99 S CB 0.095 63.374 63.200 0.131 0.000 0.956 99 S HN 0.635 nan 8.310 nan 0.000 0.490 100 V N 3.454 123.386 119.914 0.030 0.000 3.592 100 V HA 0.121 4.242 4.120 0.001 0.000 0.272 100 V C 1.395 177.496 176.094 0.012 0.000 1.228 100 V CA 1.440 63.646 62.300 -0.156 0.000 1.173 100 V CB -1.294 30.235 31.823 -0.490 0.000 0.873 100 V HN 0.970 nan 8.190 nan 0.000 0.476 101 T N -4.084 110.508 114.554 0.063 0.000 3.010 101 T HA 0.156 4.507 4.350 0.001 0.000 0.257 101 T C 0.580 175.353 174.700 0.121 0.000 1.020 101 T CA 0.315 62.473 62.100 0.096 0.000 0.938 101 T CB -0.053 68.848 68.868 0.055 0.000 1.049 101 T HN 0.482 nan 8.240 nan 0.000 0.522 102 D N 1.636 122.104 120.400 0.113 0.000 2.339 102 D HA 0.186 4.827 4.640 0.001 0.000 0.256 102 D C 1.286 177.657 176.300 0.119 0.000 1.214 102 D CA -0.526 53.534 54.000 0.100 0.000 0.877 102 D CB 0.770 41.617 40.800 0.077 0.000 1.111 102 D HN 0.214 nan 8.370 nan 0.000 0.478 103 L N 3.743 125.046 121.223 0.134 0.000 2.081 103 L HA -0.209 4.131 4.340 0.001 0.000 0.212 103 L C 2.077 179.018 176.870 0.119 0.000 1.080 103 L CA 0.865 55.807 54.840 0.169 0.000 0.754 103 L CB -0.468 41.685 42.059 0.157 0.000 0.893 103 L HN 0.411 nan 8.230 nan 0.000 0.433 104 N N -0.376 118.361 118.700 0.062 0.000 2.216 104 N HA -0.093 4.648 4.740 0.001 0.000 0.183 104 N C 1.932 177.420 175.510 -0.037 0.000 1.017 104 N CA 1.111 54.169 53.050 0.014 0.000 0.861 104 N CB -0.120 38.365 38.487 -0.004 0.000 0.986 104 N HN 0.138 nan 8.380 nan 0.000 0.428 105 V N 1.836 121.729 119.914 -0.036 0.000 2.358 105 V HA -0.215 3.905 4.120 0.001 0.000 0.246 105 V C 2.163 178.212 176.094 -0.075 0.000 1.047 105 V CA 1.527 63.758 62.300 -0.114 0.000 1.035 105 V CB -0.498 31.308 31.823 -0.028 0.000 0.658 105 V HN 0.346 nan 8.190 nan 0.000 0.452 106 Q N -0.430 119.385 119.800 0.025 0.000 2.224 106 Q HA -0.150 4.191 4.340 0.001 0.000 0.203 106 Q C 2.411 178.289 176.000 -0.204 0.000 0.970 106 Q CA 1.196 56.972 55.803 -0.045 0.000 0.865 106 Q CB -0.213 28.534 28.738 0.015 0.000 0.922 106 Q HN 0.606 nan 8.270 nan 0.000 0.445 107 R N 0.901 121.362 120.500 -0.065 0.000 2.062 107 R HA -0.040 4.300 4.340 0.001 0.000 0.231 107 R C 2.225 178.477 176.300 -0.079 0.000 1.136 107 R CA 0.958 57.039 56.100 -0.032 0.000 0.948 107 R CB -0.166 30.165 30.300 0.052 0.000 0.845 107 R HN 0.118 nan 8.270 nan 0.000 0.430 108 K N 0.754 121.080 120.400 -0.122 0.000 2.074 108 K HA -0.157 4.163 4.320 0.001 0.000 0.209 108 K C 2.177 178.655 176.600 -0.203 0.000 1.048 108 K CA 1.603 57.781 56.287 -0.182 0.000 0.926 108 K CB -0.277 32.051 32.500 -0.286 0.000 0.713 108 K HN 0.178 nan 8.250 nan 0.000 0.444 109 A N 1.513 124.193 122.820 -0.234 0.000 1.933 109 A HA -0.127 4.194 4.320 0.001 0.000 0.218 109 A C 2.076 179.755 177.584 0.158 0.000 1.175 109 A CA 1.119 53.091 52.037 -0.110 0.000 0.628 109 A CB -0.310 18.650 19.000 -0.068 0.000 0.814 109 A HN 0.116 nan 8.150 nan 0.000 0.444 110 I N 0.144 120.723 120.570 0.014 0.000 2.500 110 I HA -0.126 4.044 4.170 0.001 0.000 0.252 110 I C 1.522 177.675 176.117 0.060 0.000 1.142 110 I CA 1.225 62.541 61.300 0.026 0.000 1.451 110 I CB -1.254 36.638 38.000 -0.180 0.000 1.093 110 I HN 0.249 nan 8.210 nan 0.000 0.430 111 D N 1.202 121.619 120.400 0.028 0.000 2.097 111 D HA -0.174 4.467 4.640 0.001 0.000 0.195 111 D C 1.899 178.234 176.300 0.059 0.000 0.989 111 D CA 1.221 55.241 54.000 0.035 0.000 0.827 111 D CB -0.073 40.727 40.800 0.000 0.000 0.966 111 D HN 0.455 nan 8.370 nan 0.000 0.456 112 E N 0.032 120.277 120.200 0.075 0.000 2.481 112 E HA -0.030 4.320 4.350 0.001 0.000 0.195 112 E C 1.865 178.570 176.600 0.174 0.000 1.047 112 E CA -0.248 56.221 56.400 0.116 0.000 0.867 112 E CB 0.122 29.892 29.700 0.118 0.000 0.858 112 E HN 0.119 nan 8.360 nan 0.000 0.513 113 L N 1.490 122.825 121.223 0.186 0.000 2.051 113 L HA -0.248 4.093 4.340 0.001 0.000 0.214 113 L C 1.965 178.912 176.870 0.128 0.000 1.076 113 L CA 1.695 56.617 54.840 0.136 0.000 0.758 113 L CB -0.256 41.864 42.059 0.101 0.000 0.890 113 L HN 0.119 nan 8.230 nan 0.000 0.433 114 I N -0.791 119.868 120.570 0.149 0.000 2.179 114 I HA -0.293 3.878 4.170 0.001 0.000 0.242 114 I C 2.559 178.690 176.117 0.024 0.000 1.088 114 I CA 1.454 62.821 61.300 0.112 0.000 1.357 114 I CB -1.276 36.793 38.000 0.115 0.000 1.051 114 I HN 0.458 nan 8.210 nan 0.000 0.409 115 Q N 0.218 120.046 119.800 0.046 0.000 2.124 115 Q HA -0.148 4.193 4.340 0.001 0.000 0.202 115 Q C 2.469 178.486 176.000 0.029 0.000 0.977 115 Q CA 1.291 57.114 55.803 0.032 0.000 0.850 115 Q CB -0.099 28.668 28.738 0.049 0.000 0.901 115 Q HN 0.318 nan 8.270 nan 0.000 0.429 116 V N 0.632 120.581 119.914 0.058 0.000 2.343 116 V HA -0.287 3.833 4.120 0.001 0.000 0.247 116 V C 2.178 178.252 176.094 -0.032 0.000 1.051 116 V CA 1.474 63.801 62.300 0.045 0.000 1.036 116 V CB -0.375 31.515 31.823 0.111 0.000 0.654 116 V HN 0.474 nan 8.190 nan 0.000 0.451 117 M N -0.571 118.983 119.600 -0.077 0.000 2.213 117 M HA -0.123 4.357 4.480 0.001 0.000 0.263 117 M C 2.365 178.592 176.300 -0.122 0.000 1.062 117 M CA 1.972 57.183 55.300 -0.149 0.000 1.105 117 M CB -1.312 31.096 32.600 -0.319 0.000 1.385 117 M HN 0.432 nan 8.290 nan 0.000 0.417 118 A N 0.292 123.058 122.820 -0.090 0.000 1.858 118 A HA -0.140 4.181 4.320 0.001 0.000 0.216 118 A C 2.024 179.585 177.584 -0.040 0.000 1.190 118 A CA 1.361 53.360 52.037 -0.065 0.000 0.617 118 A CB -0.563 18.413 19.000 -0.040 0.000 0.827 118 A HN 0.388 nan 8.150 nan 0.000 0.443 119 E N -0.046 120.141 120.200 -0.021 0.000 2.331 119 E HA -0.108 4.243 4.350 0.001 0.000 0.199 119 E C 1.624 178.220 176.600 -0.007 0.000 1.008 119 E CA 0.638 57.035 56.400 -0.004 0.000 0.843 119 E CB -0.248 29.461 29.700 0.015 0.000 0.761 119 E HN 0.660 nan 8.360 nan 0.000 0.507 120 L N -0.696 120.511 121.223 -0.027 0.000 2.592 120 L HA 0.120 4.460 4.340 0.001 0.000 0.227 120 L C 1.185 178.045 176.870 -0.016 0.000 1.127 120 L CA 0.473 55.306 54.840 -0.011 0.000 0.884 120 L CB 0.000 42.043 42.059 -0.027 0.000 1.065 120 L HN 0.189 nan 8.230 nan 0.000 0.457 121 G N 0.514 109.295 108.800 -0.032 0.000 2.132 121 G HA2 -0.217 3.744 3.960 0.001 0.000 0.228 121 G HA3 -0.217 3.744 3.960 0.001 0.000 0.228 121 G C 0.233 175.101 174.900 -0.054 0.000 1.000 121 G CA 0.069 45.147 45.100 -0.037 0.000 0.693 121 G HN 0.464 nan 8.290 nan 0.000 0.515 122 A N -0.196 122.576 122.820 -0.080 0.000 2.303 122 A HA 0.728 5.049 4.320 0.001 0.000 0.317 122 A C 0.141 177.653 177.584 -0.121 0.000 1.149 122 A CA -0.575 51.398 52.037 -0.107 0.000 0.822 122 A CB 0.581 19.485 19.000 -0.160 0.000 1.131 122 A HN 0.257 nan 8.150 nan 0.000 0.493 123 N N 1.715 120.351 118.700 -0.106 0.000 2.609 123 N HA 0.342 5.082 4.740 0.001 0.000 0.234 123 N C 0.308 175.744 175.510 -0.124 0.000 1.001 123 N CA -0.221 52.771 53.050 -0.096 0.000 0.926 123 N CB 1.368 39.821 38.487 -0.057 0.000 1.130 123 N HN 0.595 nan 8.380 nan 0.000 0.510 202 G N 0.544 109.383 108.800 0.065 0.000 2.408 202 G HA2 -0.089 3.871 3.960 0.001 0.000 0.217 202 G HA3 -0.089 3.871 3.960 0.001 0.000 0.217 202 G C 0.988 175.934 174.900 0.077 0.000 1.150 202 G CA 1.282 46.419 45.100 0.063 0.000 0.776 202 G HN 0.829 nan 8.290 nan 0.000 0.542 203 E N 0.111 120.355 120.200 0.075 0.000 2.023 203 E HA -0.145 4.206 4.350 0.001 0.000 0.196 203 E C 1.978 178.624 176.600 0.076 0.000 1.003 203 E CA 0.856 57.291 56.400 0.057 0.000 0.809 203 E CB -0.542 29.185 29.700 0.046 0.000 0.755 203 E HN 0.293 nan 8.360 nan 0.000 0.449 204 F N 0.325 120.266 119.950 -0.014 0.000 2.087 204 F HA -0.272 4.256 4.527 0.001 0.000 0.299 204 F C 2.034 177.825 175.800 -0.015 0.000 1.100 204 F CA 1.632 59.621 58.000 -0.019 0.000 1.226 204 F CB -0.542 38.449 39.000 -0.016 0.000 0.983 204 F HN -0.046 nan 8.300 nan 0.000 0.479 205 V N 0.209 120.313 119.914 0.316 0.000 2.392 205 V HA -0.323 3.797 4.120 0.001 0.000 0.249 205 V C 2.326 178.458 176.094 0.063 0.000 1.059 205 V CA 2.343 64.765 62.300 0.204 0.000 1.051 205 V CB -0.760 31.149 31.823 0.143 0.000 0.658 205 V HN 0.304 nan 8.190 nan 0.000 0.455 206 K N -0.327 120.088 120.400 0.025 0.000 2.031 206 K HA -0.090 4.231 4.320 0.001 0.000 0.205 206 K C 2.227 178.796 176.600 -0.052 0.000 1.049 206 K CA 1.115 57.398 56.287 -0.006 0.000 0.939 206 K CB -0.192 32.307 32.500 -0.002 0.000 0.717 206 K HN 0.420 nan 8.250 nan 0.000 0.438 207 E N 0.752 120.885 120.200 -0.112 0.000 2.118 207 E HA -0.203 4.147 4.350 0.001 0.000 0.195 207 E C 1.999 178.490 176.600 -0.182 0.000 0.992 207 E CA 1.271 57.570 56.400 -0.169 0.000 0.804 207 E CB -0.168 29.383 29.700 -0.248 0.000 0.741 207 E HN 0.330 nan 8.360 nan 0.000 0.458 208 A N 1.345 124.037 122.820 -0.214 0.000 2.015 208 A HA -0.174 4.146 4.320 0.001 0.000 0.219 208 A C 1.919 179.493 177.584 -0.017 0.000 1.163 208 A CA 1.102 53.059 52.037 -0.133 0.000 0.646 208 A CB -0.279 18.674 19.000 -0.079 0.000 0.806 208 A HN 0.192 nan 8.150 nan 0.000 0.448 209 E N -0.350 119.849 120.200 -0.003 0.000 2.216 209 E HA -0.141 4.209 4.350 0.001 0.000 0.192 209 E C 1.777 178.398 176.600 0.035 0.000 0.988 209 E CA 0.504 56.920 56.400 0.028 0.000 0.834 209 E CB -0.150 29.565 29.700 0.026 0.000 0.772 209 E HN 0.582 nan 8.360 nan 0.000 0.479 210 N N 1.745 120.452 118.700 0.012 0.000 2.013 210 N HA -0.171 4.570 4.740 0.001 0.000 0.195 210 N C 1.824 177.380 175.510 0.078 0.000 1.051 210 N CA 1.330 54.395 53.050 0.025 0.000 0.851 210 N CB -0.285 38.192 38.487 -0.016 0.000 1.044 210 N HN 0.123 nan 8.380 nan 0.000 0.422 211 L N 0.503 121.771 121.223 0.075 0.000 2.079 211 L HA -0.165 4.175 4.340 0.001 0.000 0.210 211 L C 2.270 179.333 176.870 0.322 0.000 1.081 211 L CA 1.266 56.230 54.840 0.206 0.000 0.752 211 L CB -0.480 41.665 42.059 0.143 0.000 0.896 211 L HN 0.216 nan 8.230 nan 0.000 0.433 212 K N 0.300 120.809 120.400 0.183 0.000 2.209 212 K HA -0.142 4.178 4.320 0.001 0.000 0.204 212 K C 2.086 178.788 176.600 0.170 0.000 1.048 212 K CA 1.053 57.443 56.287 0.171 0.000 0.940 212 K CB -0.023 32.537 32.500 0.100 0.000 0.729 212 K HN 0.378 nan 8.250 nan 0.000 0.451 213 K N 0.161 120.645 120.400 0.140 0.000 1.991 213 K HA -0.156 4.164 4.320 0.001 0.000 0.207 213 K C 2.105 178.759 176.600 0.091 0.000 1.045 213 K CA 1.296 57.639 56.287 0.094 0.000 0.937 213 K CB -0.442 32.098 32.500 0.066 0.000 0.720 213 K HN 0.061 nan 8.250 nan 0.000 0.438 214 Y N 1.338 121.614 120.300 -0.039 0.000 2.014 214 Y HA -0.322 4.229 4.550 0.001 0.000 0.272 214 Y C 1.946 177.695 175.900 -0.252 0.000 1.164 214 Y CA 1.848 59.837 58.100 -0.186 0.000 1.114 214 Y CB -0.623 37.652 38.460 -0.308 0.000 0.961 214 Y HN -0.042 nan 8.280 nan 0.000 0.489 215 F N 0.198 120.293 119.950 0.241 0.000 2.365 215 F HA -0.063 4.465 4.527 0.001 0.000 0.300 215 F C 1.016 176.822 175.800 0.011 0.000 1.090 215 F CA 1.123 59.188 58.000 0.109 0.000 1.408 215 F CB -0.579 38.495 39.000 0.122 0.000 1.060 215 F HN 0.144 nan 8.300 nan 0.000 0.534 225 N N 0.398 119.084 118.700 -0.024 0.000 2.455 225 N HA 0.354 5.094 4.740 0.001 0.000 0.258 225 N C -0.028 175.467 175.510 -0.024 0.000 1.158 225 N CA -0.009 53.028 53.050 -0.021 0.000 0.893 225 N CB 1.146 39.624 38.487 -0.015 0.000 1.173 225 N HN 0.367 nan 8.380 nan 0.000 0.503 226 G N -0.355 108.423 108.800 -0.036 0.000 2.701 226 G HA2 0.446 4.407 3.960 0.001 0.000 0.300 226 G HA3 0.446 4.407 3.960 0.001 0.000 0.300 226 G C -0.261 174.596 174.900 -0.072 0.000 1.410 226 G CA -0.415 44.660 45.100 -0.043 0.000 1.014 226 G HN 0.057 nan 8.290 nan 0.000 0.509 227 T N -0.282 114.229 114.554 -0.072 0.000 2.936 227 T HA 0.547 4.898 4.350 0.001 0.000 0.282 227 T C 0.928 175.514 174.700 -0.190 0.000 1.003 227 T CA -0.690 61.340 62.100 -0.116 0.000 1.005 227 T CB 1.805 70.637 68.868 -0.061 0.000 1.097 227 T HN 0.184 nan 8.240 nan 0.000 0.532 228 L N -0.823 120.175 121.223 -0.375 0.000 2.130 228 L HA 0.379 4.719 4.340 0.001 0.000 0.200 228 L C 1.508 178.166 176.870 -0.353 0.000 1.075 228 L CA 1.470 55.886 54.840 -0.706 0.000 0.768 228 L CB -0.631 40.563 42.059 -1.442 0.000 0.933 228 L HN 0.770 nan 8.230 nan 0.000 0.451 229 F N -2.232 117.676 119.950 -0.071 0.000 2.637 229 F HA 0.238 4.765 4.527 0.001 0.000 0.284 229 F C 1.948 177.758 175.800 0.018 0.000 1.105 229 F CA -0.130 57.863 58.000 -0.011 0.000 1.356 229 F CB -0.779 38.194 39.000 -0.045 0.000 1.096 229 F HN -0.167 nan 8.300 nan 0.000 0.616 230 L N 0.117 121.445 121.223 0.176 0.000 2.083 230 L HA -0.056 4.285 4.340 0.001 0.000 0.209 230 L C 2.631 179.550 176.870 0.083 0.000 1.083 230 L CA 1.572 56.481 54.840 0.114 0.000 0.752 230 L CB -1.210 40.891 42.059 0.069 0.000 0.899 230 L HN 0.290 nan 8.230 nan 0.000 0.433 231 G N 0.039 108.879 108.800 0.066 0.000 2.408 231 G HA2 -0.162 3.799 3.960 0.001 0.000 0.217 231 G HA3 -0.162 3.799 3.960 0.001 0.000 0.217 231 G C 1.622 176.560 174.900 0.064 0.000 1.150 231 G CA 0.407 45.533 45.100 0.043 0.000 0.776 231 G HN 0.245 nan 8.290 nan 0.000 0.542 232 I N 0.266 120.917 120.570 0.134 0.000 2.252 232 I HA -0.093 4.077 4.170 0.001 0.000 0.245 232 I C 2.574 178.829 176.117 0.230 0.000 1.102 232 I CA 0.674 62.098 61.300 0.207 0.000 1.385 232 I CB -0.075 38.083 38.000 0.264 0.000 1.064 232 I HN 0.102 nan 8.210 nan 0.000 0.414 233 L N 0.280 121.617 121.223 0.188 0.000 2.265 233 L HA -0.190 4.150 4.340 0.001 0.000 0.215 233 L C 2.252 179.179 176.870 0.095 0.000 1.117 233 L CA 1.242 56.183 54.840 0.169 0.000 0.782 233 L CB -0.440 41.691 42.059 0.120 0.000 0.914 233 L HN 0.170 nan 8.230 nan 0.000 0.441 234 K N -0.514 119.905 120.400 0.031 0.000 2.366 234 K HA -0.024 4.296 4.320 0.001 0.000 0.198 234 K C 1.459 177.977 176.600 -0.136 0.000 1.044 234 K CA 0.434 56.702 56.287 -0.031 0.000 0.973 234 K CB -0.046 32.436 32.500 -0.030 0.000 0.767 234 K HN 0.248 nan 8.250 nan 0.000 0.475 235 N N -0.152 118.392 118.700 -0.260 0.000 2.396 235 N HA -0.071 4.670 4.740 0.001 0.000 0.180 235 N C -0.468 174.410 175.510 -1.054 0.000 1.028 235 N CA 0.756 53.396 53.050 -0.684 0.000 0.893 235 N CB 0.178 38.132 38.487 -0.888 0.000 0.967 235 N HN 0.157 nan 8.380 nan 0.000 0.440 236 W N 0.404 121.718 121.300 0.024 0.000 2.538 236 W HA 0.439 5.099 4.660 0.001 0.000 0.322 236 W C 0.919 177.446 176.519 0.013 0.000 1.028 236 W CA -0.878 56.479 57.345 0.021 0.000 1.228 236 W CB 1.354 30.832 29.460 0.030 0.000 1.356 236 W HN -0.323 nan 8.180 nan 0.000 0.452 237 K N 1.300 121.795 120.400 0.158 0.000 2.365 237 K HA 0.127 4.448 4.320 0.001 0.000 0.195 237 K C 0.065 176.725 176.600 0.101 0.000 1.079 237 K CA 0.202 56.547 56.287 0.096 0.000 0.979 237 K CB 0.408 32.932 32.500 0.040 0.000 0.929 237 K HN 0.534 nan 8.250 nan 0.000 0.523 238 E N 1.840 122.115 120.200 0.126 0.000 2.392 238 E HA -0.044 4.307 4.350 0.001 0.000 0.264 238 E C 0.609 177.248 176.600 0.065 0.000 1.024 238 E CA -0.079 56.369 56.400 0.080 0.000 0.903 238 E CB 0.924 30.668 29.700 0.074 0.000 0.963 238 E HN 0.021 nan 8.360 nan 0.000 0.432 239 E N 1.573 121.793 120.200 0.033 0.000 2.110 239 E HA -0.169 4.181 4.350 0.001 0.000 0.193 239 E C 1.512 178.112 176.600 -0.000 0.000 0.988 239 E CA 1.476 57.887 56.400 0.018 0.000 0.804 239 E CB 0.053 29.754 29.700 0.002 0.000 0.745 239 E HN 0.375 nan 8.360 nan 0.000 0.458 240 S N 0.421 116.108 115.700 -0.022 0.000 2.383 240 S HA -0.113 4.358 4.470 0.001 0.000 0.227 240 S C 1.273 175.815 174.600 -0.097 0.000 1.026 240 S CA 1.114 59.276 58.200 -0.063 0.000 0.981 240 S CB -0.270 62.877 63.200 -0.088 0.000 0.818 240 S HN 0.360 nan 8.310 nan 0.000 0.472 241 D N 1.223 121.577 120.400 -0.077 0.000 2.144 241 D HA -0.040 4.600 4.640 0.001 0.000 0.199 241 D C 2.113 178.383 176.300 -0.051 0.000 0.984 241 D CA 0.853 54.774 54.000 -0.132 0.000 0.834 241 D CB -0.195 40.584 40.800 -0.036 0.000 0.955 241 D HN 0.313 nan 8.370 nan 0.000 0.465 242 R N 0.532 121.063 120.500 0.052 0.000 2.081 242 R HA -0.040 4.300 4.340 0.001 0.000 0.235 242 R C 2.131 178.470 176.300 0.065 0.000 1.131 242 R CA 0.774 56.927 56.100 0.088 0.000 0.960 242 R CB 0.071 30.426 30.300 0.092 0.000 0.856 242 R HN 0.032 nan 8.270 nan 0.000 0.436 243 K N 0.730 121.156 120.400 0.043 0.000 2.148 243 K HA -0.079 4.241 4.320 0.001 0.000 0.204 243 K C 2.033 178.701 176.600 0.113 0.000 1.050 243 K CA 1.031 57.364 56.287 0.077 0.000 0.942 243 K CB -0.183 32.328 32.500 0.018 0.000 0.724 243 K HN 0.252 nan 8.250 nan 0.000 0.446 244 I N 0.812 121.415 120.570 0.054 0.000 2.226 244 I HA -0.280 3.891 4.170 0.001 0.000 0.245 244 I C 2.246 178.480 176.117 0.195 0.000 1.100 244 I CA 1.052 62.425 61.300 0.121 0.000 1.374 244 I CB -0.137 37.832 38.000 -0.052 0.000 1.057 244 I HN 0.094 nan 8.210 nan 0.000 0.413 245 M N -0.472 119.191 119.600 0.105 0.000 2.193 245 M HA -0.139 4.342 4.480 0.001 0.000 0.265 245 M C 2.229 178.529 176.300 0.000 0.000 1.071 245 M CA 1.565 56.914 55.300 0.080 0.000 1.140 245 M CB -1.242 31.407 32.600 0.082 0.000 1.369 245 M HN 0.255 nan 8.290 nan 0.000 0.423 246 Q N -0.373 119.432 119.800 0.008 0.000 2.170 246 Q HA -0.137 4.204 4.340 0.001 0.000 0.203 246 Q C 2.321 178.192 176.000 -0.214 0.000 0.976 246 Q CA 1.726 57.468 55.803 -0.103 0.000 0.858 246 Q CB -0.204 28.558 28.738 0.040 0.000 0.907 246 Q HN 0.442 nan 8.270 nan 0.000 0.433 247 S N 0.074 115.797 115.700 0.039 0.000 2.368 247 S HA -0.172 4.298 4.470 0.001 0.000 0.225 247 S C 1.859 176.478 174.600 0.031 0.000 1.030 247 S CA 1.042 59.326 58.200 0.141 0.000 0.999 247 S CB 0.047 63.462 63.200 0.357 0.000 0.844 247 S HN 0.309 nan 8.310 nan 0.000 0.459 248 Q N 0.434 120.217 119.800 -0.028 0.000 2.230 248 Q HA 0.080 4.420 4.340 0.001 0.000 0.202 248 Q C 2.163 178.037 176.000 -0.210 0.000 0.963 248 Q CA 0.903 56.640 55.803 -0.110 0.000 0.866 248 Q CB -0.391 28.232 28.738 -0.193 0.000 0.931 248 Q HN 0.627 nan 8.270 nan 0.000 0.452 249 I N -0.355 119.992 120.570 -0.371 0.000 2.286 249 I HA -0.191 3.980 4.170 0.001 0.000 0.245 249 I C 2.218 178.042 176.117 -0.489 0.000 1.104 249 I CA 0.577 61.468 61.300 -0.682 0.000 1.397 249 I CB -0.208 37.291 38.000 -0.834 0.000 1.072 249 I HN -0.063 nan 8.210 nan 0.000 0.417 250 V N 0.924 120.519 119.914 -0.533 0.000 2.358 250 V HA -0.251 3.869 4.120 0.001 0.000 0.246 250 V C 2.665 178.387 176.094 -0.621 0.000 1.047 250 V CA 2.259 64.113 62.300 -0.743 0.000 1.035 250 V CB -0.623 30.397 31.823 -1.339 0.000 0.658 250 V HN 0.603 nan 8.190 nan 0.000 0.452 251 S N -0.194 115.380 115.700 -0.210 0.000 2.406 251 S HA -0.190 4.280 4.470 0.001 0.000 0.228 251 S C 1.952 176.558 174.600 0.010 0.000 1.020 251 S CA 1.358 59.568 58.200 0.017 0.000 0.965 251 S CB -0.696 62.555 63.200 0.086 0.000 0.798 251 S HN 0.539 nan 8.310 nan 0.000 0.488 252 F N 1.609 121.437 119.950 -0.205 0.000 2.146 252 F HA 0.021 4.548 4.527 0.001 0.000 0.298 252 F C 1.999 177.652 175.800 -0.246 0.000 1.096 252 F CA 0.990 58.880 58.000 -0.184 0.000 1.275 252 F CB -0.577 38.314 39.000 -0.182 0.000 1.008 252 F HN 0.102 nan 8.300 nan 0.000 0.480 253 Y N -0.488 119.837 120.300 0.042 0.000 2.145 253 Y HA -0.214 4.336 4.550 0.001 0.000 0.286 253 Y C 2.384 177.939 175.900 -0.574 0.000 1.145 253 Y CA 1.586 59.473 58.100 -0.356 0.000 1.148 253 Y CB -1.130 37.036 38.460 -0.490 0.000 0.981 253 Y HN 0.031 nan 8.280 nan 0.000 0.507 254 F N 0.349 120.172 119.950 -0.210 0.000 2.250 254 F HA -0.189 4.339 4.527 0.001 0.000 0.301 254 F C 2.277 178.066 175.800 -0.019 0.000 1.077 254 F CA 1.356 59.333 58.000 -0.040 0.000 1.348 254 F CB -0.935 38.157 39.000 0.153 0.000 1.040 254 F HN 0.090 nan 8.300 nan 0.000 0.509 255 K N 0.311 120.755 120.400 0.074 0.000 2.098 255 K HA -0.099 4.222 4.320 0.001 0.000 0.203 255 K C 2.078 178.650 176.600 -0.047 0.000 1.051 255 K CA 0.583 56.860 56.287 -0.016 0.000 0.957 255 K CB -0.371 32.052 32.500 -0.128 0.000 0.738 255 K HN 0.145 nan 8.250 nan 0.000 0.447 256 L N 0.434 121.557 121.223 -0.168 0.000 2.046 256 L HA -0.086 4.254 4.340 0.001 0.000 0.208 256 L C 1.760 178.840 176.870 0.350 0.000 1.077 256 L CA 1.579 56.417 54.840 -0.004 0.000 0.747 256 L CB -0.404 41.588 42.059 -0.112 0.000 0.896 256 L HN 0.146 nan 8.230 nan 0.000 0.432 257 F N 0.244 120.344 119.950 0.250 0.000 2.186 257 F HA -0.155 4.372 4.527 0.001 0.000 0.299 257 F C 2.535 178.438 175.800 0.172 0.000 1.090 257 F CA 1.318 59.456 58.000 0.231 0.000 1.307 257 F CB -1.215 37.900 39.000 0.192 0.000 1.019 257 F HN 0.165 nan 8.300 nan 0.000 0.489 258 K N 0.828 121.408 120.400 0.300 0.000 2.032 258 K HA -0.193 4.128 4.320 0.001 0.000 0.209 258 K C 1.462 178.112 176.600 0.083 0.000 1.048 258 K CA 1.848 58.227 56.287 0.152 0.000 0.927 258 K CB -0.380 32.178 32.500 0.097 0.000 0.712 258 K HN 0.339 nan 8.250 nan 0.000 0.441 259 N N -0.973 117.756 118.700 0.048 0.000 2.571 259 N HA -0.077 4.663 4.740 0.001 0.000 0.189 259 N C 0.083 175.353 175.510 -0.399 0.000 1.154 259 N CA 0.398 53.354 53.050 -0.156 0.000 0.907 259 N CB 0.164 38.527 38.487 -0.207 0.000 0.977 259 N HN 0.145 nan 8.380 nan 0.000 0.449 260 F N -0.307 119.707 119.950 0.108 0.000 2.899 260 F HA 0.237 4.765 4.527 0.001 0.000 0.337 260 F C 1.632 177.455 175.800 0.038 0.000 1.129 260 F CA -0.543 57.504 58.000 0.079 0.000 1.128 260 F CB 0.304 39.379 39.000 0.125 0.000 1.154 260 F HN -0.229 nan 8.300 nan 0.000 0.531 261 K N 0.573 121.073 120.400 0.166 0.000 2.059 261 K HA -0.184 4.137 4.320 0.001 0.000 0.212 261 K C -0.090 176.540 176.600 0.050 0.000 1.050 261 K CA 1.940 58.282 56.287 0.092 0.000 0.927 261 K CB -0.028 32.510 32.500 0.064 0.000 0.714 261 K HN 0.039 nan 8.250 nan 0.000 0.447 262 D N 1.286 121.710 120.400 0.040 0.000 2.683 262 D HA 0.090 4.731 4.640 0.001 0.000 0.309 262 D C -1.325 174.995 176.300 0.034 0.000 1.238 262 D CA -0.011 54.003 54.000 0.024 0.000 0.936 262 D CB 0.423 41.229 40.800 0.010 0.000 1.001 262 D HN 0.235 nan 8.370 nan 0.000 0.505 263 D N 1.241 121.673 120.400 0.053 0.000 2.425 263 D HA 0.099 4.740 4.640 0.001 0.000 0.240 263 D C 1.184 177.504 176.300 0.034 0.000 1.080 263 D CA -0.269 53.774 54.000 0.071 0.000 0.836 263 D CB 1.605 42.493 40.800 0.147 0.000 1.125 263 D HN 0.059 nan 8.370 nan 0.000 0.525 264 Q N 1.447 121.271 119.800 0.040 0.000 1.928 264 Q HA -0.294 4.046 4.340 0.001 0.000 0.223 264 Q C 2.072 178.083 176.000 0.018 0.000 1.042 264 Q CA 2.903 58.723 55.803 0.029 0.000 0.892 264 Q CB -0.355 28.406 28.738 0.039 0.000 1.001 264 Q HN 0.604 nan 8.270 nan 0.000 0.419 265 S N 1.540 117.264 115.700 0.040 0.000 2.392 265 S HA -0.209 4.262 4.470 0.001 0.000 0.225 265 S C 1.925 176.515 174.600 -0.017 0.000 1.041 265 S CA 1.899 60.121 58.200 0.037 0.000 1.100 265 S CB -0.943 62.329 63.200 0.119 0.000 1.029 265 S HN 0.614 nan 8.310 nan 0.000 0.424 266 I N 1.373 121.891 120.570 -0.086 0.000 3.752 266 I HA 0.133 4.303 4.170 0.001 0.000 0.313 266 I C 1.990 178.038 176.117 -0.115 0.000 1.304 266 I CA 0.006 61.216 61.300 -0.149 0.000 1.171 266 I CB -0.641 37.147 38.000 -0.353 0.000 1.038 266 I HN 0.417 nan 8.210 nan 0.000 0.427 267 Q N 1.074 120.834 119.800 -0.067 0.000 2.172 267 Q HA -0.089 4.251 4.340 0.001 0.000 0.200 267 Q C 1.714 177.670 176.000 -0.072 0.000 0.964 267 Q CA 0.602 56.375 55.803 -0.050 0.000 0.855 267 Q CB -0.175 28.550 28.738 -0.023 0.000 0.918 267 Q HN 0.427 nan 8.270 nan 0.000 0.444 268 K N 0.606 120.961 120.400 -0.075 0.000 2.262 268 K HA 0.090 4.411 4.320 0.001 0.000 0.200 268 K C 1.975 178.500 176.600 -0.125 0.000 1.049 268 K CA 0.688 56.925 56.287 -0.084 0.000 0.979 268 K CB 0.240 32.703 32.500 -0.063 0.000 0.773 268 K HN 0.186 nan 8.250 nan 0.000 0.474 269 S N 0.854 116.471 115.700 -0.138 0.000 2.361 269 S HA -0.140 4.330 4.470 0.001 0.000 0.214 269 S C 2.067 176.504 174.600 -0.272 0.000 1.034 269 S CA 1.553 59.639 58.200 -0.189 0.000 1.025 269 S CB -0.515 62.589 63.200 -0.161 0.000 0.996 269 S HN 0.018 nan 8.310 nan 0.000 0.422 270 V N 2.727 122.474 119.914 -0.278 0.000 2.280 270 V HA -0.291 3.829 4.120 0.001 0.000 0.258 270 V C 2.558 178.377 176.094 -0.457 0.000 1.081 270 V CA 2.154 64.200 62.300 -0.423 0.000 1.070 270 V CB -0.844 30.851 31.823 -0.213 0.000 0.666 270 V HN 0.429 nan 8.190 nan 0.000 0.450 271 E N -0.563 119.481 120.200 -0.261 0.000 2.106 271 E HA -0.158 4.192 4.350 0.001 0.000 0.192 271 E C 2.306 178.789 176.600 -0.196 0.000 0.984 271 E CA 1.700 57.982 56.400 -0.196 0.000 0.806 271 E CB -0.591 29.040 29.700 -0.115 0.000 0.750 271 E HN 0.638 nan 8.360 nan 0.000 0.458 272 T N 1.491 115.920 114.554 -0.209 0.000 2.737 272 T HA -0.042 4.309 4.350 0.001 0.000 0.265 272 T C 2.110 176.694 174.700 -0.193 0.000 1.038 272 T CA 0.775 62.772 62.100 -0.171 0.000 1.144 272 T CB -0.160 68.604 68.868 -0.173 0.000 0.866 272 T HN 0.064 nan 8.240 nan 0.000 0.434 273 I N 0.848 121.199 120.570 -0.366 0.000 2.113 273 I HA -0.183 3.988 4.170 0.001 0.000 0.238 273 I C 2.764 178.839 176.117 -0.071 0.000 1.070 273 I CA 1.158 62.242 61.300 -0.360 0.000 1.332 273 I CB -0.403 37.251 38.000 -0.577 0.000 1.044 273 I HN 0.107 nan 8.210 nan 0.000 0.402 274 K N 1.018 121.234 120.400 -0.306 0.000 2.097 274 K HA -0.304 4.017 4.320 0.001 0.000 0.214 274 K C 1.959 178.617 176.600 0.096 0.000 1.052 274 K CA 2.165 58.425 56.287 -0.044 0.000 0.932 274 K CB -0.262 32.094 32.500 -0.240 0.000 0.716 274 K HN 0.226 nan 8.250 nan 0.000 0.455 275 E N 0.598 120.815 120.200 0.029 0.000 2.216 275 E HA -0.082 4.268 4.350 0.001 0.000 0.192 275 E C 1.405 178.085 176.600 0.133 0.000 0.988 275 E CA 1.192 57.634 56.400 0.071 0.000 0.834 275 E CB 0.036 29.754 29.700 0.030 0.000 0.772 275 E HN 0.277 nan 8.360 nan 0.000 0.479 276 D N -0.245 120.259 120.400 0.172 0.000 2.194 276 D HA -0.114 4.527 4.640 0.001 0.000 0.204 276 D C 1.843 178.258 176.300 0.191 0.000 0.964 276 D CA 0.616 54.729 54.000 0.189 0.000 0.846 276 D CB -0.148 40.816 40.800 0.273 0.000 0.962 276 D HN 0.294 nan 8.370 nan 0.000 0.490 277 M N 0.854 120.617 119.600 0.272 0.000 2.086 277 M HA -0.163 4.318 4.480 0.001 0.000 0.261 277 M C 1.682 178.147 176.300 0.275 0.000 1.067 277 M CA 1.267 56.721 55.300 0.257 0.000 1.116 277 M CB 0.108 32.947 32.600 0.398 0.000 1.348 277 M HN -0.163 nan 8.290 nan 0.000 0.407 278 N N 0.017 118.939 118.700 0.370 0.000 2.120 278 N HA -0.146 4.594 4.740 0.001 0.000 0.188 278 N C 1.689 177.385 175.510 0.310 0.000 1.024 278 N CA 1.709 55.022 53.050 0.440 0.000 0.852 278 N CB -0.577 38.111 38.487 0.337 0.000 1.003 278 N HN 0.269 nan 8.380 nan 0.000 0.424 279 V N 1.515 121.547 119.914 0.197 0.000 2.332 279 V HA -0.247 3.874 4.120 0.001 0.000 0.248 279 V C 2.434 178.579 176.094 0.084 0.000 1.055 279 V CA 1.723 64.102 62.300 0.131 0.000 1.038 279 V CB -0.415 31.464 31.823 0.093 0.000 0.651 279 V HN 0.281 nan 8.190 nan 0.000 0.450 280 K N -0.045 120.391 120.400 0.061 0.000 2.021 280 K HA -0.087 4.233 4.320 0.001 0.000 0.205 280 K C 1.951 178.527 176.600 -0.040 0.000 1.047 280 K CA 1.485 57.777 56.287 0.008 0.000 0.943 280 K CB -0.647 31.852 32.500 -0.002 0.000 0.725 280 K HN 0.247 nan 8.250 nan 0.000 0.439 281 F N 0.152 119.936 119.950 -0.277 0.000 2.102 281 F HA -0.022 4.505 4.527 0.001 0.000 0.298 281 F C 1.265 176.698 175.800 -0.613 0.000 1.105 281 F CA 1.339 59.016 58.000 -0.538 0.000 1.239 281 F CB -0.179 38.310 39.000 -0.852 0.000 0.991 281 F HN 0.010 nan 8.300 nan 0.000 0.474 282 F N 0.109 120.002 119.950 -0.095 0.000 2.797 282 F HA 0.146 4.673 4.527 0.001 0.000 0.302 282 F C 1.088 176.795 175.800 -0.155 0.000 1.130 282 F CA 0.274 58.152 58.000 -0.203 0.000 1.387 282 F CB -1.444 37.503 39.000 -0.089 0.000 1.107 282 F HN -0.038 nan 8.300 nan 0.000 0.577 283 N N 0.808 119.494 118.700 -0.022 0.000 2.727 283 N HA -0.280 4.460 4.740 0.001 0.000 0.249 283 N C -0.022 175.510 175.510 0.038 0.000 1.048 283 N CA 0.799 53.841 53.050 -0.014 0.000 0.714 283 N CB -1.167 37.286 38.487 -0.058 0.000 0.959 283 N HN 0.131 nan 8.380 nan 0.000 0.544 284 S N -1.541 114.206 115.700 0.077 0.000 3.711 284 S HA -0.254 4.217 4.470 0.001 0.000 0.374 284 S C -0.455 174.192 174.600 0.078 0.000 0.969 284 S CA 0.756 59.003 58.200 0.078 0.000 1.198 284 S CB -1.120 62.112 63.200 0.053 0.000 0.903 284 S HN 0.739 nan 8.310 nan 0.000 0.493 285 N N 0.596 119.354 118.700 0.096 0.000 2.491 285 N HA 0.289 5.030 4.740 0.001 0.000 0.274 285 N C 0.615 176.164 175.510 0.064 0.000 1.023 285 N CA -0.802 52.302 53.050 0.091 0.000 0.902 285 N CB 0.954 39.502 38.487 0.101 0.000 1.267 285 N HN 0.264 nan 8.380 nan 0.000 0.503 286 K N 2.063 122.498 120.400 0.057 0.000 2.148 286 K HA -0.095 4.225 4.320 0.001 0.000 0.204 286 K C 1.474 178.089 176.600 0.025 0.000 1.050 286 K CA 0.849 57.150 56.287 0.023 0.000 0.942 286 K CB 0.415 32.932 32.500 0.030 0.000 0.724 286 K HN 0.465 nan 8.250 nan 0.000 0.446 287 K N 1.847 122.309 120.400 0.104 0.000 2.057 287 K HA -0.159 4.162 4.320 0.001 0.000 0.206 287 K C 2.121 178.874 176.600 0.255 0.000 1.050 287 K CA 1.367 57.768 56.287 0.190 0.000 0.935 287 K CB 0.098 32.755 32.500 0.263 0.000 0.715 287 K HN -0.070 nan 8.250 nan 0.000 0.439 288 K N 0.543 121.038 120.400 0.159 0.000 2.057 288 K HA -0.131 4.189 4.320 0.001 0.000 0.206 288 K C 2.348 178.696 176.600 -0.419 0.000 1.050 288 K CA 0.905 57.074 56.287 -0.196 0.000 0.935 288 K CB -0.027 32.228 32.500 -0.409 0.000 0.715 288 K HN 0.055 nan 8.250 nan 0.000 0.439 289 R N 0.962 121.117 120.500 -0.574 0.000 2.081 289 R HA -0.142 4.199 4.340 0.001 0.000 0.235 289 R C 1.332 177.385 176.300 -0.412 0.000 1.131 289 R CA 1.846 57.351 56.100 -0.992 0.000 0.960 289 R CB -0.227 29.768 30.300 -0.508 0.000 0.856 289 R HN 0.285 nan 8.270 nan 0.000 0.436 290 D N 0.472 120.775 120.400 -0.162 0.000 2.117 290 D HA -0.128 4.512 4.640 0.001 0.000 0.198 290 D C 1.471 177.777 176.300 0.010 0.000 0.982 290 D CA 1.056 55.030 54.000 -0.045 0.000 0.828 290 D CB -0.287 40.512 40.800 -0.002 0.000 0.967 290 D HN 0.202 nan 8.370 nan 0.000 0.464 291 D N 0.129 120.575 120.400 0.076 0.000 2.104 291 D HA -0.149 4.492 4.640 0.001 0.000 0.194 291 D C 1.781 178.147 176.300 0.111 0.000 0.994 291 D CA 0.467 54.559 54.000 0.153 0.000 0.830 291 D CB -0.516 40.501 40.800 0.363 0.000 0.959 291 D HN 0.150 nan 8.370 nan 0.000 0.452 292 F N 1.641 121.543 119.950 -0.080 0.000 2.134 292 F HA -0.164 4.363 4.527 0.001 0.000 0.299 292 F C 2.042 177.843 175.800 0.002 0.000 1.097 292 F CA 1.469 59.464 58.000 -0.007 0.000 1.264 292 F CB 0.039 39.063 39.000 0.040 0.000 1.001 292 F HN 0.008 nan 8.300 nan 0.000 0.479 293 E N -0.367 119.904 120.200 0.118 0.000 2.152 293 E HA -0.165 4.185 4.350 0.001 0.000 0.192 293 E C 2.089 178.604 176.600 -0.141 0.000 0.983 293 E CA 0.728 57.145 56.400 0.028 0.000 0.818 293 E CB -0.312 29.415 29.700 0.044 0.000 0.758 293 E HN 0.377 nan 8.360 nan 0.000 0.467 294 K N 1.144 121.445 120.400 -0.165 0.000 1.991 294 K HA -0.129 4.191 4.320 0.001 0.000 0.212 294 K C 2.222 178.400 176.600 -0.704 0.000 1.049 294 K CA 1.170 57.267 56.287 -0.317 0.000 0.932 294 K CB -0.249 32.149 32.500 -0.169 0.000 0.717 294 K HN 0.154 nan 8.250 nan 0.000 0.441 295 L N 0.671 121.588 121.223 -0.509 0.000 2.079 295 L HA -0.210 4.131 4.340 0.001 0.000 0.210 295 L C 2.574 179.164 176.870 -0.467 0.000 1.081 295 L CA 1.930 56.479 54.840 -0.485 0.000 0.752 295 L CB -0.848 41.071 42.059 -0.233 0.000 0.896 295 L HN 0.455 nan 8.230 nan 0.000 0.433 296 T N -4.611 109.690 114.554 -0.421 0.000 3.055 296 T HA -0.031 4.320 4.350 0.001 0.000 0.265 296 T C 1.220 175.810 174.700 -0.183 0.000 1.111 296 T CA 0.503 62.434 62.100 -0.282 0.000 1.118 296 T CB -0.146 68.569 68.868 -0.255 0.000 0.909 296 T HN 0.209 nan 8.240 nan 0.000 0.501 297 N N 0.909 119.446 118.700 -0.272 0.000 2.389 297 N HA 0.201 4.942 4.740 0.001 0.000 0.260 297 N C -1.370 174.077 175.510 -0.106 0.000 1.191 297 N CA -0.225 52.734 53.050 -0.152 0.000 0.885 297 N CB 0.279 38.700 38.487 -0.110 0.000 1.162 297 N HN 0.392 nan 8.380 nan 0.000 0.512 298 Y N 1.040 121.332 120.300 -0.014 0.000 2.361 298 Y HA 0.268 4.818 4.550 0.001 0.000 0.332 298 Y C 0.953 176.933 175.900 0.134 0.000 1.101 298 Y CA -1.823 56.262 58.100 -0.025 0.000 1.137 298 Y CB 1.119 39.441 38.460 -0.229 0.000 1.207 298 Y HN -0.075 nan 8.280 nan 0.000 0.463 299 S N 0.505 116.390 115.700 0.308 0.000 2.429 299 S HA 0.362 4.832 4.470 0.001 0.000 0.302 299 S C 0.214 175.014 174.600 0.332 0.000 1.115 299 S CA -0.798 57.559 58.200 0.261 0.000 1.095 299 S CB 1.156 64.442 63.200 0.144 0.000 0.987 299 S HN 0.413 nan 8.310 nan 0.000 0.474 300 V N 3.432 123.520 119.914 0.290 0.000 3.510 300 V HA -0.049 4.071 4.120 0.001 0.000 0.270 300 V C 1.948 178.079 176.094 0.062 0.000 1.201 300 V CA 1.365 63.718 62.300 0.088 0.000 1.166 300 V CB -1.353 29.995 31.823 -0.792 0.000 0.825 300 V HN 0.987 nan 8.190 nan 0.000 0.484 301 T N -1.117 113.489 114.554 0.086 0.000 2.894 301 T HA -0.042 4.308 4.350 0.001 0.000 0.258 301 T C 0.918 175.676 174.700 0.098 0.000 1.043 301 T CA 0.524 62.669 62.100 0.076 0.000 1.141 301 T CB -0.159 68.742 68.868 0.054 0.000 0.873 301 T HN 0.457 nan 8.240 nan 0.000 0.449 302 D N 1.243 121.701 120.400 0.096 0.000 2.493 302 D HA 0.006 4.647 4.640 0.001 0.000 0.240 302 D C 1.280 177.637 176.300 0.096 0.000 1.142 302 D CA 0.073 54.122 54.000 0.081 0.000 0.872 302 D CB 0.587 41.424 40.800 0.061 0.000 1.173 302 D HN 0.164 nan 8.370 nan 0.000 0.467 303 L N 3.597 124.877 121.223 0.096 0.000 2.079 303 L HA -0.198 4.143 4.340 0.001 0.000 0.210 303 L C 1.975 178.900 176.870 0.091 0.000 1.081 303 L CA 1.071 55.984 54.840 0.123 0.000 0.752 303 L CB -0.405 41.717 42.059 0.104 0.000 0.896 303 L HN 0.490 nan 8.230 nan 0.000 0.433 304 N N -0.794 117.933 118.700 0.044 0.000 2.188 304 N HA -0.130 4.610 4.740 0.001 0.000 0.184 304 N C 1.852 177.344 175.510 -0.031 0.000 1.018 304 N CA 0.683 53.737 53.050 0.007 0.000 0.858 304 N CB 0.100 38.578 38.487 -0.014 0.000 0.989 304 N HN 0.028 nan 8.380 nan 0.000 0.426 305 V N 1.217 121.111 119.914 -0.033 0.000 2.358 305 V HA -0.235 3.885 4.120 0.001 0.000 0.246 305 V C 2.394 178.458 176.094 -0.049 0.000 1.047 305 V CA 1.576 63.813 62.300 -0.105 0.000 1.035 305 V CB -0.504 31.294 31.823 -0.040 0.000 0.658 305 V HN 0.391 nan 8.190 nan 0.000 0.452 306 Q N -0.008 119.826 119.800 0.056 0.000 2.124 306 Q HA -0.238 4.102 4.340 0.001 0.000 0.202 306 Q C 2.460 178.443 176.000 -0.028 0.000 0.977 306 Q CA 1.715 57.557 55.803 0.065 0.000 0.850 306 Q CB -0.096 28.741 28.738 0.164 0.000 0.901 306 Q HN 0.523 nan 8.270 nan 0.000 0.429 307 R N 0.163 120.680 120.500 0.028 0.000 2.075 307 R HA -0.103 4.238 4.340 0.001 0.000 0.232 307 R C 2.194 178.504 176.300 0.017 0.000 1.126 307 R CA 1.595 57.723 56.100 0.047 0.000 0.963 307 R CB 0.092 30.444 30.300 0.085 0.000 0.858 307 R HN 0.161 nan 8.270 nan 0.000 0.435 308 K N -0.233 120.139 120.400 -0.047 0.000 2.057 308 K HA -0.105 4.215 4.320 0.001 0.000 0.207 308 K C 2.059 178.625 176.600 -0.056 0.000 1.049 308 K CA 1.394 57.629 56.287 -0.086 0.000 0.931 308 K CB -0.138 32.226 32.500 -0.225 0.000 0.714 308 K HN 0.176 nan 8.250 nan 0.000 0.440 309 A N 1.527 124.285 122.820 -0.104 0.000 1.908 309 A HA -0.173 4.148 4.320 0.001 0.000 0.218 309 A C 2.040 179.771 177.584 0.245 0.000 1.181 309 A CA 1.333 53.386 52.037 0.027 0.000 0.627 309 A CB -0.454 18.567 19.000 0.035 0.000 0.818 309 A HN 0.117 nan 8.150 nan 0.000 0.445 310 I N -0.726 119.896 120.570 0.088 0.000 2.315 310 I HA -0.185 3.986 4.170 0.001 0.000 0.248 310 I C 2.269 178.464 176.117 0.129 0.000 1.117 310 I CA 2.003 63.343 61.300 0.068 0.000 1.404 310 I CB -1.649 36.212 38.000 -0.232 0.000 1.071 310 I HN 0.620 nan 8.210 nan 0.000 0.419 311 H N 1.536 120.639 119.070 0.055 0.000 2.353 311 H HA -0.139 4.417 4.556 0.001 0.000 0.300 311 H C 1.913 177.292 175.328 0.085 0.000 1.090 311 H CA 1.894 57.979 56.048 0.063 0.000 1.327 311 H CB 0.172 29.954 29.762 0.033 0.000 1.383 311 H HN 0.364 nan 8.280 nan 0.000 0.508 312 E N -0.100 120.225 120.200 0.209 0.000 2.482 312 E HA -0.066 4.285 4.350 0.001 0.000 0.196 312 E C 1.902 178.613 176.600 0.186 0.000 1.047 312 E CA 0.253 56.774 56.400 0.202 0.000 0.869 312 E CB 0.107 29.961 29.700 0.257 0.000 0.836 312 E HN 0.349 nan 8.360 nan 0.000 0.520 313 L N 1.398 122.728 121.223 0.178 0.000 1.997 313 L HA -0.250 4.090 4.340 0.001 0.000 0.216 313 L C 1.976 178.850 176.870 0.007 0.000 1.074 313 L CA 1.769 56.632 54.840 0.037 0.000 0.763 313 L CB -0.364 41.702 42.059 0.011 0.000 0.890 313 L HN 0.133 nan 8.230 nan 0.000 0.434 314 I N -1.060 119.550 120.570 0.066 0.000 2.208 314 I HA -0.357 3.814 4.170 0.001 0.000 0.245 314 I C 2.517 178.703 176.117 0.115 0.000 1.097 314 I CA 1.564 62.955 61.300 0.152 0.000 1.363 314 I CB -0.323 37.729 38.000 0.087 0.000 1.051 314 I HN 0.440 nan 8.210 nan 0.000 0.413 315 Q N -0.224 119.615 119.800 0.065 0.000 2.172 315 Q HA -0.123 4.218 4.340 0.001 0.000 0.200 315 Q C 2.408 178.438 176.000 0.049 0.000 0.964 315 Q CA 1.131 56.971 55.803 0.062 0.000 0.855 315 Q CB -0.030 28.746 28.738 0.063 0.000 0.918 315 Q HN 0.368 nan 8.270 nan 0.000 0.444 316 V N 0.942 120.882 119.914 0.043 0.000 2.307 316 V HA -0.263 3.858 4.120 0.001 0.000 0.245 316 V C 2.213 178.251 176.094 -0.093 0.000 1.045 316 V CA 1.494 63.793 62.300 -0.001 0.000 1.024 316 V CB -0.395 31.440 31.823 0.021 0.000 0.651 316 V HN 0.453 nan 8.190 nan 0.000 0.449 317 M N -0.186 119.324 119.600 -0.150 0.000 2.213 317 M HA -0.138 4.343 4.480 0.001 0.000 0.263 317 M C 2.273 178.495 176.300 -0.130 0.000 1.062 317 M CA 2.033 57.175 55.300 -0.262 0.000 1.105 317 M CB -1.005 31.255 32.600 -0.567 0.000 1.385 317 M HN 0.419 nan 8.290 nan 0.000 0.417 318 A N -0.114 122.709 122.820 0.005 0.000 2.168 318 A HA -0.084 4.237 4.320 0.001 0.000 0.215 318 A C 1.612 179.209 177.584 0.021 0.000 1.152 318 A CA 1.076 53.148 52.037 0.057 0.000 0.716 318 A CB -0.344 18.709 19.000 0.089 0.000 0.794 318 A HN 0.560 nan 8.150 nan 0.000 0.465 319 E N -1.188 119.010 120.200 -0.004 0.000 2.660 319 E HA 0.149 4.500 4.350 0.001 0.000 0.216 319 E C 0.409 177.004 176.600 -0.009 0.000 0.986 319 E CA -0.289 56.113 56.400 0.005 0.000 1.037 319 E CB 0.378 30.090 29.700 0.020 0.000 1.041 319 E HN 0.350 nan 8.360 nan 0.000 0.480 320 L N 0.641 121.840 121.223 -0.041 0.000 2.270 320 L HA 0.094 4.435 4.340 0.001 0.000 0.210 320 L C 0.939 177.824 176.870 0.025 0.000 1.104 320 L CA 1.135 55.954 54.840 -0.035 0.000 0.804 320 L CB 0.036 42.023 42.059 -0.118 0.000 0.937 320 L HN -0.138 nan 8.230 nan 0.000 0.450 321 S N -0.156 115.544 115.700 -0.000 0.000 2.600 321 S HA 0.229 4.699 4.470 0.001 0.000 0.265 321 S C -2.161 172.439 174.600 -0.001 0.000 1.325 321 S CA -0.862 57.337 58.200 -0.003 0.000 1.002 321 S CB 0.333 63.532 63.200 -0.003 0.000 0.921 321 S HN 0.060 nan 8.310 nan 0.000 0.554 322 P HA 0.203 nan 4.420 nan 0.000 0.266 322 P C -0.903 176.396 177.300 -0.000 0.000 1.195 322 P CA -0.130 62.960 63.100 -0.017 0.000 0.768 322 P CB 0.229 31.911 31.700 -0.030 0.000 0.838 323 A N 2.227 125.051 122.820 0.007 0.000 2.332 323 A HA 0.665 4.985 4.320 0.001 0.000 0.258 323 A C 0.167 177.757 177.584 0.010 0.000 1.087 323 A CA 0.574 52.619 52.037 0.014 0.000 0.802 323 A CB -0.039 18.976 19.000 0.024 0.000 1.042 323 A HN 0.671 nan 8.150 nan 0.000 0.489 324 A N 0.000 122.827 122.820 0.012 0.000 2.254 324 A HA 0.000 4.320 4.320 0.001 0.000 0.244 324 A CA 0.000 52.043 52.037 0.010 0.000 0.836 324 A CB 0.000 19.005 19.000 0.008 0.000 0.831 324 A HN 0.000 nan 8.150 nan 0.000 0.486