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_F DATA FIRST_RESID 3 DATA SEQUENCE NIENIGDGAE VVKRTEDTSS DKWGVTQNIQ FDFVKDKKYN KDALILKMQG DATA SEQUENCE FINSKTTYYN YKNTDHIKAM RWPFQYNIGL KTNDPNVDLI NYLPKNKIDS DATA SEQUENCE VNVSQTLGYN IGGNFNSXXX XXXXGSFNYS KTISYNQQNY ISEVEHQNSK DATA SEQUENCE SVQWGIKANS FIXXXGKMSG HDPNLFVGYK PYSQNPRDYF VPDNELPPLV DATA SEQUENCE HSGFNPSFIA TVSHEKGXGD TSEFEITYGR NMDVTHATRR TTXXGNSYLE 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 0.000 175.523 175.510 0.021 0.000 1.280 3 N CA 0.000 53.067 53.050 0.028 0.000 0.885 3 N CB 0.000 38.510 38.487 0.039 0.000 1.341 4 I N 0.225 120.797 120.570 0.005 0.000 2.530 4 I HA 0.585 4.755 4.170 0.000 0.000 0.297 4 I C -0.230 175.886 176.117 -0.001 0.000 1.011 4 I CA -0.645 60.647 61.300 -0.013 0.000 1.107 4 I CB 2.208 40.185 38.000 -0.038 0.000 1.285 4 I HN 0.783 nan 8.210 nan 0.000 0.436 5 E N 4.592 124.784 120.200 -0.014 0.000 2.246 5 E HA 0.232 4.582 4.350 0.000 0.000 0.266 5 E C -1.186 175.411 176.600 -0.005 0.000 0.880 5 E CA -0.798 55.606 56.400 0.007 0.000 0.762 5 E CB 1.700 31.424 29.700 0.040 0.000 1.180 5 E HN 0.559 nan 8.360 nan 0.000 0.416 6 N N 4.277 122.989 118.700 0.020 0.000 2.470 6 N HA 0.077 4.817 4.740 0.000 0.000 0.268 6 N C 0.444 175.985 175.510 0.052 0.000 1.136 6 N CA 0.107 53.173 53.050 0.026 0.000 0.961 6 N CB 0.521 39.025 38.487 0.029 0.000 1.067 6 N HN 0.612 nan 8.380 nan 0.000 0.468 7 I N 0.382 120.987 120.570 0.057 0.000 4.009 7 I HA 0.599 4.769 4.170 0.000 0.000 0.331 7 I C 0.814 176.992 176.117 0.102 0.000 1.462 7 I CA -0.348 61.015 61.300 0.105 0.000 1.117 7 I CB -0.154 37.925 38.000 0.132 0.000 1.091 7 I HN 0.615 nan 8.210 nan 0.000 0.410 8 G N 1.243 110.087 108.800 0.073 0.000 2.233 8 G HA2 -0.003 3.957 3.960 0.000 0.000 0.162 8 G HA3 -0.003 3.957 3.960 0.000 0.000 0.162 8 G C -0.513 174.417 174.900 0.051 0.000 1.327 8 G CA -0.260 44.877 45.100 0.061 0.000 1.187 8 G HN 0.261 nan 8.290 nan 0.000 0.479 9 D N 0.996 121.424 120.400 0.046 0.000 2.483 9 D HA 0.539 5.179 4.640 0.000 0.000 0.261 9 D C 1.794 178.125 176.300 0.052 0.000 1.318 9 D CA 1.480 55.505 54.000 0.041 0.000 1.201 9 D CB -1.158 39.661 40.800 0.032 0.000 1.127 9 D HN 2.475 nan 8.370 nan 0.000 0.519 10 G N -0.010 108.818 108.800 0.047 0.000 2.305 10 G HA2 0.230 4.190 3.960 0.000 0.000 0.287 10 G HA3 0.230 4.190 3.960 0.000 0.000 0.287 10 G C 0.387 175.327 174.900 0.066 0.000 1.036 10 G CA 0.642 45.773 45.100 0.050 0.000 0.887 10 G HN 1.923 nan 8.290 nan 0.000 0.505 11 A N -0.455 122.407 122.820 0.070 0.000 2.435 11 A HA 0.949 5.269 4.320 0.000 0.000 0.304 11 A C -0.191 177.425 177.584 0.053 0.000 1.064 11 A CA 0.148 52.236 52.037 0.086 0.000 0.727 11 A CB 1.536 20.618 19.000 0.137 0.000 1.284 11 A HN 1.251 nan 8.150 nan 0.000 0.415 12 E N -0.149 120.068 120.200 0.028 0.000 2.449 12 E HA 0.719 5.069 4.350 0.000 0.000 0.278 12 E C -1.771 174.788 176.600 -0.069 0.000 0.992 12 E CA -0.987 55.400 56.400 -0.021 0.000 0.807 12 E CB 1.936 31.625 29.700 -0.019 0.000 1.350 12 E HN 0.380 nan 8.360 nan 0.000 0.462 13 V N 1.287 121.120 119.914 -0.134 0.000 2.483 13 V HA 0.319 4.439 4.120 0.000 0.000 0.297 13 V C -0.654 175.405 176.094 -0.057 0.000 1.027 13 V CA -0.837 61.359 62.300 -0.173 0.000 0.855 13 V CB 1.710 33.196 31.823 -0.562 0.000 0.995 13 V HN 0.574 nan 8.190 nan 0.000 0.424 14 V N 5.487 125.444 119.914 0.072 0.000 2.407 14 V HA 0.446 4.566 4.120 0.000 0.000 0.278 14 V C 0.083 176.330 176.094 0.256 0.000 1.037 14 V CA -0.751 61.608 62.300 0.097 0.000 0.900 14 V CB 1.421 33.227 31.823 -0.028 0.000 0.983 14 V HN 0.825 nan 8.190 nan 0.000 0.459 15 K N 5.393 125.895 120.400 0.170 0.000 2.182 15 K HA 0.763 5.083 4.320 0.000 0.000 0.262 15 K C -0.731 175.994 176.600 0.208 0.000 0.957 15 K CA -0.927 55.475 56.287 0.191 0.000 0.842 15 K CB 1.834 34.409 32.500 0.126 0.000 1.099 15 K HN 0.430 nan 8.250 nan 0.000 0.438 16 R N 1.044 121.697 120.500 0.255 0.000 2.698 16 R HA 0.447 4.787 4.340 0.000 0.000 0.275 16 R C -0.934 175.540 176.300 0.290 0.000 1.001 16 R CA -0.736 55.509 56.100 0.243 0.000 0.896 16 R CB 2.156 32.615 30.300 0.265 0.000 1.218 16 R HN 0.937 nan 8.270 nan 0.000 0.462 17 T N -1.516 113.175 114.554 0.228 0.000 2.912 17 T HA 0.629 4.979 4.350 0.000 0.000 0.299 17 T C -0.598 174.231 174.700 0.216 0.000 1.052 17 T CA -0.893 61.337 62.100 0.218 0.000 0.996 17 T CB 2.634 71.567 68.868 0.110 0.000 1.070 17 T HN 0.218 nan 8.240 nan 0.000 0.465 18 E N 1.643 121.995 120.200 0.253 0.000 2.266 18 E HA 0.513 4.863 4.350 0.000 0.000 0.268 18 E C -1.465 175.243 176.600 0.180 0.000 0.879 18 E CA -0.662 55.889 56.400 0.251 0.000 0.762 18 E CB 2.159 32.119 29.700 0.434 0.000 1.199 18 E HN 0.719 nan 8.360 nan 0.000 0.422 19 D N 1.612 122.103 120.400 0.152 0.000 2.542 19 D HA 0.350 4.990 4.640 0.000 0.000 0.252 19 D C -0.962 175.408 176.300 0.117 0.000 1.222 19 D CA -0.297 53.771 54.000 0.114 0.000 0.895 19 D CB 1.712 42.561 40.800 0.081 0.000 1.207 19 D HN 0.090 nan 8.370 nan 0.000 0.558 20 T N 0.909 115.540 114.554 0.129 0.000 2.879 20 T HA 0.561 4.911 4.350 0.000 0.000 0.290 20 T C -0.239 174.561 174.700 0.165 0.000 0.993 20 T CA -0.593 61.582 62.100 0.126 0.000 0.975 20 T CB 1.599 70.536 68.868 0.116 0.000 0.981 20 T HN 0.050 nan 8.240 nan 0.000 0.439 21 S N 1.581 117.336 115.700 0.091 0.000 2.566 21 S HA 0.763 5.233 4.470 0.000 0.000 0.298 21 S C -0.480 174.022 174.600 -0.164 0.000 1.083 21 S CA -0.861 57.355 58.200 0.026 0.000 0.978 21 S CB 1.871 65.084 63.200 0.023 0.000 1.073 21 S HN 0.647 nan 8.310 nan 0.000 0.491 22 S N 0.662 116.144 115.700 -0.363 0.000 2.707 22 S HA 0.496 4.967 4.470 0.000 0.000 0.312 22 S C 0.738 175.199 174.600 -0.232 0.000 1.116 22 S CA -0.051 57.857 58.200 -0.487 0.000 1.078 22 S CB 0.383 62.901 63.200 -1.137 0.000 0.997 22 S HN 0.786 nan 8.310 nan 0.000 0.477 23 D N 4.135 124.443 120.400 -0.153 0.000 2.144 23 D HA -0.142 4.498 4.640 0.000 0.000 0.199 23 D C 1.718 177.927 176.300 -0.151 0.000 0.984 23 D CA 1.749 55.684 54.000 -0.107 0.000 0.834 23 D CB -0.469 40.283 40.800 -0.080 0.000 0.955 23 D HN 0.725 nan 8.370 nan 0.000 0.465 24 K N -1.257 119.004 120.400 -0.231 0.000 2.002 24 K HA -0.108 4.212 4.320 0.000 0.000 0.209 24 K C 1.887 178.192 176.600 -0.492 0.000 1.048 24 K CA 1.599 57.645 56.287 -0.403 0.000 0.930 24 K CB -0.332 31.838 32.500 -0.550 0.000 0.714 24 K HN 0.652 nan 8.250 nan 0.000 0.438 25 W N 0.076 121.281 121.300 -0.160 0.000 3.003 25 W HA 0.237 4.897 4.660 0.000 0.000 0.257 25 W C 0.880 177.353 176.519 -0.077 0.000 1.308 25 W CA 0.379 57.659 57.345 -0.109 0.000 1.529 25 W CB 0.214 29.609 29.460 -0.109 0.000 1.115 25 W HN 0.399 nan 8.180 nan 0.000 0.659 26 G N 1.198 110.034 108.800 0.060 0.000 2.272 26 G HA2 -0.187 3.773 3.960 0.000 0.000 0.280 26 G HA3 -0.187 3.773 3.960 0.000 0.000 0.280 26 G C -0.590 174.386 174.900 0.126 0.000 1.067 26 G CA 0.113 45.261 45.100 0.079 0.000 0.902 26 G HN 0.090 nan 8.290 nan 0.000 0.500 27 V N -0.369 119.604 119.914 0.099 0.000 2.789 27 V HA 0.800 4.920 4.120 0.000 0.000 0.311 27 V C 0.171 176.363 176.094 0.162 0.000 1.073 27 V CA -0.464 61.943 62.300 0.178 0.000 0.921 27 V CB 2.388 34.392 31.823 0.302 0.000 1.009 27 V HN 0.341 nan 8.190 nan 0.000 0.426 28 T N 3.951 118.656 114.554 0.253 0.000 2.809 28 T HA 0.412 4.762 4.350 0.000 0.000 0.284 28 T C -0.620 174.196 174.700 0.194 0.000 0.992 28 T CA -0.425 61.803 62.100 0.213 0.000 0.957 28 T CB 1.242 70.232 68.868 0.203 0.000 0.942 28 T HN 0.645 nan 8.240 nan 0.000 0.439 29 Q N 2.985 122.835 119.800 0.084 0.000 2.400 29 Q HA 0.309 4.649 4.340 0.000 0.000 0.255 29 Q C -0.494 175.504 176.000 -0.004 0.000 1.008 29 Q CA -0.313 55.402 55.803 -0.147 0.000 0.841 29 Q CB 0.898 29.423 28.738 -0.354 0.000 1.220 29 Q HN 0.598 nan 8.270 nan 0.000 0.474 30 N N 3.746 122.466 118.700 0.033 0.000 2.699 30 N HA 0.259 4.999 4.740 0.000 0.000 0.232 30 N C -0.886 174.597 175.510 -0.046 0.000 1.027 30 N CA -0.320 52.745 53.050 0.025 0.000 0.920 30 N CB 0.855 39.369 38.487 0.044 0.000 1.148 30 N HN 0.304 nan 8.380 nan 0.000 0.509 31 I N 1.662 122.159 120.570 -0.122 0.000 2.385 31 I HA 0.246 4.416 4.170 0.000 0.000 0.294 31 I C 0.302 176.183 176.117 -0.393 0.000 0.988 31 I CA -0.472 60.608 61.300 -0.366 0.000 1.265 31 I CB 1.322 38.904 38.000 -0.695 0.000 1.388 31 I HN 0.372 nan 8.210 nan 0.000 0.480 32 Q N 4.908 124.412 119.800 -0.494 0.000 2.322 32 Q HA 0.518 4.858 4.340 0.000 0.000 0.265 32 Q C -1.584 174.077 176.000 -0.566 0.000 0.985 32 Q CA -0.417 55.190 55.803 -0.327 0.000 0.849 32 Q CB 2.199 30.843 28.738 -0.157 0.000 1.274 32 Q HN 0.390 nan 8.270 nan 0.000 0.449 33 F N 1.807 121.647 119.950 -0.183 0.000 2.347 33 F HA 0.297 4.824 4.527 0.000 0.000 0.366 33 F C -0.311 175.329 175.800 -0.266 0.000 1.107 33 F CA -0.901 56.898 58.000 -0.334 0.000 1.058 33 F CB 1.256 40.028 39.000 -0.380 0.000 1.236 33 F HN 0.304 nan 8.300 nan 0.000 0.456 34 D N 4.034 124.347 120.400 -0.146 0.000 2.441 34 D HA 0.261 4.901 4.640 0.000 0.000 0.231 34 D C -0.651 175.602 176.300 -0.079 0.000 1.073 34 D CA -0.214 53.774 54.000 -0.020 0.000 0.850 34 D CB 0.770 41.618 40.800 0.079 0.000 1.062 34 D HN 0.108 nan 8.370 nan 0.000 0.524 35 F N 1.132 121.148 119.950 0.109 0.000 2.420 35 F HA 0.236 4.763 4.527 0.000 0.000 0.352 35 F C 0.785 176.641 175.800 0.093 0.000 1.108 35 F CA -0.869 57.232 58.000 0.168 0.000 1.162 35 F CB 1.237 40.419 39.000 0.303 0.000 1.118 35 F HN -0.017 nan 8.300 nan 0.000 0.510 36 V N 5.864 125.924 119.914 0.244 0.000 2.328 36 V HA 0.360 4.480 4.120 0.000 0.000 0.278 36 V C -0.541 175.651 176.094 0.163 0.000 1.021 36 V CA -0.688 61.646 62.300 0.057 0.000 0.838 36 V CB 0.547 32.247 31.823 -0.206 0.000 0.999 36 V HN 0.673 nan 8.190 nan 0.000 0.447 37 K N 5.196 125.685 120.400 0.149 0.000 2.264 37 K HA 0.448 4.768 4.320 0.000 0.000 0.277 37 K C -1.104 175.587 176.600 0.152 0.000 1.067 37 K CA -0.390 56.001 56.287 0.173 0.000 0.900 37 K CB 1.145 33.731 32.500 0.144 0.000 1.124 37 K HN 0.645 nan 8.250 nan 0.000 0.469 38 D N 2.605 123.129 120.400 0.206 0.000 2.542 38 D HA 0.165 4.805 4.640 0.000 0.000 0.252 38 D C 0.792 177.215 176.300 0.205 0.000 1.222 38 D CA -0.313 53.824 54.000 0.228 0.000 0.895 38 D CB 1.491 42.499 40.800 0.347 0.000 1.207 38 D HN 0.412 nan 8.370 nan 0.000 0.558 39 K N 2.757 123.243 120.400 0.142 0.000 2.211 39 K HA -0.167 4.153 4.320 0.000 0.000 0.204 39 K C 1.599 178.274 176.600 0.126 0.000 1.047 39 K CA 1.423 57.777 56.287 0.111 0.000 0.935 39 K CB -0.350 32.198 32.500 0.080 0.000 0.728 39 K HN 0.240 nan 8.250 nan 0.000 0.452 40 K N -0.997 119.493 120.400 0.150 0.000 2.486 40 K HA 0.105 4.425 4.320 0.000 0.000 0.194 40 K C -0.231 176.512 176.600 0.238 0.000 1.033 40 K CA 0.071 56.446 56.287 0.147 0.000 1.004 40 K CB -0.120 32.444 32.500 0.107 0.000 0.798 40 K HN 0.549 nan 8.250 nan 0.000 0.495 41 Y N 1.788 122.151 120.300 0.105 0.000 2.328 41 Y HA 0.166 4.716 4.550 0.000 0.000 0.337 41 Y C 0.459 176.413 175.900 0.091 0.000 0.966 41 Y CA -2.339 55.834 58.100 0.122 0.000 1.136 41 Y CB 0.487 39.062 38.460 0.191 0.000 1.170 41 Y HN 0.139 nan 8.280 nan 0.000 0.470 42 N N 3.831 122.543 118.700 0.020 0.000 2.571 42 N HA -0.069 4.671 4.740 0.000 0.000 0.189 42 N C -0.534 174.774 175.510 -0.337 0.000 1.154 42 N CA 0.575 53.553 53.050 -0.121 0.000 0.907 42 N CB 0.323 38.785 38.487 -0.040 0.000 0.977 42 N HN 0.502 nan 8.380 nan 0.000 0.449 43 K N 0.142 120.064 120.400 -0.797 0.000 2.385 43 K HA 0.284 4.604 4.320 0.000 0.000 0.248 43 K C -1.116 175.158 176.600 -0.545 0.000 0.955 43 K CA -0.832 55.017 56.287 -0.729 0.000 0.816 43 K CB 1.665 33.674 32.500 -0.819 0.000 1.250 43 K HN -0.101 nan 8.250 nan 0.000 0.434 44 D N 0.691 120.930 120.400 -0.269 0.000 2.344 44 D HA 0.473 5.113 4.640 0.000 0.000 0.244 44 D C -0.677 175.638 176.300 0.025 0.000 1.134 44 D CA 0.102 54.073 54.000 -0.049 0.000 0.930 44 D CB 1.555 42.294 40.800 -0.102 0.000 1.175 44 D HN 0.582 nan 8.370 nan 0.000 0.437 45 A N 0.826 123.823 122.820 0.294 0.000 2.574 45 A HA 0.618 4.938 4.320 0.000 0.000 0.297 45 A C -1.839 175.998 177.584 0.423 0.000 1.062 45 A CA -0.613 51.642 52.037 0.363 0.000 0.686 45 A CB 1.503 20.816 19.000 0.521 0.000 1.285 45 A HN 0.361 nan 8.150 nan 0.000 0.403 46 L N 1.729 123.127 121.223 0.291 0.000 2.470 46 L HA 0.730 5.070 4.340 0.000 0.000 0.268 46 L C -1.641 175.186 176.870 -0.072 0.000 0.964 46 L CA -0.167 54.702 54.840 0.049 0.000 0.839 46 L CB 1.476 43.491 42.059 -0.073 0.000 1.276 46 L HN 0.609 nan 8.230 nan 0.000 0.403 47 I N 5.785 126.299 120.570 -0.092 0.000 2.315 47 I HA 0.355 4.525 4.170 0.000 0.000 0.291 47 I C -0.950 175.054 176.117 -0.189 0.000 1.006 47 I CA -0.450 60.804 61.300 -0.078 0.000 1.265 47 I CB 1.265 39.303 38.000 0.063 0.000 1.387 47 I HN 0.442 nan 8.210 nan 0.000 0.475 48 L N 7.569 128.656 121.223 -0.227 0.000 2.305 48 L HA 0.433 4.773 4.340 0.000 0.000 0.284 48 L C -0.049 176.680 176.870 -0.235 0.000 1.013 48 L CA -0.233 54.387 54.840 -0.367 0.000 0.819 48 L CB 1.172 42.951 42.059 -0.467 0.000 1.227 48 L HN 0.434 nan 8.230 nan 0.000 0.417 49 K N 4.132 124.374 120.400 -0.264 0.000 2.265 49 K HA 0.617 4.937 4.320 0.000 0.000 0.267 49 K C -1.007 175.495 176.600 -0.164 0.000 0.994 49 K CA -0.432 55.764 56.287 -0.152 0.000 0.860 49 K CB 0.787 33.218 32.500 -0.114 0.000 1.099 49 K HN 0.578 nan 8.250 nan 0.000 0.448 50 M N 4.320 123.887 119.600 -0.055 0.000 2.061 50 M HA 0.237 4.717 4.480 0.000 0.000 0.346 50 M C -0.412 175.938 176.300 0.083 0.000 1.112 50 M CA -0.262 55.061 55.300 0.038 0.000 1.021 50 M CB 1.625 34.307 32.600 0.136 0.000 1.530 50 M HN 0.536 nan 8.290 nan 0.000 0.437 51 Q N 1.057 120.911 119.800 0.091 0.000 3.156 51 Q HA 0.927 5.267 4.340 0.000 0.000 0.301 51 Q C 0.143 176.252 176.000 0.182 0.000 1.026 51 Q CA -0.884 54.952 55.803 0.055 0.000 0.827 51 Q CB 2.588 31.321 28.738 -0.009 0.000 1.490 51 Q HN 0.869 nan 8.270 nan 0.000 0.492 52 G N 0.143 109.013 108.800 0.117 0.000 2.250 52 G HA2 0.054 4.014 3.960 0.000 0.000 0.196 52 G HA3 0.054 4.014 3.960 0.000 0.000 0.196 52 G C -2.116 172.921 174.900 0.229 0.000 1.308 52 G CA -0.488 44.736 45.100 0.208 0.000 1.207 52 G HN 0.456 nan 8.290 nan 0.000 0.505 53 F N 0.084 120.089 119.950 0.092 0.000 2.650 53 F HA 0.775 5.302 4.527 0.000 0.000 0.310 53 F C -1.213 174.658 175.800 0.119 0.000 1.112 53 F CA -1.107 56.904 58.000 0.018 0.000 0.986 53 F CB 1.531 40.538 39.000 0.011 0.000 1.285 53 F HN 0.509 nan 8.300 nan 0.000 0.440 54 I N 4.924 125.059 120.570 -0.725 0.000 2.411 54 I HA 0.274 4.444 4.170 0.000 0.000 0.284 54 I C -0.676 175.014 176.117 -0.712 0.000 1.012 54 I CA -0.789 60.291 61.300 -0.367 0.000 1.119 54 I CB 1.572 39.583 38.000 0.018 0.000 1.261 54 I HN 0.519 nan 8.210 nan 0.000 0.448 55 N N 2.691 121.159 118.700 -0.388 0.000 2.454 55 N HA -0.012 4.728 4.740 0.000 0.000 0.254 55 N C 1.299 176.828 175.510 0.031 0.000 1.228 55 N CA 0.198 53.163 53.050 -0.142 0.000 0.900 55 N CB 0.887 39.450 38.487 0.127 0.000 1.089 55 N HN 0.647 nan 8.380 nan 0.000 0.449 56 S N 1.824 117.589 115.700 0.108 0.000 2.428 56 S HA -0.095 4.375 4.470 0.000 0.000 0.230 56 S C 0.516 175.158 174.600 0.071 0.000 1.014 56 S CA 0.566 58.863 58.200 0.162 0.000 0.957 56 S CB -0.248 63.064 63.200 0.187 0.000 0.784 56 S HN 0.647 nan 8.310 nan 0.000 0.499 57 K N 1.148 121.589 120.400 0.069 0.000 3.020 57 K HA -0.122 4.198 4.320 0.000 0.000 0.266 57 K C -0.690 175.902 176.600 -0.014 0.000 1.067 57 K CA 0.925 57.225 56.287 0.022 0.000 0.780 57 K CB -2.514 29.979 32.500 -0.012 0.000 1.220 57 K HN 0.531 nan 8.250 nan 0.000 0.483 58 T N 1.690 116.251 114.554 0.013 0.000 2.888 58 T HA 0.170 4.521 4.350 0.000 0.000 0.301 58 T C 0.656 175.273 174.700 -0.138 0.000 1.001 58 T CA 0.536 62.596 62.100 -0.066 0.000 1.147 58 T CB 0.939 69.788 68.868 -0.032 0.000 0.931 58 T HN 0.386 nan 8.240 nan 0.000 0.541 59 T N 0.774 115.156 114.554 -0.287 0.000 2.896 59 T HA 0.692 5.042 4.350 0.000 0.000 0.297 59 T C -1.574 172.855 174.700 -0.453 0.000 1.108 59 T CA -0.919 61.067 62.100 -0.190 0.000 1.004 59 T CB 1.153 70.017 68.868 -0.007 0.000 1.159 59 T HN 0.411 nan 8.240 nan 0.000 0.499 60 Y N 0.716 121.065 120.300 0.081 0.000 2.462 60 Y HA 0.721 5.271 4.550 0.000 0.000 0.346 60 Y C -0.496 175.497 175.900 0.155 0.000 0.976 60 Y CA -1.048 57.053 58.100 0.003 0.000 1.044 60 Y CB 1.851 40.312 38.460 0.003 0.000 1.230 60 Y HN 0.969 nan 8.280 nan 0.000 0.455 61 Y N -1.139 119.273 120.300 0.186 0.000 2.656 61 Y HA 0.553 5.103 4.550 0.000 0.000 0.334 61 Y C -1.379 174.604 175.900 0.139 0.000 1.179 61 Y CA -1.667 56.509 58.100 0.126 0.000 1.050 61 Y CB 0.939 39.440 38.460 0.069 0.000 1.308 61 Y HN 0.422 nan 8.280 nan 0.000 0.456 62 N N 0.661 119.518 118.700 0.261 0.000 2.524 62 N HA 0.133 4.873 4.740 0.000 0.000 0.283 62 N C -1.297 174.376 175.510 0.271 0.000 1.142 62 N CA -0.396 52.755 53.050 0.169 0.000 0.984 62 N CB 1.042 39.590 38.487 0.103 0.000 1.155 62 N HN 0.787 nan 8.380 nan 0.000 0.467 63 Y N 1.010 121.367 120.300 0.096 0.000 2.326 63 Y HA 0.026 4.576 4.550 0.000 0.000 0.333 63 Y C 1.028 176.971 175.900 0.071 0.000 1.240 63 Y CA -0.144 58.014 58.100 0.096 0.000 1.365 63 Y CB 0.696 39.132 38.460 -0.040 0.000 1.289 63 Y HN 0.370 nan 8.280 nan 0.000 0.548 64 K N 4.573 124.801 120.400 -0.286 0.000 2.524 64 K HA -0.141 4.179 4.320 0.000 0.000 0.279 64 K C -0.037 176.629 176.600 0.111 0.000 0.993 64 K CA 0.412 56.644 56.287 -0.091 0.000 1.030 64 K CB 0.029 32.403 32.500 -0.210 0.000 0.891 64 K HN 0.945 nan 8.250 nan 0.000 0.488 65 N N 1.418 120.167 118.700 0.082 0.000 2.716 65 N HA -0.215 4.525 4.740 0.000 0.000 0.250 65 N C -0.818 174.772 175.510 0.134 0.000 1.033 65 N CA 1.580 54.688 53.050 0.097 0.000 0.727 65 N CB -1.061 37.475 38.487 0.083 0.000 0.950 65 N HN 0.711 nan 8.380 nan 0.000 0.541 66 T N -3.180 111.463 114.554 0.149 0.000 2.853 66 T HA 0.562 4.912 4.350 0.000 0.000 0.311 66 T C -0.021 174.763 174.700 0.140 0.000 1.307 66 T CA 0.388 62.589 62.100 0.168 0.000 1.019 66 T CB 1.597 70.561 68.868 0.159 0.000 1.264 66 T HN 0.108 nan 8.240 nan 0.000 0.497 67 D N 0.062 120.570 120.400 0.180 0.000 2.469 67 D HA 0.134 4.774 4.640 0.000 0.000 0.213 67 D C 1.091 177.496 176.300 0.176 0.000 1.135 67 D CA 0.451 54.530 54.000 0.131 0.000 0.834 67 D CB -0.089 40.785 40.800 0.123 0.000 1.009 67 D HN 0.733 nan 8.370 nan 0.000 0.507 68 H N -0.761 118.358 119.070 0.082 0.000 2.592 68 H HA 0.455 5.011 4.556 0.000 0.000 0.279 68 H C -0.303 175.135 175.328 0.184 0.000 1.089 68 H CA -0.510 55.625 56.048 0.146 0.000 1.150 68 H CB -0.100 29.706 29.762 0.072 0.000 1.575 68 H HN 0.282 nan 8.280 nan 0.000 0.547 69 I N 1.850 122.307 120.570 -0.187 0.000 2.512 69 I HA 0.337 4.507 4.170 0.000 0.000 0.287 69 I C -0.855 175.271 176.117 0.014 0.000 1.069 69 I CA -0.594 60.616 61.300 -0.150 0.000 1.056 69 I CB 2.122 39.852 38.000 -0.450 0.000 1.229 69 I HN -0.041 nan 8.210 nan 0.000 0.429 70 K N 4.223 124.696 120.400 0.121 0.000 2.443 70 K HA 0.908 5.228 4.320 0.000 0.000 0.251 70 K C -1.046 175.781 176.600 0.378 0.000 0.972 70 K CA -0.801 55.548 56.287 0.105 0.000 0.833 70 K CB 3.022 35.357 32.500 -0.275 0.000 1.317 70 K HN 0.618 nan 8.250 nan 0.000 0.441 71 A N 1.698 124.603 122.820 0.142 0.000 2.380 71 A HA 0.774 5.094 4.320 0.000 0.000 0.315 71 A C -1.290 176.011 177.584 -0.472 0.000 1.101 71 A CA -0.752 51.231 52.037 -0.090 0.000 0.771 71 A CB 1.435 20.089 19.000 -0.577 0.000 1.287 71 A HN 0.759 nan 8.150 nan 0.000 0.436 72 M N 2.290 121.494 119.600 -0.660 0.000 2.151 72 M HA 0.414 4.895 4.480 0.000 0.000 0.290 72 M C -0.776 175.351 176.300 -0.289 0.000 0.965 72 M CA -0.361 54.398 55.300 -0.903 0.000 0.930 72 M CB 1.087 32.755 32.600 -1.553 0.000 1.560 72 M HN 0.788 nan 8.290 nan 0.000 0.438 73 R N 6.832 127.201 120.500 -0.219 0.000 2.255 73 R HA 0.512 4.852 4.340 0.000 0.000 0.326 73 R C -1.828 174.464 176.300 -0.013 0.000 0.986 73 R CA -0.239 55.840 56.100 -0.034 0.000 0.847 73 R CB 0.913 31.219 30.300 0.010 0.000 1.111 73 R HN 0.826 nan 8.270 nan 0.000 0.452 74 W N 3.606 124.824 121.300 -0.136 0.000 3.062 74 W HA 0.463 5.123 4.660 0.000 0.000 0.336 74 W C -3.013 173.500 176.519 -0.010 0.000 1.224 74 W CA -2.889 54.396 57.345 -0.100 0.000 1.159 74 W CB 0.285 29.690 29.460 -0.093 0.000 1.454 74 W HN 0.342 nan 8.180 nan 0.000 0.569 75 P HA 0.044 nan 4.420 nan 0.000 0.277 75 P C 0.388 177.690 177.300 0.004 0.000 1.354 75 P CA 0.200 63.213 63.100 -0.146 0.000 0.891 75 P CB 0.033 31.487 31.700 -0.410 0.000 1.058 76 F N 3.726 123.439 119.950 -0.395 0.000 2.325 76 F HA 0.017 4.544 4.527 0.000 0.000 0.299 76 F C 0.856 176.673 175.800 0.028 0.000 1.090 76 F CA 1.008 58.845 58.000 -0.272 0.000 1.392 76 F CB 0.518 39.240 39.000 -0.464 0.000 1.053 76 F HN 0.288 nan 8.300 nan 0.000 0.521 77 Q N -0.421 119.362 119.800 -0.029 0.000 2.340 77 Q HA 0.259 4.599 4.340 0.000 0.000 0.276 77 Q C -2.088 173.788 176.000 -0.208 0.000 1.048 77 Q CA -0.806 54.975 55.803 -0.036 0.000 0.832 77 Q CB 1.579 30.393 28.738 0.127 0.000 1.373 77 Q HN 0.168 nan 8.270 nan 0.000 0.409 78 Y N 1.517 121.760 120.300 -0.095 0.000 2.360 78 Y HA 0.442 4.992 4.550 0.000 0.000 0.337 78 Y C -0.088 175.738 175.900 -0.122 0.000 1.039 78 Y CA -0.591 57.414 58.100 -0.158 0.000 1.109 78 Y CB 1.589 39.823 38.460 -0.376 0.000 1.201 78 Y HN 0.519 nan 8.280 nan 0.000 0.458 79 N N 4.162 122.893 118.700 0.053 0.000 2.400 79 N HA 0.465 5.205 4.740 0.000 0.000 0.288 79 N C -1.322 174.160 175.510 -0.045 0.000 1.024 79 N CA -0.347 52.708 53.050 0.008 0.000 0.894 79 N CB 2.048 40.537 38.487 0.003 0.000 1.173 79 N HN 0.423 nan 8.380 nan 0.000 0.487 80 I N 1.087 121.601 120.570 -0.093 0.000 2.500 80 I HA 0.478 4.648 4.170 0.000 0.000 0.286 80 I C 0.305 176.445 176.117 0.037 0.000 1.063 80 I CA -0.516 60.675 61.300 -0.182 0.000 1.062 80 I CB 1.325 38.912 38.000 -0.688 0.000 1.223 80 I HN 0.484 nan 8.210 nan 0.000 0.435 81 G N 5.512 114.363 108.800 0.085 0.000 2.660 81 G HA2 0.738 4.698 3.960 0.000 0.000 0.294 81 G HA3 0.738 4.698 3.960 0.000 0.000 0.294 81 G C -2.196 172.767 174.900 0.104 0.000 1.369 81 G CA -0.512 44.626 45.100 0.063 0.000 0.912 81 G HN 0.391 nan 8.290 nan 0.000 0.479 82 L N 0.469 121.732 121.223 0.066 0.000 2.455 82 L HA 0.938 5.278 4.340 0.000 0.000 0.264 82 L C -0.753 176.179 176.870 0.104 0.000 0.968 82 L CA -0.698 54.212 54.840 0.116 0.000 0.827 82 L CB 2.101 44.242 42.059 0.136 0.000 1.317 82 L HN 0.866 nan 8.230 nan 0.000 0.407 83 K N 1.442 121.941 120.400 0.166 0.000 2.587 83 K HA 0.744 5.064 4.320 0.000 0.000 0.276 83 K C -1.615 175.071 176.600 0.142 0.000 0.956 83 K CA -0.742 55.626 56.287 0.135 0.000 0.857 83 K CB 1.928 34.462 32.500 0.057 0.000 1.431 83 K HN 0.546 nan 8.250 nan 0.000 0.420 84 T N -0.694 113.897 114.554 0.062 0.000 2.896 84 T HA 0.370 4.720 4.350 0.000 0.000 0.297 84 T C -0.473 174.190 174.700 -0.062 0.000 1.108 84 T CA -0.646 61.391 62.100 -0.104 0.000 1.004 84 T CB 1.250 69.909 68.868 -0.350 0.000 1.159 84 T HN 0.865 nan 8.240 nan 0.000 0.499 85 N N 0.981 119.628 118.700 -0.087 0.000 2.205 85 N HA 0.109 4.849 4.740 0.000 0.000 0.201 85 N C -0.277 175.209 175.510 -0.040 0.000 1.128 85 N CA -0.533 52.490 53.050 -0.046 0.000 0.867 85 N CB 0.376 38.840 38.487 -0.040 0.000 0.996 85 N HN 0.371 nan 8.380 nan 0.000 0.503 86 D N 3.172 123.535 120.400 -0.061 0.000 2.349 86 D HA 0.046 4.686 4.640 0.000 0.000 0.266 86 D C -1.101 175.202 176.300 0.006 0.000 1.293 86 D CA -2.019 51.971 54.000 -0.016 0.000 0.926 86 D CB 1.202 42.006 40.800 0.006 0.000 1.090 86 D HN 0.196 nan 8.370 nan 0.000 0.502 87 P HA -0.122 nan 4.420 nan 0.000 0.226 87 P C 0.522 177.810 177.300 -0.020 0.000 1.146 87 P CA 0.587 63.683 63.100 -0.007 0.000 0.773 87 P CB 0.471 32.164 31.700 -0.011 0.000 0.772 88 N N -0.429 118.258 118.700 -0.021 0.000 2.412 88 N HA 0.043 4.783 4.740 0.000 0.000 0.184 88 N C 0.292 175.754 175.510 -0.080 0.000 1.101 88 N CA 0.299 53.290 53.050 -0.099 0.000 0.881 88 N CB 0.451 38.825 38.487 -0.188 0.000 0.969 88 N HN 0.106 nan 8.380 nan 0.000 0.459 89 V N 1.109 121.043 119.914 0.033 0.000 2.483 89 V HA 0.311 4.431 4.120 0.000 0.000 0.295 89 V C -0.482 175.659 176.094 0.079 0.000 1.035 89 V CA -0.686 61.671 62.300 0.096 0.000 0.896 89 V CB 2.170 34.126 31.823 0.221 0.000 0.986 89 V HN -0.096 nan 8.190 nan 0.000 0.447 90 D N 2.604 123.055 120.400 0.085 0.000 2.780 90 D HA 0.435 5.075 4.640 0.000 0.000 0.242 90 D C -0.562 175.800 176.300 0.103 0.000 1.135 90 D CA -0.363 53.683 54.000 0.077 0.000 0.859 90 D CB 2.459 43.287 40.800 0.047 0.000 1.530 90 D HN 0.363 nan 8.370 nan 0.000 0.493 91 L N 3.697 124.982 121.223 0.104 0.000 2.418 91 L HA 0.214 4.554 4.340 0.000 0.000 0.274 91 L C 1.333 178.248 176.870 0.076 0.000 1.135 91 L CA -0.077 54.830 54.840 0.111 0.000 0.870 91 L CB 0.577 42.712 42.059 0.126 0.000 1.154 91 L HN 0.462 nan 8.230 nan 0.000 0.462 92 I N 3.333 123.913 120.570 0.016 0.000 2.270 92 I HA -0.091 4.079 4.170 0.000 0.000 0.239 92 I C 0.435 176.520 176.117 -0.052 0.000 1.080 92 I CA 0.660 61.933 61.300 -0.045 0.000 1.383 92 I CB 0.070 37.932 38.000 -0.231 0.000 1.097 92 I HN 0.766 nan 8.210 nan 0.000 0.420 93 N N -0.648 118.011 118.700 -0.069 0.000 3.106 93 N HA 0.419 5.159 4.740 0.000 0.000 0.253 93 N C -1.284 174.253 175.510 0.045 0.000 1.506 93 N CA -0.753 52.224 53.050 -0.120 0.000 0.876 93 N CB 1.132 39.541 38.487 -0.131 0.000 1.452 93 N HN 0.128 nan 8.380 nan 0.000 0.542 94 Y N -2.575 117.794 120.300 0.114 0.000 2.565 94 Y HA 0.740 5.290 4.550 0.000 0.000 0.330 94 Y C -2.422 173.682 175.900 0.341 0.000 1.150 94 Y CA -1.256 57.003 58.100 0.266 0.000 1.055 94 Y CB 0.822 39.458 38.460 0.292 0.000 1.337 94 Y HN 0.506 nan 8.280 nan 0.000 0.457 95 L N 4.329 125.879 121.223 0.545 0.000 2.386 95 L HA 0.734 5.074 4.340 0.000 0.000 0.271 95 L C -2.632 174.391 176.870 0.255 0.000 0.993 95 L CA -2.021 53.020 54.840 0.334 0.000 0.819 95 L CB 2.337 44.457 42.059 0.101 0.000 1.294 95 L HN 0.488 nan 8.230 nan 0.000 0.414 96 P HA 0.170 nan 4.420 nan 0.000 0.279 96 P C -0.320 177.338 177.300 0.597 0.000 1.239 96 P CA -0.505 62.771 63.100 0.294 0.000 0.789 96 P CB 1.811 33.608 31.700 0.161 0.000 0.933 97 K N 2.724 123.342 120.400 0.362 0.000 2.166 97 K HA 0.013 4.333 4.320 0.000 0.000 0.201 97 K C 0.260 177.058 176.600 0.330 0.000 1.052 97 K CA 0.731 57.229 56.287 0.351 0.000 0.969 97 K CB 0.118 32.619 32.500 0.001 0.000 0.761 97 K HN 0.452 nan 8.250 nan 0.000 0.459 98 N N 0.568 119.403 118.700 0.226 0.000 2.459 98 N HA 0.087 4.827 4.740 0.000 0.000 0.288 98 N C -1.432 174.191 175.510 0.189 0.000 1.186 98 N CA -0.782 52.375 53.050 0.179 0.000 0.917 98 N CB 1.408 39.961 38.487 0.110 0.000 1.219 98 N HN -0.068 nan 8.380 nan 0.000 0.525 99 K N 1.432 121.927 120.400 0.158 0.000 2.511 99 K HA 0.076 4.396 4.320 0.000 0.000 0.280 99 K C -1.003 175.669 176.600 0.120 0.000 1.008 99 K CA 0.591 56.967 56.287 0.149 0.000 1.050 99 K CB 0.138 32.706 32.500 0.114 0.000 0.889 99 K HN 0.558 nan 8.250 nan 0.000 0.484 100 I N 4.009 124.653 120.570 0.123 0.000 2.610 100 I HA 0.109 4.279 4.170 0.000 0.000 0.289 100 I C -0.524 175.634 176.117 0.068 0.000 1.163 100 I CA -0.474 60.872 61.300 0.077 0.000 1.044 100 I CB 1.610 39.643 38.000 0.055 0.000 1.251 100 I HN 0.779 nan 8.210 nan 0.000 0.424 101 D N 3.762 124.185 120.400 0.038 0.000 2.433 101 D HA 0.109 4.749 4.640 0.000 0.000 0.211 101 D C 0.057 176.360 176.300 0.005 0.000 1.114 101 D CA -0.071 53.946 54.000 0.029 0.000 0.837 101 D CB 0.325 41.137 40.800 0.019 0.000 0.984 101 D HN 0.280 nan 8.370 nan 0.000 0.505 102 S N 0.269 115.960 115.700 -0.015 0.000 2.558 102 S HA 0.018 4.488 4.470 0.000 0.000 0.291 102 S C 1.733 176.310 174.600 -0.039 0.000 1.306 102 S CA -0.503 57.675 58.200 -0.037 0.000 1.056 102 S CB 1.778 64.940 63.200 -0.064 0.000 0.836 102 S HN 0.076 nan 8.310 nan 0.000 0.504 103 V N 2.154 122.049 119.914 -0.032 0.000 2.380 103 V HA -0.170 3.950 4.120 0.000 0.000 0.251 103 V C 1.016 177.084 176.094 -0.043 0.000 1.063 103 V CA 1.909 64.198 62.300 -0.019 0.000 1.055 103 V CB -0.769 31.046 31.823 -0.014 0.000 0.657 103 V HN 0.859 nan 8.190 nan 0.000 0.455 104 N N -0.846 117.801 118.700 -0.089 0.000 2.314 104 N HA 0.416 5.156 4.740 0.000 0.000 0.294 104 N C -1.272 174.086 175.510 -0.253 0.000 1.029 104 N CA -0.371 52.584 53.050 -0.159 0.000 0.845 104 N CB 2.135 40.550 38.487 -0.120 0.000 1.321 104 N HN -0.105 nan 8.380 nan 0.000 0.481 105 V N 2.442 122.070 119.914 -0.476 0.000 2.334 105 V HA 0.505 4.625 4.120 0.000 0.000 0.281 105 V C -0.563 175.240 176.094 -0.485 0.000 1.016 105 V CA -0.521 61.445 62.300 -0.557 0.000 0.832 105 V CB 0.940 32.170 31.823 -0.988 0.000 0.999 105 V HN 0.758 nan 8.190 nan 0.000 0.439 106 S N 5.477 121.006 115.700 -0.286 0.000 2.756 106 S HA 0.610 5.080 4.470 0.000 0.000 0.303 106 S C -0.643 173.868 174.600 -0.149 0.000 1.135 106 S CA -0.732 57.342 58.200 -0.210 0.000 1.066 106 S CB 1.352 64.462 63.200 -0.150 0.000 1.008 106 S HN 0.785 nan 8.310 nan 0.000 0.482 107 Q N 0.922 120.639 119.800 -0.140 0.000 2.528 107 Q HA 0.684 5.024 4.340 0.000 0.000 0.289 107 Q C -1.040 174.914 176.000 -0.076 0.000 1.091 107 Q CA -1.043 54.707 55.803 -0.089 0.000 0.797 107 Q CB 2.215 30.907 28.738 -0.076 0.000 1.466 107 Q HN 0.467 nan 8.270 nan 0.000 0.436 108 T N 1.182 115.703 114.554 -0.054 0.000 2.893 108 T HA 0.478 4.828 4.350 0.000 0.000 0.293 108 T C -1.544 173.099 174.700 -0.095 0.000 1.027 108 T CA -0.576 61.483 62.100 -0.069 0.000 0.988 108 T CB 1.252 70.098 68.868 -0.036 0.000 1.043 108 T HN 0.362 nan 8.240 nan 0.000 0.461 109 L N 2.913 124.060 121.223 -0.128 0.000 2.287 109 L HA 0.818 5.158 4.340 0.000 0.000 0.287 109 L C 0.140 176.820 176.870 -0.318 0.000 1.022 109 L CA 0.116 54.880 54.840 -0.127 0.000 0.814 109 L CB 0.743 42.792 42.059 -0.016 0.000 1.217 109 L HN 0.758 nan 8.230 nan 0.000 0.420 110 G N 3.448 111.902 108.800 -0.577 0.000 2.452 110 G HA2 0.448 4.408 3.960 0.000 0.000 0.324 110 G HA3 0.448 4.408 3.960 0.000 0.000 0.324 110 G C -2.185 172.365 174.900 -0.584 0.000 1.214 110 G CA -0.370 43.961 45.100 -1.281 0.000 0.947 110 G HN 0.551 nan 8.290 nan 0.000 0.478 111 Y N 1.521 121.543 120.300 -0.464 0.000 2.350 111 Y HA 0.566 5.116 4.550 0.000 0.000 0.338 111 Y C -0.579 175.239 175.900 -0.137 0.000 0.961 111 Y CA -1.235 56.634 58.100 -0.385 0.000 1.100 111 Y CB 1.758 40.001 38.460 -0.362 0.000 1.179 111 Y HN 0.550 nan 8.280 nan 0.000 0.454 112 N N 5.553 123.663 118.700 -0.984 0.000 2.284 112 N HA 0.437 5.177 4.740 0.000 0.000 0.300 112 N C -1.134 173.760 175.510 -1.026 0.000 1.047 112 N CA -0.746 51.910 53.050 -0.656 0.000 0.821 112 N CB 1.408 39.731 38.487 -0.274 0.000 1.337 112 N HN 0.424 nan 8.380 nan 0.000 0.482 113 I N 1.431 121.671 120.570 -0.550 0.000 3.087 113 I HA -0.085 4.085 4.170 0.000 0.000 0.318 113 I C 1.640 177.583 176.117 -0.290 0.000 1.209 113 I CA 1.426 62.540 61.300 -0.309 0.000 1.460 113 I CB -0.754 37.191 38.000 -0.093 0.000 1.306 113 I HN 0.962 nan 8.210 nan 0.000 0.560 114 G N 3.903 112.622 108.800 -0.135 0.000 2.159 114 G HA2 0.006 3.966 3.960 0.000 0.000 0.227 114 G HA3 0.006 3.966 3.960 0.000 0.000 0.227 114 G C 0.837 175.600 174.900 -0.229 0.000 0.986 114 G CA 0.050 45.098 45.100 -0.086 0.000 0.651 114 G HN 1.846 nan 8.290 nan 0.000 0.523 115 G N -0.810 107.724 108.800 -0.444 0.000 2.212 115 G HA2 -0.247 3.713 3.960 0.000 0.000 0.255 115 G HA3 -0.247 3.713 3.960 0.000 0.000 0.255 115 G C -0.181 174.466 174.900 -0.421 0.000 1.062 115 G CA 0.327 44.891 45.100 -0.893 0.000 0.815 115 G HN 0.975 nan 8.290 nan 0.000 0.497 116 N N 0.064 118.426 118.700 -0.563 0.000 2.485 116 N HA 0.556 5.296 4.740 0.000 0.000 0.243 116 N C -0.705 174.557 175.510 -0.412 0.000 0.987 116 N CA 0.062 52.896 53.050 -0.360 0.000 0.940 116 N CB 0.673 38.969 38.487 -0.318 0.000 1.122 116 N HN 0.146 nan 8.380 nan 0.000 0.509 117 F N 1.289 121.235 119.950 -0.007 0.000 2.480 117 F HA 0.426 4.953 4.527 0.000 0.000 0.329 117 F C 0.287 176.074 175.800 -0.022 0.000 1.091 117 F CA -0.680 57.337 58.000 0.027 0.000 0.972 117 F CB 1.570 40.612 39.000 0.070 0.000 1.150 117 F HN 0.268 nan 8.300 nan 0.000 0.467 118 N N 0.078 118.838 118.700 0.099 0.000 2.396 118 N HA 0.640 5.380 4.740 0.000 0.000 0.275 118 N C -1.474 174.031 175.510 -0.008 0.000 1.218 118 N CA -0.773 52.310 53.050 0.055 0.000 0.812 118 N CB 2.233 40.782 38.487 0.104 0.000 1.592 118 N HN 0.414 nan 8.380 nan 0.000 0.480 128 S N -0.144 115.422 115.700 -0.224 0.000 2.453 128 S HA 0.266 4.736 4.470 0.000 0.000 0.231 128 S C 0.659 175.103 174.600 -0.260 0.000 1.005 128 S CA 0.216 58.235 58.200 -0.301 0.000 0.949 128 S CB -0.204 62.715 63.200 -0.469 0.000 0.774 128 S HN 0.066 nan 8.310 nan 0.000 0.510 129 F N 2.785 122.714 119.950 -0.035 0.000 2.384 129 F HA 0.473 5.000 4.527 0.000 0.000 0.338 129 F C 1.289 177.092 175.800 0.006 0.000 1.103 129 F CA -1.724 56.255 58.000 -0.034 0.000 1.157 129 F CB 0.389 39.375 39.000 -0.024 0.000 1.167 129 F HN -0.072 nan 8.300 nan 0.000 0.529 130 N N 0.790 119.629 118.700 0.231 0.000 2.270 130 N HA -0.110 4.630 4.740 0.000 0.000 0.181 130 N C -0.909 174.797 175.510 0.327 0.000 1.016 130 N CA 1.081 54.255 53.050 0.206 0.000 0.870 130 N CB -0.006 38.581 38.487 0.167 0.000 0.979 130 N HN 0.547 nan 8.380 nan 0.000 0.431 131 Y N -0.706 119.704 120.300 0.182 0.000 2.581 131 Y HA 0.508 5.059 4.550 0.000 0.000 0.337 131 Y C -1.479 174.467 175.900 0.078 0.000 1.108 131 Y CA -1.412 56.771 58.100 0.138 0.000 1.033 131 Y CB 1.305 39.850 38.460 0.142 0.000 1.318 131 Y HN -0.041 nan 8.280 nan 0.000 0.459 132 S N 3.494 118.839 115.700 -0.591 0.000 2.579 132 S HA 0.832 5.302 4.470 0.000 0.000 0.272 132 S C -1.830 172.432 174.600 -0.563 0.000 1.141 132 S CA -1.005 56.926 58.200 -0.448 0.000 0.843 132 S CB 2.612 65.683 63.200 -0.215 0.000 1.122 132 S HN 0.606 nan 8.310 nan 0.000 0.468 133 K N 0.833 121.050 120.400 -0.306 0.000 2.464 133 K HA 0.743 5.063 4.320 0.000 0.000 0.253 133 K C -0.968 175.551 176.600 -0.135 0.000 0.933 133 K CA -0.137 56.027 56.287 -0.205 0.000 0.801 133 K CB 2.171 34.611 32.500 -0.099 0.000 1.271 133 K HN 1.024 nan 8.250 nan 0.000 0.430 134 T N 0.845 115.332 114.554 -0.112 0.000 2.924 134 T HA 0.779 5.129 4.350 0.000 0.000 0.291 134 T C -0.040 174.602 174.700 -0.097 0.000 1.045 134 T CA -0.949 61.093 62.100 -0.097 0.000 1.015 134 T CB 0.641 69.456 68.868 -0.088 0.000 1.103 134 T HN 0.543 nan 8.240 nan 0.000 0.496 135 I N -1.411 119.090 120.570 -0.115 0.000 2.740 135 I HA 0.885 5.056 4.170 0.000 0.000 0.303 135 I C -0.636 175.380 176.117 -0.168 0.000 1.044 135 I CA -0.940 60.276 61.300 -0.139 0.000 1.064 135 I CB 2.368 40.260 38.000 -0.179 0.000 1.249 135 I HN 0.750 nan 8.210 nan 0.000 0.433 136 S N 3.913 119.518 115.700 -0.157 0.000 2.616 136 S HA 0.663 5.133 4.470 0.000 0.000 0.276 136 S C -1.540 172.990 174.600 -0.116 0.000 1.159 136 S CA -0.505 57.582 58.200 -0.189 0.000 1.000 136 S CB 0.842 63.964 63.200 -0.130 0.000 1.117 136 S HN 0.883 nan 8.310 nan 0.000 0.464 137 Y N 1.396 121.572 120.300 -0.206 0.000 2.581 137 Y HA 0.650 5.200 4.550 0.000 0.000 0.337 137 Y C -1.072 174.773 175.900 -0.092 0.000 1.108 137 Y CA -1.130 56.855 58.100 -0.191 0.000 1.033 137 Y CB 0.470 38.742 38.460 -0.312 0.000 1.318 137 Y HN 0.542 nan 8.280 nan 0.000 0.459 138 N N 1.417 120.225 118.700 0.181 0.000 2.456 138 N HA 0.449 5.189 4.740 0.000 0.000 0.296 138 N C -1.108 174.575 175.510 0.288 0.000 1.102 138 N CA -0.891 52.238 53.050 0.132 0.000 0.924 138 N CB 1.265 39.792 38.487 0.066 0.000 1.186 138 N HN 0.747 nan 8.380 nan 0.000 0.492 139 Q N 0.311 120.221 119.800 0.183 0.000 2.275 139 Q HA 0.095 4.435 4.340 0.000 0.000 0.314 139 Q C -0.907 175.159 176.000 0.109 0.000 0.851 139 Q CA -0.482 55.417 55.803 0.159 0.000 1.083 139 Q CB 0.261 29.148 28.738 0.247 0.000 1.341 139 Q HN 0.495 nan 8.270 nan 0.000 0.402 140 Q N 1.650 121.494 119.800 0.073 0.000 2.308 140 Q HA -0.131 4.209 4.340 0.000 0.000 0.313 140 Q C -0.406 175.636 176.000 0.071 0.000 1.075 140 Q CA 1.876 57.710 55.803 0.051 0.000 0.995 140 Q CB 0.103 28.871 28.738 0.050 0.000 1.107 140 Q HN 0.750 nan 8.270 nan 0.000 0.380 141 N N 0.939 119.593 118.700 -0.077 0.000 2.955 141 N HA -0.260 4.480 4.740 0.000 0.000 0.230 141 N C -1.250 174.070 175.510 -0.318 0.000 0.891 141 N CA 1.188 53.997 53.050 -0.402 0.000 1.002 141 N CB -0.763 37.252 38.487 -0.787 0.000 1.063 141 N HN 0.477 nan 8.380 nan 0.000 0.601 142 Y N 0.284 120.468 120.300 -0.194 0.000 2.568 142 Y HA 0.749 5.299 4.550 0.000 0.000 0.327 142 Y C 0.142 176.004 175.900 -0.063 0.000 1.163 142 Y CA -0.780 57.251 58.100 -0.116 0.000 1.219 142 Y CB 1.074 39.488 38.460 -0.077 0.000 1.308 142 Y HN -0.011 nan 8.280 nan 0.000 0.503 143 I N 0.465 121.095 120.570 0.101 0.000 2.619 143 I HA 0.438 4.608 4.170 0.000 0.000 0.292 143 I C -1.225 174.980 176.117 0.147 0.000 1.100 143 I CA -0.301 61.057 61.300 0.098 0.000 1.043 143 I CB 1.429 39.461 38.000 0.052 0.000 1.239 143 I HN 0.532 nan 8.210 nan 0.000 0.420 144 S N 6.099 121.914 115.700 0.192 0.000 2.525 144 S HA 0.594 5.064 4.470 0.000 0.000 0.290 144 S C -0.814 173.957 174.600 0.285 0.000 1.152 144 S CA -0.554 57.809 58.200 0.272 0.000 1.072 144 S CB 1.551 64.973 63.200 0.369 0.000 1.027 144 S HN 0.651 nan 8.310 nan 0.000 0.500 145 E N 1.314 121.716 120.200 0.337 0.000 2.380 145 E HA 0.284 4.634 4.350 0.000 0.000 0.281 145 E C -1.693 175.081 176.600 0.291 0.000 0.999 145 E CA -0.580 56.000 56.400 0.300 0.000 0.800 145 E CB 1.341 31.155 29.700 0.190 0.000 1.228 145 E HN 0.375 nan 8.360 nan 0.000 0.436 146 V N 3.302 123.328 119.914 0.187 0.000 2.446 146 V HA 0.135 4.255 4.120 0.000 0.000 0.276 146 V C 1.373 177.436 176.094 -0.051 0.000 1.030 146 V CA 1.507 63.749 62.300 -0.097 0.000 1.033 146 V CB 0.460 32.145 31.823 -0.231 0.000 0.993 146 V HN 0.918 nan 8.190 nan 0.000 0.477 147 E N 3.851 124.020 120.200 -0.052 0.000 2.158 147 E HA -0.049 4.301 4.350 0.000 0.000 0.191 147 E C 0.925 177.547 176.600 0.037 0.000 0.982 147 E CA 1.208 57.616 56.400 0.014 0.000 0.823 147 E CB 0.161 29.881 29.700 0.033 0.000 0.766 147 E HN 0.848 nan 8.360 nan 0.000 0.468 148 H N -1.122 117.848 119.070 -0.167 0.000 3.094 148 H HA 0.455 5.011 4.556 0.000 0.000 0.335 148 H C -1.794 173.385 175.328 -0.250 0.000 1.254 148 H CA 0.022 55.976 56.048 -0.157 0.000 1.240 148 H CB 1.757 31.452 29.762 -0.112 0.000 1.936 148 H HN 0.306 nan 8.280 nan 0.000 0.536 149 Q N 2.412 121.738 119.800 -0.790 0.000 2.527 149 Q HA 0.454 4.794 4.340 0.000 0.000 0.280 149 Q C -1.677 174.050 176.000 -0.455 0.000 0.977 149 Q CA -0.890 54.608 55.803 -0.508 0.000 0.837 149 Q CB 1.901 30.352 28.738 -0.478 0.000 1.454 149 Q HN 0.821 nan 8.270 nan 0.000 0.387 150 N N -1.194 117.387 118.700 -0.199 0.000 3.378 150 N HA 0.296 5.036 4.740 0.000 0.000 0.294 150 N C -0.161 175.341 175.510 -0.013 0.000 1.544 150 N CA -0.331 52.667 53.050 -0.087 0.000 0.872 150 N CB -0.032 38.438 38.487 -0.028 0.000 1.670 150 N HN 0.693 nan 8.380 nan 0.000 0.551 151 S N -1.377 114.332 115.700 0.015 0.000 2.465 151 S HA -0.090 4.380 4.470 0.000 0.000 0.241 151 S C 0.705 175.338 174.600 0.055 0.000 1.000 151 S CA 0.766 58.989 58.200 0.038 0.000 0.964 151 S CB -0.363 62.856 63.200 0.032 0.000 0.763 151 S HN 0.523 nan 8.310 nan 0.000 0.512 152 K N 0.953 121.382 120.400 0.049 0.000 2.402 152 K HA 0.315 4.635 4.320 0.000 0.000 0.204 152 K C 0.309 176.951 176.600 0.071 0.000 1.056 152 K CA 0.421 56.748 56.287 0.066 0.000 1.069 152 K CB 0.964 33.491 32.500 0.046 0.000 0.888 152 K HN 0.604 nan 8.250 nan 0.000 0.546 153 S N -1.309 114.411 115.700 0.034 0.000 2.611 153 S HA 0.581 5.051 4.470 0.000 0.000 0.268 153 S C -1.341 173.176 174.600 -0.139 0.000 1.156 153 S CA -0.831 57.367 58.200 -0.003 0.000 0.817 153 S CB 2.234 65.450 63.200 0.027 0.000 1.122 153 S HN -0.135 nan 8.310 nan 0.000 0.466 154 V N 0.714 120.481 119.914 -0.245 0.000 2.891 154 V HA 0.631 4.751 4.120 0.000 0.000 0.304 154 V C -2.160 173.606 176.094 -0.545 0.000 1.171 154 V CA -0.175 61.772 62.300 -0.588 0.000 0.943 154 V CB 1.943 33.166 31.823 -1.000 0.000 1.037 154 V HN 1.045 nan 8.190 nan 0.000 0.427 155 Q N 6.514 125.986 119.800 -0.546 0.000 2.292 155 Q HA 0.462 4.802 4.340 0.000 0.000 0.270 155 Q C -1.465 174.337 176.000 -0.329 0.000 1.024 155 Q CA -0.459 55.157 55.803 -0.312 0.000 0.768 155 Q CB 2.461 31.128 28.738 -0.119 0.000 1.250 155 Q HN 0.723 nan 8.270 nan 0.000 0.447 156 W N 0.911 122.123 121.300 -0.147 0.000 2.509 156 W HA 0.677 5.337 4.660 0.000 0.000 0.351 156 W C 0.240 176.711 176.519 -0.080 0.000 1.107 156 W CA -0.759 56.528 57.345 -0.097 0.000 1.264 156 W CB 2.045 31.410 29.460 -0.159 0.000 1.312 156 W HN 0.750 nan 8.180 nan 0.000 0.608 157 G N 2.043 110.991 108.800 0.247 0.000 2.683 157 G HA2 0.596 4.556 3.960 0.000 0.000 0.299 157 G HA3 0.596 4.556 3.960 0.000 0.000 0.299 157 G C -1.791 173.203 174.900 0.157 0.000 1.432 157 G CA -0.600 44.590 45.100 0.150 0.000 0.978 157 G HN 0.214 nan 8.290 nan 0.000 0.513 158 I N 2.597 123.215 120.570 0.081 0.000 2.428 158 I HA 0.303 4.473 4.170 0.000 0.000 0.279 158 I C 0.341 176.551 176.117 0.156 0.000 1.040 158 I CA -0.665 60.667 61.300 0.054 0.000 1.171 158 I CB 1.259 39.090 38.000 -0.282 0.000 1.312 158 I HN 0.515 nan 8.210 nan 0.000 0.470 159 K N 4.125 124.577 120.400 0.088 0.000 2.221 159 K HA 0.931 5.251 4.320 0.000 0.000 0.243 159 K C -0.266 175.951 176.600 -0.638 0.000 0.968 159 K CA -0.983 55.168 56.287 -0.227 0.000 0.846 159 K CB 1.719 34.034 32.500 -0.309 0.000 1.141 159 K HN 0.344 nan 8.250 nan 0.000 0.434 160 A N 1.697 123.707 122.820 -1.350 0.000 2.566 160 A HA -0.053 4.267 4.320 0.000 0.000 0.245 160 A C 0.213 177.468 177.584 -0.548 0.000 1.056 160 A CA 0.187 51.467 52.037 -1.261 0.000 0.757 160 A CB -0.454 18.221 19.000 -0.541 0.000 0.979 160 A HN 0.971 nan 8.150 nan 0.000 0.508 161 N N 0.835 119.295 118.700 -0.400 0.000 2.905 161 N HA 0.134 4.874 4.740 0.000 0.000 0.237 161 N C -0.061 175.411 175.510 -0.063 0.000 1.017 161 N CA 1.043 53.994 53.050 -0.165 0.000 1.127 161 N CB 0.804 39.205 38.487 -0.144 0.000 1.608 161 N HN 0.557 nan 8.380 nan 0.000 0.522 162 S N -0.805 114.754 115.700 -0.235 0.000 2.548 162 S HA 0.646 5.116 4.470 0.000 0.000 0.276 162 S C -1.852 172.559 174.600 -0.316 0.000 1.129 162 S CA -0.591 57.551 58.200 -0.096 0.000 0.931 162 S CB 0.155 63.320 63.200 -0.060 0.000 1.068 162 S HN 0.155 nan 8.310 nan 0.000 0.480 163 F N 2.677 122.606 119.950 -0.035 0.000 2.611 163 F HA 0.725 5.252 4.527 0.000 0.000 0.324 163 F C 0.288 176.089 175.800 0.002 0.000 1.061 163 F CA -0.802 57.191 58.000 -0.012 0.000 0.954 163 F CB 1.250 40.216 39.000 -0.057 0.000 1.301 163 F HN 0.389 nan 8.300 nan 0.000 0.482 169 K N 1.430 121.857 120.400 0.046 0.000 2.211 169 K HA 0.880 5.200 4.320 0.000 0.000 0.275 169 K C 0.284 176.919 176.600 0.058 0.000 1.024 169 K CA -0.139 56.185 56.287 0.062 0.000 0.887 169 K CB 0.922 33.453 32.500 0.051 0.000 1.084 169 K HN 1.148 nan 8.250 nan 0.000 0.463 170 M N 0.025 119.675 119.600 0.083 0.000 2.619 170 M HA 0.614 5.094 4.480 0.000 0.000 0.297 170 M C 0.166 176.541 176.300 0.126 0.000 1.229 170 M CA -0.924 54.413 55.300 0.061 0.000 0.860 170 M CB 2.184 34.776 32.600 -0.014 0.000 1.741 170 M HN 0.499 nan 8.290 nan 0.000 0.462 171 S N 0.163 115.923 115.700 0.100 0.000 2.669 171 S HA 0.513 4.983 4.470 0.000 0.000 0.270 171 S C 1.024 175.704 174.600 0.133 0.000 1.225 171 S CA -0.180 58.111 58.200 0.151 0.000 0.991 171 S CB 1.049 64.340 63.200 0.152 0.000 0.987 171 S HN 0.985 nan 8.310 nan 0.000 0.552 172 G N -0.684 108.223 108.800 0.177 0.000 2.708 172 G HA2 -0.052 3.908 3.960 0.000 0.000 0.210 172 G HA3 -0.052 3.908 3.960 0.000 0.000 0.210 172 G C 0.990 175.933 174.900 0.070 0.000 1.141 172 G CA 0.245 45.422 45.100 0.129 0.000 0.788 172 G HN 0.875 nan 8.290 nan 0.000 0.531 173 H N -0.525 118.637 119.070 0.154 0.000 2.705 173 H HA 0.082 4.638 4.556 0.000 0.000 0.269 173 H C 0.022 175.345 175.328 -0.008 0.000 0.998 173 H CA -0.348 55.718 56.048 0.030 0.000 1.193 173 H CB 0.649 30.375 29.762 -0.059 0.000 1.485 173 H HN 0.256 nan 8.280 nan 0.000 0.521 174 D N 2.431 122.872 120.400 0.068 0.000 2.434 174 D HA -0.028 4.612 4.640 0.000 0.000 0.252 174 D C -1.581 174.716 176.300 -0.005 0.000 1.185 174 D CA -1.406 52.600 54.000 0.010 0.000 0.886 174 D CB 1.760 42.535 40.800 -0.042 0.000 1.148 174 D HN 0.090 nan 8.370 nan 0.000 0.483 175 P HA -0.105 nan 4.420 nan 0.000 0.217 175 P C 0.677 177.996 177.300 0.032 0.000 1.148 175 P CA 0.878 64.006 63.100 0.046 0.000 0.828 175 P CB 0.284 32.011 31.700 0.045 0.000 0.783 176 N N -0.800 117.894 118.700 -0.011 0.000 2.383 176 N HA 0.020 4.760 4.740 0.000 0.000 0.192 176 N C 0.399 175.849 175.510 -0.100 0.000 1.141 176 N CA -0.102 52.932 53.050 -0.028 0.000 0.851 176 N CB -0.255 38.217 38.487 -0.026 0.000 0.976 176 N HN 0.142 nan 8.380 nan 0.000 0.465 177 L N 1.065 122.160 121.223 -0.214 0.000 2.499 177 L HA -0.033 4.307 4.340 0.000 0.000 0.273 177 L C 0.185 176.787 176.870 -0.447 0.000 1.195 177 L CA 0.692 55.203 54.840 -0.549 0.000 0.882 177 L CB -0.516 40.978 42.059 -0.942 0.000 1.133 177 L HN 0.121 nan 8.230 nan 0.000 0.483 178 F N 1.803 121.616 119.950 -0.228 0.000 2.748 178 F HA -0.236 4.291 4.527 0.000 0.000 0.370 178 F C 0.708 176.522 175.800 0.024 0.000 0.620 178 F CA 0.636 58.551 58.000 -0.142 0.000 1.233 178 F CB -2.569 36.263 39.000 -0.280 0.000 1.708 178 F HN 0.257 nan 8.300 nan 0.000 0.298 179 V N 1.090 121.064 119.914 0.100 0.000 2.540 179 V HA 0.394 4.514 4.120 0.000 0.000 0.297 179 V C 1.435 177.329 176.094 -0.333 0.000 1.024 179 V CA 0.513 62.752 62.300 -0.101 0.000 1.105 179 V CB 0.469 32.223 31.823 -0.115 0.000 0.938 179 V HN 0.446 nan 8.190 nan 0.000 0.482 180 G N 3.499 112.001 108.800 -0.497 0.000 2.485 180 G HA2 0.255 4.215 3.960 0.000 0.000 0.260 180 G HA3 0.255 4.215 3.960 0.000 0.000 0.260 180 G C -0.258 174.172 174.900 -0.784 0.000 1.459 180 G CA -0.124 44.533 45.100 -0.738 0.000 1.060 180 G HN 0.747 nan 8.290 nan 0.000 0.546 181 Y N -1.538 118.709 120.300 -0.088 0.000 2.707 181 Y HA 0.410 4.960 4.550 0.000 0.000 0.249 181 Y C 0.443 176.292 175.900 -0.084 0.000 1.166 181 Y CA -0.415 57.638 58.100 -0.080 0.000 1.184 181 Y CB 0.651 39.093 38.460 -0.030 0.000 1.240 181 Y HN 0.082 nan 8.280 nan 0.000 0.547 182 K N 2.580 122.972 120.400 -0.012 0.000 2.606 182 K HA 0.237 4.557 4.320 0.000 0.000 0.196 182 K C -2.316 174.227 176.600 -0.095 0.000 1.048 182 K CA -1.527 54.770 56.287 0.017 0.000 1.017 182 K CB 1.112 33.677 32.500 0.107 0.000 1.413 182 K HN -0.078 nan 8.250 nan 0.000 0.568 183 P HA -0.163 nan 4.420 nan 0.000 0.225 183 P C 0.270 177.379 177.300 -0.318 0.000 1.148 183 P CA 1.139 63.903 63.100 -0.560 0.000 0.779 183 P CB 0.159 31.450 31.700 -0.683 0.000 0.780 184 Y N -0.713 119.642 120.300 0.092 0.000 2.449 184 Y HA 0.231 4.781 4.550 0.000 0.000 0.254 184 Y C 1.820 177.808 175.900 0.147 0.000 1.140 184 Y CA -0.352 57.816 58.100 0.114 0.000 1.272 184 Y CB -0.513 37.984 38.460 0.062 0.000 1.114 184 Y HN -0.096 nan 8.280 nan 0.000 0.525 185 S N 0.291 116.169 115.700 0.296 0.000 2.584 185 S HA 0.015 4.485 4.470 0.000 0.000 0.270 185 S C 1.046 175.735 174.600 0.148 0.000 1.346 185 S CA -0.157 58.168 58.200 0.208 0.000 1.018 185 S CB 0.835 64.144 63.200 0.182 0.000 0.899 185 S HN 0.478 nan 8.310 nan 0.000 0.542 186 Q N 0.825 120.668 119.800 0.071 0.000 2.281 186 Q HA 0.166 4.506 4.340 0.000 0.000 0.215 186 Q C -0.214 175.766 176.000 -0.034 0.000 0.867 186 Q CA -0.203 55.607 55.803 0.013 0.000 0.940 186 Q CB 0.142 28.902 28.738 0.037 0.000 1.111 186 Q HN 0.538 nan 8.270 nan 0.000 0.513 187 N N 2.458 121.151 118.700 -0.013 0.000 2.408 187 N HA 0.051 4.791 4.740 0.000 0.000 0.257 187 N C -1.765 173.716 175.510 -0.047 0.000 1.064 187 N CA -1.703 51.341 53.050 -0.011 0.000 0.952 187 N CB 1.340 39.835 38.487 0.014 0.000 1.093 187 N HN -0.057 nan 8.380 nan 0.000 0.490 188 P HA -0.181 nan 4.420 nan 0.000 0.217 188 P C 1.110 178.507 177.300 0.161 0.000 1.148 188 P CA 0.952 64.062 63.100 0.017 0.000 0.828 188 P CB 0.493 32.264 31.700 0.119 0.000 0.783 189 R N 0.817 121.327 120.500 0.018 0.000 2.120 189 R HA -0.114 4.226 4.340 0.000 0.000 0.234 189 R C 1.749 178.019 176.300 -0.051 0.000 1.123 189 R CA 1.595 57.553 56.100 -0.235 0.000 0.975 189 R CB -1.362 28.748 30.300 -0.317 0.000 0.866 189 R HN 0.050 nan 8.270 nan 0.000 0.446 190 D N -0.895 119.528 120.400 0.039 0.000 2.350 190 D HA -0.148 4.492 4.640 0.000 0.000 0.216 190 D C 0.855 177.242 176.300 0.145 0.000 0.968 190 D CA 0.918 54.972 54.000 0.091 0.000 0.894 190 D CB -0.048 40.822 40.800 0.116 0.000 0.909 190 D HN 0.440 nan 8.370 nan 0.000 0.520 191 Y N -1.054 119.157 120.300 -0.148 0.000 2.529 191 Y HA 0.042 4.592 4.550 0.000 0.000 0.290 191 Y C 0.202 175.567 175.900 -0.891 0.000 1.177 191 Y CA -0.301 57.510 58.100 -0.481 0.000 1.305 191 Y CB 0.222 38.331 38.460 -0.585 0.000 1.047 191 Y HN -0.199 nan 8.280 nan 0.000 0.522 192 F N -1.571 118.401 119.950 0.036 0.000 2.620 192 F HA 0.384 4.911 4.527 0.000 0.000 0.320 192 F C -0.107 175.615 175.800 -0.129 0.000 1.069 192 F CA -2.022 55.959 58.000 -0.031 0.000 0.953 192 F CB 0.634 39.709 39.000 0.125 0.000 1.322 192 F HN -0.437 nan 8.300 nan 0.000 0.479 193 V N 0.715 120.648 119.914 0.033 0.000 2.901 193 V HA 0.250 4.370 4.120 0.000 0.000 0.307 193 V C -2.268 173.862 176.094 0.060 0.000 1.084 193 V CA -1.286 61.015 62.300 0.001 0.000 1.184 193 V CB -0.291 31.578 31.823 0.078 0.000 0.941 193 V HN 0.564 nan 8.190 nan 0.000 0.493 194 P HA 0.167 nan 4.420 nan 0.000 0.272 194 P C 0.040 177.363 177.300 0.038 0.000 1.230 194 P CA -0.075 63.056 63.100 0.052 0.000 0.788 194 P CB 0.729 32.477 31.700 0.079 0.000 0.949 195 D N 0.981 121.377 120.400 -0.007 0.000 2.133 195 D HA -0.212 4.428 4.640 0.000 0.000 0.195 195 D C 1.538 177.833 176.300 -0.008 0.000 0.997 195 D CA 1.940 55.917 54.000 -0.037 0.000 0.840 195 D CB -0.982 39.721 40.800 -0.162 0.000 0.947 195 D HN 0.611 nan 8.370 nan 0.000 0.452 196 N N 0.410 119.110 118.700 -0.001 0.000 2.519 196 N HA -0.153 4.587 4.740 0.000 0.000 0.186 196 N C 1.035 176.610 175.510 0.108 0.000 1.062 196 N CA 0.942 54.016 53.050 0.041 0.000 0.910 196 N CB -0.172 38.335 38.487 0.033 0.000 0.958 196 N HN 0.204 nan 8.380 nan 0.000 0.445 197 E N -0.583 119.694 120.200 0.129 0.000 2.481 197 E HA 0.229 4.579 4.350 0.000 0.000 0.198 197 E C -0.365 176.366 176.600 0.218 0.000 1.027 197 E CA -0.184 56.322 56.400 0.176 0.000 0.900 197 E CB 0.409 30.225 29.700 0.193 0.000 0.993 197 E HN 0.387 nan 8.360 nan 0.000 0.482 198 L N 2.485 123.829 121.223 0.200 0.000 2.325 198 L HA 0.427 4.767 4.340 0.000 0.000 0.278 198 L C -2.195 174.864 176.870 0.314 0.000 1.023 198 L CA -2.342 52.616 54.840 0.196 0.000 0.811 198 L CB 1.177 43.261 42.059 0.041 0.000 1.249 198 L HN -0.157 nan 8.230 nan 0.000 0.431 199 P HA 0.206 nan 4.420 nan 0.000 0.274 199 P C -2.426 174.852 177.300 -0.036 0.000 1.246 199 P CA -1.618 61.612 63.100 0.217 0.000 0.795 199 P CB 0.527 32.404 31.700 0.295 0.000 1.006 200 P HA -0.111 nan 4.420 nan 0.000 0.216 200 P C 1.678 178.771 177.300 -0.346 0.000 1.153 200 P CA 1.491 64.288 63.100 -0.505 0.000 0.858 200 P CB -0.191 31.427 31.700 -0.136 0.000 0.789 201 L N -1.752 119.369 121.223 -0.169 0.000 2.450 201 L HA -0.101 4.239 4.340 0.000 0.000 0.224 201 L C 1.902 178.806 176.870 0.057 0.000 1.149 201 L CA 1.131 55.877 54.840 -0.156 0.000 0.816 201 L CB -0.584 41.132 42.059 -0.571 0.000 0.932 201 L HN -0.020 nan 8.230 nan 0.000 0.449 202 V N -1.054 118.887 119.914 0.045 0.000 2.690 202 V HA -0.140 3.980 4.120 0.000 0.000 0.240 202 V C 2.152 178.292 176.094 0.076 0.000 1.078 202 V CA 1.167 63.537 62.300 0.116 0.000 1.102 202 V CB -0.344 31.493 31.823 0.024 0.000 0.800 202 V HN 0.546 nan 8.190 nan 0.000 0.479 203 H N -0.913 118.210 119.070 0.089 0.000 2.548 203 H HA 0.199 4.755 4.556 0.000 0.000 0.268 203 H C 1.645 177.053 175.328 0.133 0.000 0.975 203 H CA 1.311 57.416 56.048 0.094 0.000 1.195 203 H CB 0.015 29.820 29.762 0.072 0.000 1.397 203 H HN 0.327 nan 8.280 nan 0.000 0.572 204 S N -1.700 114.066 115.700 0.111 0.000 3.597 204 S HA 0.626 5.096 4.470 0.000 0.000 0.206 204 S C 0.836 175.603 174.600 0.278 0.000 0.948 204 S CA 0.004 58.364 58.200 0.266 0.000 0.863 204 S CB 0.974 64.332 63.200 0.265 0.000 1.015 204 S HN 0.812 nan 8.310 nan 0.000 0.616 205 G N 0.988 109.881 108.800 0.155 0.000 2.333 205 G HA2 0.388 4.348 3.960 0.000 0.000 0.288 205 G HA3 0.388 4.348 3.960 0.000 0.000 0.288 205 G C -2.352 172.408 174.900 -0.233 0.000 1.286 205 G CA -0.731 44.315 45.100 -0.090 0.000 0.865 205 G HN 0.252 nan 8.290 nan 0.000 0.506 206 F N 0.982 120.407 119.950 -0.875 0.000 2.495 206 F HA 0.751 5.278 4.527 0.000 0.000 0.327 206 F C -0.583 174.950 175.800 -0.445 0.000 1.103 206 F CA -1.855 55.639 58.000 -0.842 0.000 0.949 206 F CB 2.106 40.132 39.000 -1.624 0.000 1.142 206 F HN 0.264 nan 8.300 nan 0.000 0.457 207 N N 7.195 125.497 118.700 -0.663 0.000 2.817 207 N HA 0.329 5.069 4.740 0.000 0.000 0.234 207 N C -2.694 172.215 175.510 -1.002 0.000 1.066 207 N CA -1.532 51.228 53.050 -0.483 0.000 0.926 207 N CB 0.878 39.286 38.487 -0.131 0.000 1.176 207 N HN 0.277 nan 8.380 nan 0.000 0.506 208 P HA 0.051 nan 4.420 nan 0.000 0.269 208 P C -0.607 176.433 177.300 -0.433 0.000 1.215 208 P CA -0.117 62.373 63.100 -1.016 0.000 0.780 208 P CB 1.184 32.457 31.700 -0.712 0.000 0.898 209 S N 2.031 117.494 115.700 -0.396 0.000 2.385 209 S HA 0.555 5.025 4.470 0.000 0.000 0.191 209 S C -1.488 172.855 174.600 -0.429 0.000 1.196 209 S CA -0.561 57.511 58.200 -0.215 0.000 1.178 209 S CB -0.812 62.333 63.200 -0.091 0.000 1.258 209 S HN 0.226 nan 8.310 nan 0.000 0.430 210 F N 2.758 122.542 119.950 -0.277 0.000 2.593 210 F HA 0.710 5.237 4.527 0.000 0.000 0.320 210 F C 0.112 175.799 175.800 -0.189 0.000 1.060 210 F CA -0.969 56.801 58.000 -0.383 0.000 0.940 210 F CB 1.699 40.203 39.000 -0.826 0.000 1.268 210 F HN 0.257 nan 8.300 nan 0.000 0.475 211 I N 1.480 122.112 120.570 0.103 0.000 2.647 211 I HA 0.724 4.894 4.170 0.000 0.000 0.295 211 I C -1.109 175.193 176.117 0.308 0.000 1.078 211 I CA -0.839 60.542 61.300 0.136 0.000 1.048 211 I CB 2.184 40.221 38.000 0.062 0.000 1.239 211 I HN 0.680 nan 8.210 nan 0.000 0.421 212 A N 3.555 126.491 122.820 0.194 0.000 2.398 212 A HA 0.813 5.133 4.320 0.000 0.000 0.301 212 A C -0.808 176.794 177.584 0.029 0.000 1.041 212 A CA -0.455 51.707 52.037 0.208 0.000 0.711 212 A CB 1.641 20.766 19.000 0.209 0.000 1.240 212 A HN 0.576 nan 8.150 nan 0.000 0.420 213 T N 1.882 116.427 114.554 -0.015 0.000 2.823 213 T HA 0.669 5.019 4.350 0.000 0.000 0.279 213 T C -0.183 174.450 174.700 -0.113 0.000 0.998 213 T CA -0.349 61.648 62.100 -0.171 0.000 0.994 213 T CB 1.247 69.835 68.868 -0.465 0.000 0.960 213 T HN 1.574 nan 8.240 nan 0.000 0.448 214 V N 0.319 120.204 119.914 -0.049 0.000 3.007 214 V HA 0.961 5.081 4.120 0.000 0.000 0.311 214 V C -0.197 175.975 176.094 0.129 0.000 1.120 214 V CA -1.085 61.269 62.300 0.090 0.000 0.980 214 V CB 1.900 33.883 31.823 0.265 0.000 1.033 214 V HN 0.943 nan 8.190 nan 0.000 0.429 215 S N 1.896 117.664 115.700 0.114 0.000 2.681 215 S HA 0.715 5.185 4.470 0.000 0.000 0.299 215 S C -0.618 173.952 174.600 -0.050 0.000 1.113 215 S CA -0.475 57.763 58.200 0.065 0.000 1.013 215 S CB 1.544 64.798 63.200 0.091 0.000 1.076 215 S HN 1.499 nan 8.310 nan 0.000 0.534 216 H N -0.083 118.748 119.070 -0.399 0.000 3.096 216 H HA 0.412 4.968 4.556 0.000 0.000 0.335 216 H C -0.524 174.516 175.328 -0.479 0.000 0.990 216 H CA 0.153 55.838 56.048 -0.605 0.000 1.393 216 H CB 1.108 29.957 29.762 -1.521 0.000 1.742 216 H HN 1.015 nan 8.280 nan 0.000 0.501 217 E N 4.843 124.590 120.200 -0.756 0.000 2.417 217 E HA 0.098 4.448 4.350 0.000 0.000 0.261 217 E C -0.220 175.988 176.600 -0.655 0.000 1.000 217 E CA -0.232 55.833 56.400 -0.559 0.000 0.919 217 E CB 0.240 29.709 29.700 -0.385 0.000 0.955 217 E HN 0.602 nan 8.360 nan 0.000 0.455 218 K N 1.352 121.547 120.400 -0.341 0.000 2.355 218 K HA 0.451 4.771 4.320 0.000 0.000 0.270 218 K C 1.020 177.541 176.600 -0.131 0.000 1.003 218 K CA 0.610 56.791 56.287 -0.177 0.000 0.957 218 K CB 0.749 33.190 32.500 -0.098 0.000 0.939 218 K HN 1.174 nan 8.250 nan 0.000 0.482 222 D N -0.070 120.446 120.400 0.194 0.000 2.350 222 D HA 0.180 4.820 4.640 0.000 0.000 0.213 222 D C 1.418 177.842 176.300 0.208 0.000 1.031 222 D CA 1.278 55.399 54.000 0.201 0.000 0.861 222 D CB 0.784 41.643 40.800 0.098 0.000 0.926 222 D HN 0.657 nan 8.370 nan 0.000 0.520 223 T N -2.743 111.923 114.554 0.187 0.000 2.906 223 T HA 0.755 5.105 4.350 0.000 0.000 0.295 223 T C -0.345 174.441 174.700 0.144 0.000 1.061 223 T CA -0.757 61.389 62.100 0.075 0.000 1.000 223 T CB 2.444 71.313 68.868 0.002 0.000 1.103 223 T HN -0.255 nan 8.240 nan 0.000 0.486 224 S N 0.650 116.371 115.700 0.035 0.000 2.540 224 S HA 0.468 4.938 4.470 0.000 0.000 0.275 224 S C -1.160 173.341 174.600 -0.167 0.000 1.123 224 S CA -0.930 57.268 58.200 -0.004 0.000 0.907 224 S CB 1.794 65.097 63.200 0.172 0.000 1.081 224 S HN 0.795 nan 8.310 nan 0.000 0.476 225 E N 1.280 121.338 120.200 -0.237 0.000 2.175 225 E HA 0.463 4.813 4.350 0.000 0.000 0.278 225 E C -1.456 174.958 176.600 -0.310 0.000 0.969 225 E CA -0.310 55.997 56.400 -0.154 0.000 0.796 225 E CB 1.087 30.739 29.700 -0.080 0.000 1.104 225 E HN 0.381 nan 8.360 nan 0.000 0.395 226 F N 1.447 121.473 119.950 0.125 0.000 2.493 226 F HA 0.244 4.771 4.527 0.000 0.000 0.329 226 F C 0.265 176.177 175.800 0.186 0.000 1.126 226 F CA -0.691 57.404 58.000 0.158 0.000 0.937 226 F CB 1.789 40.901 39.000 0.187 0.000 1.146 226 F HN 0.336 nan 8.300 nan 0.000 0.442 227 E N 4.251 124.617 120.200 0.278 0.000 2.092 227 E HA 0.497 4.847 4.350 0.000 0.000 0.271 227 E C -1.013 175.696 176.600 0.181 0.000 0.919 227 E CA -0.308 56.197 56.400 0.174 0.000 0.760 227 E CB 0.905 30.644 29.700 0.065 0.000 1.106 227 E HN 0.497 nan 8.360 nan 0.000 0.408 228 I N 3.566 124.252 120.570 0.193 0.000 2.354 228 I HA 0.249 4.419 4.170 0.000 0.000 0.292 228 I C -0.274 175.863 176.117 0.034 0.000 0.989 228 I CA -0.452 60.934 61.300 0.143 0.000 1.188 228 I CB 1.918 40.011 38.000 0.155 0.000 1.342 228 I HN 0.377 nan 8.210 nan 0.000 0.457 229 T N 5.471 120.084 114.554 0.098 0.000 2.779 229 T HA 0.506 4.856 4.350 0.000 0.000 0.280 229 T C -1.019 173.870 174.700 0.314 0.000 0.987 229 T CA -0.425 61.721 62.100 0.078 0.000 0.966 229 T CB 0.758 69.631 68.868 0.009 0.000 0.933 229 T HN 0.128 nan 8.240 nan 0.000 0.442 230 Y N 1.405 121.672 120.300 -0.055 0.000 2.361 230 Y HA 0.734 5.284 4.550 0.000 0.000 0.337 230 Y C 0.573 176.480 175.900 0.013 0.000 0.965 230 Y CA -0.951 57.154 58.100 0.008 0.000 1.091 230 Y CB 2.076 40.576 38.460 0.067 0.000 1.182 230 Y HN 0.943 nan 8.280 nan 0.000 0.450 231 G N 2.639 111.529 108.800 0.149 0.000 2.561 231 G HA2 0.748 4.708 3.960 0.000 0.000 0.310 231 G HA3 0.748 4.708 3.960 0.000 0.000 0.310 231 G C -1.618 173.320 174.900 0.062 0.000 1.292 231 G CA -1.169 43.983 45.100 0.088 0.000 0.811 231 G HN 0.391 nan 8.290 nan 0.000 0.482 232 R N -0.546 119.951 120.500 -0.006 0.000 2.740 232 R HA 0.510 4.850 4.340 0.000 0.000 0.273 232 R C -1.639 174.609 176.300 -0.086 0.000 0.998 232 R CA -0.991 55.027 56.100 -0.137 0.000 0.900 232 R CB 2.024 32.201 30.300 -0.206 0.000 1.223 232 R HN 0.363 nan 8.270 nan 0.000 0.466 233 N N 1.880 120.508 118.700 -0.120 0.000 2.446 233 N HA 0.352 5.092 4.740 0.000 0.000 0.265 233 N C -0.902 174.537 175.510 -0.118 0.000 0.975 233 N CA -0.407 52.601 53.050 -0.071 0.000 0.928 233 N CB 1.277 39.743 38.487 -0.034 0.000 1.160 233 N HN 0.321 nan 8.380 nan 0.000 0.495 234 M N 0.924 120.475 119.600 -0.083 0.000 2.300 234 M HA 0.405 4.885 4.480 0.000 0.000 0.348 234 M C -0.381 175.801 176.300 -0.197 0.000 1.151 234 M CA -0.604 54.607 55.300 -0.148 0.000 1.046 234 M CB 1.133 33.688 32.600 -0.075 0.000 1.647 234 M HN 0.264 nan 8.290 nan 0.000 0.451 235 D N 1.115 121.212 120.400 -0.505 0.000 2.272 235 D HA 0.657 5.297 4.640 0.000 0.000 0.247 235 D C -0.966 175.103 176.300 -0.385 0.000 0.990 235 D CA -0.234 53.456 54.000 -0.516 0.000 0.931 235 D CB 2.168 42.499 40.800 -0.782 0.000 1.195 235 D HN 0.242 nan 8.370 nan 0.000 0.477 236 V N 1.307 121.138 119.914 -0.138 0.000 2.495 236 V HA 0.451 4.571 4.120 0.000 0.000 0.298 236 V C -0.204 175.882 176.094 -0.013 0.000 1.031 236 V CA -0.491 61.777 62.300 -0.054 0.000 0.871 236 V CB 2.003 33.796 31.823 -0.050 0.000 0.988 236 V HN 0.537 nan 8.190 nan 0.000 0.432 237 T N 4.079 118.700 114.554 0.113 0.000 2.772 237 T HA 0.466 4.816 4.350 0.000 0.000 0.288 237 T C -0.572 174.251 174.700 0.205 0.000 0.994 237 T CA -0.298 61.938 62.100 0.227 0.000 0.951 237 T CB 0.205 69.343 68.868 0.451 0.000 0.933 237 T HN 0.687 nan 8.240 nan 0.000 0.447 238 H N 1.341 120.585 119.070 0.290 0.000 2.517 238 H HA 0.600 5.156 4.556 0.000 0.000 0.317 238 H C 0.031 175.488 175.328 0.216 0.000 1.080 238 H CA -0.662 55.540 56.048 0.256 0.000 1.301 238 H CB 0.983 30.825 29.762 0.134 0.000 1.425 238 H HN 0.721 nan 8.280 nan 0.000 0.471 239 A N 3.458 126.480 122.820 0.336 0.000 2.271 239 A HA 0.437 4.758 4.320 0.000 0.000 0.317 239 A C -0.296 177.315 177.584 0.045 0.000 1.245 239 A CA -0.666 51.401 52.037 0.050 0.000 0.857 239 A CB 0.556 19.357 19.000 -0.331 0.000 1.175 239 A HN 0.689 nan 8.150 nan 0.000 0.512 240 T N 2.479 116.998 114.554 -0.058 0.000 2.797 240 T HA 0.374 4.724 4.350 0.000 0.000 0.279 240 T C 0.263 174.867 174.700 -0.161 0.000 0.991 240 T CA -0.502 61.545 62.100 -0.089 0.000 0.979 240 T CB 0.930 69.742 68.868 -0.092 0.000 0.943 240 T HN 0.706 nan 8.240 nan 0.000 0.444 241 R N 2.967 123.404 120.500 -0.104 0.000 2.489 241 R HA 0.201 4.541 4.340 0.000 0.000 0.287 241 R C -0.503 175.657 176.300 -0.233 0.000 1.053 241 R CA -0.205 55.758 56.100 -0.228 0.000 1.036 241 R CB 0.356 30.589 30.300 -0.111 0.000 0.966 241 R HN 0.423 nan 8.270 nan 0.000 0.432 242 R N 2.711 122.907 120.500 -0.507 0.000 2.637 242 R HA 0.361 4.701 4.340 0.000 0.000 0.291 242 R C -0.960 175.000 176.300 -0.567 0.000 0.963 242 R CA -0.708 55.038 56.100 -0.591 0.000 0.901 242 R CB 2.295 31.983 30.300 -1.020 0.000 1.160 242 R HN 0.609 nan 8.270 nan 0.000 0.457 243 T N 1.530 115.910 114.554 -0.290 0.000 2.906 243 T HA 0.192 4.542 4.350 0.000 0.000 0.302 243 T C 0.416 175.089 174.700 -0.044 0.000 1.002 243 T CA -0.670 61.346 62.100 -0.139 0.000 0.988 243 T CB 1.560 70.389 68.868 -0.064 0.000 0.972 243 T HN 0.679 nan 8.240 nan 0.000 0.447 248 N N 0.394 119.154 118.700 0.100 0.000 2.503 248 N HA 0.593 5.333 4.740 0.000 0.000 0.267 248 N C -0.256 175.333 175.510 0.130 0.000 1.214 248 N CA -0.017 53.113 53.050 0.133 0.000 0.959 248 N CB 1.444 40.004 38.487 0.121 0.000 1.142 248 N HN -0.013 nan 8.380 nan 0.000 0.455 249 S N -0.188 115.576 115.700 0.106 0.000 2.607 249 S HA 0.624 5.094 4.470 0.000 0.000 0.303 249 S C -1.313 173.259 174.600 -0.048 0.000 1.086 249 S CA -0.676 57.471 58.200 -0.089 0.000 0.995 249 S CB 0.656 63.657 63.200 -0.331 0.000 1.084 249 S HN 0.725 nan 8.310 nan 0.000 0.507 250 Y N -1.190 118.994 120.300 -0.193 0.000 2.689 250 Y HA 0.715 5.265 4.550 0.000 0.000 0.333 250 Y C -2.128 173.624 175.900 -0.247 0.000 1.208 250 Y CA -1.463 56.523 58.100 -0.190 0.000 1.055 250 Y CB 0.460 38.858 38.460 -0.103 0.000 1.304 250 Y HN 0.443 nan 8.280 nan 0.000 0.455 251 L N 2.059 123.232 121.223 -0.083 0.000 2.317 251 L HA 0.587 4.927 4.340 0.000 0.000 0.281 251 L C -0.522 176.335 176.870 -0.022 0.000 1.024 251 L CA -0.659 54.034 54.840 -0.245 0.000 0.810 251 L CB 1.934 43.711 42.059 -0.470 0.000 1.240 251 L HN 0.799 nan 8.230 nan 0.000 0.427 252 E N 1.232 121.394 120.200 -0.063 0.000 2.210 252 E HA 0.574 4.924 4.350 0.000 0.000 0.266 252 E C -0.617 175.984 176.600 0.002 0.000 0.883 252 E CA -0.644 55.775 56.400 0.032 0.000 0.761 252 E CB 1.946 31.693 29.700 0.078 0.000 1.156 252 E HN 0.677 nan 8.360 nan 0.000 0.412 253 G N 1.551 110.369 108.800 0.031 0.000 2.437 253 G HA2 0.528 4.488 3.960 0.000 0.000 0.319 253 G HA3 0.528 4.488 3.960 0.000 0.000 0.319 253 G C -0.851 174.105 174.900 0.094 0.000 1.158 253 G CA -0.346 44.800 45.100 0.078 0.000 0.899 253 G HN 0.531 nan 8.290 nan 0.000 0.502 254 S N -0.416 115.369 115.700 0.142 0.000 2.588 254 S HA 0.808 5.278 4.470 0.000 0.000 0.275 254 S C -0.820 173.877 174.600 0.162 0.000 1.130 254 S CA -1.048 57.233 58.200 0.135 0.000 0.855 254 S CB 2.671 65.954 63.200 0.137 0.000 1.116 254 S HN 0.857 nan 8.310 nan 0.000 0.472 255 R N 0.347 120.926 120.500 0.131 0.000 2.744 255 R HA 0.718 5.058 4.340 0.000 0.000 0.279 255 R C -1.753 174.599 176.300 0.087 0.000 0.977 255 R CA -0.686 55.484 56.100 0.117 0.000 0.906 255 R CB 1.345 31.727 30.300 0.137 0.000 1.197 255 R HN 0.834 nan 8.270 nan 0.000 0.463 256 I N 3.967 124.561 120.570 0.040 0.000 2.371 256 I HA 0.240 4.410 4.170 0.000 0.000 0.282 256 I C -0.492 175.616 176.117 -0.015 0.000 1.031 256 I CA -0.888 60.423 61.300 0.019 0.000 1.180 256 I CB 1.023 39.020 38.000 -0.005 0.000 1.336 256 I HN 0.665 nan 8.210 nan 0.000 0.467 257 H N 7.132 126.133 119.070 -0.116 0.000 2.629 257 H HA 0.198 4.754 4.556 0.000 0.000 0.357 257 H C 0.496 175.692 175.328 -0.220 0.000 1.121 257 H CA 0.360 56.284 56.048 -0.208 0.000 1.406 257 H CB 0.628 30.277 29.762 -0.188 0.000 1.456 257 H HN 0.477 nan 8.280 nan 0.000 0.579 258 N N 2.131 120.294 118.700 -0.894 0.000 2.714 258 N HA -0.216 4.524 4.740 0.000 0.000 0.252 258 N C 0.613 175.922 175.510 -0.336 0.000 1.014 258 N CA 0.801 53.494 53.050 -0.596 0.000 0.735 258 N CB -1.122 37.044 38.487 -0.535 0.000 0.924 258 N HN 0.739 nan 8.380 nan 0.000 0.540 259 A N -0.858 121.792 122.820 -0.283 0.000 1.898 259 A HA 0.036 4.356 4.320 0.000 0.000 0.216 259 A C 0.508 177.742 177.584 -0.584 0.000 1.181 259 A CA 1.113 52.936 52.037 -0.356 0.000 0.620 259 A CB 0.051 18.933 19.000 -0.198 0.000 0.819 259 A HN 0.244 nan 8.150 nan 0.000 0.442 260 F N -0.130 119.736 119.950 -0.140 0.000 2.646 260 F HA 0.439 4.966 4.527 0.000 0.000 0.364 260 F C -0.127 175.614 175.800 -0.098 0.000 1.137 260 F CA -1.192 56.753 58.000 -0.091 0.000 1.085 260 F CB 1.504 40.465 39.000 -0.066 0.000 1.331 260 F HN 0.076 nan 8.300 nan 0.000 0.472 261 V N 0.163 120.091 119.914 0.023 0.000 2.617 261 V HA 0.523 4.643 4.120 0.000 0.000 0.298 261 V C 0.437 176.543 176.094 0.020 0.000 1.048 261 V CA -1.089 61.204 62.300 -0.011 0.000 0.964 261 V CB 1.562 33.344 31.823 -0.067 0.000 1.004 261 V HN 0.795 nan 8.190 nan 0.000 0.466 262 N N 1.538 120.237 118.700 -0.001 0.000 2.738 262 N HA -0.146 4.594 4.740 0.000 0.000 0.249 262 N C -0.246 175.261 175.510 -0.004 0.000 1.047 262 N CA 0.609 53.649 53.050 -0.016 0.000 0.707 262 N CB -0.717 37.753 38.487 -0.028 0.000 0.937 262 N HN 0.785 nan 8.380 nan 0.000 0.545 263 R N 1.343 121.874 120.500 0.051 0.000 2.893 263 R HA 0.207 4.547 4.340 0.000 0.000 0.243 263 R C 0.143 176.412 176.300 -0.051 0.000 1.481 263 R CA -0.102 56.102 56.100 0.174 0.000 1.250 263 R CB -0.301 30.154 30.300 0.259 0.000 1.213 263 R HN 0.242 nan 8.270 nan 0.000 0.609 264 N N 1.346 119.776 118.700 -0.450 0.000 2.292 264 N HA 0.191 4.931 4.740 0.000 0.000 0.303 264 N C -0.944 173.936 175.510 -1.049 0.000 1.140 264 N CA -0.582 52.168 53.050 -0.500 0.000 0.788 264 N CB 1.856 40.194 38.487 -0.249 0.000 1.361 264 N HN 0.381 nan 8.380 nan 0.000 0.489 265 Y N 0.304 120.163 120.300 -0.735 0.000 2.335 265 Y HA 0.345 4.895 4.550 0.000 0.000 0.339 265 Y C -0.686 175.020 175.900 -0.323 0.000 0.987 265 Y CA -0.352 57.335 58.100 -0.689 0.000 1.140 265 Y CB 0.987 39.302 38.460 -0.241 0.000 1.173 265 Y HN 0.299 nan 8.280 nan 0.000 0.486 266 T N 6.386 120.703 114.554 -0.395 0.000 2.812 266 T HA 0.460 4.810 4.350 0.000 0.000 0.282 266 T C -1.064 173.380 174.700 -0.427 0.000 0.990 266 T CA -0.567 61.319 62.100 -0.358 0.000 0.960 266 T CB 1.304 70.062 68.868 -0.183 0.000 0.948 266 T HN 0.405 nan 8.240 nan 0.000 0.438 267 V N 3.648 123.293 119.914 -0.449 0.000 2.540 267 V HA 0.506 4.626 4.120 0.000 0.000 0.302 267 V C -0.025 175.858 176.094 -0.352 0.000 1.035 267 V CA -0.991 61.034 62.300 -0.457 0.000 0.873 267 V CB 1.938 33.364 31.823 -0.662 0.000 0.992 267 V HN 0.717 nan 8.190 nan 0.000 0.428 268 K N 4.001 124.207 120.400 -0.322 0.000 2.263 268 K HA 0.523 4.843 4.320 0.000 0.000 0.272 268 K C -1.633 174.820 176.600 -0.244 0.000 1.033 268 K CA -0.423 55.765 56.287 -0.164 0.000 0.884 268 K CB 0.683 33.129 32.500 -0.091 0.000 1.107 268 K HN 0.624 nan 8.250 nan 0.000 0.460 269 Y N 1.839 122.186 120.300 0.077 0.000 2.360 269 Y HA 0.227 4.777 4.550 0.000 0.000 0.337 269 Y C 0.071 175.999 175.900 0.046 0.000 1.039 269 Y CA -0.721 57.418 58.100 0.065 0.000 1.109 269 Y CB 1.608 40.157 38.460 0.149 0.000 1.201 269 Y HN 0.537 nan 8.280 nan 0.000 0.458 270 E N 3.396 123.655 120.200 0.098 0.000 2.145 270 E HA 0.555 4.905 4.350 0.000 0.000 0.270 270 E C -1.531 175.030 176.600 -0.065 0.000 0.906 270 E CA -0.913 55.495 56.400 0.014 0.000 0.761 270 E CB 1.349 31.032 29.700 -0.028 0.000 1.116 270 E HN 0.564 nan 8.360 nan 0.000 0.408 271 V N 2.311 122.157 119.914 -0.113 0.000 2.581 271 V HA 0.551 4.671 4.120 0.000 0.000 0.303 271 V C -0.476 175.378 176.094 -0.399 0.000 1.041 271 V CA -1.014 61.126 62.300 -0.267 0.000 0.907 271 V CB 1.735 33.361 31.823 -0.328 0.000 0.994 271 V HN 0.686 nan 8.190 nan 0.000 0.442 272 N N 2.913 121.379 118.700 -0.390 0.000 2.469 272 N HA 0.287 5.027 4.740 0.000 0.000 0.253 272 N C 0.070 175.263 175.510 -0.527 0.000 0.970 272 N CA -0.484 52.352 53.050 -0.357 0.000 0.940 272 N CB 1.405 39.765 38.487 -0.212 0.000 1.128 272 N HN 0.937 nan 8.380 nan 0.000 0.503 273 W N 3.225 124.350 121.300 -0.292 0.000 2.525 273 W HA -0.048 4.612 4.660 0.000 0.000 0.259 273 W C 2.213 178.438 176.519 -0.489 0.000 1.253 273 W CA 0.980 58.081 57.345 -0.406 0.000 1.262 273 W CB 0.025 29.297 29.460 -0.314 0.000 1.122 273 W HN 0.624 nan 8.180 nan 0.000 0.607 274 K N -0.453 119.875 120.400 -0.121 0.000 2.172 274 K HA 0.195 4.515 4.320 0.000 0.000 0.203 274 K C 1.887 178.505 176.600 0.030 0.000 1.040 274 K CA 1.490 57.767 56.287 -0.017 0.000 0.974 274 K CB -1.591 30.931 32.500 0.036 0.000 0.857 274 K HN 0.181 nan 8.250 nan 0.000 0.464 275 T N -0.681 113.838 114.554 -0.058 0.000 3.067 275 T HA 0.198 4.548 4.350 0.000 0.000 0.261 275 T C 0.983 175.669 174.700 -0.023 0.000 1.110 275 T CA 1.195 63.286 62.100 -0.015 0.000 1.113 275 T CB -0.293 68.542 68.868 -0.055 0.000 0.917 275 T HN 0.680 nan 8.240 nan 0.000 0.499 276 H N 0.433 119.242 119.070 -0.436 0.000 2.958 276 H HA -0.122 4.435 4.556 0.000 0.000 0.274 276 H C 0.343 175.431 175.328 -0.402 0.000 1.184 276 H CA 0.919 56.511 56.048 -0.759 0.000 1.143 276 H CB -1.906 27.422 29.762 -0.722 0.000 1.297 276 H HN 0.855 nan 8.280 nan 0.000 0.356 277 E N 0.902 120.983 120.200 -0.198 0.000 2.343 277 E HA 0.393 4.743 4.350 0.000 0.000 0.269 277 E C -0.246 176.264 176.600 -0.149 0.000 1.047 277 E CA -0.652 55.676 56.400 -0.121 0.000 0.874 277 E CB 0.676 30.321 29.700 -0.091 0.000 1.033 277 E HN 0.238 nan 8.360 nan 0.000 0.409 278 I N 2.484 122.974 120.570 -0.134 0.000 2.465 278 I HA 0.426 4.597 4.170 0.000 0.000 0.291 278 I C -0.119 175.936 176.117 -0.102 0.000 1.014 278 I CA -0.547 60.630 61.300 -0.205 0.000 1.093 278 I CB 0.605 38.381 38.000 -0.373 0.000 1.267 278 I HN 0.635 nan 8.210 nan 0.000 0.431 279 K N 4.963 125.319 120.400 -0.073 0.000 2.443 279 K HA 0.687 5.007 4.320 0.000 0.000 0.252 279 K C -1.033 175.557 176.600 -0.016 0.000 0.933 279 K CA -0.582 55.687 56.287 -0.030 0.000 0.792 279 K CB 1.754 34.231 32.500 -0.039 0.000 1.185 279 K HN 0.365 nan 8.250 nan 0.000 0.425 280 V N 4.981 124.881 119.914 -0.024 0.000 2.397 280 V HA 0.091 4.211 4.120 0.000 0.000 0.262 280 V C 1.029 177.069 176.094 -0.090 0.000 1.047 280 V CA -0.467 61.766 62.300 -0.111 0.000 1.003 280 V CB 0.816 32.584 31.823 -0.092 0.000 1.037 280 V HN 0.900 nan 8.190 nan 0.000 0.480 281 K N 3.318 123.653 120.400 -0.108 0.000 2.167 281 K HA 0.195 4.515 4.320 0.000 0.000 0.203 281 K C 0.884 177.429 176.600 -0.093 0.000 1.052 281 K CA 0.973 57.212 56.287 -0.080 0.000 0.956 281 K CB 0.308 32.768 32.500 -0.067 0.000 0.735 281 K HN 0.857 nan 8.250 nan 0.000 0.451 282 G N -0.087 108.640 108.800 -0.121 0.000 2.441 282 G HA2 0.440 4.400 3.960 0.000 0.000 0.294 282 G HA3 0.440 4.400 3.960 0.000 0.000 0.294 282 G C -1.863 172.976 174.900 -0.103 0.000 1.393 282 G CA -0.610 44.404 45.100 -0.144 0.000 0.796 282 G HN 0.375 nan 8.290 nan 0.000 0.494 283 H N -1.567 117.467 119.070 -0.061 0.000 2.969 283 H HA 0.652 5.208 4.556 0.000 0.000 0.304 283 H C -0.678 174.702 175.328 0.086 0.000 1.400 283 H CA -0.737 55.283 56.048 -0.046 0.000 1.182 283 H CB 0.542 30.295 29.762 -0.015 0.000 1.865 283 H HN 0.777 nan 8.280 nan 0.000 0.512 284 N N 0.000 118.929 118.700 0.382 0.000 1.763 284 N HA 0.000 4.740 4.740 0.000 0.000 0.220 284 N CA 0.000 53.296 53.050 0.410 0.000 0.885 284 N CB 0.000 38.648 38.487 0.269 0.000 1.341 284 N HN 0.000 nan 8.380 nan 0.000 0.667