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 1t5r_1_B DATA FIRST_RESID 3 DATA SEQUENCE NIENIGDGAE VVKRTEDTSS DKWGVTQNIQ FDFVKDKKYN KDALILKMQG DATA SEQUENCE FINSKTTYYN YKNTDHIKAM RWPFQYNIGL KTNDPNVDLI NYLPKNKIDS DATA SEQUENCE VNVSQTLGYN IGGNFNSGXX XXXXGSFNYS KTISYNQQNY ISEVEHQNSK DATA SEQUENCE SVQWGIKANS FXXXXGKMSG HDPNLFVGYK PYSQNPRDYF VPDNELPPLV DATA SEQUENCE HSGFNPSFIA TVSHEKGSGD TSEFEITYGR NMDVTHATRR TTHXGNSYLE DATA SEQUENCE GSRIHNAFVN RNYTVKYEVN WKTHEIKVKG HN 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.510 175.510 -0.001 0.000 1.280 3 N CA 0.000 53.059 53.050 0.015 0.000 0.885 3 N CB 0.000 38.504 38.487 0.029 0.000 1.341 4 I N -0.232 120.331 120.570 -0.012 0.000 2.465 4 I HA 0.917 5.086 4.170 -0.002 0.000 0.291 4 I C 0.110 176.217 176.117 -0.016 0.000 1.014 4 I CA -0.980 60.299 61.300 -0.035 0.000 1.093 4 I CB 1.173 39.141 38.000 -0.052 0.000 1.267 4 I HN 0.941 nan 8.210 nan 0.000 0.431 5 E N 4.073 124.256 120.200 -0.028 0.000 2.187 5 E HA 0.334 4.683 4.350 -0.002 0.000 0.268 5 E C -0.937 175.659 176.600 -0.008 0.000 0.896 5 E CA -0.770 55.631 56.400 0.001 0.000 0.766 5 E CB 1.211 30.936 29.700 0.041 0.000 1.142 5 E HN 0.816 nan 8.360 nan 0.000 0.408 6 N N 4.846 123.559 118.700 0.021 0.000 2.411 6 N HA 0.085 4.824 4.740 -0.002 0.000 0.259 6 N C 0.414 175.957 175.510 0.054 0.000 1.103 6 N CA 0.004 53.070 53.050 0.028 0.000 0.954 6 N CB 0.556 39.062 38.487 0.030 0.000 1.085 6 N HN 0.603 nan 8.380 nan 0.000 0.485 7 I N 0.592 121.197 120.570 0.059 0.000 3.914 7 I HA 0.445 4.614 4.170 -0.002 0.000 0.333 7 I C 0.747 176.922 176.117 0.097 0.000 1.449 7 I CA -0.598 60.766 61.300 0.106 0.000 1.135 7 I CB -0.182 37.902 38.000 0.139 0.000 1.073 7 I HN 0.488 nan 8.210 nan 0.000 0.401 8 G N 1.183 110.024 108.800 0.068 0.000 2.716 8 G HA2 0.156 4.115 3.960 -0.002 0.000 0.686 8 G HA3 0.156 4.115 3.960 -0.002 0.000 0.686 8 G C 0.080 175.013 174.900 0.054 0.000 1.337 8 G CA 0.098 45.231 45.100 0.055 0.000 0.829 8 G HN 1.350 nan 8.290 nan 0.000 0.599 9 D N -1.123 119.301 120.400 0.041 0.000 2.716 9 D HA 0.401 5.040 4.640 -0.002 0.000 0.239 9 D C 2.419 178.749 176.300 0.049 0.000 1.125 9 D CA 1.593 55.616 54.000 0.039 0.000 0.681 9 D CB -1.508 39.313 40.800 0.034 0.000 1.070 9 D HN 2.946 nan 8.370 nan 0.000 0.432 10 G N -2.475 106.352 108.800 0.045 0.000 2.305 10 G HA2 0.337 4.296 3.960 -0.002 0.000 0.287 10 G HA3 0.337 4.296 3.960 -0.002 0.000 0.287 10 G C 0.456 175.393 174.900 0.062 0.000 1.036 10 G CA 1.382 46.511 45.100 0.048 0.000 0.887 10 G HN 2.467 nan 8.290 nan 0.000 0.505 11 A N -0.514 122.346 122.820 0.066 0.000 2.435 11 A HA 0.958 5.277 4.320 -0.002 0.000 0.304 11 A C -0.161 177.453 177.584 0.049 0.000 1.064 11 A CA 0.152 52.238 52.037 0.081 0.000 0.727 11 A CB 1.534 20.612 19.000 0.129 0.000 1.284 11 A HN 1.215 nan 8.150 nan 0.000 0.415 12 E N -0.283 119.929 120.200 0.020 0.000 2.454 12 E HA 0.721 5.070 4.350 -0.002 0.000 0.279 12 E C -1.752 174.789 176.600 -0.100 0.000 1.029 12 E CA -0.995 55.385 56.400 -0.034 0.000 0.831 12 E CB 1.902 31.584 29.700 -0.030 0.000 1.405 12 E HN 0.384 nan 8.360 nan 0.000 0.463 13 V N 1.206 121.020 119.914 -0.167 0.000 2.525 13 V HA 0.306 4.425 4.120 -0.002 0.000 0.299 13 V C -0.726 175.282 176.094 -0.143 0.000 1.034 13 V CA -0.843 61.318 62.300 -0.231 0.000 0.863 13 V CB 1.731 33.200 31.823 -0.590 0.000 0.999 13 V HN 0.565 nan 8.190 nan 0.000 0.423 14 V N 5.550 125.407 119.914 -0.096 0.000 2.407 14 V HA 0.427 4.546 4.120 -0.002 0.000 0.278 14 V C 0.108 176.262 176.094 0.101 0.000 1.037 14 V CA -0.726 61.506 62.300 -0.114 0.000 0.900 14 V CB 1.377 32.907 31.823 -0.487 0.000 0.983 14 V HN 0.818 nan 8.190 nan 0.000 0.459 15 K N 5.522 125.969 120.400 0.077 0.000 2.182 15 K HA 0.752 5.071 4.320 -0.002 0.000 0.262 15 K C -0.620 176.082 176.600 0.170 0.000 0.957 15 K CA -0.882 55.492 56.287 0.145 0.000 0.842 15 K CB 1.699 34.259 32.500 0.099 0.000 1.099 15 K HN 0.438 nan 8.250 nan 0.000 0.438 16 R N 0.910 121.560 120.500 0.250 0.000 2.740 16 R HA 0.486 4.825 4.340 -0.002 0.000 0.273 16 R C -0.867 175.612 176.300 0.299 0.000 0.998 16 R CA -0.756 55.491 56.100 0.245 0.000 0.900 16 R CB 2.148 32.615 30.300 0.278 0.000 1.223 16 R HN 0.935 nan 8.270 nan 0.000 0.466 17 T N -1.709 112.992 114.554 0.245 0.000 2.916 17 T HA 0.626 4.976 4.350 -0.002 0.000 0.305 17 T C -0.777 174.065 174.700 0.238 0.000 1.119 17 T CA -0.881 61.364 62.100 0.241 0.000 1.008 17 T CB 2.653 71.594 68.868 0.122 0.000 1.129 17 T HN 0.227 nan 8.240 nan 0.000 0.480 18 E N 1.570 121.934 120.200 0.274 0.000 2.272 18 E HA 0.433 4.782 4.350 -0.002 0.000 0.269 18 E C -1.461 175.262 176.600 0.204 0.000 0.877 18 E CA -0.617 55.947 56.400 0.273 0.000 0.755 18 E CB 2.214 32.193 29.700 0.466 0.000 1.192 18 E HN 0.756 nan 8.360 nan 0.000 0.422 19 D N 2.221 122.721 120.400 0.167 0.000 2.505 19 D HA 0.330 4.969 4.640 -0.002 0.000 0.250 19 D C -0.774 175.604 176.300 0.129 0.000 1.164 19 D CA -0.315 53.762 54.000 0.127 0.000 0.870 19 D CB 1.918 42.771 40.800 0.089 0.000 1.160 19 D HN 0.136 nan 8.370 nan 0.000 0.549 20 T N 0.869 115.509 114.554 0.144 0.000 2.876 20 T HA 0.559 4.909 4.350 -0.002 0.000 0.289 20 T C -0.197 174.601 174.700 0.164 0.000 1.014 20 T CA -0.571 61.612 62.100 0.138 0.000 0.986 20 T CB 1.994 70.943 68.868 0.134 0.000 1.021 20 T HN 0.087 nan 8.240 nan 0.000 0.458 21 S N 1.254 117.007 115.700 0.088 0.000 2.570 21 S HA 0.781 5.250 4.470 -0.002 0.000 0.286 21 S C -0.820 173.656 174.600 -0.206 0.000 1.099 21 S CA -0.832 57.370 58.200 0.004 0.000 0.913 21 S CB 1.953 65.159 63.200 0.012 0.000 1.085 21 S HN 0.678 nan 8.310 nan 0.000 0.480 22 S N 0.833 116.291 115.700 -0.403 0.000 2.707 22 S HA 0.300 4.769 4.470 -0.002 0.000 0.303 22 S C -0.033 174.422 174.600 -0.241 0.000 1.132 22 S CA -0.675 57.228 58.200 -0.495 0.000 1.046 22 S CB 0.677 63.210 63.200 -1.111 0.000 1.004 22 S HN 0.629 nan 8.310 nan 0.000 0.483 23 D N 3.755 124.058 120.400 -0.161 0.000 2.117 23 D HA -0.100 4.539 4.640 -0.002 0.000 0.198 23 D C 1.739 177.944 176.300 -0.158 0.000 0.982 23 D CA 0.929 54.862 54.000 -0.112 0.000 0.828 23 D CB 0.055 40.804 40.800 -0.085 0.000 0.967 23 D HN 0.697 nan 8.370 nan 0.000 0.464 24 K N 0.095 120.349 120.400 -0.244 0.000 2.034 24 K HA -0.193 4.126 4.320 -0.002 0.000 0.214 24 K C 1.890 178.191 176.600 -0.499 0.000 1.051 24 K CA 1.562 57.590 56.287 -0.431 0.000 0.931 24 K CB -0.201 31.936 32.500 -0.605 0.000 0.715 24 K HN 0.179 nan 8.250 nan 0.000 0.446 25 W N -0.242 120.976 121.300 -0.136 0.000 2.863 25 W HA 0.247 4.906 4.660 -0.002 0.000 0.258 25 W C 0.876 177.358 176.519 -0.061 0.000 1.298 25 W CA 0.243 57.536 57.345 -0.087 0.000 1.451 25 W CB 0.223 29.638 29.460 -0.075 0.000 1.107 25 W HN 0.390 nan 8.180 nan 0.000 0.641 26 G N 1.362 110.207 108.800 0.076 0.000 2.298 26 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.287 26 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.287 26 G C -0.667 174.316 174.900 0.137 0.000 1.075 26 G CA 0.085 45.239 45.100 0.090 0.000 0.960 26 G HN 0.096 nan 8.290 nan 0.000 0.502 27 V N -0.398 119.574 119.914 0.096 0.000 2.760 27 V HA 0.788 4.907 4.120 -0.002 0.000 0.309 27 V C 0.126 176.309 176.094 0.149 0.000 1.077 27 V CA -0.516 61.887 62.300 0.173 0.000 0.910 27 V CB 2.420 34.415 31.823 0.287 0.000 1.008 27 V HN 0.364 nan 8.190 nan 0.000 0.424 28 T N 3.994 118.696 114.554 0.246 0.000 2.809 28 T HA 0.403 4.752 4.350 -0.002 0.000 0.284 28 T C -0.590 174.231 174.700 0.201 0.000 0.992 28 T CA -0.407 61.817 62.100 0.207 0.000 0.957 28 T CB 1.192 70.177 68.868 0.195 0.000 0.942 28 T HN 0.650 nan 8.240 nan 0.000 0.439 29 Q N 3.079 122.934 119.800 0.092 0.000 2.398 29 Q HA 0.303 4.642 4.340 -0.002 0.000 0.251 29 Q C -0.465 175.544 176.000 0.014 0.000 0.999 29 Q CA -0.298 55.426 55.803 -0.133 0.000 0.874 29 Q CB 0.851 29.382 28.738 -0.345 0.000 1.215 29 Q HN 0.598 nan 8.270 nan 0.000 0.470 30 N N 3.738 122.468 118.700 0.051 0.000 2.609 30 N HA 0.270 5.009 4.740 -0.002 0.000 0.234 30 N C -0.923 174.569 175.510 -0.030 0.000 1.001 30 N CA -0.325 52.748 53.050 0.038 0.000 0.926 30 N CB 0.895 39.413 38.487 0.052 0.000 1.130 30 N HN 0.304 nan 8.380 nan 0.000 0.510 31 I N 1.764 122.273 120.570 -0.102 0.000 2.359 31 I HA 0.248 4.417 4.170 -0.002 0.000 0.294 31 I C 0.265 176.163 176.117 -0.364 0.000 0.987 31 I CA -0.516 60.583 61.300 -0.336 0.000 1.225 31 I CB 1.357 38.959 38.000 -0.663 0.000 1.366 31 I HN 0.375 nan 8.210 nan 0.000 0.466 32 Q N 4.917 124.454 119.800 -0.437 0.000 2.293 32 Q HA 0.517 4.856 4.340 -0.002 0.000 0.261 32 Q C -1.543 174.143 176.000 -0.523 0.000 0.960 32 Q CA -0.414 55.217 55.803 -0.287 0.000 0.882 32 Q CB 2.121 30.778 28.738 -0.134 0.000 1.275 32 Q HN 0.384 nan 8.270 nan 0.000 0.445 33 F N 1.869 121.734 119.950 -0.142 0.000 2.347 33 F HA 0.289 4.815 4.527 -0.002 0.000 0.366 33 F C -0.382 175.289 175.800 -0.216 0.000 1.107 33 F CA -0.882 56.955 58.000 -0.273 0.000 1.058 33 F CB 1.254 40.099 39.000 -0.258 0.000 1.236 33 F HN 0.312 nan 8.300 nan 0.000 0.456 34 D N 3.966 124.285 120.400 -0.136 0.000 2.414 34 D HA 0.277 4.916 4.640 -0.002 0.000 0.232 34 D C -0.685 175.549 176.300 -0.110 0.000 1.070 34 D CA -0.232 53.751 54.000 -0.029 0.000 0.839 34 D CB 0.871 41.704 40.800 0.055 0.000 1.079 34 D HN 0.079 nan 8.370 nan 0.000 0.521 35 F N 1.043 121.018 119.950 0.041 0.000 2.420 35 F HA 0.277 4.803 4.527 -0.002 0.000 0.352 35 F C 0.695 176.504 175.800 0.015 0.000 1.108 35 F CA -0.859 57.208 58.000 0.112 0.000 1.162 35 F CB 1.010 40.138 39.000 0.213 0.000 1.118 35 F HN -0.023 nan 8.300 nan 0.000 0.510 36 V N 3.503 123.540 119.914 0.206 0.000 2.318 36 V HA 0.476 4.595 4.120 -0.002 0.000 0.271 36 V C 0.164 176.344 176.094 0.144 0.000 1.030 36 V CA -0.918 61.397 62.300 0.026 0.000 0.844 36 V CB 0.478 32.196 31.823 -0.176 0.000 1.015 36 V HN 0.716 nan 8.190 nan 0.000 0.460 37 K N 2.306 122.771 120.400 0.107 0.000 2.292 37 K HA 0.559 4.878 4.320 -0.002 0.000 0.270 37 K C -0.676 176.007 176.600 0.138 0.000 1.062 37 K CA -0.613 55.764 56.287 0.150 0.000 0.916 37 K CB 0.979 33.549 32.500 0.116 0.000 1.166 37 K HN 0.703 nan 8.250 nan 0.000 0.458 38 D N 2.349 122.869 120.400 0.199 0.000 2.505 38 D HA 0.354 4.993 4.640 -0.002 0.000 0.250 38 D C 1.093 177.510 176.300 0.196 0.000 1.164 38 D CA -0.102 54.031 54.000 0.221 0.000 0.870 38 D CB 1.585 42.590 40.800 0.342 0.000 1.160 38 D HN 0.413 nan 8.370 nan 0.000 0.549 39 K N 2.808 123.290 120.400 0.137 0.000 2.519 39 K HA -0.090 4.229 4.320 -0.002 0.000 0.196 39 K C 1.311 177.979 176.600 0.114 0.000 1.041 39 K CA 1.140 57.491 56.287 0.106 0.000 0.954 39 K CB -0.422 32.124 32.500 0.078 0.000 0.774 39 K HN 0.451 nan 8.250 nan 0.000 0.480 40 K N -1.133 119.357 120.400 0.149 0.000 2.358 40 K HA 0.126 4.445 4.320 -0.002 0.000 0.200 40 K C -0.724 176.013 176.600 0.229 0.000 1.030 40 K CA -0.378 55.996 56.287 0.144 0.000 1.097 40 K CB 0.349 32.913 32.500 0.106 0.000 0.862 40 K HN 0.407 nan 8.250 nan 0.000 0.534 41 Y N 2.991 123.351 120.300 0.100 0.000 2.334 41 Y HA 0.126 4.675 4.550 -0.002 0.000 0.336 41 Y C 0.539 176.493 175.900 0.091 0.000 0.960 41 Y CA -2.304 55.866 58.100 0.117 0.000 1.164 41 Y CB 0.476 39.047 38.460 0.184 0.000 1.155 41 Y HN 0.078 nan 8.280 nan 0.000 0.478 42 N N 4.196 122.892 118.700 -0.007 0.000 2.627 42 N HA -0.070 4.669 4.740 -0.002 0.000 0.196 42 N C -0.720 174.581 175.510 -0.348 0.000 1.268 42 N CA 0.557 53.524 53.050 -0.138 0.000 0.904 42 N CB 0.088 38.547 38.487 -0.045 0.000 1.016 42 N HN 0.587 nan 8.380 nan 0.000 0.448 43 K N -0.441 119.514 120.400 -0.741 0.000 2.533 43 K HA 0.284 4.603 4.320 -0.002 0.000 0.272 43 K C -1.430 174.884 176.600 -0.477 0.000 0.985 43 K CA -0.840 55.060 56.287 -0.644 0.000 0.876 43 K CB 1.491 33.568 32.500 -0.705 0.000 1.452 43 K HN -0.123 nan 8.250 nan 0.000 0.439 44 D N 0.629 120.898 120.400 -0.219 0.000 2.313 44 D HA 0.515 5.154 4.640 -0.002 0.000 0.247 44 D C -0.779 175.578 176.300 0.095 0.000 1.094 44 D CA 0.010 54.014 54.000 0.006 0.000 0.925 44 D CB 1.667 42.440 40.800 -0.046 0.000 1.188 44 D HN 0.571 nan 8.370 nan 0.000 0.430 45 A N 1.027 124.060 122.820 0.354 0.000 2.515 45 A HA 0.627 4.946 4.320 -0.002 0.000 0.298 45 A C -1.744 176.097 177.584 0.427 0.000 1.059 45 A CA -0.623 51.652 52.037 0.397 0.000 0.698 45 A CB 1.546 20.863 19.000 0.528 0.000 1.289 45 A HN 0.363 nan 8.150 nan 0.000 0.404 46 L N 1.938 123.328 121.223 0.279 0.000 2.470 46 L HA 0.718 5.057 4.340 -0.002 0.000 0.268 46 L C -1.604 175.204 176.870 -0.104 0.000 0.964 46 L CA -0.182 54.672 54.840 0.024 0.000 0.839 46 L CB 1.464 43.484 42.059 -0.065 0.000 1.276 46 L HN 0.603 nan 8.230 nan 0.000 0.403 47 I N 6.010 126.503 120.570 -0.129 0.000 2.312 47 I HA 0.351 4.520 4.170 -0.002 0.000 0.290 47 I C -0.876 175.119 176.117 -0.203 0.000 1.008 47 I CA -0.613 60.621 61.300 -0.110 0.000 1.226 47 I CB 1.246 39.265 38.000 0.032 0.000 1.371 47 I HN 0.330 nan 8.210 nan 0.000 0.468 48 L N 6.995 128.075 121.223 -0.238 0.000 2.287 48 L HA 0.441 4.781 4.340 -0.002 0.000 0.287 48 L C -0.069 176.664 176.870 -0.229 0.000 1.022 48 L CA -0.415 54.207 54.840 -0.363 0.000 0.814 48 L CB 1.118 42.917 42.059 -0.433 0.000 1.217 48 L HN 0.579 nan 8.230 nan 0.000 0.420 49 K N 4.304 124.548 120.400 -0.261 0.000 2.339 49 K HA 0.556 4.876 4.320 -0.002 0.000 0.264 49 K C -0.890 175.616 176.600 -0.157 0.000 0.986 49 K CA -0.457 55.741 56.287 -0.148 0.000 0.866 49 K CB 0.991 33.424 32.500 -0.112 0.000 1.103 49 K HN 0.555 nan 8.250 nan 0.000 0.441 50 M N 4.283 123.853 119.600 -0.050 0.000 2.055 50 M HA 0.237 4.716 4.480 -0.002 0.000 0.347 50 M C -0.399 175.954 176.300 0.089 0.000 1.123 50 M CA -0.239 55.091 55.300 0.050 0.000 1.035 50 M CB 1.583 34.278 32.600 0.158 0.000 1.484 50 M HN 0.521 nan 8.290 nan 0.000 0.428 51 Q N 1.064 120.920 119.800 0.093 0.000 3.017 51 Q HA 0.928 5.267 4.340 -0.002 0.000 0.299 51 Q C 0.170 176.278 176.000 0.180 0.000 1.046 51 Q CA -0.869 54.967 55.803 0.055 0.000 0.821 51 Q CB 2.577 31.310 28.738 -0.007 0.000 1.481 51 Q HN 0.867 nan 8.270 nan 0.000 0.494 52 G N 0.090 108.960 108.800 0.117 0.000 2.255 52 G HA2 0.046 4.005 3.960 -0.002 0.000 0.216 52 G HA3 0.046 4.005 3.960 -0.002 0.000 0.216 52 G C -2.104 172.932 174.900 0.228 0.000 1.307 52 G CA -0.524 44.700 45.100 0.206 0.000 1.162 52 G HN 0.450 nan 8.290 nan 0.000 0.494 53 F N 0.014 120.014 119.950 0.084 0.000 2.650 53 F HA 0.779 5.305 4.527 -0.002 0.000 0.310 53 F C -1.184 174.675 175.800 0.099 0.000 1.112 53 F CA -1.074 56.930 58.000 0.006 0.000 0.986 53 F CB 1.586 40.587 39.000 0.002 0.000 1.285 53 F HN 0.506 nan 8.300 nan 0.000 0.440 54 I N 5.389 125.509 120.570 -0.751 0.000 2.439 54 I HA 0.268 4.437 4.170 -0.002 0.000 0.283 54 I C -0.581 175.123 176.117 -0.689 0.000 1.023 54 I CA -0.820 60.253 61.300 -0.379 0.000 1.100 54 I CB 1.413 39.385 38.000 -0.047 0.000 1.238 54 I HN 0.460 nan 8.210 nan 0.000 0.445 55 N N 3.481 121.999 118.700 -0.304 0.000 2.492 55 N HA -0.008 4.731 4.740 -0.002 0.000 0.260 55 N C 1.290 176.839 175.510 0.065 0.000 1.215 55 N CA 0.176 53.188 53.050 -0.062 0.000 0.923 55 N CB 1.452 40.044 38.487 0.176 0.000 1.092 55 N HN 0.703 nan 8.380 nan 0.000 0.448 56 S N 1.863 117.638 115.700 0.125 0.000 2.402 56 S HA -0.115 4.354 4.470 -0.002 0.000 0.229 56 S C 0.657 175.311 174.600 0.090 0.000 1.021 56 S CA 0.768 59.073 58.200 0.175 0.000 0.974 56 S CB -0.021 63.286 63.200 0.179 0.000 0.800 56 S HN 0.617 nan 8.310 nan 0.000 0.484 57 K N 1.014 121.464 120.400 0.083 0.000 3.130 57 K HA -0.117 4.202 4.320 -0.002 0.000 0.282 57 K C -0.527 176.068 176.600 -0.008 0.000 1.145 57 K CA 1.061 57.368 56.287 0.033 0.000 0.831 57 K CB -2.817 29.687 32.500 0.008 0.000 1.226 57 K HN 0.608 nan 8.250 nan 0.000 0.478 58 T N 2.129 116.693 114.554 0.016 0.000 2.867 58 T HA 0.165 4.514 4.350 -0.002 0.000 0.297 58 T C 0.795 175.413 174.700 -0.137 0.000 0.989 58 T CA 0.720 62.782 62.100 -0.063 0.000 1.159 58 T CB 0.776 69.629 68.868 -0.025 0.000 0.928 58 T HN 0.393 nan 8.240 nan 0.000 0.538 59 T N 1.048 115.441 114.554 -0.269 0.000 2.906 59 T HA 0.704 5.053 4.350 -0.002 0.000 0.295 59 T C -1.465 172.986 174.700 -0.416 0.000 1.075 59 T CA -0.919 61.076 62.100 -0.175 0.000 1.005 59 T CB 1.181 70.049 68.868 0.000 0.000 1.136 59 T HN 0.403 nan 8.240 nan 0.000 0.498 60 Y N 0.727 121.083 120.300 0.092 0.000 2.462 60 Y HA 0.710 5.259 4.550 -0.002 0.000 0.346 60 Y C -0.495 175.501 175.900 0.160 0.000 0.976 60 Y CA -1.053 57.058 58.100 0.018 0.000 1.044 60 Y CB 1.829 40.301 38.460 0.020 0.000 1.230 60 Y HN 0.965 nan 8.280 nan 0.000 0.455 61 Y N -1.088 119.320 120.300 0.180 0.000 2.656 61 Y HA 0.559 5.108 4.550 -0.001 0.000 0.334 61 Y C -1.419 174.559 175.900 0.129 0.000 1.179 61 Y CA -1.670 56.502 58.100 0.119 0.000 1.050 61 Y CB 0.897 39.394 38.460 0.062 0.000 1.308 61 Y HN 0.417 nan 8.280 nan 0.000 0.456 62 N N 0.657 119.503 118.700 0.242 0.000 2.513 62 N HA 0.136 4.876 4.740 -0.002 0.000 0.274 62 N C -1.316 174.347 175.510 0.254 0.000 1.189 62 N CA -0.411 52.729 53.050 0.150 0.000 0.975 62 N CB 0.875 39.416 38.487 0.090 0.000 1.157 62 N HN 0.795 nan 8.380 nan 0.000 0.465 63 Y N 0.980 121.328 120.300 0.081 0.000 2.336 63 Y HA 0.032 4.581 4.550 -0.001 0.000 0.331 63 Y C 1.027 176.962 175.900 0.059 0.000 1.211 63 Y CA -0.220 57.933 58.100 0.087 0.000 1.346 63 Y CB 0.694 39.126 38.460 -0.047 0.000 1.271 63 Y HN 0.385 nan 8.280 nan 0.000 0.538 64 K N 4.598 124.833 120.400 -0.275 0.000 2.550 64 K HA -0.173 4.147 4.320 -0.002 0.000 0.280 64 K C 0.043 176.704 176.600 0.102 0.000 0.987 64 K CA 0.962 57.196 56.287 -0.088 0.000 1.048 64 K CB -0.278 32.103 32.500 -0.200 0.000 0.879 64 K HN 1.011 nan 8.250 nan 0.000 0.491 65 N N 1.338 120.082 118.700 0.073 0.000 2.701 65 N HA -0.264 4.475 4.740 -0.002 0.000 0.250 65 N C -0.942 174.637 175.510 0.115 0.000 1.046 65 N CA 0.920 54.021 53.050 0.086 0.000 0.733 65 N CB -0.587 37.945 38.487 0.075 0.000 0.973 65 N HN 0.619 nan 8.380 nan 0.000 0.541 66 T N -2.982 111.645 114.554 0.123 0.000 2.853 66 T HA 0.536 4.885 4.350 -0.002 0.000 0.311 66 T C -0.053 174.705 174.700 0.095 0.000 1.307 66 T CA 0.294 62.467 62.100 0.121 0.000 1.019 66 T CB 1.872 70.782 68.868 0.069 0.000 1.264 66 T HN 0.118 nan 8.240 nan 0.000 0.497 67 D N 0.072 120.554 120.400 0.137 0.000 2.449 67 D HA 0.113 4.752 4.640 -0.002 0.000 0.210 67 D C 1.179 177.554 176.300 0.125 0.000 1.094 67 D CA 0.482 54.543 54.000 0.102 0.000 0.846 67 D CB -0.122 40.749 40.800 0.118 0.000 1.003 67 D HN 0.756 nan 8.370 nan 0.000 0.504 68 H N -0.756 118.350 119.070 0.061 0.000 2.542 68 H HA 0.451 5.006 4.556 -0.002 0.000 0.283 68 H C -0.265 175.157 175.328 0.156 0.000 1.059 68 H CA -0.428 55.695 56.048 0.125 0.000 1.162 68 H CB -0.079 29.726 29.762 0.071 0.000 1.539 68 H HN 0.279 nan 8.280 nan 0.000 0.543 69 I N 1.883 122.303 120.570 -0.251 0.000 2.468 69 I HA 0.322 4.491 4.170 -0.002 0.000 0.285 69 I C -0.780 175.318 176.117 -0.033 0.000 1.039 69 I CA -0.574 60.620 61.300 -0.176 0.000 1.074 69 I CB 2.042 39.770 38.000 -0.452 0.000 1.228 69 I HN -0.039 nan 8.210 nan 0.000 0.436 70 K N 4.183 124.622 120.400 0.064 0.000 2.400 70 K HA 0.924 5.243 4.320 -0.002 0.000 0.246 70 K C -1.013 175.798 176.600 0.351 0.000 0.995 70 K CA -0.836 55.485 56.287 0.057 0.000 0.840 70 K CB 2.946 35.244 32.500 -0.336 0.000 1.293 70 K HN 0.610 nan 8.250 nan 0.000 0.445 71 A N 1.544 124.430 122.820 0.111 0.000 2.413 71 A HA 0.741 5.060 4.320 -0.002 0.000 0.307 71 A C -1.368 175.905 177.584 -0.517 0.000 1.087 71 A CA -0.736 51.219 52.037 -0.136 0.000 0.750 71 A CB 1.466 20.120 19.000 -0.577 0.000 1.296 71 A HN 0.749 nan 8.150 nan 0.000 0.423 72 M N 2.359 121.534 119.600 -0.708 0.000 2.142 72 M HA 0.459 4.938 4.480 -0.002 0.000 0.299 72 M C -0.704 175.410 176.300 -0.309 0.000 0.960 72 M CA -0.399 54.355 55.300 -0.910 0.000 0.920 72 M CB 1.126 32.791 32.600 -1.559 0.000 1.541 72 M HN 0.797 nan 8.290 nan 0.000 0.429 73 R N 6.956 127.322 120.500 -0.223 0.000 2.229 73 R HA 0.511 4.850 4.340 -0.002 0.000 0.332 73 R C -1.766 174.518 176.300 -0.028 0.000 0.989 73 R CA -0.357 55.714 56.100 -0.048 0.000 0.842 73 R CB 0.890 31.187 30.300 -0.006 0.000 1.119 73 R HN 0.797 nan 8.270 nan 0.000 0.456 74 W N 3.511 124.726 121.300 -0.143 0.000 3.029 74 W HA 0.481 5.140 4.660 -0.001 0.000 0.339 74 W C -2.993 173.515 176.519 -0.018 0.000 1.198 74 W CA -3.006 54.275 57.345 -0.106 0.000 1.148 74 W CB 0.323 29.726 29.460 -0.096 0.000 1.451 74 W HN 0.347 nan 8.180 nan 0.000 0.564 75 P HA 0.037 nan 4.420 nan 0.000 0.277 75 P C 0.378 177.649 177.300 -0.049 0.000 1.354 75 P CA 0.237 63.238 63.100 -0.164 0.000 0.891 75 P CB 0.049 31.501 31.700 -0.412 0.000 1.058 76 F N 3.647 123.324 119.950 -0.455 0.000 2.259 76 F HA 0.012 4.538 4.527 -0.002 0.000 0.298 76 F C 0.952 176.731 175.800 -0.035 0.000 1.088 76 F CA 1.045 58.841 58.000 -0.340 0.000 1.358 76 F CB 0.548 39.251 39.000 -0.494 0.000 1.040 76 F HN 0.281 nan 8.300 nan 0.000 0.505 77 Q N -0.502 119.261 119.800 -0.061 0.000 2.340 77 Q HA 0.262 4.601 4.340 -0.002 0.000 0.276 77 Q C -2.060 173.793 176.000 -0.245 0.000 1.048 77 Q CA -0.797 54.966 55.803 -0.067 0.000 0.832 77 Q CB 1.655 30.456 28.738 0.104 0.000 1.373 77 Q HN 0.178 nan 8.270 nan 0.000 0.409 78 Y N 1.520 121.766 120.300 -0.090 0.000 2.360 78 Y HA 0.445 4.994 4.550 -0.002 0.000 0.337 78 Y C -0.089 175.733 175.900 -0.130 0.000 1.039 78 Y CA -0.646 57.356 58.100 -0.164 0.000 1.109 78 Y CB 1.616 39.833 38.460 -0.406 0.000 1.201 78 Y HN 0.526 nan 8.280 nan 0.000 0.458 79 N N 4.082 122.818 118.700 0.060 0.000 2.399 79 N HA 0.473 5.212 4.740 -0.002 0.000 0.295 79 N C -1.343 174.141 175.510 -0.043 0.000 1.048 79 N CA -0.373 52.683 53.050 0.010 0.000 0.886 79 N CB 2.115 40.607 38.487 0.009 0.000 1.185 79 N HN 0.419 nan 8.380 nan 0.000 0.487 80 I N 1.029 121.545 120.570 -0.090 0.000 2.500 80 I HA 0.473 4.642 4.170 -0.002 0.000 0.286 80 I C 0.285 176.432 176.117 0.050 0.000 1.063 80 I CA -0.531 60.665 61.300 -0.174 0.000 1.062 80 I CB 1.303 38.889 38.000 -0.690 0.000 1.223 80 I HN 0.487 nan 8.210 nan 0.000 0.435 81 G N 5.514 114.372 108.800 0.096 0.000 2.659 81 G HA2 0.714 4.673 3.960 -0.002 0.000 0.296 81 G HA3 0.714 4.673 3.960 -0.002 0.000 0.296 81 G C -2.201 172.762 174.900 0.105 0.000 1.369 81 G CA -0.498 44.641 45.100 0.065 0.000 0.937 81 G HN 0.370 nan 8.290 nan 0.000 0.485 82 L N -0.037 121.220 121.223 0.057 0.000 2.408 82 L HA 0.972 5.311 4.340 -0.002 0.000 0.268 82 L C -0.165 176.761 176.870 0.093 0.000 0.986 82 L CA -0.408 54.495 54.840 0.105 0.000 0.820 82 L CB 1.578 43.703 42.059 0.112 0.000 1.303 82 L HN 1.007 nan 8.230 nan 0.000 0.411 83 K N 1.596 122.092 120.400 0.160 0.000 2.532 83 K HA 0.863 5.183 4.320 -0.002 0.000 0.265 83 K C -1.083 175.626 176.600 0.182 0.000 0.948 83 K CA -0.124 56.245 56.287 0.137 0.000 0.842 83 K CB 1.666 34.210 32.500 0.072 0.000 1.392 83 K HN 0.784 nan 8.250 nan 0.000 0.436 84 T N -0.716 113.903 114.554 0.109 0.000 2.894 84 T HA 0.423 4.772 4.350 -0.002 0.000 0.309 84 T C -0.326 174.361 174.700 -0.023 0.000 1.208 84 T CA 0.145 62.230 62.100 -0.024 0.000 1.016 84 T CB 0.956 69.715 68.868 -0.181 0.000 1.192 84 T HN 0.842 nan 8.240 nan 0.000 0.491 85 N N 1.272 119.938 118.700 -0.057 0.000 2.184 85 N HA 0.126 4.865 4.740 -0.002 0.000 0.206 85 N C -0.386 175.107 175.510 -0.028 0.000 1.151 85 N CA -0.571 52.462 53.050 -0.028 0.000 0.878 85 N CB 0.441 38.914 38.487 -0.024 0.000 1.014 85 N HN 0.350 nan 8.380 nan 0.000 0.512 86 D N 3.049 123.421 120.400 -0.048 0.000 2.342 86 D HA 0.063 4.702 4.640 -0.002 0.000 0.260 86 D C -1.141 175.162 176.300 0.005 0.000 1.278 86 D CA -2.128 51.866 54.000 -0.011 0.000 0.910 86 D CB 1.301 42.109 40.800 0.012 0.000 1.079 86 D HN 0.193 nan 8.370 nan 0.000 0.496 87 P HA -0.100 nan 4.420 nan 0.000 0.228 87 P C 0.442 177.720 177.300 -0.036 0.000 1.151 87 P CA 0.501 63.593 63.100 -0.013 0.000 0.770 87 P CB 0.487 32.178 31.700 -0.016 0.000 0.786 88 N N -0.398 118.272 118.700 -0.050 0.000 2.398 88 N HA 0.047 4.786 4.740 -0.002 0.000 0.188 88 N C 0.294 175.713 175.510 -0.152 0.000 1.122 88 N CA 0.283 53.239 53.050 -0.156 0.000 0.866 88 N CB 0.461 38.784 38.487 -0.273 0.000 0.970 88 N HN 0.106 nan 8.380 nan 0.000 0.462 89 V N 1.113 121.025 119.914 -0.003 0.000 2.483 89 V HA 0.313 4.432 4.120 -0.002 0.000 0.295 89 V C -0.459 175.680 176.094 0.074 0.000 1.035 89 V CA -0.696 61.652 62.300 0.080 0.000 0.896 89 V CB 2.152 34.116 31.823 0.236 0.000 0.986 89 V HN -0.096 nan 8.190 nan 0.000 0.447 90 D N 2.657 123.105 120.400 0.080 0.000 2.649 90 D HA 0.426 5.065 4.640 -0.002 0.000 0.249 90 D C -0.543 175.816 176.300 0.099 0.000 1.112 90 D CA -0.362 53.681 54.000 0.072 0.000 0.850 90 D CB 2.449 43.274 40.800 0.041 0.000 1.399 90 D HN 0.372 nan 8.370 nan 0.000 0.503 91 L N 3.864 125.146 121.223 0.098 0.000 2.433 91 L HA 0.202 4.541 4.340 -0.002 0.000 0.275 91 L C 1.353 178.264 176.870 0.069 0.000 1.128 91 L CA -0.072 54.829 54.840 0.102 0.000 0.875 91 L CB 0.529 42.656 42.059 0.113 0.000 1.171 91 L HN 0.464 nan 8.230 nan 0.000 0.463 92 I N 3.429 124.008 120.570 0.015 0.000 2.270 92 I HA -0.110 4.059 4.170 -0.002 0.000 0.239 92 I C 0.535 176.615 176.117 -0.061 0.000 1.080 92 I CA 0.730 62.006 61.300 -0.041 0.000 1.383 92 I CB 0.056 37.939 38.000 -0.196 0.000 1.097 92 I HN 0.765 nan 8.210 nan 0.000 0.420 93 N N -0.686 117.962 118.700 -0.086 0.000 3.243 93 N HA 0.426 5.165 4.740 -0.002 0.000 0.280 93 N C -1.301 174.207 175.510 -0.002 0.000 1.545 93 N CA -0.710 52.242 53.050 -0.163 0.000 0.854 93 N CB 1.150 39.545 38.487 -0.153 0.000 1.612 93 N HN 0.134 nan 8.380 nan 0.000 0.577 94 Y N -2.841 117.519 120.300 0.099 0.000 2.573 94 Y HA 0.704 5.253 4.550 -0.001 0.000 0.328 94 Y C -2.472 173.623 175.900 0.325 0.000 1.170 94 Y CA -1.253 56.995 58.100 0.246 0.000 1.078 94 Y CB 0.659 39.273 38.460 0.258 0.000 1.341 94 Y HN 0.503 nan 8.280 nan 0.000 0.459 95 L N 4.302 125.850 121.223 0.541 0.000 2.386 95 L HA 0.748 5.087 4.340 -0.002 0.000 0.271 95 L C -2.649 174.393 176.870 0.287 0.000 0.993 95 L CA -2.010 53.036 54.840 0.343 0.000 0.819 95 L CB 2.349 44.474 42.059 0.110 0.000 1.294 95 L HN 0.480 nan 8.230 nan 0.000 0.414 96 P HA 0.243 nan 4.420 nan 0.000 0.279 96 P C -0.134 177.524 177.300 0.597 0.000 1.239 96 P CA -0.358 62.930 63.100 0.313 0.000 0.789 96 P CB 1.332 33.140 31.700 0.181 0.000 0.933 97 K N 3.001 123.625 120.400 0.372 0.000 2.137 97 K HA 0.009 4.328 4.320 -0.002 0.000 0.202 97 K C 0.902 177.699 176.600 0.329 0.000 1.052 97 K CA 1.186 57.688 56.287 0.358 0.000 0.961 97 K CB -0.898 31.621 32.500 0.033 0.000 0.741 97 K HN 0.608 nan 8.250 nan 0.000 0.452 98 N N -0.474 118.363 118.700 0.229 0.000 2.432 98 N HA 0.258 4.997 4.740 -0.002 0.000 0.292 98 N C -0.941 174.682 175.510 0.188 0.000 1.193 98 N CA -0.771 52.388 53.050 0.181 0.000 0.878 98 N CB 1.566 40.121 38.487 0.113 0.000 1.252 98 N HN 0.300 nan 8.380 nan 0.000 0.520 99 K N 1.177 121.670 120.400 0.155 0.000 2.484 99 K HA 0.140 4.459 4.320 -0.002 0.000 0.280 99 K C -1.004 175.666 176.600 0.118 0.000 1.013 99 K CA 0.453 56.828 56.287 0.146 0.000 1.029 99 K CB 0.121 32.689 32.500 0.113 0.000 0.902 99 K HN 0.524 nan 8.250 nan 0.000 0.481 100 I N 4.187 124.831 120.570 0.122 0.000 2.571 100 I HA 0.131 4.300 4.170 -0.002 0.000 0.289 100 I C -0.751 175.408 176.117 0.070 0.000 1.115 100 I CA -0.516 60.830 61.300 0.077 0.000 1.045 100 I CB 1.609 39.642 38.000 0.056 0.000 1.238 100 I HN 0.851 nan 8.210 nan 0.000 0.424 101 D N 3.782 124.207 120.400 0.041 0.000 2.431 101 D HA 0.055 4.694 4.640 -0.002 0.000 0.213 101 D C 0.408 176.712 176.300 0.007 0.000 1.130 101 D CA -0.029 53.990 54.000 0.032 0.000 0.834 101 D CB 0.210 41.023 40.800 0.023 0.000 0.985 101 D HN 0.368 nan 8.370 nan 0.000 0.504 102 S N -0.347 115.345 115.700 -0.013 0.000 2.560 102 S HA 0.097 4.566 4.470 -0.002 0.000 0.284 102 S C 1.608 176.184 174.600 -0.039 0.000 1.327 102 S CA -0.582 57.599 58.200 -0.033 0.000 1.055 102 S CB 1.676 64.844 63.200 -0.054 0.000 0.868 102 S HN -0.048 nan 8.310 nan 0.000 0.506 103 V N 1.683 121.578 119.914 -0.031 0.000 2.317 103 V HA -0.170 3.950 4.120 -0.002 0.000 0.251 103 V C 1.479 177.544 176.094 -0.048 0.000 1.065 103 V CA 2.163 64.450 62.300 -0.021 0.000 1.049 103 V CB -0.968 30.846 31.823 -0.015 0.000 0.651 103 V HN 1.001 nan 8.190 nan 0.000 0.450 104 N N -0.251 118.393 118.700 -0.093 0.000 2.342 104 N HA 0.279 5.018 4.740 -0.002 0.000 0.293 104 N C -1.370 173.983 175.510 -0.262 0.000 1.026 104 N CA -0.267 52.684 53.050 -0.166 0.000 0.857 104 N CB 2.308 40.720 38.487 -0.124 0.000 1.256 104 N HN 0.034 nan 8.380 nan 0.000 0.484 105 V N 2.450 122.068 119.914 -0.494 0.000 2.334 105 V HA 0.358 4.477 4.120 -0.002 0.000 0.281 105 V C -0.283 175.516 176.094 -0.492 0.000 1.016 105 V CA -0.464 61.488 62.300 -0.581 0.000 0.832 105 V CB 0.915 32.098 31.823 -1.067 0.000 0.999 105 V HN 0.630 nan 8.190 nan 0.000 0.439 106 S N 5.333 120.862 115.700 -0.286 0.000 2.756 106 S HA 0.608 5.077 4.470 -0.002 0.000 0.303 106 S C -0.625 173.889 174.600 -0.144 0.000 1.135 106 S CA -0.686 57.390 58.200 -0.206 0.000 1.066 106 S CB 1.330 64.440 63.200 -0.149 0.000 1.008 106 S HN 0.793 nan 8.310 nan 0.000 0.482 107 Q N 0.915 120.635 119.800 -0.133 0.000 2.528 107 Q HA 0.672 5.011 4.340 -0.002 0.000 0.289 107 Q C -1.044 174.916 176.000 -0.068 0.000 1.091 107 Q CA -1.027 54.727 55.803 -0.082 0.000 0.797 107 Q CB 2.226 30.923 28.738 -0.069 0.000 1.466 107 Q HN 0.455 nan 8.270 nan 0.000 0.436 108 T N 1.188 115.717 114.554 -0.043 0.000 2.886 108 T HA 0.488 4.837 4.350 -0.002 0.000 0.292 108 T C -1.565 173.088 174.700 -0.077 0.000 1.012 108 T CA -0.566 61.503 62.100 -0.051 0.000 0.982 108 T CB 1.205 70.067 68.868 -0.010 0.000 1.018 108 T HN 0.355 nan 8.240 nan 0.000 0.451 109 L N 2.972 124.130 121.223 -0.110 0.000 2.296 109 L HA 0.828 5.167 4.340 -0.002 0.000 0.286 109 L C 0.139 176.834 176.870 -0.292 0.000 1.023 109 L CA 0.118 54.887 54.840 -0.119 0.000 0.812 109 L CB 0.790 42.839 42.059 -0.017 0.000 1.223 109 L HN 0.751 nan 8.230 nan 0.000 0.421 110 G N 3.322 111.779 108.800 -0.571 0.000 2.448 110 G HA2 0.466 4.425 3.960 -0.002 0.000 0.324 110 G HA3 0.466 4.425 3.960 -0.002 0.000 0.324 110 G C -2.218 172.330 174.900 -0.587 0.000 1.203 110 G CA -0.382 43.973 45.100 -1.242 0.000 0.954 110 G HN 0.557 nan 8.290 nan 0.000 0.480 111 Y N 1.128 121.142 120.300 -0.476 0.000 2.361 111 Y HA 0.565 5.114 4.550 -0.001 0.000 0.337 111 Y C -0.624 175.171 175.900 -0.174 0.000 0.965 111 Y CA -1.248 56.606 58.100 -0.410 0.000 1.091 111 Y CB 1.767 40.003 38.460 -0.373 0.000 1.182 111 Y HN 0.554 nan 8.280 nan 0.000 0.450 112 N N 5.599 123.671 118.700 -1.046 0.000 2.321 112 N HA 0.441 5.180 4.740 -0.002 0.000 0.299 112 N C -1.140 173.735 175.510 -1.059 0.000 1.048 112 N CA -0.764 51.868 53.050 -0.697 0.000 0.836 112 N CB 1.367 39.680 38.487 -0.289 0.000 1.269 112 N HN 0.439 nan 8.380 nan 0.000 0.486 113 I N 1.673 121.897 120.570 -0.577 0.000 3.075 113 I HA -0.088 4.081 4.170 -0.002 0.000 0.320 113 I C 1.574 177.520 176.117 -0.286 0.000 1.211 113 I CA 1.442 62.551 61.300 -0.318 0.000 1.463 113 I CB -0.809 37.132 38.000 -0.099 0.000 1.308 113 I HN 0.966 nan 8.210 nan 0.000 0.553 114 G N 4.176 112.898 108.800 -0.131 0.000 2.148 114 G HA2 0.033 3.992 3.960 -0.002 0.000 0.203 114 G HA3 0.033 3.992 3.960 -0.002 0.000 0.203 114 G C 0.839 175.612 174.900 -0.211 0.000 0.993 114 G CA 0.003 45.060 45.100 -0.071 0.000 0.661 114 G HN 1.768 nan 8.290 nan 0.000 0.518 115 G N -0.837 107.702 108.800 -0.436 0.000 2.160 115 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.244 115 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.244 115 G C -0.049 174.597 174.900 -0.423 0.000 1.022 115 G CA 0.366 44.903 45.100 -0.939 0.000 0.741 115 G HN 0.968 nan 8.290 nan 0.000 0.508 116 N N 0.179 118.559 118.700 -0.534 0.000 2.462 116 N HA 0.526 5.265 4.740 -0.002 0.000 0.242 116 N C -0.615 174.646 175.510 -0.415 0.000 1.010 116 N CA 0.201 53.039 53.050 -0.353 0.000 0.939 116 N CB 0.487 38.788 38.487 -0.310 0.000 1.127 116 N HN 0.158 nan 8.380 nan 0.000 0.509 117 F N 1.179 121.116 119.950 -0.022 0.000 2.480 117 F HA 0.453 4.979 4.527 -0.001 0.000 0.329 117 F C 0.663 176.433 175.800 -0.050 0.000 1.091 117 F CA -0.671 57.332 58.000 0.005 0.000 0.972 117 F CB 1.527 40.556 39.000 0.049 0.000 1.150 117 F HN 0.180 nan 8.300 nan 0.000 0.467 118 N N 0.806 119.545 118.700 0.065 0.000 2.331 118 N HA 0.656 5.396 4.740 -0.002 0.000 0.280 118 N C -0.622 174.864 175.510 -0.039 0.000 1.155 118 N CA -0.333 52.729 53.050 0.020 0.000 0.822 118 N CB 1.954 40.479 38.487 0.063 0.000 1.619 118 N HN 0.779 nan 8.380 nan 0.000 0.476 119 S N -0.564 115.135 115.700 -0.002 0.000 2.993 119 S HA 0.950 5.419 4.470 -0.002 0.000 0.281 119 S C 0.495 175.108 174.600 0.021 0.000 1.033 119 S CA -0.121 58.073 58.200 -0.010 0.000 0.950 119 S CB 0.826 64.018 63.200 -0.013 0.000 1.349 119 S HN 0.959 nan 8.310 nan 0.000 0.652 128 S N 0.048 115.590 115.700 -0.263 0.000 2.470 128 S HA 0.565 5.034 4.470 -0.002 0.000 0.225 128 S C 0.578 175.009 174.600 -0.282 0.000 1.006 128 S CA 0.382 58.383 58.200 -0.332 0.000 0.934 128 S CB -0.169 62.734 63.200 -0.496 0.000 0.778 128 S HN 0.117 nan 8.310 nan 0.000 0.517 129 F N 1.721 121.648 119.950 -0.039 0.000 2.385 129 F HA 0.390 4.916 4.527 -0.001 0.000 0.336 129 F C 1.140 176.939 175.800 -0.002 0.000 1.100 129 F CA -1.342 56.634 58.000 -0.040 0.000 1.116 129 F CB 0.961 39.945 39.000 -0.027 0.000 1.166 129 F HN -0.056 nan 8.300 nan 0.000 0.511 130 N N 0.580 119.412 118.700 0.219 0.000 2.270 130 N HA -0.108 4.631 4.740 -0.002 0.000 0.181 130 N C -0.956 174.747 175.510 0.321 0.000 1.016 130 N CA 1.032 54.199 53.050 0.195 0.000 0.870 130 N CB 0.008 38.580 38.487 0.142 0.000 0.979 130 N HN 0.536 nan 8.380 nan 0.000 0.431 131 Y N -0.568 119.840 120.300 0.181 0.000 2.552 131 Y HA 0.478 5.027 4.550 -0.002 0.000 0.337 131 Y C -1.461 174.498 175.900 0.098 0.000 1.094 131 Y CA -1.450 56.737 58.100 0.145 0.000 1.028 131 Y CB 1.273 39.823 38.460 0.150 0.000 1.321 131 Y HN -0.054 nan 8.280 nan 0.000 0.456 132 S N 3.774 119.142 115.700 -0.554 0.000 2.588 132 S HA 0.862 5.331 4.470 -0.002 0.000 0.275 132 S C -1.724 172.555 174.600 -0.536 0.000 1.130 132 S CA -0.973 56.987 58.200 -0.400 0.000 0.855 132 S CB 2.647 65.761 63.200 -0.143 0.000 1.116 132 S HN 0.584 nan 8.310 nan 0.000 0.472 133 K N 0.910 121.144 120.400 -0.277 0.000 2.501 133 K HA 0.699 5.018 4.320 -0.002 0.000 0.252 133 K C -0.980 175.549 176.600 -0.118 0.000 0.934 133 K CA -0.131 56.045 56.287 -0.184 0.000 0.797 133 K CB 2.128 34.580 32.500 -0.080 0.000 1.270 133 K HN 1.023 nan 8.250 nan 0.000 0.431 134 T N 1.023 115.517 114.554 -0.101 0.000 2.924 134 T HA 0.791 5.140 4.350 -0.002 0.000 0.291 134 T C -0.029 174.615 174.700 -0.093 0.000 1.045 134 T CA -0.952 61.095 62.100 -0.089 0.000 1.015 134 T CB 0.665 69.485 68.868 -0.081 0.000 1.103 134 T HN 0.535 nan 8.240 nan 0.000 0.496 135 I N -1.376 119.127 120.570 -0.111 0.000 2.689 135 I HA 0.873 5.042 4.170 -0.002 0.000 0.299 135 I C -0.656 175.360 176.117 -0.167 0.000 1.059 135 I CA -0.929 60.288 61.300 -0.138 0.000 1.055 135 I CB 2.352 40.245 38.000 -0.178 0.000 1.243 135 I HN 0.738 nan 8.210 nan 0.000 0.425 136 S N 4.062 119.668 115.700 -0.157 0.000 2.626 136 S HA 0.707 5.176 4.470 -0.002 0.000 0.275 136 S C -1.509 173.019 174.600 -0.120 0.000 1.175 136 S CA -0.486 57.601 58.200 -0.190 0.000 0.982 136 S CB 0.970 64.090 63.200 -0.133 0.000 1.093 136 S HN 0.863 nan 8.310 nan 0.000 0.472 137 Y N 1.721 121.895 120.300 -0.209 0.000 2.624 137 Y HA 0.698 5.247 4.550 -0.001 0.000 0.334 137 Y C -1.137 174.706 175.900 -0.096 0.000 1.155 137 Y CA -1.204 56.779 58.100 -0.196 0.000 1.046 137 Y CB 0.519 38.788 38.460 -0.318 0.000 1.316 137 Y HN 0.442 nan 8.280 nan 0.000 0.457 138 N N 1.675 120.483 118.700 0.181 0.000 2.466 138 N HA 0.348 5.087 4.740 -0.002 0.000 0.294 138 N C -0.975 174.713 175.510 0.296 0.000 1.129 138 N CA -0.595 52.536 53.050 0.134 0.000 0.931 138 N CB 1.722 40.247 38.487 0.064 0.000 1.193 138 N HN 0.869 nan 8.380 nan 0.000 0.500 139 Q N -0.869 119.045 119.800 0.190 0.000 2.303 139 Q HA 0.114 4.453 4.340 -0.002 0.000 0.303 139 Q C -0.591 175.476 176.000 0.112 0.000 0.831 139 Q CA -0.465 55.440 55.803 0.170 0.000 1.066 139 Q CB 0.148 29.050 28.738 0.272 0.000 1.354 139 Q HN 0.487 nan 8.270 nan 0.000 0.394 140 Q N 1.819 121.661 119.800 0.070 0.000 2.398 140 Q HA -0.151 4.188 4.340 -0.002 0.000 0.329 140 Q C -0.371 175.667 176.000 0.063 0.000 1.079 140 Q CA 1.962 57.792 55.803 0.045 0.000 1.041 140 Q CB 0.033 28.796 28.738 0.040 0.000 1.084 140 Q HN 0.753 nan 8.270 nan 0.000 0.386 141 N N 1.109 119.767 118.700 -0.069 0.000 2.972 141 N HA -0.250 4.489 4.740 -0.002 0.000 0.225 141 N C -1.263 174.088 175.510 -0.265 0.000 0.883 141 N CA 0.898 53.724 53.050 -0.374 0.000 1.010 141 N CB -0.708 37.350 38.487 -0.714 0.000 1.052 141 N HN 0.471 nan 8.380 nan 0.000 0.598 142 Y N 0.459 120.651 120.300 -0.179 0.000 2.602 142 Y HA 0.744 5.293 4.550 -0.002 0.000 0.330 142 Y C 0.060 175.931 175.900 -0.049 0.000 1.114 142 Y CA -0.764 57.276 58.100 -0.101 0.000 1.182 142 Y CB 1.143 39.567 38.460 -0.061 0.000 1.305 142 Y HN -0.014 nan 8.280 nan 0.000 0.502 143 I N 0.513 121.144 120.570 0.100 0.000 2.582 143 I HA 0.472 4.641 4.170 -0.002 0.000 0.292 143 I C -1.117 175.091 176.117 0.151 0.000 1.066 143 I CA -0.289 61.071 61.300 0.101 0.000 1.053 143 I CB 1.438 39.471 38.000 0.055 0.000 1.241 143 I HN 0.529 nan 8.210 nan 0.000 0.421 144 S N 5.890 121.707 115.700 0.196 0.000 2.525 144 S HA 0.597 5.066 4.470 -0.002 0.000 0.290 144 S C -0.849 173.918 174.600 0.278 0.000 1.152 144 S CA -0.533 57.830 58.200 0.271 0.000 1.072 144 S CB 1.522 64.947 63.200 0.375 0.000 1.027 144 S HN 0.656 nan 8.310 nan 0.000 0.500 145 E N 1.180 121.577 120.200 0.328 0.000 2.388 145 E HA 0.277 4.626 4.350 -0.002 0.000 0.282 145 E C -1.753 175.014 176.600 0.279 0.000 1.026 145 E CA -0.562 56.012 56.400 0.290 0.000 0.820 145 E CB 1.237 31.049 29.700 0.186 0.000 1.226 145 E HN 0.369 nan 8.360 nan 0.000 0.432 146 V N 4.599 124.620 119.914 0.178 0.000 2.446 146 V HA 0.009 4.129 4.120 -0.002 0.000 0.276 146 V C 1.136 177.204 176.094 -0.043 0.000 1.030 146 V CA 0.379 62.631 62.300 -0.080 0.000 1.033 146 V CB 1.005 32.701 31.823 -0.212 0.000 0.993 146 V HN 0.699 nan 8.190 nan 0.000 0.477 147 E N 2.984 123.153 120.200 -0.051 0.000 2.076 147 E HA -0.026 4.323 4.350 -0.002 0.000 0.190 147 E C 0.356 176.981 176.600 0.041 0.000 0.979 147 E CA 0.961 57.369 56.400 0.013 0.000 0.807 147 E CB 0.272 29.987 29.700 0.024 0.000 0.761 147 E HN 0.831 nan 8.360 nan 0.000 0.454 148 H N -0.761 118.213 119.070 -0.161 0.000 3.079 148 H HA 0.264 4.819 4.556 -0.001 0.000 0.356 148 H C -1.666 173.516 175.328 -0.242 0.000 1.221 148 H CA -0.744 55.213 56.048 -0.152 0.000 1.185 148 H CB 1.280 30.975 29.762 -0.111 0.000 1.882 148 H HN -0.124 nan 8.280 nan 0.000 0.543 149 Q N 2.146 121.408 119.800 -0.897 0.000 2.527 149 Q HA 0.491 4.830 4.340 -0.002 0.000 0.280 149 Q C -1.690 173.977 176.000 -0.555 0.000 0.977 149 Q CA -0.928 54.493 55.803 -0.637 0.000 0.837 149 Q CB 1.841 30.265 28.738 -0.523 0.000 1.454 149 Q HN 0.844 nan 8.270 nan 0.000 0.387 150 N N -1.079 117.442 118.700 -0.298 0.000 3.364 150 N HA 0.337 5.076 4.740 -0.002 0.000 0.294 150 N C -0.168 175.312 175.510 -0.050 0.000 1.562 150 N CA -0.343 52.620 53.050 -0.144 0.000 0.862 150 N CB -0.033 38.400 38.487 -0.090 0.000 1.691 150 N HN 0.659 nan 8.380 nan 0.000 0.572 151 S N -1.522 114.173 115.700 -0.007 0.000 2.469 151 S HA -0.044 4.425 4.470 -0.002 0.000 0.238 151 S C 0.646 175.271 174.600 0.043 0.000 0.998 151 S CA 0.697 58.912 58.200 0.024 0.000 0.957 151 S CB -0.347 62.868 63.200 0.024 0.000 0.764 151 S HN 0.493 nan 8.310 nan 0.000 0.514 152 K N 1.060 121.480 120.400 0.033 0.000 2.402 152 K HA 0.321 4.640 4.320 -0.002 0.000 0.204 152 K C 0.226 176.862 176.600 0.060 0.000 1.056 152 K CA 0.374 56.697 56.287 0.060 0.000 1.069 152 K CB 0.941 33.469 32.500 0.047 0.000 0.888 152 K HN 0.601 nan 8.250 nan 0.000 0.546 153 S N -1.507 114.195 115.700 0.002 0.000 2.615 153 S HA 0.540 5.009 4.470 -0.002 0.000 0.268 153 S C -1.434 173.042 174.600 -0.207 0.000 1.146 153 S CA -0.837 57.337 58.200 -0.043 0.000 0.818 153 S CB 2.112 65.312 63.200 -0.001 0.000 1.111 153 S HN -0.131 nan 8.310 nan 0.000 0.465 154 V N 0.661 120.389 119.914 -0.309 0.000 2.817 154 V HA 0.623 4.742 4.120 -0.002 0.000 0.303 154 V C -2.086 173.641 176.094 -0.612 0.000 1.151 154 V CA -0.117 61.786 62.300 -0.661 0.000 0.929 154 V CB 1.902 33.072 31.823 -1.089 0.000 1.030 154 V HN 1.031 nan 8.190 nan 0.000 0.427 155 Q N 6.425 125.878 119.800 -0.577 0.000 2.310 155 Q HA 0.473 4.812 4.340 -0.002 0.000 0.270 155 Q C -1.399 174.386 176.000 -0.358 0.000 1.025 155 Q CA -0.441 55.163 55.803 -0.332 0.000 0.772 155 Q CB 2.280 30.945 28.738 -0.121 0.000 1.253 155 Q HN 0.735 nan 8.270 nan 0.000 0.450 156 W N 0.880 122.078 121.300 -0.170 0.000 2.509 156 W HA 0.680 5.339 4.660 -0.002 0.000 0.351 156 W C 0.204 176.662 176.519 -0.101 0.000 1.107 156 W CA -0.778 56.490 57.345 -0.128 0.000 1.264 156 W CB 1.999 31.323 29.460 -0.227 0.000 1.312 156 W HN 0.726 nan 8.180 nan 0.000 0.608 157 G N 1.938 110.879 108.800 0.234 0.000 2.666 157 G HA2 0.601 4.560 3.960 -0.002 0.000 0.303 157 G HA3 0.601 4.560 3.960 -0.002 0.000 0.303 157 G C -1.851 173.137 174.900 0.146 0.000 1.412 157 G CA -0.605 44.578 45.100 0.138 0.000 0.979 157 G HN 0.202 nan 8.290 nan 0.000 0.507 158 I N 2.467 123.081 120.570 0.072 0.000 2.428 158 I HA 0.314 4.483 4.170 -0.002 0.000 0.279 158 I C 0.308 176.517 176.117 0.153 0.000 1.040 158 I CA -0.715 60.619 61.300 0.057 0.000 1.171 158 I CB 1.324 39.167 38.000 -0.261 0.000 1.312 158 I HN 0.528 nan 8.210 nan 0.000 0.470 159 K N 4.093 124.541 120.400 0.080 0.000 2.221 159 K HA 0.941 5.260 4.320 -0.002 0.000 0.243 159 K C -0.278 175.920 176.600 -0.671 0.000 0.968 159 K CA -1.002 55.148 56.287 -0.227 0.000 0.846 159 K CB 1.707 34.061 32.500 -0.244 0.000 1.141 159 K HN 0.350 nan 8.250 nan 0.000 0.434 160 A N 1.553 123.553 122.820 -1.366 0.000 2.566 160 A HA -0.042 4.277 4.320 -0.002 0.000 0.245 160 A C 0.195 177.445 177.584 -0.558 0.000 1.056 160 A CA 0.201 51.480 52.037 -1.263 0.000 0.757 160 A CB -0.423 18.201 19.000 -0.626 0.000 0.979 160 A HN 0.975 nan 8.150 nan 0.000 0.508 161 N N 0.672 119.145 118.700 -0.379 0.000 2.905 161 N HA 0.140 4.879 4.740 -0.002 0.000 0.237 161 N C -0.085 175.402 175.510 -0.038 0.000 1.017 161 N CA 1.009 53.969 53.050 -0.149 0.000 1.127 161 N CB 0.832 39.237 38.487 -0.137 0.000 1.608 161 N HN 0.595 nan 8.380 nan 0.000 0.522 162 S N -0.845 114.734 115.700 -0.203 0.000 2.546 162 S HA 0.637 5.106 4.470 -0.002 0.000 0.272 162 S C -1.787 172.639 174.600 -0.289 0.000 1.140 162 S CA -0.635 57.526 58.200 -0.064 0.000 0.920 162 S CB 0.101 63.279 63.200 -0.037 0.000 1.083 162 S HN 0.145 nan 8.310 nan 0.000 0.476 169 K N 0.122 120.552 120.400 0.050 0.000 2.382 169 K HA 0.525 4.844 4.320 -0.002 0.000 0.275 169 K C -0.488 176.153 176.600 0.067 0.000 1.009 169 K CA 0.350 56.675 56.287 0.064 0.000 0.970 169 K CB 0.502 33.032 32.500 0.049 0.000 0.934 169 K HN 0.450 nan 8.250 nan 0.000 0.479 170 M N 2.444 122.106 119.600 0.103 0.000 2.378 170 M HA 0.165 4.644 4.480 -0.002 0.000 0.289 170 M C -0.761 175.629 176.300 0.149 0.000 1.136 170 M CA -0.470 54.877 55.300 0.078 0.000 0.917 170 M CB 2.012 34.615 32.600 0.006 0.000 1.669 170 M HN 0.746 nan 8.290 nan 0.000 0.461 171 S N 1.970 117.734 115.700 0.106 0.000 2.652 171 S HA 0.497 4.966 4.470 -0.002 0.000 0.270 171 S C 1.010 175.694 174.600 0.140 0.000 1.243 171 S CA -0.136 58.159 58.200 0.159 0.000 0.999 171 S CB 1.301 64.592 63.200 0.153 0.000 0.973 171 S HN 0.937 nan 8.310 nan 0.000 0.544 172 G N -0.556 108.361 108.800 0.194 0.000 2.625 172 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.214 172 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.214 172 G C 1.020 175.980 174.900 0.099 0.000 1.132 172 G CA 0.265 45.446 45.100 0.135 0.000 0.782 172 G HN 0.888 nan 8.290 nan 0.000 0.538 173 H N -0.503 118.664 119.070 0.163 0.000 2.622 173 H HA 0.080 4.635 4.556 -0.002 0.000 0.269 173 H C -0.006 175.318 175.328 -0.008 0.000 0.977 173 H CA -0.332 55.741 56.048 0.042 0.000 1.179 173 H CB 0.665 30.395 29.762 -0.052 0.000 1.458 173 H HN 0.251 nan 8.280 nan 0.000 0.531 174 D N 3.354 123.793 120.400 0.064 0.000 2.434 174 D HA -0.032 4.607 4.640 -0.002 0.000 0.252 174 D C -1.265 175.024 176.300 -0.018 0.000 1.185 174 D CA -1.373 52.629 54.000 0.002 0.000 0.886 174 D CB 1.680 42.451 40.800 -0.050 0.000 1.148 174 D HN 0.150 nan 8.370 nan 0.000 0.483 175 P HA -0.121 nan 4.420 nan 0.000 0.221 175 P C 0.536 177.850 177.300 0.023 0.000 1.145 175 P CA 0.721 63.845 63.100 0.040 0.000 0.795 175 P CB 0.458 32.187 31.700 0.048 0.000 0.775 176 N N -0.350 118.337 118.700 -0.022 0.000 2.322 176 N HA 0.042 4.781 4.740 -0.002 0.000 0.194 176 N C 0.585 176.026 175.510 -0.116 0.000 1.126 176 N CA -0.240 52.789 53.050 -0.036 0.000 0.845 176 N CB -0.139 38.333 38.487 -0.026 0.000 0.976 176 N HN 0.158 nan 8.380 nan 0.000 0.475 177 L N 1.225 122.302 121.223 -0.243 0.000 2.540 177 L HA -0.045 4.294 4.340 -0.002 0.000 0.276 177 L C 0.157 176.716 176.870 -0.519 0.000 1.212 177 L CA 0.741 55.216 54.840 -0.608 0.000 0.893 177 L CB -0.588 40.867 42.059 -1.007 0.000 1.138 177 L HN 0.134 nan 8.230 nan 0.000 0.491 178 F N 1.804 121.618 119.950 -0.226 0.000 2.748 178 F HA -0.237 4.289 4.527 -0.002 0.000 0.370 178 F C 0.724 176.531 175.800 0.011 0.000 0.620 178 F CA 0.611 58.529 58.000 -0.136 0.000 1.233 178 F CB -2.618 36.232 39.000 -0.250 0.000 1.708 178 F HN 0.242 nan 8.300 nan 0.000 0.298 179 V N 1.104 121.067 119.914 0.082 0.000 2.540 179 V HA 0.383 4.502 4.120 -0.002 0.000 0.297 179 V C 1.457 177.334 176.094 -0.362 0.000 1.024 179 V CA 0.511 62.741 62.300 -0.117 0.000 1.105 179 V CB 0.431 32.181 31.823 -0.121 0.000 0.938 179 V HN 0.458 nan 8.190 nan 0.000 0.482 180 G N 3.446 111.925 108.800 -0.535 0.000 2.485 180 G HA2 0.230 4.189 3.960 -0.002 0.000 0.260 180 G HA3 0.230 4.189 3.960 -0.002 0.000 0.260 180 G C -0.108 174.277 174.900 -0.858 0.000 1.459 180 G CA -0.027 44.600 45.100 -0.788 0.000 1.060 180 G HN 0.740 nan 8.290 nan 0.000 0.546 181 Y N -1.940 118.292 120.300 -0.113 0.000 2.563 181 Y HA 0.394 4.943 4.550 -0.001 0.000 0.250 181 Y C 0.491 176.322 175.900 -0.115 0.000 1.126 181 Y CA -0.384 57.655 58.100 -0.102 0.000 1.231 181 Y CB 0.824 39.258 38.460 -0.043 0.000 1.288 181 Y HN 0.054 nan 8.280 nan 0.000 0.537 182 K N 2.905 123.288 120.400 -0.029 0.000 2.457 182 K HA 0.244 4.563 4.320 -0.002 0.000 0.226 182 K C -2.073 174.444 176.600 -0.139 0.000 1.114 182 K CA -2.005 54.278 56.287 -0.007 0.000 1.089 182 K CB 0.504 33.058 32.500 0.089 0.000 1.739 182 K HN -0.025 nan 8.250 nan 0.000 0.473 183 P HA -0.160 nan 4.420 nan 0.000 0.228 183 P C 0.106 177.202 177.300 -0.340 0.000 1.151 183 P CA 1.131 63.889 63.100 -0.571 0.000 0.770 183 P CB 0.196 31.492 31.700 -0.672 0.000 0.786 184 Y N -0.892 119.462 120.300 0.090 0.000 2.449 184 Y HA 0.241 4.790 4.550 -0.002 0.000 0.254 184 Y C 1.749 177.736 175.900 0.146 0.000 1.140 184 Y CA -0.412 57.757 58.100 0.116 0.000 1.272 184 Y CB -0.414 38.083 38.460 0.063 0.000 1.114 184 Y HN -0.108 nan 8.280 nan 0.000 0.525 185 S N 0.302 116.177 115.700 0.291 0.000 2.584 185 S HA 0.005 4.474 4.470 -0.002 0.000 0.270 185 S C 1.073 175.770 174.600 0.161 0.000 1.346 185 S CA -0.145 58.182 58.200 0.211 0.000 1.018 185 S CB 0.890 64.200 63.200 0.183 0.000 0.899 185 S HN 0.484 nan 8.310 nan 0.000 0.542 186 Q N 0.991 120.842 119.800 0.086 0.000 2.356 186 Q HA 0.150 4.489 4.340 -0.002 0.000 0.205 186 Q C -0.179 175.811 176.000 -0.016 0.000 0.901 186 Q CA -0.145 55.674 55.803 0.027 0.000 0.938 186 Q CB 0.155 28.918 28.738 0.042 0.000 1.081 186 Q HN 0.544 nan 8.270 nan 0.000 0.517 187 N N 2.142 120.846 118.700 0.008 0.000 2.401 187 N HA 0.041 4.780 4.740 -0.002 0.000 0.255 187 N C -1.775 173.723 175.510 -0.020 0.000 1.110 187 N CA -1.692 51.362 53.050 0.006 0.000 0.949 187 N CB 1.277 39.780 38.487 0.026 0.000 1.110 187 N HN -0.034 nan 8.380 nan 0.000 0.490 188 P HA -0.199 nan 4.420 nan 0.000 0.217 188 P C 1.117 178.529 177.300 0.187 0.000 1.148 188 P CA 1.014 64.135 63.100 0.035 0.000 0.828 188 P CB 0.498 32.271 31.700 0.120 0.000 0.783 189 R N 0.776 121.300 120.500 0.041 0.000 2.120 189 R HA -0.109 4.230 4.340 -0.002 0.000 0.234 189 R C 1.694 177.985 176.300 -0.015 0.000 1.123 189 R CA 1.595 57.580 56.100 -0.193 0.000 0.975 189 R CB -1.342 28.770 30.300 -0.312 0.000 0.866 189 R HN 0.041 nan 8.270 nan 0.000 0.446 190 D N -0.950 119.486 120.400 0.060 0.000 2.378 190 D HA -0.139 4.500 4.640 -0.002 0.000 0.222 190 D C 0.619 177.000 176.300 0.134 0.000 0.980 190 D CA 0.768 54.827 54.000 0.099 0.000 0.907 190 D CB -0.036 40.839 40.800 0.125 0.000 0.899 190 D HN 0.286 nan 8.370 nan 0.000 0.527 191 Y N -0.795 119.408 120.300 -0.162 0.000 2.490 191 Y HA 0.148 4.697 4.550 -0.001 0.000 0.281 191 Y C 0.214 175.540 175.900 -0.955 0.000 1.174 191 Y CA -0.094 57.702 58.100 -0.506 0.000 1.295 191 Y CB -0.104 38.015 38.460 -0.567 0.000 1.062 191 Y HN -0.211 nan 8.280 nan 0.000 0.522 192 F N -2.116 117.859 119.950 0.042 0.000 2.640 192 F HA 0.470 4.996 4.527 -0.002 0.000 0.324 192 F C 0.023 175.751 175.800 -0.119 0.000 1.077 192 F CA -2.267 55.721 58.000 -0.021 0.000 0.965 192 F CB 0.531 39.617 39.000 0.143 0.000 1.351 192 F HN -0.399 nan 8.300 nan 0.000 0.487 193 V N 0.538 120.475 119.914 0.038 0.000 2.999 193 V HA 0.294 4.413 4.120 -0.002 0.000 0.307 193 V C -2.310 173.826 176.094 0.070 0.000 1.084 193 V CA -1.305 60.999 62.300 0.008 0.000 1.155 193 V CB -0.215 31.659 31.823 0.084 0.000 0.975 193 V HN 0.568 nan 8.190 nan 0.000 0.490 194 P HA 0.182 nan 4.420 nan 0.000 0.272 194 P C 0.024 177.351 177.300 0.044 0.000 1.230 194 P CA -0.088 63.046 63.100 0.058 0.000 0.788 194 P CB 0.750 32.498 31.700 0.081 0.000 0.949 195 D N 1.031 121.430 120.400 -0.001 0.000 2.133 195 D HA -0.211 4.429 4.640 -0.002 0.000 0.195 195 D C 1.538 177.831 176.300 -0.011 0.000 0.997 195 D CA 1.914 55.895 54.000 -0.033 0.000 0.840 195 D CB -0.960 39.748 40.800 -0.155 0.000 0.947 195 D HN 0.617 nan 8.370 nan 0.000 0.452 196 N N 0.389 119.086 118.700 -0.005 0.000 2.519 196 N HA -0.155 4.584 4.740 -0.002 0.000 0.186 196 N C 1.076 176.648 175.510 0.104 0.000 1.062 196 N CA 0.969 54.040 53.050 0.035 0.000 0.910 196 N CB -0.114 38.390 38.487 0.029 0.000 0.958 196 N HN 0.189 nan 8.380 nan 0.000 0.445 197 E N -0.669 119.607 120.200 0.127 0.000 2.498 197 E HA 0.238 4.587 4.350 -0.002 0.000 0.203 197 E C -0.384 176.341 176.600 0.209 0.000 1.013 197 E CA -0.205 56.297 56.400 0.171 0.000 0.927 197 E CB 0.429 30.241 29.700 0.187 0.000 1.012 197 E HN 0.379 nan 8.360 nan 0.000 0.482 198 L N 2.513 123.855 121.223 0.198 0.000 2.325 198 L HA 0.422 4.761 4.340 -0.002 0.000 0.278 198 L C -2.178 174.866 176.870 0.290 0.000 1.023 198 L CA -2.350 52.599 54.840 0.181 0.000 0.811 198 L CB 1.075 43.155 42.059 0.036 0.000 1.249 198 L HN -0.151 nan 8.230 nan 0.000 0.431 199 P HA 0.185 nan 4.420 nan 0.000 0.274 199 P C -2.421 174.795 177.300 -0.140 0.000 1.237 199 P CA -1.573 61.623 63.100 0.160 0.000 0.793 199 P CB 0.521 32.369 31.700 0.246 0.000 0.977 200 P HA -0.144 nan 4.420 nan 0.000 0.216 200 P C 1.603 178.679 177.300 -0.373 0.000 1.153 200 P CA 1.202 63.964 63.100 -0.564 0.000 0.858 200 P CB -0.211 31.403 31.700 -0.144 0.000 0.789 201 L N -1.767 119.338 121.223 -0.197 0.000 2.349 201 L HA -0.123 4.216 4.340 -0.002 0.000 0.220 201 L C 2.106 178.990 176.870 0.023 0.000 1.130 201 L CA 1.548 56.288 54.840 -0.167 0.000 0.791 201 L CB -0.913 40.814 42.059 -0.553 0.000 0.918 201 L HN -0.096 nan 8.230 nan 0.000 0.444 202 V N -1.322 118.595 119.914 0.004 0.000 2.690 202 V HA -0.122 3.997 4.120 -0.002 0.000 0.240 202 V C 2.266 178.396 176.094 0.059 0.000 1.078 202 V CA 1.129 63.480 62.300 0.084 0.000 1.102 202 V CB -0.534 31.279 31.823 -0.016 0.000 0.800 202 V HN 0.601 nan 8.190 nan 0.000 0.479 203 H N -1.335 117.780 119.070 0.075 0.000 2.548 203 H HA 0.139 4.694 4.556 -0.002 0.000 0.268 203 H C 1.592 176.996 175.328 0.126 0.000 0.975 203 H CA 1.235 57.334 56.048 0.086 0.000 1.195 203 H CB 0.515 30.317 29.762 0.067 0.000 1.397 203 H HN 0.403 nan 8.280 nan 0.000 0.572 204 S N -0.861 114.926 115.700 0.144 0.000 3.597 204 S HA 0.517 4.986 4.470 -0.002 0.000 0.206 204 S C 0.819 175.576 174.600 0.261 0.000 0.948 204 S CA 0.151 58.518 58.200 0.278 0.000 0.863 204 S CB 1.457 64.839 63.200 0.304 0.000 1.015 204 S HN 0.775 nan 8.310 nan 0.000 0.616 205 G N 0.920 109.801 108.800 0.135 0.000 2.336 205 G HA2 0.400 4.359 3.960 -0.002 0.000 0.286 205 G HA3 0.400 4.359 3.960 -0.002 0.000 0.286 205 G C -2.353 172.368 174.900 -0.299 0.000 1.269 205 G CA -0.702 44.315 45.100 -0.138 0.000 0.873 205 G HN 0.256 nan 8.290 nan 0.000 0.494 206 F N 0.898 120.269 119.950 -0.965 0.000 2.520 206 F HA 0.753 5.279 4.527 -0.002 0.000 0.322 206 F C -0.800 174.672 175.800 -0.547 0.000 1.103 206 F CA -1.850 55.614 58.000 -0.892 0.000 0.926 206 F CB 2.180 40.196 39.000 -1.640 0.000 1.154 206 F HN 0.242 nan 8.300 nan 0.000 0.453 207 N N 6.988 125.238 118.700 -0.750 0.000 2.816 207 N HA 0.326 5.065 4.740 -0.002 0.000 0.236 207 N C -2.754 172.129 175.510 -1.046 0.000 1.076 207 N CA -1.485 51.252 53.050 -0.521 0.000 0.902 207 N CB 0.861 39.266 38.487 -0.137 0.000 1.149 207 N HN 0.284 nan 8.380 nan 0.000 0.506 208 P HA 0.066 nan 4.420 nan 0.000 0.272 208 P C -0.544 176.480 177.300 -0.461 0.000 1.223 208 P CA -0.136 62.333 63.100 -1.052 0.000 0.784 208 P CB 1.145 32.422 31.700 -0.705 0.000 0.923 209 S N 1.939 117.377 115.700 -0.436 0.000 2.387 209 S HA 0.563 5.032 4.470 -0.002 0.000 0.211 209 S C -1.482 172.832 174.600 -0.478 0.000 1.055 209 S CA -0.550 57.501 58.200 -0.249 0.000 1.133 209 S CB -0.762 62.362 63.200 -0.126 0.000 1.235 209 S HN 0.226 nan 8.310 nan 0.000 0.425 210 F N 2.817 122.595 119.950 -0.287 0.000 2.611 210 F HA 0.728 5.254 4.527 -0.001 0.000 0.324 210 F C 0.125 175.808 175.800 -0.195 0.000 1.061 210 F CA -0.956 56.809 58.000 -0.392 0.000 0.954 210 F CB 1.674 40.165 39.000 -0.848 0.000 1.301 210 F HN 0.275 nan 8.300 nan 0.000 0.482 211 I N 1.196 121.828 120.570 0.104 0.000 2.769 211 I HA 0.739 4.908 4.170 -0.002 0.000 0.298 211 I C -1.169 175.138 176.117 0.318 0.000 1.128 211 I CA -0.855 60.527 61.300 0.136 0.000 1.031 211 I CB 2.251 40.288 38.000 0.060 0.000 1.235 211 I HN 0.675 nan 8.210 nan 0.000 0.423 212 A N 3.136 126.073 122.820 0.196 0.000 2.455 212 A HA 0.852 5.171 4.320 -0.002 0.000 0.300 212 A C -0.936 176.658 177.584 0.016 0.000 1.040 212 A CA -0.473 51.688 52.037 0.207 0.000 0.697 212 A CB 1.823 20.948 19.000 0.208 0.000 1.265 212 A HN 0.569 nan 8.150 nan 0.000 0.407 213 T N 1.651 116.186 114.554 -0.032 0.000 2.841 213 T HA 0.673 5.022 4.350 -0.002 0.000 0.283 213 T C -0.238 174.387 174.700 -0.126 0.000 1.000 213 T CA -0.372 61.613 62.100 -0.190 0.000 0.977 213 T CB 1.275 69.854 68.868 -0.482 0.000 0.979 213 T HN 1.623 nan 8.240 nan 0.000 0.446 214 V N 0.245 120.122 119.914 -0.060 0.000 2.962 214 V HA 0.978 5.097 4.120 -0.002 0.000 0.313 214 V C -0.195 175.975 176.094 0.127 0.000 1.099 214 V CA -1.083 61.266 62.300 0.082 0.000 0.971 214 V CB 1.932 33.905 31.823 0.250 0.000 1.028 214 V HN 0.959 nan 8.190 nan 0.000 0.430 215 S N 1.686 117.459 115.700 0.121 0.000 2.638 215 S HA 0.687 5.157 4.470 -0.002 0.000 0.298 215 S C -0.661 173.911 174.600 -0.045 0.000 1.111 215 S CA -0.498 57.753 58.200 0.085 0.000 1.027 215 S CB 1.530 64.800 63.200 0.116 0.000 1.064 215 S HN 1.434 nan 8.310 nan 0.000 0.525 216 H N 0.905 119.739 119.070 -0.392 0.000 3.018 216 H HA 0.292 4.847 4.556 -0.002 0.000 0.334 216 H C -1.149 173.886 175.328 -0.488 0.000 0.983 216 H CA -0.322 55.346 56.048 -0.633 0.000 1.363 216 H CB 1.374 30.136 29.762 -1.667 0.000 1.668 216 H HN 0.700 nan 8.280 nan 0.000 0.513 217 E N 4.166 123.891 120.200 -0.793 0.000 2.493 217 E HA 0.005 4.354 4.350 -0.002 0.000 0.255 217 E C -0.034 176.208 176.600 -0.596 0.000 0.999 217 E CA 0.182 56.248 56.400 -0.557 0.000 0.934 217 E CB 0.728 30.189 29.700 -0.399 0.000 0.940 217 E HN 0.507 nan 8.360 nan 0.000 0.473 218 K N 0.388 120.621 120.400 -0.279 0.000 2.319 218 K HA 0.177 4.496 4.320 -0.002 0.000 0.265 218 K C 1.059 177.610 176.600 -0.083 0.000 1.000 218 K CA 0.478 56.700 56.287 -0.109 0.000 0.943 218 K CB 0.411 32.873 32.500 -0.063 0.000 0.950 218 K HN 0.729 nan 8.250 nan 0.000 0.485 219 G N 0.840 109.640 108.800 0.001 0.000 2.187 219 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.261 219 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.261 219 G C 0.702 175.594 174.900 -0.014 0.000 1.000 219 G CA 0.968 46.069 45.100 0.002 0.000 0.718 219 G HN 0.658 nan 8.290 nan 0.000 0.519 220 S N -1.209 114.469 115.700 -0.036 0.000 2.517 220 S HA 0.572 5.041 4.470 -0.002 0.000 0.214 220 S C 1.107 175.728 174.600 0.034 0.000 0.991 220 S CA 0.776 58.942 58.200 -0.056 0.000 0.906 220 S CB 1.121 64.206 63.200 -0.191 0.000 0.789 220 S HN 2.193 nan 8.310 nan 0.000 0.513 221 G N 0.400 109.275 108.800 0.126 0.000 2.368 221 G HA2 0.331 4.290 3.960 -0.002 0.000 0.301 221 G HA3 0.331 4.290 3.960 -0.002 0.000 0.301 221 G C -1.355 173.691 174.900 0.243 0.000 1.640 221 G CA -0.577 44.620 45.100 0.160 0.000 0.941 221 G HN -0.009 nan 8.290 nan 0.000 0.695 222 D N -0.002 120.500 120.400 0.169 0.000 2.339 222 D HA 0.244 4.883 4.640 -0.002 0.000 0.217 222 D C 0.910 177.322 176.300 0.186 0.000 1.050 222 D CA 0.876 54.978 54.000 0.171 0.000 0.856 222 D CB 0.830 41.670 40.800 0.068 0.000 0.922 222 D HN 0.345 nan 8.370 nan 0.000 0.518 223 T N -0.466 114.205 114.554 0.195 0.000 2.900 223 T HA 0.586 4.935 4.350 -0.002 0.000 0.295 223 T C -0.731 174.069 174.700 0.167 0.000 1.044 223 T CA -0.530 61.628 62.100 0.097 0.000 0.995 223 T CB 2.136 71.015 68.868 0.018 0.000 1.072 223 T HN -0.303 nan 8.240 nan 0.000 0.473 224 S N 1.782 117.517 115.700 0.059 0.000 2.548 224 S HA 0.411 4.880 4.470 -0.002 0.000 0.276 224 S C -1.208 173.271 174.600 -0.201 0.000 1.129 224 S CA -0.921 57.274 58.200 -0.008 0.000 0.931 224 S CB 1.857 65.162 63.200 0.175 0.000 1.068 224 S HN 0.670 nan 8.310 nan 0.000 0.480 225 E N 1.354 121.396 120.200 -0.264 0.000 2.175 225 E HA 0.473 4.822 4.350 -0.002 0.000 0.278 225 E C -1.449 174.959 176.600 -0.321 0.000 0.969 225 E CA -0.349 55.947 56.400 -0.174 0.000 0.796 225 E CB 1.148 30.800 29.700 -0.080 0.000 1.104 225 E HN 0.379 nan 8.360 nan 0.000 0.395 226 F N 1.468 121.502 119.950 0.141 0.000 2.493 226 F HA 0.256 4.782 4.527 -0.002 0.000 0.329 226 F C 0.353 176.267 175.800 0.191 0.000 1.126 226 F CA -0.696 57.404 58.000 0.167 0.000 0.937 226 F CB 1.670 40.786 39.000 0.195 0.000 1.146 226 F HN 0.281 nan 8.300 nan 0.000 0.442 227 E N 4.434 124.807 120.200 0.288 0.000 2.109 227 E HA 0.454 4.804 4.350 -0.002 0.000 0.278 227 E C -0.794 175.919 176.600 0.188 0.000 0.954 227 E CA -0.357 56.154 56.400 0.186 0.000 0.779 227 E CB 1.514 31.261 29.700 0.078 0.000 1.093 227 E HN 0.478 nan 8.360 nan 0.000 0.401 228 I N 2.764 123.453 120.570 0.199 0.000 2.354 228 I HA 0.232 4.401 4.170 -0.002 0.000 0.292 228 I C -0.129 176.016 176.117 0.047 0.000 0.989 228 I CA -0.367 61.023 61.300 0.151 0.000 1.188 228 I CB 1.808 39.905 38.000 0.162 0.000 1.342 228 I HN 0.319 nan 8.210 nan 0.000 0.457 229 T N 5.349 119.971 114.554 0.114 0.000 2.807 229 T HA 0.526 4.875 4.350 -0.002 0.000 0.279 229 T C -1.049 173.849 174.700 0.331 0.000 0.993 229 T CA -0.470 61.685 62.100 0.092 0.000 0.970 229 T CB 0.857 69.739 68.868 0.023 0.000 0.950 229 T HN 0.128 nan 8.240 nan 0.000 0.441 230 Y N 1.203 121.480 120.300 -0.039 0.000 2.391 230 Y HA 0.772 5.321 4.550 -0.002 0.000 0.341 230 Y C 0.601 176.515 175.900 0.023 0.000 0.965 230 Y CA -0.882 57.230 58.100 0.021 0.000 1.067 230 Y CB 2.194 40.701 38.460 0.079 0.000 1.199 230 Y HN 0.977 nan 8.280 nan 0.000 0.450 231 G N 2.404 111.306 108.800 0.170 0.000 2.428 231 G HA2 0.637 4.596 3.960 -0.002 0.000 0.305 231 G HA3 0.637 4.596 3.960 -0.002 0.000 0.305 231 G C -1.723 173.234 174.900 0.094 0.000 1.260 231 G CA -1.147 44.019 45.100 0.109 0.000 0.853 231 G HN 0.615 nan 8.290 nan 0.000 0.480 232 R N -0.616 119.894 120.500 0.016 0.000 2.710 232 R HA 0.547 4.886 4.340 -0.002 0.000 0.270 232 R C -2.036 174.218 176.300 -0.077 0.000 1.021 232 R CA -0.984 55.054 56.100 -0.104 0.000 0.889 232 R CB 1.279 31.436 30.300 -0.239 0.000 1.243 232 R HN 0.380 nan 8.270 nan 0.000 0.464 233 N N 2.018 120.650 118.700 -0.112 0.000 2.417 233 N HA 0.364 5.103 4.740 -0.002 0.000 0.274 233 N C -0.626 174.809 175.510 -0.125 0.000 0.987 233 N CA -0.536 52.469 53.050 -0.076 0.000 0.912 233 N CB 1.447 39.899 38.487 -0.058 0.000 1.177 233 N HN 0.459 nan 8.380 nan 0.000 0.490 234 M N 0.891 120.441 119.600 -0.083 0.000 2.363 234 M HA 0.400 4.879 4.480 -0.002 0.000 0.343 234 M C -0.383 175.797 176.300 -0.200 0.000 1.165 234 M CA -0.591 54.617 55.300 -0.154 0.000 1.046 234 M CB 1.095 33.645 32.600 -0.082 0.000 1.648 234 M HN 0.272 nan 8.290 nan 0.000 0.452 235 D N 1.001 121.094 120.400 -0.512 0.000 2.269 235 D HA 0.637 5.276 4.640 -0.002 0.000 0.244 235 D C -1.021 175.056 176.300 -0.371 0.000 0.992 235 D CA -0.217 53.478 54.000 -0.508 0.000 0.894 235 D CB 2.209 42.539 40.800 -0.783 0.000 1.248 235 D HN 0.234 nan 8.370 nan 0.000 0.468 236 V N 1.637 121.481 119.914 -0.116 0.000 2.448 236 V HA 0.450 4.569 4.120 -0.002 0.000 0.295 236 V C -0.146 175.933 176.094 -0.025 0.000 1.025 236 V CA -0.435 61.834 62.300 -0.051 0.000 0.859 236 V CB 1.960 33.767 31.823 -0.028 0.000 0.988 236 V HN 0.546 nan 8.190 nan 0.000 0.431 237 T N 4.224 118.824 114.554 0.077 0.000 2.770 237 T HA 0.486 4.835 4.350 -0.002 0.000 0.283 237 T C -0.641 174.140 174.700 0.135 0.000 0.988 237 T CA -0.299 61.913 62.100 0.187 0.000 0.957 237 T CB 0.299 69.412 68.868 0.407 0.000 0.930 237 T HN 0.696 nan 8.240 nan 0.000 0.443 238 H N 1.183 120.425 119.070 0.287 0.000 2.467 238 H HA 0.615 5.170 4.556 -0.002 0.000 0.326 238 H C -0.040 175.431 175.328 0.238 0.000 1.094 238 H CA -0.650 55.557 56.048 0.265 0.000 1.253 238 H CB 1.082 30.930 29.762 0.144 0.000 1.439 238 H HN 0.727 nan 8.280 nan 0.000 0.479 239 A N 3.327 126.371 122.820 0.374 0.000 2.271 239 A HA 0.453 4.772 4.320 -0.002 0.000 0.317 239 A C -0.316 177.330 177.584 0.104 0.000 1.245 239 A CA -0.647 51.447 52.037 0.095 0.000 0.857 239 A CB 0.489 19.327 19.000 -0.271 0.000 1.175 239 A HN 0.694 nan 8.150 nan 0.000 0.512 240 T N 2.381 116.928 114.554 -0.012 0.000 2.779 240 T HA 0.381 4.730 4.350 -0.002 0.000 0.280 240 T C 0.242 174.876 174.700 -0.109 0.000 0.987 240 T CA -0.446 61.640 62.100 -0.025 0.000 0.966 240 T CB 0.899 69.743 68.868 -0.040 0.000 0.933 240 T HN 0.716 nan 8.240 nan 0.000 0.442 241 R N 3.255 123.735 120.500 -0.033 0.000 2.489 241 R HA 0.219 4.559 4.340 -0.002 0.000 0.287 241 R C -0.217 175.944 176.300 -0.232 0.000 1.053 241 R CA -0.141 55.842 56.100 -0.195 0.000 1.036 241 R CB 0.369 30.620 30.300 -0.082 0.000 0.966 241 R HN 0.525 nan 8.270 nan 0.000 0.432 242 R N 2.992 123.188 120.500 -0.507 0.000 2.740 242 R HA 0.395 4.734 4.340 -0.002 0.000 0.282 242 R C -0.969 175.028 176.300 -0.504 0.000 0.969 242 R CA -0.889 54.877 56.100 -0.556 0.000 0.918 242 R CB 2.294 32.048 30.300 -0.909 0.000 1.175 242 R HN 0.556 nan 8.270 nan 0.000 0.464 243 T N 1.371 115.782 114.554 -0.238 0.000 2.881 243 T HA 0.211 4.560 4.350 -0.002 0.000 0.291 243 T C 0.300 175.005 174.700 0.009 0.000 0.990 243 T CA -0.684 61.366 62.100 -0.083 0.000 0.976 243 T CB 1.792 70.640 68.868 -0.033 0.000 0.970 243 T HN 0.696 nan 8.240 nan 0.000 0.438 244 T N -0.107 114.502 114.554 0.090 0.000 2.667 244 T HA 0.523 4.872 4.350 -0.002 0.000 0.305 244 T C 0.848 175.582 174.700 0.057 0.000 1.022 244 T CA -0.000 62.160 62.100 0.100 0.000 0.995 244 T CB -0.069 68.871 68.868 0.121 0.000 1.026 244 T HN 0.835 nan 8.240 nan 0.000 0.527 248 N N 0.506 119.269 118.700 0.105 0.000 2.444 248 N HA 0.568 5.307 4.740 -0.002 0.000 0.255 248 N C -0.264 175.334 175.510 0.147 0.000 1.255 248 N CA 0.161 53.292 53.050 0.135 0.000 0.933 248 N CB 1.363 39.918 38.487 0.112 0.000 1.143 248 N HN 0.011 nan 8.380 nan 0.000 0.453 249 S N -0.364 115.409 115.700 0.122 0.000 2.600 249 S HA 0.626 5.095 4.470 -0.002 0.000 0.300 249 S C -1.404 173.192 174.600 -0.006 0.000 1.087 249 S CA -0.698 57.478 58.200 -0.039 0.000 0.965 249 S CB 0.616 63.639 63.200 -0.295 0.000 1.089 249 S HN 0.708 nan 8.310 nan 0.000 0.496 250 Y N -0.928 119.264 120.300 -0.181 0.000 2.670 250 Y HA 0.747 5.297 4.550 -0.001 0.000 0.334 250 Y C -1.946 173.813 175.900 -0.236 0.000 1.185 250 Y CA -1.470 56.521 58.100 -0.182 0.000 1.053 250 Y CB 0.492 38.892 38.460 -0.100 0.000 1.298 250 Y HN 0.445 nan 8.280 nan 0.000 0.459 251 L N 2.002 123.129 121.223 -0.159 0.000 2.322 251 L HA 0.575 4.914 4.340 -0.002 0.000 0.279 251 L C -0.415 176.409 176.870 -0.078 0.000 1.036 251 L CA -0.689 53.970 54.840 -0.302 0.000 0.807 251 L CB 1.879 43.643 42.059 -0.492 0.000 1.226 251 L HN 0.776 nan 8.230 nan 0.000 0.433 252 E N 0.838 120.974 120.200 -0.107 0.000 2.210 252 E HA 0.522 4.871 4.350 -0.002 0.000 0.266 252 E C -0.705 175.895 176.600 0.001 0.000 0.883 252 E CA -0.627 55.779 56.400 0.010 0.000 0.761 252 E CB 2.129 31.854 29.700 0.041 0.000 1.156 252 E HN 0.716 nan 8.360 nan 0.000 0.412 253 G N 1.338 110.159 108.800 0.034 0.000 2.451 253 G HA2 0.510 4.469 3.960 -0.002 0.000 0.303 253 G HA3 0.510 4.469 3.960 -0.002 0.000 0.303 253 G C -0.801 174.158 174.900 0.098 0.000 1.166 253 G CA -0.331 44.818 45.100 0.082 0.000 0.884 253 G HN 0.461 nan 8.290 nan 0.000 0.514 254 S N -0.302 115.486 115.700 0.147 0.000 2.556 254 S HA 0.794 5.263 4.470 -0.002 0.000 0.271 254 S C -0.832 173.870 174.600 0.170 0.000 1.135 254 S CA -1.054 57.230 58.200 0.141 0.000 0.858 254 S CB 2.683 65.968 63.200 0.140 0.000 1.114 254 S HN 0.821 nan 8.310 nan 0.000 0.468 255 R N 0.457 121.040 120.500 0.139 0.000 2.750 255 R HA 0.722 5.061 4.340 -0.002 0.000 0.281 255 R C -1.654 174.709 176.300 0.106 0.000 0.972 255 R CA -0.717 55.459 56.100 0.128 0.000 0.912 255 R CB 1.332 31.708 30.300 0.127 0.000 1.187 255 R HN 0.841 nan 8.270 nan 0.000 0.464 256 I N 4.117 124.729 120.570 0.070 0.000 2.428 256 I HA 0.225 4.394 4.170 -0.002 0.000 0.279 256 I C -0.098 176.019 176.117 -0.001 0.000 1.040 256 I CA -0.590 60.736 61.300 0.043 0.000 1.171 256 I CB 0.922 38.944 38.000 0.036 0.000 1.312 256 I HN 0.574 nan 8.210 nan 0.000 0.470 257 H N 6.886 125.887 119.070 -0.115 0.000 2.629 257 H HA 0.122 4.677 4.556 -0.001 0.000 0.357 257 H C 0.271 175.465 175.328 -0.223 0.000 1.121 257 H CA 0.364 56.280 56.048 -0.220 0.000 1.406 257 H CB 0.672 30.305 29.762 -0.215 0.000 1.456 257 H HN 0.631 nan 8.280 nan 0.000 0.579 258 N N 1.678 119.879 118.700 -0.831 0.000 2.705 258 N HA -0.247 4.492 4.740 -0.002 0.000 0.255 258 N C 0.639 175.953 175.510 -0.328 0.000 1.008 258 N CA 0.138 52.845 53.050 -0.572 0.000 0.742 258 N CB -0.501 37.674 38.487 -0.520 0.000 0.906 258 N HN 0.679 nan 8.380 nan 0.000 0.541 259 A N -0.369 122.290 122.820 -0.269 0.000 1.897 259 A HA 0.084 4.403 4.320 -0.002 0.000 0.215 259 A C 0.385 177.594 177.584 -0.624 0.000 1.181 259 A CA 1.129 52.959 52.037 -0.346 0.000 0.620 259 A CB 0.160 19.082 19.000 -0.130 0.000 0.821 259 A HN 0.327 nan 8.150 nan 0.000 0.443 260 F N -0.197 119.671 119.950 -0.137 0.000 2.771 260 F HA 0.436 4.962 4.527 -0.002 0.000 0.365 260 F C -0.165 175.576 175.800 -0.098 0.000 1.169 260 F CA -1.246 56.702 58.000 -0.088 0.000 1.093 260 F CB 1.506 40.470 39.000 -0.061 0.000 1.363 260 F HN 0.075 nan 8.300 nan 0.000 0.496 261 V N 0.304 120.226 119.914 0.014 0.000 2.617 261 V HA 0.545 4.664 4.120 -0.002 0.000 0.298 261 V C 0.382 176.483 176.094 0.010 0.000 1.048 261 V CA -1.027 61.261 62.300 -0.020 0.000 0.964 261 V CB 1.619 33.397 31.823 -0.075 0.000 1.004 261 V HN 0.795 nan 8.190 nan 0.000 0.466 262 N N 1.746 120.441 118.700 -0.008 0.000 2.756 262 N HA -0.142 4.597 4.740 -0.002 0.000 0.248 262 N C -0.307 175.188 175.510 -0.025 0.000 1.062 262 N CA 0.612 53.646 53.050 -0.025 0.000 0.696 262 N CB -0.768 37.697 38.487 -0.036 0.000 0.946 262 N HN 0.799 nan 8.380 nan 0.000 0.548 263 R N 1.290 121.808 120.500 0.029 0.000 3.268 263 R HA 0.211 4.550 4.340 -0.002 0.000 0.217 263 R C 0.173 176.405 176.300 -0.113 0.000 1.568 263 R CA -0.111 56.062 56.100 0.122 0.000 1.322 263 R CB -0.419 30.027 30.300 0.244 0.000 1.280 263 R HN 0.250 nan 8.270 nan 0.000 0.667 264 N N 1.202 119.610 118.700 -0.486 0.000 2.335 264 N HA 0.186 4.926 4.740 -0.002 0.000 0.304 264 N C -0.933 173.994 175.510 -0.973 0.000 1.135 264 N CA -0.577 52.175 53.050 -0.495 0.000 0.817 264 N CB 1.775 40.118 38.487 -0.240 0.000 1.294 264 N HN 0.370 nan 8.380 nan 0.000 0.497 265 Y N 0.335 120.234 120.300 -0.668 0.000 2.331 265 Y HA 0.339 4.888 4.550 -0.002 0.000 0.338 265 Y C -0.695 175.044 175.900 -0.268 0.000 0.976 265 Y CA -0.371 57.374 58.100 -0.592 0.000 1.137 265 Y CB 0.937 39.277 38.460 -0.201 0.000 1.172 265 Y HN 0.301 nan 8.280 nan 0.000 0.478 266 T N 6.356 120.668 114.554 -0.404 0.000 2.792 266 T HA 0.472 4.821 4.350 -0.002 0.000 0.280 266 T C -1.035 173.412 174.700 -0.421 0.000 0.990 266 T CA -0.575 61.316 62.100 -0.349 0.000 0.960 266 T CB 1.320 70.086 68.868 -0.171 0.000 0.939 266 T HN 0.398 nan 8.240 nan 0.000 0.439 267 V N 3.542 123.200 119.914 -0.427 0.000 2.540 267 V HA 0.508 4.627 4.120 -0.002 0.000 0.302 267 V C -0.041 175.866 176.094 -0.312 0.000 1.035 267 V CA -1.019 61.021 62.300 -0.434 0.000 0.873 267 V CB 1.909 33.351 31.823 -0.636 0.000 0.992 267 V HN 0.728 nan 8.190 nan 0.000 0.428 268 K N 3.984 124.213 120.400 -0.284 0.000 2.263 268 K HA 0.496 4.815 4.320 -0.002 0.000 0.272 268 K C -1.578 174.897 176.600 -0.209 0.000 1.033 268 K CA -0.369 55.839 56.287 -0.132 0.000 0.884 268 K CB 0.562 33.017 32.500 -0.076 0.000 1.107 268 K HN 0.604 nan 8.250 nan 0.000 0.460 269 Y N 2.040 122.391 120.300 0.087 0.000 2.330 269 Y HA 0.205 4.754 4.550 -0.001 0.000 0.336 269 Y C 0.142 176.073 175.900 0.052 0.000 1.036 269 Y CA -0.653 57.495 58.100 0.079 0.000 1.125 269 Y CB 1.501 40.069 38.460 0.181 0.000 1.194 269 Y HN 0.551 nan 8.280 nan 0.000 0.469 270 E N 2.975 123.233 120.200 0.097 0.000 2.156 270 E HA 0.525 4.874 4.350 -0.002 0.000 0.279 270 E C -1.738 174.833 176.600 -0.048 0.000 0.965 270 E CA -0.652 55.757 56.400 0.016 0.000 0.789 270 E CB 1.616 31.300 29.700 -0.028 0.000 1.098 270 E HN 0.515 nan 8.360 nan 0.000 0.397 271 V N 4.685 124.548 119.914 -0.085 0.000 2.667 271 V HA 0.370 4.489 4.120 -0.002 0.000 0.308 271 V C -0.861 175.020 176.094 -0.354 0.000 1.048 271 V CA -0.776 61.390 62.300 -0.223 0.000 0.928 271 V CB 1.919 33.589 31.823 -0.255 0.000 1.004 271 V HN 0.768 nan 8.190 nan 0.000 0.444 272 N N 4.645 123.128 118.700 -0.362 0.000 2.476 272 N HA 0.206 4.945 4.740 -0.002 0.000 0.257 272 N C 0.093 175.311 175.510 -0.486 0.000 0.970 272 N CA -0.385 52.457 53.050 -0.346 0.000 0.938 272 N CB 1.208 39.552 38.487 -0.238 0.000 1.144 272 N HN 0.790 nan 8.380 nan 0.000 0.500 273 W N 3.137 124.287 121.300 -0.250 0.000 2.611 273 W HA 0.005 4.664 4.660 -0.002 0.000 0.251 273 W C 2.153 178.367 176.519 -0.509 0.000 1.265 273 W CA 0.795 57.949 57.345 -0.320 0.000 1.295 273 W CB 0.052 29.324 29.460 -0.314 0.000 1.129 273 W HN 0.620 nan 8.180 nan 0.000 0.630 274 K N -0.156 120.082 120.400 -0.270 0.000 2.214 274 K HA 0.051 4.370 4.320 -0.002 0.000 0.201 274 K C 1.694 178.064 176.600 -0.383 0.000 1.049 274 K CA 1.492 57.624 56.287 -0.258 0.000 0.978 274 K CB -1.239 31.208 32.500 -0.088 0.000 0.842 274 K HN 0.225 nan 8.250 nan 0.000 0.474 275 T N -3.147 111.192 114.554 -0.358 0.000 3.044 275 T HA 0.114 4.463 4.350 -0.002 0.000 0.250 275 T C 0.540 175.089 174.700 -0.252 0.000 1.081 275 T CA 0.952 62.919 62.100 -0.221 0.000 1.040 275 T CB -0.350 68.435 68.868 -0.139 0.000 0.962 275 T HN 0.682 nan 8.240 nan 0.000 0.506 276 H N 0.902 119.713 119.070 -0.431 0.000 2.899 276 H HA -0.125 4.430 4.556 -0.002 0.000 0.282 276 H C 0.115 175.182 175.328 -0.435 0.000 1.198 276 H CA 0.895 56.481 56.048 -0.771 0.000 1.140 276 H CB -1.991 27.255 29.762 -0.860 0.000 1.317 276 H HN 0.780 nan 8.280 nan 0.000 0.375 277 E N 1.299 121.360 120.200 -0.232 0.000 2.331 277 E HA 0.345 4.694 4.350 -0.002 0.000 0.272 277 E C -0.258 176.249 176.600 -0.154 0.000 1.036 277 E CA -0.619 55.695 56.400 -0.143 0.000 0.864 277 E CB 0.701 30.333 29.700 -0.114 0.000 1.035 277 E HN 0.243 nan 8.360 nan 0.000 0.408 278 I N 2.747 123.236 120.570 -0.135 0.000 2.406 278 I HA 0.391 4.560 4.170 -0.002 0.000 0.290 278 I C 0.035 176.094 176.117 -0.096 0.000 0.999 278 I CA -0.467 60.717 61.300 -0.194 0.000 1.124 278 I CB 0.620 38.418 38.000 -0.337 0.000 1.289 278 I HN 0.629 nan 8.210 nan 0.000 0.441 279 K N 5.036 125.396 120.400 -0.068 0.000 2.443 279 K HA 0.696 5.015 4.320 -0.002 0.000 0.252 279 K C -1.042 175.549 176.600 -0.016 0.000 0.933 279 K CA -0.580 55.689 56.287 -0.029 0.000 0.792 279 K CB 1.819 34.295 32.500 -0.039 0.000 1.185 279 K HN 0.354 nan 8.250 nan 0.000 0.425 280 V N 5.051 124.949 119.914 -0.027 0.000 2.387 280 V HA 0.106 4.225 4.120 -0.002 0.000 0.260 280 V C 0.989 177.031 176.094 -0.087 0.000 1.054 280 V CA -0.519 61.717 62.300 -0.107 0.000 0.967 280 V CB 0.792 32.564 31.823 -0.086 0.000 1.036 280 V HN 0.899 nan 8.190 nan 0.000 0.481 281 K N 3.345 123.684 120.400 -0.102 0.000 2.217 281 K HA 0.202 4.521 4.320 -0.002 0.000 0.202 281 K C 0.906 177.452 176.600 -0.091 0.000 1.051 281 K CA 0.901 57.142 56.287 -0.077 0.000 0.952 281 K CB 0.328 32.791 32.500 -0.063 0.000 0.736 281 K HN 0.867 nan 8.250 nan 0.000 0.453 282 G N 0.160 108.890 108.800 -0.117 0.000 2.320 282 G HA2 0.373 4.332 3.960 -0.002 0.000 0.296 282 G HA3 0.373 4.332 3.960 -0.002 0.000 0.296 282 G C -1.833 173.007 174.900 -0.099 0.000 1.306 282 G CA -0.567 44.447 45.100 -0.143 0.000 0.836 282 G HN 0.383 nan 8.290 nan 0.000 0.517 283 H N -1.544 117.495 119.070 -0.053 0.000 2.935 283 H HA 0.674 5.229 4.556 -0.001 0.000 0.297 283 H C -0.653 174.731 175.328 0.093 0.000 1.423 283 H CA -0.592 55.431 56.048 -0.041 0.000 1.161 283 H CB 0.467 30.222 29.762 -0.011 0.000 1.841 283 H HN 0.849 nan 8.280 nan 0.000 0.506 284 N N 0.000 118.952 118.700 0.421 0.000 1.763 284 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 284 N CA 0.000 53.322 53.050 0.454 0.000 0.885 284 N CB 0.000 38.667 38.487 0.300 0.000 1.341 284 N HN 0.000 nan 8.380 nan 0.000 0.667