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 1yn9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFPARWHNYL QCGQVIKDSN LICFKTPLRP ELFAYVTSEE DVWTAEQIVK DATA SEQUENCE QNPSIGAIID LTNTSKYYDG VHFLRAGLLY KKIQVPGQTL PPESIVQEFI DATA SEQUENCE DTVKEFTEKC PGMLVGVHCT HGINRTGYMV CRYLMHTLGI APQEAIDRFE DATA SEQUENCE KARGHKIERQ NYVQDLLI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.189 176.300 -0.184 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 F N 2.973 122.863 119.950 -0.101 0.000 2.371 2 F HA 0.520 5.053 4.527 0.010 0.000 0.329 2 F C -1.832 173.922 175.800 -0.078 0.000 1.107 2 F CA -1.449 56.426 58.000 -0.209 0.000 1.137 2 F CB 0.060 38.934 39.000 -0.210 0.000 1.214 2 F HN 0.020 nan 8.300 nan 0.000 0.536 3 P HA 0.125 nan 4.420 nan 0.000 0.269 3 P C -1.072 176.411 177.300 0.306 0.000 1.209 3 P CA -0.344 62.857 63.100 0.168 0.000 0.776 3 P CB 0.402 32.121 31.700 0.031 0.000 0.876 4 A N 4.017 127.017 122.820 0.300 0.000 2.567 4 A HA -0.013 4.313 4.320 0.011 0.000 0.240 4 A C 0.946 178.783 177.584 0.422 0.000 1.053 4 A CA 0.266 52.478 52.037 0.292 0.000 0.755 4 A CB -0.769 18.359 19.000 0.214 0.000 0.978 4 A HN 0.740 nan 8.150 nan 0.000 0.507 5 R N 0.098 120.793 120.500 0.325 0.000 3.922 5 R HA -0.256 4.090 4.340 0.011 0.000 0.447 5 R C 0.912 177.502 176.300 0.484 0.000 1.035 5 R CA 1.575 57.853 56.100 0.297 0.000 1.289 5 R CB -2.150 28.266 30.300 0.193 0.000 1.906 5 R HN 0.891 nan 8.270 nan 0.000 0.540 6 W N 1.746 123.228 121.300 0.303 0.000 2.342 6 W HA -0.147 4.519 4.660 0.010 0.000 0.297 6 W C 2.091 178.653 176.519 0.073 0.000 1.213 6 W CA 1.910 59.374 57.345 0.199 0.000 1.251 6 W CB -0.125 29.342 29.460 0.010 0.000 1.136 6 W HN 0.248 nan 8.180 nan 0.000 0.526 7 H N -0.181 119.075 119.070 0.312 0.000 2.559 7 H HA -0.005 4.558 4.556 0.011 0.000 0.273 7 H C 1.282 176.545 175.328 -0.110 0.000 1.000 7 H CA 1.138 57.218 56.048 0.054 0.000 1.195 7 H CB -0.386 29.385 29.762 0.016 0.000 1.368 7 H HN 0.243 nan 8.280 nan 0.000 0.592 8 N N 0.185 118.830 118.700 -0.092 0.000 2.494 8 N HA -0.064 4.682 4.740 0.011 0.000 0.182 8 N C -0.329 174.823 175.510 -0.597 0.000 1.076 8 N CA 0.412 53.228 53.050 -0.389 0.000 0.908 8 N CB 0.108 38.215 38.487 -0.634 0.000 0.967 8 N HN 0.323 nan 8.380 nan 0.000 0.449 9 Y N -0.098 120.082 120.300 -0.200 0.000 2.468 9 Y HA 0.417 4.974 4.550 0.011 0.000 0.342 9 Y C 0.451 176.252 175.900 -0.164 0.000 1.021 9 Y CA -1.130 56.789 58.100 -0.302 0.000 1.079 9 Y CB 1.383 39.569 38.460 -0.456 0.000 1.226 9 Y HN -0.245 nan 8.280 nan 0.000 0.460 10 L N 2.876 124.274 121.223 0.291 0.000 2.559 10 L HA -0.115 4.231 4.340 0.011 0.000 0.282 10 L C 1.336 178.088 176.870 -0.197 0.000 1.232 10 L CA 0.490 55.345 54.840 0.026 0.000 0.885 10 L CB 0.440 42.539 42.059 0.066 0.000 1.131 10 L HN 0.826 nan 8.230 nan 0.000 0.498 11 Q N 1.515 121.029 119.800 -0.477 0.000 2.077 11 Q HA -0.158 4.188 4.340 0.011 0.000 0.206 11 Q C 0.380 176.032 176.000 -0.579 0.000 0.989 11 Q CA 1.459 56.681 55.803 -0.969 0.000 0.853 11 Q CB 0.068 27.817 28.738 -1.648 0.000 0.907 11 Q HN 0.703 nan 8.270 nan 0.000 0.418 12 C N -0.536 118.586 119.300 -0.298 0.000 2.891 12 C HA 0.664 5.130 4.460 0.011 0.000 0.342 12 C C 0.436 175.447 174.990 0.035 0.000 1.126 12 C CA -0.853 58.181 59.018 0.026 0.000 1.322 12 C CB 0.892 28.676 27.740 0.073 0.000 1.763 12 C HN 0.512 nan 8.230 nan 0.000 0.491 13 G N 3.299 112.158 108.800 0.099 0.000 2.563 13 G HA2 0.500 4.466 3.960 0.011 0.000 0.283 13 G HA3 0.500 4.466 3.960 0.011 0.000 0.283 13 G C -0.605 174.320 174.900 0.041 0.000 1.309 13 G CA 0.006 45.121 45.100 0.025 0.000 1.022 13 G HN 0.824 nan 8.290 nan 0.000 0.501 14 Q N -1.268 118.536 119.800 0.006 0.000 2.199 14 Q HA 0.345 4.691 4.340 0.011 0.000 0.232 14 Q C 0.144 176.169 176.000 0.042 0.000 0.969 14 Q CA -0.760 55.056 55.803 0.021 0.000 0.925 14 Q CB 1.580 30.316 28.738 -0.002 0.000 1.198 14 Q HN 0.218 nan 8.270 nan 0.000 0.494 15 V N 1.859 121.804 119.914 0.051 0.000 2.599 15 V HA -0.005 4.121 4.120 0.011 0.000 0.300 15 V C 0.809 176.935 176.094 0.053 0.000 1.034 15 V CA 0.187 62.526 62.300 0.065 0.000 1.115 15 V CB -0.187 31.673 31.823 0.061 0.000 0.934 15 V HN 0.515 nan 8.190 nan 0.000 0.485 16 I N 4.726 125.340 120.570 0.072 0.000 2.648 16 I HA 0.078 4.254 4.170 0.011 0.000 0.284 16 I C 0.942 177.100 176.117 0.069 0.000 1.153 16 I CA 0.081 61.425 61.300 0.073 0.000 1.426 16 I CB 0.245 38.318 38.000 0.122 0.000 1.381 16 I HN 0.644 nan 8.210 nan 0.000 0.571 17 K N 6.204 126.636 120.400 0.055 0.000 2.530 17 K HA -0.122 4.204 4.320 0.011 0.000 0.280 17 K C -0.166 176.468 176.600 0.058 0.000 1.004 17 K CA 0.223 56.538 56.287 0.048 0.000 1.071 17 K CB 0.201 32.724 32.500 0.038 0.000 0.876 17 K HN 0.631 nan 8.250 nan 0.000 0.487 18 D N 1.178 121.608 120.400 0.050 0.000 2.772 18 D HA -0.173 4.474 4.640 0.011 0.000 0.233 18 D C -0.944 175.398 176.300 0.071 0.000 1.143 18 D CA 1.327 55.357 54.000 0.050 0.000 0.700 18 D CB -1.019 39.804 40.800 0.038 0.000 1.076 18 D HN 0.441 nan 8.370 nan 0.000 0.430 19 S N -0.552 115.198 115.700 0.083 0.000 2.638 19 S HA 0.520 4.997 4.470 0.011 0.000 0.274 19 S C -0.006 174.651 174.600 0.096 0.000 1.157 19 S CA -0.501 57.766 58.200 0.113 0.000 0.826 19 S CB 1.037 64.324 63.200 0.145 0.000 1.139 19 S HN 0.154 nan 8.310 nan 0.000 0.474 20 N N 1.934 120.697 118.700 0.104 0.000 2.273 20 N HA 0.225 4.971 4.740 0.011 0.000 0.231 20 N C -0.649 174.913 175.510 0.087 0.000 1.134 20 N CA -0.115 52.985 53.050 0.084 0.000 0.856 20 N CB -0.331 38.200 38.487 0.073 0.000 1.068 20 N HN 0.414 nan 8.380 nan 0.000 0.510 21 L N 0.727 122.013 121.223 0.105 0.000 2.325 21 L HA 0.591 4.938 4.340 0.011 0.000 0.278 21 L C -0.364 176.591 176.870 0.141 0.000 1.023 21 L CA -0.902 54.007 54.840 0.115 0.000 0.811 21 L CB 2.016 44.151 42.059 0.128 0.000 1.249 21 L HN 0.050 nan 8.230 nan 0.000 0.431 22 I N 1.507 122.182 120.570 0.176 0.000 2.686 22 I HA 0.500 4.676 4.170 0.011 0.000 0.295 22 I C -1.218 175.065 176.117 0.276 0.000 1.114 22 I CA -0.177 61.255 61.300 0.221 0.000 1.038 22 I CB 1.869 40.012 38.000 0.238 0.000 1.238 22 I HN 0.645 nan 8.210 nan 0.000 0.420 23 C N 6.617 126.070 119.300 0.255 0.000 2.561 23 C HA 0.838 5.304 4.460 0.011 0.000 0.319 23 C C -0.714 174.454 174.990 0.296 0.000 1.198 23 C CA -0.638 58.470 59.018 0.150 0.000 1.665 23 C CB 0.893 28.753 27.740 0.200 0.000 2.258 23 C HN 0.662 nan 8.230 nan 0.000 0.493 24 F N -0.194 119.908 119.950 0.253 0.000 2.711 24 F HA 0.657 5.189 4.527 0.009 0.000 0.313 24 F C -0.505 175.453 175.800 0.264 0.000 1.141 24 F CA -1.316 56.836 58.000 0.252 0.000 0.941 24 F CB 0.847 40.117 39.000 0.450 0.000 1.349 24 F HN 0.585 nan 8.300 nan 0.000 0.464 25 K N -0.156 120.471 120.400 0.378 0.000 2.138 25 K HA 0.401 4.727 4.320 0.011 0.000 0.251 25 K C -0.152 176.777 176.600 0.549 0.000 1.015 25 K CA -0.484 55.956 56.287 0.254 0.000 0.917 25 K CB 1.264 33.660 32.500 -0.174 0.000 1.021 25 K HN 0.765 nan 8.250 nan 0.000 0.485 26 T N 2.349 117.171 114.554 0.447 0.000 2.928 26 T HA 0.147 4.503 4.350 0.011 0.000 0.305 26 T C -2.099 172.869 174.700 0.447 0.000 1.035 26 T CA -1.484 60.771 62.100 0.259 0.000 1.145 26 T CB 0.334 69.369 68.868 0.279 0.000 0.963 26 T HN 0.518 nan 8.240 nan 0.000 0.545 27 P HA 0.302 nan 4.420 nan 0.000 0.272 27 P C -0.699 176.622 177.300 0.035 0.000 1.240 27 P CA -0.283 62.745 63.100 -0.120 0.000 0.791 27 P CB 0.745 32.034 31.700 -0.686 0.000 0.978 28 L N -0.004 121.312 121.223 0.155 0.000 2.257 28 L HA 0.529 4.875 4.340 0.011 0.000 0.257 28 L C 1.016 177.979 176.870 0.155 0.000 1.033 28 L CA -1.382 53.512 54.840 0.089 0.000 0.835 28 L CB 1.410 43.312 42.059 -0.261 0.000 1.398 28 L HN 0.222 nan 8.230 nan 0.000 0.429 29 R N 0.838 121.376 120.500 0.063 0.000 2.594 29 R HA 0.122 4.468 4.340 0.011 0.000 0.272 29 R C -1.656 174.712 176.300 0.113 0.000 1.074 29 R CA -1.486 54.652 56.100 0.062 0.000 1.105 29 R CB 0.581 30.892 30.300 0.018 0.000 1.008 29 R HN 0.290 nan 8.270 nan 0.000 0.472 30 P HA -0.196 nan 4.420 nan 0.000 0.217 30 P C 0.345 177.750 177.300 0.175 0.000 1.151 30 P CA 1.422 64.635 63.100 0.188 0.000 0.849 30 P CB 0.263 31.989 31.700 0.043 0.000 0.787 31 E N -0.861 119.367 120.200 0.046 0.000 2.160 31 E HA -0.144 4.212 4.350 0.011 0.000 0.195 31 E C 1.736 178.296 176.600 -0.066 0.000 0.991 31 E CA 0.801 57.203 56.400 0.004 0.000 0.810 31 E CB -1.098 28.588 29.700 -0.024 0.000 0.742 31 E HN 0.175 nan 8.360 nan 0.000 0.466 32 L N -0.746 120.322 121.223 -0.258 0.000 2.362 32 L HA -0.069 4.277 4.340 0.011 0.000 0.219 32 L C 0.951 177.524 176.870 -0.495 0.000 1.134 32 L CA 1.263 55.742 54.840 -0.601 0.000 0.807 32 L CB -0.147 41.187 42.059 -1.209 0.000 0.927 32 L HN 0.129 nan 8.230 nan 0.000 0.447 33 F N -1.923 118.086 119.950 0.099 0.000 2.641 33 F HA 0.296 4.829 4.527 0.010 0.000 0.302 33 F C 1.966 177.852 175.800 0.144 0.000 1.098 33 F CA 0.244 58.359 58.000 0.191 0.000 1.318 33 F CB -0.627 38.475 39.000 0.169 0.000 1.035 33 F HN -0.036 nan 8.300 nan 0.000 0.551 34 A N -0.673 122.282 122.820 0.224 0.000 1.933 34 A HA -0.193 4.133 4.320 0.011 0.000 0.218 34 A C 1.171 178.777 177.584 0.037 0.000 1.175 34 A CA 1.547 53.659 52.037 0.124 0.000 0.628 34 A CB -0.791 18.285 19.000 0.126 0.000 0.814 34 A HN 0.475 nan 8.150 nan 0.000 0.444 35 Y N -0.940 119.429 120.300 0.115 0.000 2.658 35 Y HA 0.352 4.908 4.550 0.010 0.000 0.276 35 Y C 0.100 176.077 175.900 0.129 0.000 1.167 35 Y CA -0.440 57.720 58.100 0.101 0.000 1.230 35 Y CB 0.457 38.964 38.460 0.078 0.000 1.144 35 Y HN -0.023 nan 8.280 nan 0.000 0.529 36 V N 0.516 120.602 119.914 0.287 0.000 2.407 36 V HA 0.082 4.208 4.120 0.011 0.000 0.278 36 V C 0.911 177.113 176.094 0.182 0.000 1.037 36 V CA 0.144 62.610 62.300 0.276 0.000 0.900 36 V CB 1.538 33.642 31.823 0.468 0.000 0.983 36 V HN 0.366 nan 8.190 nan 0.000 0.459 37 T N 2.147 116.778 114.554 0.128 0.000 2.809 37 T HA -0.039 4.317 4.350 0.011 0.000 0.260 37 T C 0.925 175.663 174.700 0.064 0.000 1.039 37 T CA 1.012 63.158 62.100 0.077 0.000 1.141 37 T CB 0.099 69.001 68.868 0.056 0.000 0.869 37 T HN 0.569 nan 8.240 nan 0.000 0.437 38 S N 0.406 116.149 115.700 0.071 0.000 2.501 38 S HA 0.248 4.724 4.470 0.011 0.000 0.301 38 S C 0.961 175.592 174.600 0.052 0.000 1.096 38 S CA -0.760 57.470 58.200 0.050 0.000 1.063 38 S CB 1.650 64.873 63.200 0.038 0.000 1.042 38 S HN 0.355 nan 8.310 nan 0.000 0.494 39 E N 2.434 122.650 120.200 0.028 0.000 2.160 39 E HA -0.224 4.132 4.350 0.011 0.000 0.195 39 E C 1.511 178.122 176.600 0.018 0.000 0.991 39 E CA 1.760 58.166 56.400 0.010 0.000 0.810 39 E CB -0.088 29.612 29.700 -0.000 0.000 0.742 39 E HN 0.918 nan 8.360 nan 0.000 0.466 40 E N -0.068 120.148 120.200 0.027 0.000 2.265 40 E HA -0.189 4.168 4.350 0.011 0.000 0.196 40 E C 0.801 177.425 176.600 0.041 0.000 0.996 40 E CA 1.269 57.686 56.400 0.028 0.000 0.832 40 E CB -0.033 29.676 29.700 0.014 0.000 0.756 40 E HN 0.175 nan 8.360 nan 0.000 0.491 41 D N 0.978 121.421 120.400 0.071 0.000 2.363 41 D HA 0.115 4.761 4.640 0.011 0.000 0.214 41 D C -0.393 176.014 176.300 0.178 0.000 1.093 41 D CA 0.009 54.094 54.000 0.142 0.000 0.837 41 D CB 1.007 41.915 40.800 0.179 0.000 0.948 41 D HN 0.008 nan 8.370 nan 0.000 0.507 42 V N 1.263 121.166 119.914 -0.019 0.000 2.407 42 V HA 0.200 4.327 4.120 0.011 0.000 0.278 42 V C -0.437 175.526 176.094 -0.218 0.000 1.037 42 V CA -0.637 61.375 62.300 -0.481 0.000 0.900 42 V CB 2.218 33.802 31.823 -0.399 0.000 0.983 42 V HN 0.187 nan 8.190 nan 0.000 0.459 43 W N 6.331 127.210 121.300 -0.701 0.000 2.483 43 W HA 0.438 5.105 4.660 0.011 0.000 0.291 43 W C -0.126 176.338 176.519 -0.093 0.000 0.997 43 W CA -0.637 56.632 57.345 -0.128 0.000 1.591 43 W CB 1.652 31.297 29.460 0.309 0.000 1.434 43 W HN 0.723 nan 8.180 nan 0.000 0.420 44 T N -0.560 113.777 114.554 -0.361 0.000 2.940 44 T HA 0.555 4.912 4.350 0.011 0.000 0.288 44 T C 1.062 175.431 174.700 -0.551 0.000 1.045 44 T CA -0.054 61.839 62.100 -0.345 0.000 1.018 44 T CB 1.826 70.535 68.868 -0.266 0.000 1.151 44 T HN 0.227 nan 8.240 nan 0.000 0.529 45 A N 0.544 123.013 122.820 -0.586 0.000 1.908 45 A HA -0.084 4.242 4.320 0.011 0.000 0.218 45 A C 2.059 179.338 177.584 -0.509 0.000 1.181 45 A CA 1.920 53.485 52.037 -0.786 0.000 0.627 45 A CB -1.125 17.189 19.000 -1.142 0.000 0.818 45 A HN 0.916 nan 8.150 nan 0.000 0.445 46 E N -0.242 119.708 120.200 -0.417 0.000 2.077 46 E HA -0.161 4.196 4.350 0.011 0.000 0.193 46 E C 2.277 178.741 176.600 -0.227 0.000 0.989 46 E CA 1.292 57.527 56.400 -0.275 0.000 0.800 46 E CB -0.182 29.364 29.700 -0.256 0.000 0.746 46 E HN 0.539 nan 8.360 nan 0.000 0.452 47 Q N -0.028 119.605 119.800 -0.278 0.000 2.119 47 Q HA -0.056 4.290 4.340 0.011 0.000 0.201 47 Q C 2.352 178.178 176.000 -0.290 0.000 0.972 47 Q CA 0.916 56.581 55.803 -0.230 0.000 0.847 47 Q CB -0.137 28.487 28.738 -0.190 0.000 0.903 47 Q HN 0.400 nan 8.270 nan 0.000 0.433 48 I N -0.112 120.140 120.570 -0.531 0.000 2.179 48 I HA -0.257 3.919 4.170 0.011 0.000 0.242 48 I C 2.290 178.267 176.117 -0.235 0.000 1.088 48 I CA 0.840 61.782 61.300 -0.597 0.000 1.357 48 I CB -0.340 37.184 38.000 -0.794 0.000 1.051 48 I HN -0.028 nan 8.210 nan 0.000 0.409 49 V N 1.042 120.895 119.914 -0.101 0.000 2.295 49 V HA -0.321 3.805 4.120 0.011 0.000 0.246 49 V C 2.547 178.616 176.094 -0.042 0.000 1.049 49 V CA 2.066 64.354 62.300 -0.020 0.000 1.024 49 V CB -0.731 31.117 31.823 0.041 0.000 0.648 49 V HN 0.432 nan 8.190 nan 0.000 0.447 50 K N -0.083 120.280 120.400 -0.061 0.000 2.044 50 K HA -0.268 4.058 4.320 0.011 0.000 0.210 50 K C 2.113 178.697 176.600 -0.025 0.000 1.049 50 K CA 2.068 58.330 56.287 -0.042 0.000 0.927 50 K CB -0.135 32.334 32.500 -0.051 0.000 0.713 50 K HN 0.543 nan 8.250 nan 0.000 0.443 51 Q N -0.466 119.319 119.800 -0.025 0.000 2.389 51 Q HA -0.001 4.345 4.340 0.011 0.000 0.204 51 Q C -0.271 175.734 176.000 0.010 0.000 0.944 51 Q CA 0.628 56.437 55.803 0.010 0.000 0.908 51 Q CB 0.353 29.129 28.738 0.064 0.000 1.002 51 Q HN 0.340 nan 8.270 nan 0.000 0.493 52 N N 0.412 119.102 118.700 -0.016 0.000 2.733 52 N HA 0.097 4.843 4.740 0.011 0.000 0.271 52 N C -2.303 173.199 175.510 -0.013 0.000 1.720 52 N CA -0.854 52.190 53.050 -0.011 0.000 0.803 52 N CB 1.231 39.699 38.487 -0.033 0.000 1.208 52 N HN -0.016 nan 8.380 nan 0.000 0.498 53 P HA -0.149 nan 4.420 nan 0.000 0.225 53 P C 0.908 178.209 177.300 0.002 0.000 1.148 53 P CA 1.139 64.239 63.100 -0.001 0.000 0.779 53 P CB 0.261 31.961 31.700 0.001 0.000 0.780 54 S N -1.414 114.291 115.700 0.008 0.000 2.593 54 S HA 0.091 4.568 4.470 0.011 0.000 0.217 54 S C 0.910 175.518 174.600 0.014 0.000 0.966 54 S CA -0.359 57.848 58.200 0.012 0.000 0.914 54 S CB -0.953 62.259 63.200 0.019 0.000 0.776 54 S HN 0.031 nan 8.310 nan 0.000 0.523 55 I N 2.337 122.912 120.570 0.008 0.000 2.452 55 I HA 0.272 4.448 4.170 0.011 0.000 0.287 55 I C 1.411 177.518 176.117 -0.017 0.000 1.079 55 I CA -0.167 61.137 61.300 0.007 0.000 1.387 55 I CB 1.026 39.024 38.000 -0.003 0.000 1.404 55 I HN 0.351 nan 8.210 nan 0.000 0.522 56 G N 4.939 113.725 108.800 -0.024 0.000 2.939 56 G HA2 0.547 4.514 3.960 0.011 0.000 0.216 56 G HA3 0.547 4.514 3.960 0.011 0.000 0.216 56 G C 0.284 175.111 174.900 -0.121 0.000 1.125 56 G CA 0.359 45.425 45.100 -0.055 0.000 0.766 56 G HN 0.696 nan 8.290 nan 0.000 0.541 57 A N 0.056 122.804 122.820 -0.121 0.000 2.589 57 A HA 0.691 5.018 4.320 0.011 0.000 0.296 57 A C -1.817 175.738 177.584 -0.048 0.000 1.062 57 A CA -0.472 51.432 52.037 -0.222 0.000 0.686 57 A CB 1.385 20.141 19.000 -0.407 0.000 1.282 57 A HN 0.041 nan 8.150 nan 0.000 0.404 58 I N 1.897 122.470 120.570 0.005 0.000 2.466 58 I HA 0.420 4.597 4.170 0.011 0.000 0.289 58 I C -0.866 175.392 176.117 0.235 0.000 1.026 58 I CA -0.294 61.081 61.300 0.126 0.000 1.078 58 I CB 1.519 39.502 38.000 -0.029 0.000 1.249 58 I HN 0.555 nan 8.210 nan 0.000 0.429 59 I N 4.810 125.482 120.570 0.171 0.000 2.355 59 I HA 0.220 4.396 4.170 0.011 0.000 0.288 59 I C -0.340 175.738 176.117 -0.065 0.000 0.999 59 I CA -0.407 60.921 61.300 0.046 0.000 1.163 59 I CB 1.611 39.629 38.000 0.030 0.000 1.316 59 I HN 0.427 nan 8.210 nan 0.000 0.454 60 D N 7.371 127.681 120.400 -0.151 0.000 2.373 60 D HA 0.288 4.934 4.640 0.011 0.000 0.227 60 D C 0.300 176.476 176.300 -0.207 0.000 1.091 60 D CA -0.239 53.583 54.000 -0.298 0.000 0.840 60 D CB 1.330 42.213 40.800 0.139 0.000 1.060 60 D HN 0.446 nan 8.370 nan 0.000 0.502 61 L N 2.804 123.877 121.223 -0.250 0.000 2.628 61 L HA 0.116 4.463 4.340 0.011 0.000 0.229 61 L C 1.156 178.024 176.870 -0.003 0.000 1.137 61 L CA -0.139 54.640 54.840 -0.102 0.000 0.909 61 L CB -0.333 41.654 42.059 -0.121 0.000 1.137 61 L HN 0.418 nan 8.230 nan 0.000 0.470 62 T N -2.996 111.602 114.554 0.074 0.000 2.900 62 T HA -0.024 4.333 4.350 0.011 0.000 0.307 62 T C 0.620 175.393 174.700 0.123 0.000 1.065 62 T CA -0.381 61.846 62.100 0.211 0.000 1.105 62 T CB 1.020 70.171 68.868 0.472 0.000 0.979 62 T HN 0.019 nan 8.240 nan 0.000 0.544 63 N N 0.788 119.557 118.700 0.115 0.000 2.558 63 N HA 0.254 5.000 4.740 0.011 0.000 0.281 63 N C -0.633 174.874 175.510 -0.006 0.000 1.219 63 N CA -0.267 52.810 53.050 0.047 0.000 0.942 63 N CB -0.116 38.401 38.487 0.052 0.000 1.241 63 N HN 0.876 nan 8.380 nan 0.000 0.511 64 T N -2.486 112.045 114.554 -0.038 0.000 2.749 64 T HA 0.311 4.667 4.350 0.011 0.000 0.310 64 T C -0.264 174.368 174.700 -0.112 0.000 1.496 64 T CA -0.447 61.574 62.100 -0.131 0.000 1.006 64 T CB 0.608 69.287 68.868 -0.315 0.000 1.457 64 T HN -0.111 nan 8.240 nan 0.000 0.497 65 S N 0.460 116.083 115.700 -0.128 0.000 2.539 65 S HA 0.121 4.597 4.470 0.011 0.000 0.221 65 S C 1.610 176.130 174.600 -0.134 0.000 0.987 65 S CA -0.142 57.997 58.200 -0.101 0.000 0.929 65 S CB 0.112 63.273 63.200 -0.066 0.000 0.832 65 S HN 0.701 nan 8.310 nan 0.000 0.492 66 K N 0.555 120.821 120.400 -0.223 0.000 2.365 66 K HA 0.051 4.378 4.320 0.011 0.000 0.197 66 K C 1.043 177.591 176.600 -0.086 0.000 1.042 66 K CA 0.767 56.944 56.287 -0.185 0.000 0.987 66 K CB -0.336 32.025 32.500 -0.232 0.000 0.779 66 K HN 0.381 nan 8.250 nan 0.000 0.484 67 Y N 0.448 120.784 120.300 0.059 0.000 2.220 67 Y HA -0.124 4.432 4.550 0.010 0.000 0.291 67 Y C 0.731 176.777 175.900 0.242 0.000 1.129 67 Y CA 0.595 58.780 58.100 0.142 0.000 1.161 67 Y CB 0.112 38.743 38.460 0.286 0.000 0.997 67 Y HN 0.215 nan 8.280 nan 0.000 0.522 68 Y N -3.267 117.156 120.300 0.205 0.000 2.779 68 Y HA 0.411 4.967 4.550 0.009 0.000 0.340 68 Y C -2.274 173.682 175.900 0.092 0.000 1.252 68 Y CA -2.379 55.794 58.100 0.122 0.000 1.072 68 Y CB 0.738 39.259 38.460 0.101 0.000 1.343 68 Y HN -0.286 nan 8.280 nan 0.000 0.450 69 D N 0.513 120.967 120.400 0.089 0.000 2.427 69 D HA 0.348 4.994 4.640 0.011 0.000 0.226 69 D C 0.951 177.141 176.300 -0.183 0.000 1.076 69 D CA 0.150 54.079 54.000 -0.118 0.000 0.849 69 D CB 1.552 42.293 40.800 -0.097 0.000 1.052 69 D HN 0.984 nan 8.370 nan 0.000 0.515 70 G N 2.431 110.939 108.800 -0.487 0.000 2.559 70 G HA2 -0.175 3.792 3.960 0.011 0.000 0.216 70 G HA3 -0.175 3.792 3.960 0.011 0.000 0.216 70 G C 1.507 176.076 174.900 -0.552 0.000 1.126 70 G CA 0.367 44.973 45.100 -0.823 0.000 0.778 70 G HN 0.480 nan 8.290 nan 0.000 0.543 71 V N 0.513 120.181 119.914 -0.411 0.000 2.568 71 V HA -0.240 3.886 4.120 0.011 0.000 0.253 71 V C 2.479 178.393 176.094 -0.301 0.000 1.072 71 V CA 2.436 64.551 62.300 -0.309 0.000 1.084 71 V CB -0.567 31.070 31.823 -0.311 0.000 0.676 71 V HN 0.651 nan 8.190 nan 0.000 0.469 72 H N -1.488 117.460 119.070 -0.204 0.000 2.387 72 H HA -0.133 4.429 4.556 0.010 0.000 0.299 72 H C 2.036 177.246 175.328 -0.197 0.000 1.090 72 H CA 2.198 58.106 56.048 -0.234 0.000 1.332 72 H CB -0.230 29.330 29.762 -0.337 0.000 1.386 72 H HN 0.494 nan 8.280 nan 0.000 0.516 73 F N 0.366 120.324 119.950 0.013 0.000 2.146 73 F HA -0.114 4.420 4.527 0.012 0.000 0.298 73 F C 2.174 177.974 175.800 -0.000 0.000 1.096 73 F CA 0.856 58.862 58.000 0.010 0.000 1.275 73 F CB -0.730 38.304 39.000 0.055 0.000 1.008 73 F HN 0.076 nan 8.300 nan 0.000 0.480 74 L N -0.767 120.547 121.223 0.152 0.000 2.079 74 L HA -0.212 4.134 4.340 0.011 0.000 0.210 74 L C 2.703 179.603 176.870 0.050 0.000 1.081 74 L CA 1.018 55.911 54.840 0.087 0.000 0.752 74 L CB -0.589 41.500 42.059 0.049 0.000 0.896 74 L HN -0.005 nan 8.230 nan 0.000 0.433 75 R N 0.566 121.082 120.500 0.027 0.000 2.120 75 R HA -0.056 4.291 4.340 0.011 0.000 0.234 75 R C 1.929 178.249 176.300 0.034 0.000 1.123 75 R CA 1.402 57.513 56.100 0.018 0.000 0.975 75 R CB -0.550 29.757 30.300 0.011 0.000 0.866 75 R HN 0.343 nan 8.270 nan 0.000 0.446 76 A N -1.195 121.660 122.820 0.059 0.000 2.251 76 A HA 0.298 4.625 4.320 0.011 0.000 0.209 76 A C 1.163 178.778 177.584 0.051 0.000 1.187 76 A CA 0.838 52.910 52.037 0.057 0.000 0.823 76 A CB -0.004 19.047 19.000 0.084 0.000 0.846 76 A HN 0.397 nan 8.150 nan 0.000 0.486 77 G N -1.789 107.039 108.800 0.047 0.000 2.157 77 G HA2 -0.159 3.807 3.960 0.011 0.000 0.239 77 G HA3 -0.159 3.807 3.960 0.011 0.000 0.239 77 G C -0.139 174.769 174.900 0.012 0.000 0.982 77 G CA 0.184 45.299 45.100 0.024 0.000 0.650 77 G HN 0.331 nan 8.290 nan 0.000 0.527 78 L N 0.662 121.909 121.223 0.040 0.000 2.379 78 L HA 0.674 5.020 4.340 0.011 0.000 0.269 78 L C 1.204 178.051 176.870 -0.038 0.000 1.084 78 L CA -0.720 54.116 54.840 -0.007 0.000 0.802 78 L CB 0.963 43.035 42.059 0.021 0.000 1.175 78 L HN 0.133 nan 8.230 nan 0.000 0.448 79 L N 1.759 122.862 121.223 -0.201 0.000 2.436 79 L HA 0.302 4.648 4.340 0.011 0.000 0.265 79 L C -0.960 175.817 176.870 -0.155 0.000 1.168 79 L CA -0.245 54.390 54.840 -0.342 0.000 0.815 79 L CB 0.357 41.843 42.059 -0.956 0.000 1.109 79 L HN 0.521 nan 8.230 nan 0.000 0.462 80 Y N 2.351 122.604 120.300 -0.078 0.000 2.441 80 Y HA 0.464 5.020 4.550 0.010 0.000 0.334 80 Y C -0.962 175.123 175.900 0.308 0.000 1.061 80 Y CA -0.908 57.289 58.100 0.163 0.000 1.032 80 Y CB 1.572 40.168 38.460 0.227 0.000 1.266 80 Y HN 0.502 nan 8.280 nan 0.000 0.441 81 K N 5.278 125.510 120.400 -0.280 0.000 2.498 81 K HA 0.457 4.783 4.320 0.011 0.000 0.254 81 K C -1.698 174.578 176.600 -0.540 0.000 0.933 81 K CA -0.923 55.179 56.287 -0.309 0.000 0.806 81 K CB 1.683 34.146 32.500 -0.062 0.000 1.301 81 K HN 0.702 nan 8.250 nan 0.000 0.432 82 K N 4.160 124.332 120.400 -0.381 0.000 2.234 82 K HA 0.398 4.724 4.320 0.011 0.000 0.277 82 K C -0.573 175.960 176.600 -0.113 0.000 1.038 82 K CA -0.361 55.801 56.287 -0.207 0.000 0.888 82 K CB 0.944 33.398 32.500 -0.078 0.000 1.091 82 K HN 0.442 nan 8.250 nan 0.000 0.467 83 I N 3.726 124.245 120.570 -0.086 0.000 2.437 83 I HA 0.110 4.286 4.170 0.011 0.000 0.279 83 I C -0.119 175.978 176.117 -0.033 0.000 1.028 83 I CA -0.623 60.648 61.300 -0.048 0.000 1.142 83 I CB 1.445 39.433 38.000 -0.020 0.000 1.266 83 I HN 0.390 nan 8.210 nan 0.000 0.461 84 Q N 4.931 124.718 119.800 -0.023 0.000 2.296 84 Q HA 0.327 4.673 4.340 0.011 0.000 0.262 84 Q C -0.730 175.263 176.000 -0.011 0.000 0.981 84 Q CA -0.160 55.638 55.803 -0.009 0.000 0.905 84 Q CB 2.173 30.909 28.738 -0.004 0.000 1.186 84 Q HN 0.416 nan 8.270 nan 0.000 0.399 85 V N 5.947 125.858 119.914 -0.004 0.000 2.326 85 V HA 0.255 4.381 4.120 0.011 0.000 0.281 85 V C -2.213 173.895 176.094 0.023 0.000 1.015 85 V CA -2.056 60.237 62.300 -0.011 0.000 0.823 85 V CB 1.206 33.003 31.823 -0.042 0.000 1.009 85 V HN 0.656 nan 8.190 nan 0.000 0.436 86 P HA 0.134 nan 4.420 nan 0.000 0.266 86 P C 0.585 177.925 177.300 0.065 0.000 1.195 86 P CA 0.406 63.529 63.100 0.038 0.000 0.768 86 P CB 0.586 32.299 31.700 0.022 0.000 0.838 87 G N 2.234 111.080 108.800 0.076 0.000 2.554 87 G HA2 0.120 4.087 3.960 0.011 0.000 0.238 87 G HA3 0.120 4.087 3.960 0.011 0.000 0.238 87 G C 0.227 175.157 174.900 0.049 0.000 1.259 87 G CA -0.125 45.023 45.100 0.081 0.000 0.843 87 G HN 0.556 nan 8.290 nan 0.000 0.582 88 Q N -1.311 118.488 119.800 -0.001 0.000 2.755 88 Q HA -0.207 4.140 4.340 0.011 0.000 0.190 88 Q C 1.088 177.084 176.000 -0.007 0.000 2.840 88 Q CA 2.251 58.007 55.803 -0.079 0.000 0.265 88 Q CB -2.364 26.346 28.738 -0.046 0.000 0.240 88 Q HN 0.714 nan 8.270 nan 0.000 0.447 89 T N 3.395 117.984 114.554 0.058 0.000 2.928 89 T HA 0.319 4.675 4.350 0.011 0.000 0.305 89 T C 0.561 175.341 174.700 0.133 0.000 1.035 89 T CA -0.347 61.792 62.100 0.065 0.000 1.145 89 T CB 0.342 69.225 68.868 0.024 0.000 0.963 89 T HN 0.216 nan 8.240 nan 0.000 0.545 90 L N 6.224 127.488 121.223 0.068 0.000 2.513 90 L HA 0.234 4.580 4.340 0.011 0.000 0.272 90 L C -2.141 174.593 176.870 -0.226 0.000 1.187 90 L CA -1.381 53.376 54.840 -0.139 0.000 0.895 90 L CB -0.126 41.852 42.059 -0.135 0.000 1.147 90 L HN 0.409 nan 8.230 nan 0.000 0.483 91 P HA 0.161 nan 4.420 nan 0.000 0.267 91 P C -2.477 174.754 177.300 -0.116 0.000 1.205 91 P CA -0.802 62.167 63.100 -0.218 0.000 0.765 91 P CB -0.032 31.526 31.700 -0.235 0.000 0.828 92 P HA -0.016 nan 4.420 nan 0.000 0.268 92 P C 1.021 178.310 177.300 -0.019 0.000 1.208 92 P CA 0.193 63.272 63.100 -0.035 0.000 0.777 92 P CB 0.526 32.209 31.700 -0.027 0.000 0.875 93 E N 1.021 121.216 120.200 -0.010 0.000 2.160 93 E HA -0.174 4.183 4.350 0.011 0.000 0.195 93 E C 1.863 178.455 176.600 -0.013 0.000 0.991 93 E CA 1.898 58.295 56.400 -0.006 0.000 0.810 93 E CB -0.682 29.013 29.700 -0.008 0.000 0.742 93 E HN 0.586 nan 8.360 nan 0.000 0.466 94 S N 0.583 116.273 115.700 -0.016 0.000 2.383 94 S HA -0.125 4.351 4.470 0.011 0.000 0.229 94 S C 2.168 176.759 174.600 -0.015 0.000 1.030 94 S CA 0.998 59.187 58.200 -0.018 0.000 1.002 94 S CB -0.516 62.674 63.200 -0.018 0.000 0.829 94 S HN 0.222 nan 8.310 nan 0.000 0.467 95 I N 1.198 121.760 120.570 -0.013 0.000 2.333 95 I HA -0.065 4.112 4.170 0.011 0.000 0.246 95 I C 2.413 178.542 176.117 0.020 0.000 1.106 95 I CA 0.724 62.020 61.300 -0.006 0.000 1.411 95 I CB -0.497 37.490 38.000 -0.022 0.000 1.082 95 I HN 0.208 nan 8.210 nan 0.000 0.420 96 V N 0.835 120.759 119.914 0.017 0.000 2.343 96 V HA -0.301 3.825 4.120 0.011 0.000 0.247 96 V C 2.429 178.555 176.094 0.053 0.000 1.051 96 V CA 1.861 64.186 62.300 0.042 0.000 1.036 96 V CB -0.790 31.047 31.823 0.024 0.000 0.654 96 V HN 0.479 nan 8.190 nan 0.000 0.451 97 Q N -0.358 119.440 119.800 -0.004 0.000 2.079 97 Q HA -0.241 4.105 4.340 0.011 0.000 0.200 97 Q C 2.360 178.339 176.000 -0.034 0.000 0.974 97 Q CA 1.778 57.556 55.803 -0.041 0.000 0.840 97 Q CB -0.201 28.504 28.738 -0.056 0.000 0.898 97 Q HN 0.728 nan 8.270 nan 0.000 0.430 98 E N 0.240 120.429 120.200 -0.019 0.000 2.077 98 E HA -0.224 4.132 4.350 0.011 0.000 0.193 98 E C 1.687 178.250 176.600 -0.063 0.000 0.989 98 E CA 0.923 57.295 56.400 -0.046 0.000 0.800 98 E CB -0.095 29.582 29.700 -0.038 0.000 0.746 98 E HN 0.300 nan 8.360 nan 0.000 0.452 99 F N 1.365 121.236 119.950 -0.133 0.000 2.069 99 F HA -0.204 4.333 4.527 0.016 0.000 0.298 99 F C 2.003 177.714 175.800 -0.148 0.000 1.113 99 F CA 1.716 59.622 58.000 -0.157 0.000 1.214 99 F CB -0.299 38.625 39.000 -0.127 0.000 0.978 99 F HN 0.007 nan 8.300 nan 0.000 0.474 100 I N 0.287 120.816 120.570 -0.068 0.000 2.163 100 I HA -0.326 3.850 4.170 0.011 0.000 0.243 100 I C 2.016 178.054 176.117 -0.132 0.000 1.085 100 I CA 1.697 62.967 61.300 -0.050 0.000 1.347 100 I CB -0.647 37.380 38.000 0.044 0.000 1.044 100 I HN 0.144 nan 8.210 nan 0.000 0.408 101 D N 0.247 120.563 120.400 -0.140 0.000 2.178 101 D HA -0.127 4.520 4.640 0.011 0.000 0.201 101 D C 2.192 178.351 176.300 -0.235 0.000 0.980 101 D CA 1.436 55.356 54.000 -0.133 0.000 0.842 101 D CB -0.264 40.474 40.800 -0.102 0.000 0.948 101 D HN 0.314 nan 8.370 nan 0.000 0.472 102 T N 0.521 114.846 114.554 -0.382 0.000 2.812 102 T HA -0.060 4.296 4.350 0.011 0.000 0.264 102 T C 2.310 176.598 174.700 -0.686 0.000 1.042 102 T CA 0.505 62.236 62.100 -0.615 0.000 1.140 102 T CB -0.203 68.237 68.868 -0.713 0.000 0.870 102 T HN -0.032 nan 8.240 nan 0.000 0.445 103 V N 1.701 121.192 119.914 -0.705 0.000 2.332 103 V HA -0.214 3.912 4.120 0.011 0.000 0.248 103 V C 2.450 178.381 176.094 -0.272 0.000 1.055 103 V CA 1.637 63.558 62.300 -0.632 0.000 1.038 103 V CB -0.518 30.613 31.823 -1.153 0.000 0.651 103 V HN 0.477 nan 8.190 nan 0.000 0.450 104 K N -0.222 120.101 120.400 -0.128 0.000 2.057 104 K HA -0.236 4.090 4.320 0.011 0.000 0.207 104 K C 2.275 178.880 176.600 0.008 0.000 1.049 104 K CA 1.758 58.059 56.287 0.023 0.000 0.931 104 K CB -0.236 32.301 32.500 0.062 0.000 0.714 104 K HN 0.572 nan 8.250 nan 0.000 0.440 105 E N 0.414 120.589 120.200 -0.041 0.000 2.038 105 E HA -0.202 4.154 4.350 0.011 0.000 0.195 105 E C 1.873 178.589 176.600 0.193 0.000 1.000 105 E CA 1.253 57.675 56.400 0.037 0.000 0.803 105 E CB -0.027 29.654 29.700 -0.032 0.000 0.750 105 E HN 0.148 nan 8.360 nan 0.000 0.448 106 F N 1.379 121.283 119.950 -0.077 0.000 2.171 106 F HA -0.120 4.409 4.527 0.004 0.000 0.300 106 F C 2.652 178.424 175.800 -0.047 0.000 1.090 106 F CA 1.356 59.317 58.000 -0.066 0.000 1.293 106 F CB -1.206 37.734 39.000 -0.099 0.000 1.013 106 F HN 0.081 nan 8.300 nan 0.000 0.486 107 T N 0.151 114.790 114.554 0.141 0.000 2.684 107 T HA -0.223 4.133 4.350 0.011 0.000 0.267 107 T C 1.832 176.573 174.700 0.069 0.000 1.036 107 T CA 1.794 63.942 62.100 0.080 0.000 1.148 107 T CB -0.350 68.559 68.868 0.069 0.000 0.863 107 T HN 0.526 nan 8.240 nan 0.000 0.436 108 E N 1.070 121.313 120.200 0.071 0.000 2.216 108 E HA -0.041 4.315 4.350 0.011 0.000 0.192 108 E C 1.869 178.498 176.600 0.047 0.000 0.988 108 E CA 0.743 57.176 56.400 0.054 0.000 0.834 108 E CB -0.171 29.559 29.700 0.049 0.000 0.772 108 E HN 0.348 nan 8.360 nan 0.000 0.479 109 K N -0.020 120.417 120.400 0.061 0.000 2.366 109 K HA 0.059 4.385 4.320 0.011 0.000 0.198 109 K C 0.271 176.874 176.600 0.005 0.000 1.044 109 K CA 0.616 56.925 56.287 0.036 0.000 0.973 109 K CB 0.247 32.775 32.500 0.047 0.000 0.767 109 K HN 0.144 nan 8.250 nan 0.000 0.475 110 C N 2.614 121.918 119.300 0.008 0.000 2.987 110 C HA 0.281 4.747 4.460 0.011 0.000 0.262 110 C C -2.393 172.603 174.990 0.010 0.000 1.531 110 C CA -1.842 57.170 59.018 -0.009 0.000 1.571 110 C CB -0.477 27.243 27.740 -0.034 0.000 2.381 110 C HN 0.226 nan 8.230 nan 0.000 0.519 111 P HA 0.225 nan 4.420 nan 0.000 0.269 111 P C 0.954 178.263 177.300 0.016 0.000 1.209 111 P CA 1.519 64.631 63.100 0.019 0.000 0.776 111 P CB 0.718 32.428 31.700 0.018 0.000 0.876 112 G N 1.101 109.913 108.800 0.020 0.000 2.184 112 G HA2 -0.207 3.760 3.960 0.011 0.000 0.264 112 G HA3 -0.207 3.760 3.960 0.011 0.000 0.264 112 G C 0.178 175.090 174.900 0.019 0.000 0.975 112 G CA 0.155 45.266 45.100 0.019 0.000 0.642 112 G HN 0.474 nan 8.290 nan 0.000 0.536 113 M N -0.232 119.380 119.600 0.020 0.000 2.777 113 M HA 0.656 5.142 4.480 0.011 0.000 0.307 113 M C 0.500 176.819 176.300 0.031 0.000 1.228 113 M CA -1.007 54.304 55.300 0.019 0.000 0.871 113 M CB 1.381 33.984 32.600 0.005 0.000 1.721 113 M HN 0.013 nan 8.290 nan 0.000 0.487 114 L N 0.698 121.943 121.223 0.037 0.000 2.379 114 L HA 0.558 4.905 4.340 0.011 0.000 0.269 114 L C -0.424 176.480 176.870 0.058 0.000 1.084 114 L CA -0.982 53.892 54.840 0.057 0.000 0.802 114 L CB 1.250 43.353 42.059 0.074 0.000 1.175 114 L HN 0.291 nan 8.230 nan 0.000 0.448 115 V N 1.259 121.216 119.914 0.073 0.000 2.347 115 V HA 0.434 4.560 4.120 0.011 0.000 0.280 115 V C 0.606 176.778 176.094 0.130 0.000 1.021 115 V CA -0.500 61.851 62.300 0.085 0.000 0.847 115 V CB 1.248 33.103 31.823 0.054 0.000 0.990 115 V HN 0.871 nan 8.190 nan 0.000 0.444 116 G N 3.872 112.785 108.800 0.188 0.000 2.356 116 G HA2 0.574 4.540 3.960 0.011 0.000 0.298 116 G HA3 0.574 4.540 3.960 0.011 0.000 0.298 116 G C -0.878 174.095 174.900 0.122 0.000 1.145 116 G CA -0.283 45.010 45.100 0.321 0.000 0.850 116 G HN 0.555 nan 8.290 nan 0.000 0.487 117 V N 2.882 122.743 119.914 -0.088 0.000 2.656 117 V HA 0.650 4.776 4.120 0.011 0.000 0.307 117 V C -0.425 175.412 176.094 -0.428 0.000 1.051 117 V CA -0.801 61.421 62.300 -0.131 0.000 0.893 117 V CB 1.646 33.513 31.823 0.072 0.000 0.999 117 V HN 1.178 nan 8.190 nan 0.000 0.426 118 H N 1.956 120.813 119.070 -0.354 0.000 3.012 118 H HA 0.844 5.406 4.556 0.010 0.000 0.367 118 H C -0.329 174.990 175.328 -0.015 0.000 1.211 118 H CA -0.412 55.464 56.048 -0.288 0.000 1.139 118 H CB 1.446 30.990 29.762 -0.364 0.000 1.838 118 H HN 0.852 nan 8.280 nan 0.000 0.550 119 C N 0.110 119.480 119.300 0.116 0.000 3.590 119 C HA 0.587 5.053 4.460 0.011 0.000 0.338 119 C C 1.605 176.794 174.990 0.332 0.000 3.308 119 C CA 0.243 59.353 59.018 0.153 0.000 1.716 119 C CB 1.045 28.832 27.740 0.079 0.000 3.622 119 C HN 0.921 nan 8.230 nan 0.000 0.515 120 T N 0.661 115.333 114.554 0.196 0.000 2.701 120 T HA -0.078 4.279 4.350 0.011 0.000 0.263 120 T C 1.335 175.933 174.700 -0.171 0.000 1.040 120 T CA 2.479 64.580 62.100 0.002 0.000 1.147 120 T CB -0.519 68.297 68.868 -0.086 0.000 0.865 120 T HN 0.804 nan 8.240 nan 0.000 0.426 121 H N -0.424 118.679 119.070 0.055 0.000 2.648 121 H HA 0.440 5.002 4.556 0.010 0.000 0.265 121 H C 1.651 176.856 175.328 -0.205 0.000 0.961 121 H CA 0.204 56.148 56.048 -0.174 0.000 1.185 121 H CB 0.151 29.640 29.762 -0.456 0.000 1.449 121 H HN 0.441 nan 8.280 nan 0.000 0.523 122 G N 0.916 109.750 108.800 0.058 0.000 2.176 122 G HA2 -0.248 3.718 3.960 0.011 0.000 0.252 122 G HA3 -0.248 3.718 3.960 0.011 0.000 0.252 122 G C 0.530 175.511 174.900 0.136 0.000 1.024 122 G CA 0.807 45.962 45.100 0.091 0.000 0.755 122 G HN 0.306 nan 8.290 nan 0.000 0.507 123 I N -0.590 120.014 120.570 0.056 0.000 3.523 123 I HA 0.108 4.284 4.170 0.011 0.000 0.244 123 I C 2.065 178.246 176.117 0.107 0.000 1.110 123 I CA 0.826 62.188 61.300 0.104 0.000 1.517 123 I CB -1.199 36.700 38.000 -0.167 0.000 1.505 123 I HN 0.107 nan 8.210 nan 0.000 0.460 124 N N 1.483 120.219 118.700 0.059 0.000 2.182 124 N HA 0.006 4.753 4.740 0.011 0.000 0.186 124 N C 1.949 177.589 175.510 0.217 0.000 1.036 124 N CA 1.000 54.121 53.050 0.119 0.000 0.850 124 N CB -0.049 38.454 38.487 0.026 0.000 1.010 124 N HN 0.235 nan 8.380 nan 0.000 0.432 125 R N 0.525 121.135 120.500 0.183 0.000 2.066 125 R HA 0.022 4.368 4.340 0.011 0.000 0.232 125 R C 2.253 178.481 176.300 -0.121 0.000 1.131 125 R CA 1.488 57.631 56.100 0.072 0.000 0.955 125 R CB -0.555 29.780 30.300 0.057 0.000 0.851 125 R HN 0.191 nan 8.270 nan 0.000 0.432 126 T N 0.026 114.513 114.554 -0.113 0.000 2.684 126 T HA -0.150 4.207 4.350 0.011 0.000 0.267 126 T C 1.901 176.348 174.700 -0.421 0.000 1.036 126 T CA 1.600 63.584 62.100 -0.192 0.000 1.148 126 T CB -0.620 68.246 68.868 -0.004 0.000 0.863 126 T HN 0.560 nan 8.240 nan 0.000 0.436 127 G N -0.176 108.243 108.800 -0.634 0.000 2.421 127 G HA2 -0.255 3.711 3.960 0.011 0.000 0.216 127 G HA3 -0.255 3.711 3.960 0.011 0.000 0.216 127 G C 1.379 175.880 174.900 -0.666 0.000 1.171 127 G CA 0.885 45.145 45.100 -1.400 0.000 0.775 127 G HN 0.536 nan 8.290 nan 0.000 0.543 128 Y N 0.742 120.783 120.300 -0.432 0.000 2.097 128 Y HA -0.158 4.399 4.550 0.011 0.000 0.282 128 Y C 2.899 178.568 175.900 -0.385 0.000 1.152 128 Y CA 1.985 59.866 58.100 -0.364 0.000 1.136 128 Y CB -0.075 38.084 38.460 -0.502 0.000 0.975 128 Y HN 0.066 nan 8.280 nan 0.000 0.498 129 M N -0.925 118.398 119.600 -0.462 0.000 2.086 129 M HA -0.191 4.295 4.480 0.011 0.000 0.261 129 M C 2.208 178.244 176.300 -0.440 0.000 1.067 129 M CA 1.264 56.141 55.300 -0.706 0.000 1.116 129 M CB -1.375 30.401 32.600 -1.372 0.000 1.348 129 M HN 0.233 nan 8.290 nan 0.000 0.407 130 V N -0.405 119.322 119.914 -0.311 0.000 2.343 130 V HA -0.295 3.831 4.120 0.011 0.000 0.247 130 V C 2.584 178.712 176.094 0.055 0.000 1.051 130 V CA 1.517 63.852 62.300 0.057 0.000 1.036 130 V CB -0.678 31.194 31.823 0.082 0.000 0.654 130 V HN 0.501 nan 8.190 nan 0.000 0.451 131 C N -0.416 118.792 119.300 -0.155 0.000 2.429 131 C HA -0.109 4.357 4.460 0.011 0.000 0.277 131 C C 2.908 177.821 174.990 -0.129 0.000 1.262 131 C CA 0.577 59.521 59.018 -0.123 0.000 1.733 131 C CB -1.158 26.463 27.740 -0.198 0.000 2.010 131 C HN 0.473 nan 8.230 nan 0.000 0.483 132 R N -0.059 120.280 120.500 -0.267 0.000 2.091 132 R HA -0.148 4.198 4.340 0.011 0.000 0.238 132 R C 1.996 178.311 176.300 0.024 0.000 1.136 132 R CA 1.611 57.591 56.100 -0.200 0.000 0.959 132 R CB -1.307 28.792 30.300 -0.336 0.000 0.856 132 R HN 0.769 nan 8.270 nan 0.000 0.437 133 Y N 1.499 121.818 120.300 0.031 0.000 2.145 133 Y HA -0.150 4.404 4.550 0.006 0.000 0.286 133 Y C 2.199 178.153 175.900 0.091 0.000 1.145 133 Y CA 1.498 59.665 58.100 0.112 0.000 1.148 133 Y CB -0.394 38.184 38.460 0.195 0.000 0.981 133 Y HN -0.080 nan 8.280 nan 0.000 0.507 134 L N -0.641 120.620 121.223 0.064 0.000 2.056 134 L HA -0.254 4.092 4.340 0.011 0.000 0.207 134 L C 2.496 179.313 176.870 -0.088 0.000 1.078 134 L CA 1.610 56.426 54.840 -0.039 0.000 0.749 134 L CB -0.566 41.543 42.059 0.084 0.000 0.901 134 L HN 0.313 nan 8.230 nan 0.000 0.433 135 M N -1.111 118.461 119.600 -0.047 0.000 2.117 135 M HA -0.243 4.243 4.480 0.011 0.000 0.262 135 M C 2.370 178.635 176.300 -0.058 0.000 1.065 135 M CA 1.801 57.073 55.300 -0.046 0.000 1.114 135 M CB -0.597 31.981 32.600 -0.037 0.000 1.361 135 M HN 0.246 nan 8.290 nan 0.000 0.408 136 H N 0.216 119.196 119.070 -0.151 0.000 2.326 136 H HA -0.105 4.456 4.556 0.008 0.000 0.301 136 H C 2.153 177.362 175.328 -0.197 0.000 1.081 136 H CA 2.445 58.401 56.048 -0.153 0.000 1.334 136 H CB -0.088 29.591 29.762 -0.138 0.000 1.385 136 H HN 0.420 nan 8.280 nan 0.000 0.504 137 T N -1.992 112.343 114.554 -0.366 0.000 2.978 137 T HA 0.015 4.371 4.350 0.011 0.000 0.262 137 T C 1.897 176.435 174.700 -0.271 0.000 1.063 137 T CA 1.131 62.986 62.100 -0.408 0.000 1.140 137 T CB -0.166 68.368 68.868 -0.556 0.000 0.886 137 T HN 0.317 nan 8.240 nan 0.000 0.470 138 L N 0.093 121.192 121.223 -0.206 0.000 2.609 138 L HA 0.453 4.800 4.340 0.011 0.000 0.230 138 L C 2.045 178.854 176.870 -0.101 0.000 1.087 138 L CA 0.323 55.089 54.840 -0.124 0.000 0.874 138 L CB -0.160 41.852 42.059 -0.078 0.000 1.114 138 L HN 0.549 nan 8.230 nan 0.000 0.488 139 G N 2.039 110.771 108.800 -0.113 0.000 2.153 139 G HA2 -0.297 3.669 3.960 0.011 0.000 0.252 139 G HA3 -0.297 3.669 3.960 0.011 0.000 0.252 139 G C 0.440 175.310 174.900 -0.051 0.000 0.994 139 G CA 0.512 45.562 45.100 -0.083 0.000 0.698 139 G HN 0.478 nan 8.290 nan 0.000 0.521 140 I N -1.270 119.275 120.570 -0.042 0.000 2.779 140 I HA 0.684 4.860 4.170 0.011 0.000 0.285 140 I C 0.875 176.983 176.117 -0.015 0.000 1.134 140 I CA -0.548 60.739 61.300 -0.021 0.000 1.398 140 I CB 0.834 38.829 38.000 -0.009 0.000 1.404 140 I HN 0.424 nan 8.210 nan 0.000 0.587 141 A N 5.784 128.601 122.820 -0.006 0.000 2.425 141 A HA 0.359 4.685 4.320 0.011 0.000 0.242 141 A C -1.247 176.339 177.584 0.004 0.000 1.077 141 A CA -1.140 50.896 52.037 -0.001 0.000 0.781 141 A CB -0.479 18.524 19.000 0.004 0.000 1.020 141 A HN 0.794 nan 8.150 nan 0.000 0.494 142 P HA -0.199 nan 4.420 nan 0.000 0.216 142 P C 0.837 178.150 177.300 0.022 0.000 1.150 142 P CA 1.482 64.585 63.100 0.005 0.000 0.837 142 P CB 0.072 31.776 31.700 0.006 0.000 0.786 143 Q N 0.320 120.136 119.800 0.026 0.000 2.096 143 Q HA -0.206 4.140 4.340 0.011 0.000 0.204 143 Q C 2.299 178.324 176.000 0.041 0.000 0.982 143 Q CA 1.807 57.631 55.803 0.035 0.000 0.850 143 Q CB -1.008 27.748 28.738 0.030 0.000 0.901 143 Q HN 0.276 nan 8.270 nan 0.000 0.422 144 E N 0.496 120.716 120.200 0.033 0.000 2.072 144 E HA -0.090 4.266 4.350 0.011 0.000 0.191 144 E C 1.831 178.462 176.600 0.053 0.000 0.985 144 E CA 1.303 57.725 56.400 0.037 0.000 0.801 144 E CB -0.433 29.282 29.700 0.025 0.000 0.750 144 E HN 0.323 nan 8.360 nan 0.000 0.452 145 A N 0.661 123.510 122.820 0.048 0.000 1.877 145 A HA -0.157 4.169 4.320 0.011 0.000 0.216 145 A C 2.368 180.019 177.584 0.111 0.000 1.186 145 A CA 1.678 53.755 52.037 0.067 0.000 0.620 145 A CB -0.832 18.186 19.000 0.031 0.000 0.822 145 A HN 0.353 nan 8.150 nan 0.000 0.443 146 I N -0.076 120.550 120.570 0.094 0.000 2.163 146 I HA -0.281 3.895 4.170 0.011 0.000 0.243 146 I C 2.005 178.226 176.117 0.174 0.000 1.085 146 I CA 1.642 63.027 61.300 0.142 0.000 1.347 146 I CB -0.548 37.514 38.000 0.104 0.000 1.044 146 I HN 0.244 nan 8.210 nan 0.000 0.408 147 D N 0.727 121.194 120.400 0.112 0.000 2.104 147 D HA -0.166 4.480 4.640 0.011 0.000 0.194 147 D C 2.381 178.733 176.300 0.087 0.000 0.994 147 D CA 1.316 55.368 54.000 0.087 0.000 0.830 147 D CB -0.224 40.610 40.800 0.057 0.000 0.959 147 D HN 0.287 nan 8.370 nan 0.000 0.452 148 R N -0.576 119.984 120.500 0.101 0.000 2.075 148 R HA -0.094 4.253 4.340 0.011 0.000 0.232 148 R C 2.327 178.691 176.300 0.107 0.000 1.126 148 R CA 0.753 56.907 56.100 0.091 0.000 0.963 148 R CB -0.516 29.844 30.300 0.100 0.000 0.858 148 R HN 0.198 nan 8.270 nan 0.000 0.435 149 F N 2.331 122.310 119.950 0.049 0.000 2.069 149 F HA -0.200 4.332 4.527 0.009 0.000 0.298 149 F C 1.945 177.778 175.800 0.056 0.000 1.113 149 F CA 1.694 59.728 58.000 0.056 0.000 1.214 149 F CB -0.109 38.923 39.000 0.054 0.000 0.978 149 F HN -0.035 nan 8.300 nan 0.000 0.474 150 E N -0.146 120.055 120.200 0.002 0.000 2.072 150 E HA -0.199 4.158 4.350 0.011 0.000 0.191 150 E C 2.040 178.561 176.600 -0.131 0.000 0.985 150 E CA 1.138 57.495 56.400 -0.073 0.000 0.801 150 E CB -0.103 29.663 29.700 0.110 0.000 0.750 150 E HN 0.203 nan 8.360 nan 0.000 0.452 151 K N 0.782 121.140 120.400 -0.071 0.000 2.057 151 K HA -0.073 4.253 4.320 0.011 0.000 0.207 151 K C 1.906 178.444 176.600 -0.103 0.000 1.049 151 K CA 1.293 57.541 56.287 -0.066 0.000 0.931 151 K CB -0.697 31.788 32.500 -0.025 0.000 0.714 151 K HN 0.120 nan 8.250 nan 0.000 0.440 152 A N 0.821 123.563 122.820 -0.130 0.000 1.898 152 A HA -0.131 4.196 4.320 0.011 0.000 0.216 152 A C 2.245 179.720 177.584 -0.182 0.000 1.181 152 A CA 1.683 53.644 52.037 -0.127 0.000 0.620 152 A CB -0.328 18.614 19.000 -0.095 0.000 0.819 152 A HN 0.195 nan 8.150 nan 0.000 0.442 153 R N -0.904 119.393 120.500 -0.338 0.000 2.115 153 R HA 0.081 4.428 4.340 0.011 0.000 0.226 153 R C 1.388 177.596 176.300 -0.154 0.000 1.100 153 R CA 1.493 57.406 56.100 -0.311 0.000 0.980 153 R CB -0.540 29.379 30.300 -0.636 0.000 0.875 153 R HN 0.931 nan 8.270 nan 0.000 0.445 154 G N -1.282 107.396 108.800 -0.204 0.000 2.157 154 G HA2 -0.213 3.754 3.960 0.011 0.000 0.239 154 G HA3 -0.213 3.754 3.960 0.011 0.000 0.239 154 G C -0.389 174.188 174.900 -0.539 0.000 0.982 154 G CA 0.280 45.189 45.100 -0.319 0.000 0.650 154 G HN 0.504 nan 8.290 nan 0.000 0.527 155 H N -0.500 118.555 119.070 -0.025 0.000 3.046 155 H HA 0.366 4.928 4.556 0.010 0.000 0.361 155 H C -0.326 175.045 175.328 0.072 0.000 1.235 155 H CA -0.714 55.368 56.048 0.057 0.000 1.146 155 H CB 1.365 31.220 29.762 0.153 0.000 1.859 155 H HN 0.194 nan 8.280 nan 0.000 0.548 156 K N 1.519 122.058 120.400 0.232 0.000 2.154 156 K HA 0.362 4.689 4.320 0.011 0.000 0.264 156 K C 0.390 177.128 176.600 0.229 0.000 1.008 156 K CA -0.563 55.845 56.287 0.202 0.000 0.937 156 K CB 1.332 33.916 32.500 0.139 0.000 1.002 156 K HN 0.315 nan 8.250 nan 0.000 0.469 157 I N 2.429 123.140 120.570 0.235 0.000 2.648 157 I HA -0.111 4.066 4.170 0.011 0.000 0.284 157 I C 1.066 177.246 176.117 0.106 0.000 1.153 157 I CA 0.621 62.029 61.300 0.181 0.000 1.426 157 I CB 0.542 38.638 38.000 0.159 0.000 1.381 157 I HN 0.712 nan 8.210 nan 0.000 0.571 158 E N 3.294 123.527 120.200 0.055 0.000 2.330 158 E HA 0.038 4.394 4.350 0.011 0.000 0.200 158 E C 0.438 177.010 176.600 -0.046 0.000 0.922 158 E CA -0.179 56.229 56.400 0.013 0.000 0.935 158 E CB 0.333 30.035 29.700 0.004 0.000 0.917 158 E HN 0.320 nan 8.360 nan 0.000 0.491 159 R N 2.178 122.610 120.500 -0.114 0.000 2.343 159 R HA 0.007 4.353 4.340 0.011 0.000 0.326 159 R C 1.084 177.292 176.300 -0.154 0.000 1.055 159 R CA 0.214 56.156 56.100 -0.262 0.000 0.961 159 R CB 0.172 30.063 30.300 -0.682 0.000 0.978 159 R HN 0.001 nan 8.270 nan 0.000 0.443 160 Q N 2.748 122.484 119.800 -0.107 0.000 2.124 160 Q HA -0.188 4.158 4.340 0.011 0.000 0.202 160 Q C 1.020 177.016 176.000 -0.006 0.000 0.977 160 Q CA 1.849 57.632 55.803 -0.034 0.000 0.850 160 Q CB -0.021 28.700 28.738 -0.028 0.000 0.901 160 Q HN 0.780 nan 8.270 nan 0.000 0.429 161 N N -0.544 118.133 118.700 -0.039 0.000 2.331 161 N HA -0.181 4.566 4.740 0.011 0.000 0.180 161 N C 1.472 177.071 175.510 0.147 0.000 1.019 161 N CA 1.015 54.082 53.050 0.029 0.000 0.881 161 N CB -0.551 37.939 38.487 0.005 0.000 0.972 161 N HN 0.185 nan 8.380 nan 0.000 0.435 162 Y N 1.553 121.801 120.300 -0.086 0.000 2.163 162 Y HA 0.006 4.563 4.550 0.012 0.000 0.288 162 Y C 2.845 178.804 175.900 0.099 0.000 1.136 162 Y CA 0.115 58.169 58.100 -0.077 0.000 1.147 162 Y CB -0.949 37.461 38.460 -0.084 0.000 0.987 162 Y HN -0.120 nan 8.280 nan 0.000 0.509 163 V N 0.281 120.333 119.914 0.230 0.000 2.287 163 V HA -0.324 3.802 4.120 0.011 0.000 0.248 163 V C 2.290 178.457 176.094 0.121 0.000 1.053 163 V CA 2.012 64.404 62.300 0.153 0.000 1.027 163 V CB -0.782 31.101 31.823 0.100 0.000 0.646 163 V HN 0.409 nan 8.190 nan 0.000 0.447 164 Q N -0.442 119.418 119.800 0.099 0.000 2.096 164 Q HA -0.294 4.053 4.340 0.011 0.000 0.204 164 Q C 2.135 178.189 176.000 0.088 0.000 0.982 164 Q CA 2.148 57.996 55.803 0.075 0.000 0.850 164 Q CB -0.280 28.489 28.738 0.053 0.000 0.901 164 Q HN 0.734 nan 8.270 nan 0.000 0.422 165 D N 0.223 120.696 120.400 0.122 0.000 2.144 165 D HA -0.133 4.514 4.640 0.011 0.000 0.199 165 D C 1.775 178.162 176.300 0.144 0.000 0.984 165 D CA 0.812 54.892 54.000 0.134 0.000 0.834 165 D CB 0.005 40.901 40.800 0.160 0.000 0.955 165 D HN 0.128 nan 8.370 nan 0.000 0.465 166 L N -0.256 121.069 121.223 0.170 0.000 2.083 166 L HA -0.107 4.239 4.340 0.011 0.000 0.209 166 L C 2.281 179.181 176.870 0.051 0.000 1.083 166 L CA 0.703 55.592 54.840 0.081 0.000 0.752 166 L CB -0.236 41.856 42.059 0.055 0.000 0.899 166 L HN 0.196 nan 8.230 nan 0.000 0.433 167 L N -1.149 120.110 121.223 0.060 0.000 2.375 167 L HA 0.137 4.483 4.340 0.011 0.000 0.215 167 L C 0.854 177.746 176.870 0.036 0.000 1.108 167 L CA 0.223 55.089 54.840 0.043 0.000 0.830 167 L CB 0.279 42.365 42.059 0.045 0.000 0.959 167 L HN 0.125 nan 8.230 nan 0.000 0.457 168 I N 0.000 120.594 120.570 0.040 0.000 2.984 168 I HA 0.000 4.176 4.170 0.011 0.000 0.288 168 I CA 0.000 61.319 61.300 0.032 0.000 1.566 168 I CB 0.000 38.019 38.000 0.031 0.000 1.214 168 I HN 0.000 nan 8.210 nan 0.000 0.494