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 1pd5_1_K DATA FIRST_RESID 4 DATA SEQUENCE KITGYTTVDI SQWHRKEHFE AFQSVAQCTY NQTVQLDITA FLKTVKKNKH DATA SEQUENCE KFYPAFIHIL ARLMNAHPEF RMAMKDGELV IWDSVHPCYT VFHEQTETFS DATA SEQUENCE SLWSEYHDDF RQFLHIYSQD VACYGENLAY FPKGFIENMF FVSANPWVSF DATA SEQUENCE TSFDLNVANM DNFFAPVFTM GKYYTQGDKV LMPLAIQVHH AVCDGFHVGR DATA SEQUENCE MLNELQQYCD EW 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.620 176.600 0.033 0.000 0.988 4 K CA 0.000 56.316 56.287 0.048 0.000 0.838 4 K CB 0.000 32.538 32.500 0.064 0.000 1.064 5 I N 1.164 121.754 120.570 0.032 0.000 2.488 5 I HA 0.323 4.493 4.170 -0.000 0.000 0.299 5 I C 0.669 176.817 176.117 0.052 0.000 0.984 5 I CA -0.329 60.983 61.300 0.019 0.000 1.250 5 I CB 1.900 39.902 38.000 0.004 0.000 1.389 5 I HN 0.340 nan 8.210 nan 0.000 0.488 6 T N 3.547 118.136 114.554 0.058 0.000 2.837 6 T HA 0.635 4.985 4.350 -0.000 0.000 0.285 6 T C 0.249 175.043 174.700 0.156 0.000 0.984 6 T CA -0.646 61.519 62.100 0.108 0.000 1.049 6 T CB 0.468 69.382 68.868 0.077 0.000 0.947 6 T HN 0.777 nan 8.240 nan 0.000 0.472 7 G N 2.957 111.828 108.800 0.120 0.000 2.527 7 G HA2 0.493 4.453 3.960 -0.000 0.000 0.248 7 G HA3 0.493 4.453 3.960 -0.000 0.000 0.248 7 G C -1.184 173.865 174.900 0.249 0.000 1.231 7 G CA -0.514 44.632 45.100 0.078 0.000 0.838 7 G HN 0.863 nan 8.290 nan 0.000 0.570 8 Y N -0.547 119.835 120.300 0.138 0.000 2.331 8 Y HA 0.613 5.163 4.550 -0.000 0.000 0.326 8 Y C 0.115 175.999 175.900 -0.027 0.000 1.020 8 Y CA -1.523 56.624 58.100 0.077 0.000 1.136 8 Y CB 0.634 39.142 38.460 0.079 0.000 1.157 8 Y HN 0.665 nan 8.280 nan 0.000 0.444 9 T N 0.660 115.256 114.554 0.070 0.000 2.910 9 T HA 0.423 4.773 4.350 -0.000 0.000 0.293 9 T C -0.262 174.419 174.700 -0.031 0.000 1.015 9 T CA -0.303 61.792 62.100 -0.009 0.000 1.094 9 T CB 1.284 70.121 68.868 -0.051 0.000 0.968 9 T HN 0.798 nan 8.240 nan 0.000 0.521 10 T N 3.703 118.222 114.554 -0.058 0.000 2.842 10 T HA 0.412 4.762 4.350 -0.000 0.000 0.308 10 T C -0.049 174.548 174.700 -0.172 0.000 1.041 10 T CA -0.610 61.426 62.100 -0.107 0.000 0.964 10 T CB 0.201 69.047 68.868 -0.037 0.000 0.972 10 T HN 0.709 nan 8.240 nan 0.000 0.460 11 V N 5.015 124.761 119.914 -0.281 0.000 2.583 11 V HA -0.022 4.097 4.120 -0.000 0.000 0.302 11 V C 0.994 176.927 176.094 -0.267 0.000 1.033 11 V CA 0.046 62.126 62.300 -0.366 0.000 1.194 11 V CB -0.069 31.361 31.823 -0.656 0.000 0.879 11 V HN 0.799 nan 8.190 nan 0.000 0.482 12 D N 4.693 124.978 120.400 -0.193 0.000 2.367 12 D HA 0.165 4.805 4.640 -0.000 0.000 0.255 12 D C 1.160 177.414 176.300 -0.078 0.000 1.300 12 D CA 0.100 54.039 54.000 -0.101 0.000 0.959 12 D CB 0.966 41.733 40.800 -0.055 0.000 1.064 12 D HN 0.552 nan 8.370 nan 0.000 0.509 13 I N 1.455 121.990 120.570 -0.059 0.000 2.530 13 I HA -0.307 3.863 4.170 -0.000 0.000 0.257 13 I C 2.163 178.396 176.117 0.193 0.000 1.179 13 I CA 0.921 62.267 61.300 0.077 0.000 1.440 13 I CB 0.147 38.176 38.000 0.048 0.000 1.087 13 I HN 0.219 nan 8.210 nan 0.000 0.440 14 S N 0.137 115.906 115.700 0.114 0.000 2.377 14 S HA -0.127 4.343 4.470 -0.000 0.000 0.223 14 S C 1.799 176.482 174.600 0.137 0.000 1.030 14 S CA 0.698 58.965 58.200 0.112 0.000 0.970 14 S CB -0.225 63.015 63.200 0.067 0.000 0.830 14 S HN 0.489 nan 8.310 nan 0.000 0.473 15 Q N -0.331 119.549 119.800 0.133 0.000 2.378 15 Q HA 0.005 4.345 4.340 -0.000 0.000 0.205 15 Q C 0.213 176.381 176.000 0.279 0.000 0.954 15 Q CA 0.142 56.042 55.803 0.161 0.000 0.901 15 Q CB -0.312 28.479 28.738 0.088 0.000 0.981 15 Q HN 0.539 nan 8.270 nan 0.000 0.483 16 W N 2.633 123.963 121.300 0.050 0.000 2.314 16 W HA -0.092 4.568 4.660 -0.000 0.000 0.339 16 W C 0.841 177.498 176.519 0.230 0.000 1.293 16 W CA -0.049 57.331 57.345 0.059 0.000 1.288 16 W CB 0.409 29.856 29.460 -0.022 0.000 1.186 16 W HN 0.190 nan 8.180 nan 0.000 0.566 17 H N 3.324 122.455 119.070 0.101 0.000 2.502 17 H HA 0.086 4.642 4.556 -0.000 0.000 0.283 17 H C 1.688 176.845 175.328 -0.284 0.000 1.015 17 H CA 1.280 57.286 56.048 -0.069 0.000 1.298 17 H CB 0.156 29.900 29.762 -0.030 0.000 1.411 17 H HN 0.325 nan 8.280 nan 0.000 0.556 18 R N 1.155 121.255 120.500 -0.666 0.000 2.363 18 R HA 0.003 4.343 4.340 -0.000 0.000 0.236 18 R C 1.645 177.559 176.300 -0.644 0.000 0.966 18 R CA -0.003 55.578 56.100 -0.865 0.000 1.100 18 R CB 0.273 29.843 30.300 -1.216 0.000 1.125 18 R HN 0.122 nan 8.270 nan 0.000 0.514 19 K N 2.051 122.287 120.400 -0.273 0.000 2.020 19 K HA -0.209 4.111 4.320 -0.000 0.000 0.212 19 K C 1.516 178.156 176.600 0.066 0.000 1.050 19 K CA 1.837 58.131 56.287 0.010 0.000 0.929 19 K CB 0.004 32.577 32.500 0.122 0.000 0.714 19 K HN 0.136 nan 8.250 nan 0.000 0.443 20 E N -1.217 119.013 120.200 0.049 0.000 2.047 20 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 20 E C 2.003 178.527 176.600 -0.127 0.000 0.987 20 E CA 1.293 57.652 56.400 -0.069 0.000 0.799 20 E CB -0.153 29.439 29.700 -0.180 0.000 0.752 20 E HN 0.508 nan 8.360 nan 0.000 0.449 21 H N -0.094 118.914 119.070 -0.103 0.000 2.265 21 H HA -0.192 4.364 4.556 -0.000 0.000 0.295 21 H C 1.792 177.145 175.328 0.041 0.000 1.084 21 H CA 1.781 57.806 56.048 -0.039 0.000 1.261 21 H CB -0.800 28.992 29.762 0.049 0.000 1.360 21 H HN 0.176 nan 8.280 nan 0.000 0.487 22 F N 1.445 121.393 119.950 -0.002 0.000 2.091 22 F HA -0.277 4.250 4.527 0.000 0.000 0.299 22 F C 2.514 178.361 175.800 0.079 0.000 1.103 22 F CA 2.017 60.037 58.000 0.034 0.000 1.228 22 F CB -0.168 38.797 39.000 -0.058 0.000 0.984 22 F HN 0.127 nan 8.300 nan 0.000 0.477 23 E N 0.204 120.472 120.200 0.114 0.000 2.058 23 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 23 E C 2.216 178.735 176.600 -0.135 0.000 0.997 23 E CA 1.589 58.004 56.400 0.024 0.000 0.801 23 E CB -0.522 29.209 29.700 0.051 0.000 0.746 23 E HN 0.470 nan 8.360 nan 0.000 0.450 24 A N -0.084 122.595 122.820 -0.235 0.000 1.851 24 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 24 A C 2.027 179.352 177.584 -0.433 0.000 1.195 24 A CA 1.659 53.447 52.037 -0.415 0.000 0.622 24 A CB -1.105 17.498 19.000 -0.662 0.000 0.831 24 A HN 0.393 nan 8.150 nan 0.000 0.444 25 F N 0.023 119.903 119.950 -0.118 0.000 2.641 25 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 25 F C 2.509 178.300 175.800 -0.014 0.000 1.146 25 F CA 0.774 58.742 58.000 -0.052 0.000 1.464 25 F CB 0.008 39.017 39.000 0.015 0.000 1.101 25 F HN 0.235 nan 8.300 nan 0.000 0.585 26 Q N 0.043 119.809 119.800 -0.056 0.000 2.311 26 Q HA -0.041 4.299 4.340 -0.000 0.000 0.203 26 Q C 1.763 177.771 176.000 0.013 0.000 0.954 26 Q CA 1.284 57.047 55.803 -0.066 0.000 0.885 26 Q CB 0.016 28.576 28.738 -0.298 0.000 0.963 26 Q HN 0.502 nan 8.270 nan 0.000 0.471 27 S N -0.651 115.035 115.700 -0.023 0.000 3.152 27 S HA 0.063 4.533 4.470 -0.000 0.000 0.173 27 S C 1.859 176.449 174.600 -0.018 0.000 0.751 27 S CA 0.394 58.584 58.200 -0.017 0.000 0.933 27 S CB -0.859 62.316 63.200 -0.043 0.000 0.877 27 S HN 0.051 nan 8.310 nan 0.000 0.766 28 V N 1.219 121.093 119.914 -0.065 0.000 2.239 28 V HA 0.281 4.401 4.120 -0.000 0.000 0.242 28 V C 2.421 178.490 176.094 -0.041 0.000 1.038 28 V CA 1.368 63.635 62.300 -0.055 0.000 1.002 28 V CB -1.813 29.966 31.823 -0.073 0.000 0.641 28 V HN 0.734 nan 8.190 nan 0.000 0.449 29 A N 0.052 122.814 122.820 -0.096 0.000 2.215 29 A HA 0.015 4.335 4.320 -0.000 0.000 0.208 29 A C 1.205 178.902 177.584 0.189 0.000 1.296 29 A CA 0.187 52.204 52.037 -0.034 0.000 0.918 29 A CB -1.215 17.643 19.000 -0.238 0.000 0.806 29 A HN 0.720 nan 8.150 nan 0.000 0.490 30 Q N 0.471 120.359 119.800 0.146 0.000 2.274 30 Q HA 0.288 4.628 4.340 -0.000 0.000 0.280 30 Q C -0.305 175.779 176.000 0.139 0.000 1.047 30 Q CA 0.394 56.314 55.803 0.195 0.000 0.907 30 Q CB 0.147 28.974 28.738 0.150 0.000 1.171 30 Q HN 0.789 nan 8.270 nan 0.000 0.381 31 C N 0.591 119.938 119.300 0.078 0.000 3.241 31 C HA 0.787 5.247 4.460 -0.000 0.000 0.312 31 C C -0.248 174.637 174.990 -0.174 0.000 1.350 31 C CA -0.930 58.089 59.018 0.000 0.000 1.415 31 C CB 1.718 29.526 27.740 0.113 0.000 1.770 31 C HN 0.705 nan 8.230 nan 0.000 0.466 32 T N 0.901 115.429 114.554 -0.044 0.000 2.912 32 T HA 0.870 5.220 4.350 -0.000 0.000 0.288 32 T C -1.384 173.384 174.700 0.113 0.000 1.030 32 T CA -0.186 61.891 62.100 -0.037 0.000 1.020 32 T CB 1.163 70.047 68.868 0.026 0.000 1.056 32 T HN 1.113 nan 8.240 nan 0.000 0.480 33 Y N 0.189 120.463 120.300 -0.043 0.000 2.571 33 Y HA 0.706 5.256 4.550 -0.000 0.000 0.341 33 Y C -1.052 174.840 175.900 -0.013 0.000 1.076 33 Y CA -1.239 56.842 58.100 -0.032 0.000 1.029 33 Y CB 1.018 39.446 38.460 -0.053 0.000 1.308 33 Y HN 0.531 nan 8.280 nan 0.000 0.461 34 N N 1.608 120.356 118.700 0.080 0.000 2.269 34 N HA 0.596 5.336 4.740 -0.000 0.000 0.304 34 N C -1.857 173.722 175.510 0.115 0.000 1.072 34 N CA -1.006 52.071 53.050 0.044 0.000 0.802 34 N CB 2.082 40.604 38.487 0.059 0.000 1.348 34 N HN 0.713 nan 8.380 nan 0.000 0.484 35 Q N -0.208 119.655 119.800 0.105 0.000 2.377 35 Q HA 0.579 4.919 4.340 -0.000 0.000 0.279 35 Q C -1.539 174.563 176.000 0.170 0.000 1.049 35 Q CA -0.996 54.890 55.803 0.139 0.000 0.825 35 Q CB 1.763 30.586 28.738 0.141 0.000 1.401 35 Q HN 0.301 nan 8.270 nan 0.000 0.404 36 T N 0.553 115.226 114.554 0.198 0.000 2.932 36 T HA 0.718 5.068 4.350 -0.000 0.000 0.289 36 T C -1.092 173.715 174.700 0.178 0.000 1.039 36 T CA -0.744 61.509 62.100 0.255 0.000 1.024 36 T CB 1.908 70.999 68.868 0.373 0.000 1.090 36 T HN 0.412 nan 8.240 nan 0.000 0.496 37 V N 1.890 121.903 119.914 0.165 0.000 2.777 37 V HA 0.295 4.415 4.120 -0.000 0.000 0.306 37 V C -1.307 174.842 176.094 0.092 0.000 1.112 37 V CA -0.835 61.533 62.300 0.114 0.000 0.917 37 V CB 2.363 34.249 31.823 0.105 0.000 1.018 37 V HN 0.755 nan 8.190 nan 0.000 0.426 38 Q N 4.723 124.568 119.800 0.075 0.000 2.815 38 Q HA 0.289 4.629 4.340 -0.000 0.000 0.235 38 Q C -0.150 175.852 176.000 0.003 0.000 1.354 38 Q CA 0.092 55.926 55.803 0.053 0.000 0.953 38 Q CB 0.329 29.135 28.738 0.114 0.000 1.613 38 Q HN 0.583 nan 8.270 nan 0.000 0.572 39 L N 2.296 123.515 121.223 -0.006 0.000 2.584 39 L HA -0.025 4.315 4.340 -0.000 0.000 0.272 39 L C 0.525 177.372 176.870 -0.039 0.000 1.195 39 L CA 0.365 55.204 54.840 -0.003 0.000 0.920 39 L CB 0.493 42.562 42.059 0.017 0.000 1.173 39 L HN 0.415 nan 8.230 nan 0.000 0.489 40 D N 5.898 126.287 120.400 -0.018 0.000 2.339 40 D HA 0.089 4.729 4.640 -0.000 0.000 0.256 40 D C 0.705 177.011 176.300 0.011 0.000 1.214 40 D CA -0.130 53.855 54.000 -0.026 0.000 0.877 40 D CB 0.811 41.606 40.800 -0.008 0.000 1.111 40 D HN 0.559 nan 8.370 nan 0.000 0.478 41 I N 0.456 121.026 120.570 -0.001 0.000 4.240 41 I HA 0.091 4.261 4.170 -0.000 0.000 0.331 41 I C 1.392 177.571 176.117 0.104 0.000 1.381 41 I CA -0.526 60.836 61.300 0.103 0.000 1.136 41 I CB 0.297 38.378 38.000 0.136 0.000 1.137 41 I HN 0.050 nan 8.210 nan 0.000 0.411 42 T N 2.089 116.649 114.554 0.011 0.000 2.620 42 T HA -0.294 4.056 4.350 -0.000 0.000 0.267 42 T C 2.053 176.774 174.700 0.034 0.000 1.044 42 T CA 2.535 64.629 62.100 -0.010 0.000 1.161 42 T CB -0.338 68.520 68.868 -0.017 0.000 0.862 42 T HN 0.615 nan 8.240 nan 0.000 0.438 43 A N 0.285 123.151 122.820 0.077 0.000 1.970 43 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 43 A C 1.983 179.655 177.584 0.147 0.000 1.170 43 A CA 0.824 52.913 52.037 0.088 0.000 0.645 43 A CB -0.818 18.238 19.000 0.092 0.000 0.816 43 A HN 0.423 nan 8.150 nan 0.000 0.447 44 F N 0.542 120.542 119.950 0.083 0.000 2.026 44 F HA -0.189 4.338 4.527 -0.000 0.000 0.296 44 F C 1.976 177.873 175.800 0.162 0.000 1.133 44 F CA 1.942 60.028 58.000 0.144 0.000 1.188 44 F CB -0.392 38.691 39.000 0.138 0.000 0.968 44 F HN 0.166 nan 8.300 nan 0.000 0.476 45 L N 0.278 121.574 121.223 0.122 0.000 2.127 45 L HA -0.249 4.091 4.340 -0.000 0.000 0.211 45 L C 2.444 179.281 176.870 -0.056 0.000 1.089 45 L CA 1.547 56.395 54.840 0.015 0.000 0.757 45 L CB -0.507 41.501 42.059 -0.085 0.000 0.899 45 L HN 0.212 nan 8.230 nan 0.000 0.434 46 K N -0.895 119.479 120.400 -0.044 0.000 2.057 46 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 46 K C 1.857 178.414 176.600 -0.071 0.000 1.050 46 K CA 1.697 57.956 56.287 -0.047 0.000 0.935 46 K CB -0.253 32.229 32.500 -0.031 0.000 0.715 46 K HN 0.402 nan 8.250 nan 0.000 0.439 47 T N 1.581 116.080 114.554 -0.093 0.000 2.523 47 T HA -0.132 4.218 4.350 -0.000 0.000 0.253 47 T C 2.019 176.633 174.700 -0.144 0.000 1.139 47 T CA 1.492 63.506 62.100 -0.143 0.000 1.230 47 T CB -0.667 68.113 68.868 -0.147 0.000 0.871 47 T HN -0.121 nan 8.240 nan 0.000 0.396 48 V N 1.741 121.552 119.914 -0.172 0.000 2.346 48 V HA -0.386 3.734 4.120 -0.000 0.000 0.264 48 V C 2.280 178.389 176.094 0.024 0.000 1.132 48 V CA 2.273 64.549 62.300 -0.039 0.000 1.114 48 V CB -0.657 31.108 31.823 -0.097 0.000 0.780 48 V HN 0.509 nan 8.190 nan 0.000 0.456 49 K N -1.111 119.277 120.400 -0.019 0.000 2.323 49 K HA -0.015 4.305 4.320 -0.000 0.000 0.197 49 K C 2.079 178.651 176.600 -0.047 0.000 1.043 49 K CA 0.809 57.091 56.287 -0.008 0.000 0.997 49 K CB 0.052 32.551 32.500 -0.001 0.000 0.807 49 K HN 0.554 nan 8.250 nan 0.000 0.497 50 K N 0.590 120.940 120.400 -0.083 0.000 2.284 50 K HA 0.058 4.378 4.320 -0.000 0.000 0.198 50 K C 0.328 176.840 176.600 -0.146 0.000 1.048 50 K CA 0.157 56.385 56.287 -0.098 0.000 0.987 50 K CB 0.308 32.756 32.500 -0.088 0.000 0.800 50 K HN -0.019 nan 8.250 nan 0.000 0.486 51 N N 1.471 120.042 118.700 -0.214 0.000 2.317 51 N HA 0.016 4.756 4.740 -0.000 0.000 0.245 51 N C -0.749 174.609 175.510 -0.253 0.000 1.294 51 N CA 0.222 53.071 53.050 -0.334 0.000 0.924 51 N CB 0.563 38.703 38.487 -0.578 0.000 1.186 51 N HN 0.013 nan 8.380 nan 0.000 0.495 52 K N 0.809 121.051 120.400 -0.265 0.000 2.606 52 K HA 0.285 4.604 4.320 -0.000 0.000 0.196 52 K C -1.007 175.593 176.600 0.000 0.000 1.048 52 K CA -0.355 55.883 56.287 -0.082 0.000 1.017 52 K CB 0.301 32.778 32.500 -0.039 0.000 1.413 52 K HN 0.368 nan 8.250 nan 0.000 0.568 53 H N 0.842 119.969 119.070 0.095 0.000 2.463 53 H HA 0.301 4.857 4.556 -0.000 0.000 0.332 53 H C -0.372 175.075 175.328 0.197 0.000 1.127 53 H CA -1.000 55.149 56.048 0.168 0.000 1.238 53 H CB 1.324 31.215 29.762 0.215 0.000 1.478 53 H HN 0.078 nan 8.280 nan 0.000 0.499 54 K N 2.669 123.292 120.400 0.372 0.000 2.383 54 K HA -0.004 4.316 4.320 -0.000 0.000 0.286 54 K C 0.967 177.791 176.600 0.373 0.000 1.051 54 K CA -0.110 56.381 56.287 0.340 0.000 0.974 54 K CB 0.297 32.992 32.500 0.325 0.000 0.968 54 K HN 0.404 nan 8.250 nan 0.000 0.475 55 F N 3.718 123.815 119.950 0.245 0.000 2.027 55 F HA -0.390 4.137 4.527 -0.000 0.000 0.297 55 F C 1.836 177.856 175.800 0.368 0.000 1.129 55 F CA 1.826 59.998 58.000 0.286 0.000 1.195 55 F CB -0.338 38.827 39.000 0.275 0.000 0.960 55 F HN 0.694 nan 8.300 nan 0.000 0.485 56 Y N 1.805 122.351 120.300 0.410 0.000 1.997 56 Y HA -0.258 4.292 4.550 -0.000 0.000 0.265 56 Y C -0.556 175.321 175.900 -0.039 0.000 1.193 56 Y CA 2.379 60.615 58.100 0.226 0.000 1.106 56 Y CB -2.369 36.225 38.460 0.224 0.000 0.940 56 Y HN 0.110 nan 8.280 nan 0.000 0.494 57 P HA -0.063 nan 4.420 nan 0.000 0.221 57 P C 1.366 178.650 177.300 -0.026 0.000 1.150 57 P CA 2.150 64.913 63.100 -0.562 0.000 0.800 57 P CB -0.364 30.718 31.700 -1.030 0.000 0.787 58 A N -0.385 122.457 122.820 0.037 0.000 1.877 58 A HA -0.195 4.124 4.320 -0.000 0.000 0.216 58 A C 2.150 179.604 177.584 -0.216 0.000 1.186 58 A CA 1.364 53.318 52.037 -0.137 0.000 0.620 58 A CB -1.829 17.035 19.000 -0.225 0.000 0.822 58 A HN 0.097 nan 8.150 nan 0.000 0.443 59 F N 0.360 120.132 119.950 -0.297 0.000 2.102 59 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 59 F C 2.013 177.607 175.800 -0.343 0.000 1.105 59 F CA 1.672 59.386 58.000 -0.477 0.000 1.239 59 F CB -0.312 38.356 39.000 -0.554 0.000 0.991 59 F HN 0.168 nan 8.300 nan 0.000 0.474 60 I N -0.481 119.966 120.570 -0.204 0.000 2.151 60 I HA -0.420 3.750 4.170 -0.000 0.000 0.243 60 I C 2.681 178.623 176.117 -0.292 0.000 1.080 60 I CA 2.019 63.173 61.300 -0.243 0.000 1.339 60 I CB -0.875 36.954 38.000 -0.285 0.000 1.039 60 I HN 0.266 nan 8.210 nan 0.000 0.409 61 H N 1.216 120.094 119.070 -0.320 0.000 2.352 61 H HA -0.173 4.382 4.556 -0.000 0.000 0.299 61 H C 2.353 177.457 175.328 -0.373 0.000 1.097 61 H CA 1.900 57.722 56.048 -0.377 0.000 1.311 61 H CB 0.122 29.833 29.762 -0.085 0.000 1.377 61 H HN 0.238 nan 8.280 nan 0.000 0.504 62 I N 0.916 121.163 120.570 -0.537 0.000 2.127 62 I HA -0.316 3.854 4.170 -0.000 0.000 0.241 62 I C 2.817 178.559 176.117 -0.625 0.000 1.075 62 I CA 0.980 61.925 61.300 -0.592 0.000 1.334 62 I CB -0.831 36.705 38.000 -0.774 0.000 1.040 62 I HN 0.280 nan 8.210 nan 0.000 0.405 63 L N 0.885 121.640 121.223 -0.780 0.000 2.012 63 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 63 L C 2.810 179.270 176.870 -0.682 0.000 1.073 63 L CA 1.558 55.910 54.840 -0.813 0.000 0.748 63 L CB -0.787 40.782 42.059 -0.817 0.000 0.891 63 L HN 0.230 nan 8.230 nan 0.000 0.431 64 A N -0.541 122.028 122.820 -0.417 0.000 2.125 64 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 64 A C 2.381 179.460 177.584 -0.841 0.000 1.156 64 A CA 1.164 52.884 52.037 -0.528 0.000 0.671 64 A CB -0.406 18.441 19.000 -0.255 0.000 0.794 64 A HN 0.323 nan 8.150 nan 0.000 0.459 65 R N -0.754 119.395 120.500 -0.585 0.000 2.055 65 R HA 0.074 4.414 4.340 -0.000 0.000 0.226 65 R C 2.043 178.179 176.300 -0.274 0.000 1.135 65 R CA 1.098 57.003 56.100 -0.323 0.000 0.959 65 R CB -0.582 29.659 30.300 -0.099 0.000 0.854 65 R HN 0.507 nan 8.270 nan 0.000 0.431 66 L N 0.672 121.707 121.223 -0.314 0.000 2.013 66 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 66 L C 2.605 179.298 176.870 -0.294 0.000 1.073 66 L CA 1.288 55.947 54.840 -0.301 0.000 0.753 66 L CB -0.391 41.388 42.059 -0.467 0.000 0.890 66 L HN 0.214 nan 8.230 nan 0.000 0.432 67 M N -0.933 118.299 119.600 -0.613 0.000 2.213 67 M HA -0.143 4.336 4.480 -0.000 0.000 0.263 67 M C 1.345 177.462 176.300 -0.305 0.000 1.062 67 M CA 1.448 56.404 55.300 -0.573 0.000 1.105 67 M CB -1.037 30.869 32.600 -1.157 0.000 1.385 67 M HN 0.345 nan 8.290 nan 0.000 0.417 68 N N -0.027 118.428 118.700 -0.409 0.000 2.268 68 N HA 0.216 4.956 4.740 -0.000 0.000 0.204 68 N C 1.128 176.539 175.510 -0.165 0.000 1.124 68 N CA 0.256 53.130 53.050 -0.295 0.000 0.838 68 N CB 0.638 38.865 38.487 -0.433 0.000 0.994 68 N HN 0.254 nan 8.380 nan 0.000 0.489 69 A N 0.156 122.878 122.820 -0.162 0.000 2.063 69 A HA 0.081 4.401 4.320 -0.000 0.000 0.211 69 A C 0.368 177.713 177.584 -0.398 0.000 1.177 69 A CA 0.549 52.415 52.037 -0.284 0.000 0.759 69 A CB 0.177 18.963 19.000 -0.357 0.000 0.857 69 A HN 0.216 nan 8.150 nan 0.000 0.468 70 H N -1.090 118.006 119.070 0.044 0.000 2.689 70 H HA 0.230 4.786 4.556 -0.000 0.000 0.346 70 H C -2.245 173.061 175.328 -0.036 0.000 1.037 70 H CA -1.548 54.505 56.048 0.008 0.000 1.234 70 H CB 2.042 31.796 29.762 -0.014 0.000 1.572 70 H HN 0.080 nan 8.280 nan 0.000 0.524 71 P HA -0.153 nan 4.420 nan 0.000 0.220 71 P C 1.248 178.481 177.300 -0.112 0.000 1.152 71 P CA 0.946 64.019 63.100 -0.046 0.000 0.812 71 P CB 0.426 32.078 31.700 -0.080 0.000 0.792 72 E N 0.446 120.522 120.200 -0.206 0.000 2.169 72 E HA -0.221 4.129 4.350 -0.000 0.000 0.202 72 E C 1.547 177.976 176.600 -0.285 0.000 1.016 72 E CA 1.231 57.426 56.400 -0.341 0.000 0.817 72 E CB -1.543 27.785 29.700 -0.619 0.000 0.736 72 E HN 0.338 nan 8.360 nan 0.000 0.462 73 F N 0.857 120.787 119.950 -0.033 0.000 2.802 73 F HA 0.142 4.669 4.527 -0.000 0.000 0.300 73 F C 1.750 177.547 175.800 -0.006 0.000 1.168 73 F CA 0.160 58.135 58.000 -0.041 0.000 1.433 73 F CB 0.189 39.141 39.000 -0.081 0.000 1.115 73 F HN -0.136 nan 8.300 nan 0.000 0.582 74 R N -0.227 120.348 120.500 0.125 0.000 2.629 74 R HA 0.281 4.621 4.340 -0.000 0.000 0.408 74 R C -0.110 176.227 176.300 0.062 0.000 1.057 74 R CA -0.129 56.076 56.100 0.176 0.000 1.119 74 R CB 0.358 30.757 30.300 0.165 0.000 1.403 74 R HN 0.209 nan 8.270 nan 0.000 0.576 75 M N 0.840 120.436 119.600 -0.007 0.000 2.291 75 M HA 0.630 5.110 4.480 -0.000 0.000 0.324 75 M C 0.071 176.381 176.300 0.017 0.000 1.148 75 M CA -0.345 54.863 55.300 -0.153 0.000 1.104 75 M CB 1.532 33.972 32.600 -0.268 0.000 1.483 75 M HN 0.084 nan 8.290 nan 0.000 0.467 76 A N 1.946 124.706 122.820 -0.099 0.000 2.586 76 A HA 0.727 5.047 4.320 -0.000 0.000 0.291 76 A C -1.666 175.915 177.584 -0.006 0.000 1.062 76 A CA -0.757 51.339 52.037 0.099 0.000 0.666 76 A CB 1.602 20.646 19.000 0.073 0.000 1.281 76 A HN 0.691 nan 8.150 nan 0.000 0.421 77 M N 1.631 121.277 119.600 0.076 0.000 2.069 77 M HA 0.396 4.876 4.480 -0.000 0.000 0.349 77 M C -0.251 176.015 176.300 -0.057 0.000 1.194 77 M CA -0.612 54.715 55.300 0.045 0.000 1.081 77 M CB 0.002 32.666 32.600 0.108 0.000 1.500 77 M HN 0.600 nan 8.290 nan 0.000 0.438 78 K N 3.539 123.828 120.400 -0.185 0.000 2.339 78 K HA 0.372 4.692 4.320 -0.000 0.000 0.264 78 K C -0.327 176.213 176.600 -0.101 0.000 0.986 78 K CA -0.102 56.066 56.287 -0.199 0.000 0.866 78 K CB 0.701 32.883 32.500 -0.530 0.000 1.103 78 K HN 0.669 nan 8.250 nan 0.000 0.441 79 D N 3.330 123.717 120.400 -0.021 0.000 2.978 79 D HA -0.209 4.431 4.640 -0.000 0.000 0.205 79 D C 0.646 176.955 176.300 0.015 0.000 1.093 79 D CA 1.916 55.924 54.000 0.013 0.000 1.006 79 D CB -1.113 39.707 40.800 0.033 0.000 1.116 79 D HN 1.042 nan 8.370 nan 0.000 0.419 80 G N -0.509 108.296 108.800 0.009 0.000 2.184 80 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.206 80 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.206 80 G C -0.115 174.795 174.900 0.016 0.000 0.995 80 G CA 0.231 45.346 45.100 0.025 0.000 0.651 80 G HN 0.367 nan 8.290 nan 0.000 0.511 81 E N -0.531 119.654 120.200 -0.024 0.000 2.244 81 E HA 0.540 4.889 4.350 -0.000 0.000 0.266 81 E C -0.731 175.801 176.600 -0.114 0.000 0.914 81 E CA -1.179 55.188 56.400 -0.055 0.000 0.794 81 E CB 2.407 32.066 29.700 -0.067 0.000 1.210 81 E HN 0.175 nan 8.360 nan 0.000 0.414 82 L N 2.548 123.677 121.223 -0.157 0.000 2.433 82 L HA 0.133 4.473 4.340 -0.000 0.000 0.284 82 L C -0.912 175.737 176.870 -0.369 0.000 1.120 82 L CA 0.074 54.753 54.840 -0.269 0.000 0.879 82 L CB 0.248 42.020 42.059 -0.478 0.000 1.232 82 L HN 0.194 nan 8.230 nan 0.000 0.454 83 V N 6.899 126.564 119.914 -0.414 0.000 2.513 83 V HA 0.409 4.529 4.120 -0.000 0.000 0.299 83 V C 0.240 175.987 176.094 -0.578 0.000 1.035 83 V CA -0.631 61.368 62.300 -0.502 0.000 0.889 83 V CB 2.048 33.478 31.823 -0.656 0.000 0.988 83 V HN 0.531 nan 8.190 nan 0.000 0.440 84 I N 5.568 125.887 120.570 -0.418 0.000 2.269 84 I HA 0.190 4.360 4.170 -0.000 0.000 0.293 84 I C -0.242 175.764 176.117 -0.185 0.000 1.106 84 I CA -0.228 60.883 61.300 -0.315 0.000 1.248 84 I CB 0.220 38.089 38.000 -0.218 0.000 1.444 84 I HN 0.632 nan 8.210 nan 0.000 0.497 85 W N 5.525 126.812 121.300 -0.021 0.000 2.293 85 W HA -0.022 4.638 4.660 -0.000 0.000 0.342 85 W C 1.182 177.694 176.519 -0.012 0.000 1.274 85 W CA -0.647 56.709 57.345 0.019 0.000 1.290 85 W CB 0.147 29.596 29.460 -0.018 0.000 1.176 85 W HN 0.486 nan 8.180 nan 0.000 0.570 86 D N 0.997 121.558 120.400 0.269 0.000 2.219 86 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 86 D C 0.321 176.656 176.300 0.059 0.000 0.970 86 D CA 1.154 55.226 54.000 0.120 0.000 0.851 86 D CB 0.063 40.920 40.800 0.096 0.000 0.943 86 D HN 0.102 nan 8.370 nan 0.000 0.488 87 S N -0.768 114.951 115.700 0.031 0.000 2.548 87 S HA 0.496 4.966 4.470 -0.000 0.000 0.276 87 S C -0.750 173.639 174.600 -0.352 0.000 1.129 87 S CA -0.912 57.182 58.200 -0.176 0.000 0.931 87 S CB 2.404 65.474 63.200 -0.217 0.000 1.068 87 S HN 0.032 nan 8.310 nan 0.000 0.480 88 V N 1.584 121.274 119.914 -0.373 0.000 2.628 88 V HA 0.727 4.847 4.120 -0.000 0.000 0.306 88 V C -1.042 174.846 176.094 -0.344 0.000 1.045 88 V CA -0.566 61.548 62.300 -0.309 0.000 0.905 88 V CB 1.630 33.443 31.823 -0.016 0.000 0.997 88 V HN 0.897 nan 8.190 nan 0.000 0.436 89 H N 3.762 122.840 119.070 0.014 0.000 2.569 89 H HA 0.596 5.152 4.556 -0.000 0.000 0.357 89 H C -2.686 172.641 175.328 -0.002 0.000 1.153 89 H CA -1.897 54.202 56.048 0.086 0.000 1.193 89 H CB 2.564 32.357 29.762 0.052 0.000 1.602 89 H HN 0.577 nan 8.280 nan 0.000 0.523 90 P HA 0.085 nan 4.420 nan 0.000 0.278 90 P C -0.405 176.904 177.300 0.015 0.000 1.238 90 P CA -0.290 62.562 63.100 -0.413 0.000 0.794 90 P CB 1.137 32.719 31.700 -0.196 0.000 0.955 91 C N 6.007 125.204 119.300 -0.172 0.000 2.547 91 C HA 0.643 5.103 4.460 -0.000 0.000 0.327 91 C C -0.793 174.277 174.990 0.134 0.000 1.076 91 C CA -0.503 58.513 59.018 -0.003 0.000 1.390 91 C CB -1.451 26.169 27.740 -0.200 0.000 1.918 91 C HN 0.630 nan 8.230 nan 0.000 0.438 92 Y N 2.606 123.003 120.300 0.161 0.000 2.630 92 Y HA 0.853 5.403 4.550 -0.000 0.000 0.337 92 Y C 0.183 176.272 175.900 0.315 0.000 1.051 92 Y CA -0.853 57.384 58.100 0.229 0.000 1.121 92 Y CB 0.642 39.177 38.460 0.125 0.000 1.299 92 Y HN 0.524 nan 8.280 nan 0.000 0.498 93 T N -0.319 114.575 114.554 0.566 0.000 2.867 93 T HA 0.704 5.054 4.350 -0.000 0.000 0.282 93 T C -0.795 174.221 174.700 0.527 0.000 1.000 93 T CA -0.699 61.683 62.100 0.470 0.000 1.042 93 T CB 1.289 70.420 68.868 0.438 0.000 0.973 93 T HN 0.636 nan 8.240 nan 0.000 0.465 94 V N 3.361 123.490 119.914 0.358 0.000 2.513 94 V HA 0.554 4.673 4.120 -0.000 0.000 0.299 94 V C -0.633 175.519 176.094 0.095 0.000 1.035 94 V CA -1.022 61.432 62.300 0.258 0.000 0.889 94 V CB 1.340 33.248 31.823 0.142 0.000 0.988 94 V HN 0.919 nan 8.190 nan 0.000 0.440 95 F N 4.335 124.267 119.950 -0.030 0.000 2.421 95 F HA 0.570 5.096 4.527 -0.000 0.000 0.337 95 F C 0.144 175.822 175.800 -0.203 0.000 1.105 95 F CA -0.381 57.592 58.000 -0.045 0.000 1.049 95 F CB 0.915 40.003 39.000 0.146 0.000 1.139 95 F HN 0.535 nan 8.300 nan 0.000 0.479 96 H N 6.465 125.000 119.070 -0.892 0.000 2.718 96 H HA 0.197 4.753 4.556 -0.000 0.000 0.295 96 H C 0.669 175.553 175.328 -0.739 0.000 1.051 96 H CA -0.348 55.364 56.048 -0.560 0.000 1.260 96 H CB 0.911 30.505 29.762 -0.281 0.000 1.403 96 H HN 0.736 nan 8.280 nan 0.000 0.488 97 E N 1.748 121.744 120.200 -0.341 0.000 2.085 97 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 97 E C 1.378 177.989 176.600 0.018 0.000 0.994 97 E CA 0.895 57.282 56.400 -0.023 0.000 0.801 97 E CB 0.245 30.045 29.700 0.168 0.000 0.743 97 E HN 0.636 nan 8.360 nan 0.000 0.453 98 Q N -0.435 119.367 119.800 0.003 0.000 2.152 98 Q HA -0.158 4.182 4.340 -0.000 0.000 0.206 98 Q C 1.891 177.893 176.000 0.004 0.000 0.985 98 Q CA 2.178 57.986 55.803 0.010 0.000 0.863 98 Q CB 0.018 28.752 28.738 -0.006 0.000 0.904 98 Q HN 0.370 nan 8.270 nan 0.000 0.422 99 T N -4.904 109.639 114.554 -0.018 0.000 3.058 99 T HA 0.168 4.518 4.350 -0.000 0.000 0.278 99 T C -0.230 174.477 174.700 0.012 0.000 0.974 99 T CA 0.031 62.127 62.100 -0.007 0.000 0.893 99 T CB 0.493 69.347 68.868 -0.023 0.000 1.138 99 T HN 0.325 nan 8.240 nan 0.000 0.529 100 E N 1.348 121.548 120.200 0.000 0.000 2.694 100 E HA -0.182 4.167 4.350 -0.000 0.000 0.272 100 E C -0.007 176.693 176.600 0.168 0.000 1.040 100 E CA 0.827 57.312 56.400 0.142 0.000 0.809 100 E CB -2.655 27.145 29.700 0.168 0.000 1.389 100 E HN 0.870 nan 8.360 nan 0.000 0.413 101 T N -1.720 112.846 114.554 0.020 0.000 2.883 101 T HA 0.795 5.145 4.350 -0.000 0.000 0.284 101 T C -0.230 174.590 174.700 0.199 0.000 1.041 101 T CA -0.876 61.325 62.100 0.168 0.000 1.007 101 T CB 1.864 70.787 68.868 0.091 0.000 1.220 101 T HN 0.312 nan 8.240 nan 0.000 0.552 102 F N -0.851 119.163 119.950 0.107 0.000 2.588 102 F HA 0.879 5.406 4.527 -0.000 0.000 0.314 102 F C -0.713 175.159 175.800 0.121 0.000 1.069 102 F CA -0.948 57.084 58.000 0.053 0.000 0.931 102 F CB 1.657 40.798 39.000 0.236 0.000 1.260 102 F HN 0.713 nan 8.300 nan 0.000 0.465 103 S N 0.273 115.977 115.700 0.007 0.000 2.715 103 S HA 0.764 5.234 4.470 -0.000 0.000 0.307 103 S C -1.244 173.354 174.600 -0.004 0.000 1.119 103 S CA -1.032 57.135 58.200 -0.056 0.000 0.937 103 S CB 1.684 64.949 63.200 0.109 0.000 1.150 103 S HN 0.687 nan 8.310 nan 0.000 0.521 104 S N 0.913 116.424 115.700 -0.315 0.000 2.502 104 S HA 0.634 5.104 4.470 -0.000 0.000 0.304 104 S C -1.201 173.151 174.600 -0.413 0.000 1.097 104 S CA -0.638 57.341 58.200 -0.368 0.000 1.045 104 S CB 0.701 63.474 63.200 -0.713 0.000 1.019 104 S HN 0.526 nan 8.310 nan 0.000 0.481 105 L N 4.060 125.019 121.223 -0.439 0.000 2.386 105 L HA 0.676 5.015 4.340 -0.000 0.000 0.271 105 L C -1.219 175.339 176.870 -0.521 0.000 0.993 105 L CA -0.669 53.862 54.840 -0.515 0.000 0.819 105 L CB 1.374 43.076 42.059 -0.596 0.000 1.294 105 L HN 0.795 nan 8.230 nan 0.000 0.414 106 W N 2.507 123.670 121.300 -0.228 0.000 2.719 106 W HA 0.752 5.412 4.660 -0.000 0.000 0.352 106 W C -1.407 175.192 176.519 0.133 0.000 1.085 106 W CA -0.947 56.368 57.345 -0.050 0.000 1.187 106 W CB 1.403 30.861 29.460 -0.003 0.000 1.417 106 W HN 0.359 nan 8.180 nan 0.000 0.557 107 S N 1.282 117.448 115.700 0.778 0.000 2.677 107 S HA 0.122 4.591 4.470 -0.000 0.000 0.283 107 S C -0.688 174.328 174.600 0.693 0.000 1.159 107 S CA -0.751 57.835 58.200 0.643 0.000 1.001 107 S CB 1.792 65.362 63.200 0.617 0.000 1.032 107 S HN 0.508 nan 8.310 nan 0.000 0.487 108 E N 2.791 123.304 120.200 0.522 0.000 2.558 108 E HA -0.071 4.279 4.350 -0.000 0.000 0.255 108 E C -0.655 176.278 176.600 0.556 0.000 0.968 108 E CA -0.061 56.480 56.400 0.234 0.000 0.939 108 E CB 0.254 30.020 29.700 0.109 0.000 0.921 108 E HN 0.544 nan 8.360 nan 0.000 0.477 109 Y N 5.126 125.769 120.300 0.573 0.000 2.457 109 Y HA 0.153 4.703 4.550 -0.000 0.000 0.341 109 Y C -0.507 175.577 175.900 0.308 0.000 1.240 109 Y CA 0.226 58.566 58.100 0.400 0.000 1.437 109 Y CB 0.595 39.229 38.460 0.289 0.000 1.328 109 Y HN 0.610 nan 8.280 nan 0.000 0.588 110 H N 3.912 122.586 119.070 -0.660 0.000 2.996 110 H HA 0.147 4.702 4.556 -0.000 0.000 0.368 110 H C 0.157 174.902 175.328 -0.973 0.000 1.185 110 H CA -0.502 55.124 56.048 -0.703 0.000 1.160 110 H CB 2.001 31.682 29.762 -0.135 0.000 1.820 110 H HN 0.761 nan 8.280 nan 0.000 0.547 111 D N 0.680 120.821 120.400 -0.433 0.000 2.182 111 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 111 D C 0.344 176.763 176.300 0.197 0.000 0.986 111 D CA 1.376 55.354 54.000 -0.037 0.000 0.847 111 D CB 0.138 40.989 40.800 0.085 0.000 0.942 111 D HN 0.470 nan 8.370 nan 0.000 0.467 112 D N -0.447 120.036 120.400 0.139 0.000 2.339 112 D HA -0.043 4.597 4.640 -0.000 0.000 0.256 112 D C 0.859 177.182 176.300 0.039 0.000 1.214 112 D CA -0.370 53.704 54.000 0.124 0.000 0.877 112 D CB 0.472 41.304 40.800 0.054 0.000 1.111 112 D HN -0.211 nan 8.370 nan 0.000 0.478 113 F N 4.625 124.494 119.950 -0.136 0.000 2.091 113 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 113 F C 1.977 177.671 175.800 -0.176 0.000 1.103 113 F CA 1.589 59.320 58.000 -0.448 0.000 1.228 113 F CB -0.018 38.947 39.000 -0.059 0.000 0.984 113 F HN 0.428 nan 8.300 nan 0.000 0.477 114 R N -0.218 120.127 120.500 -0.259 0.000 2.115 114 R HA -0.149 4.191 4.340 -0.000 0.000 0.226 114 R C 2.436 178.584 176.300 -0.254 0.000 1.100 114 R CA 1.220 57.092 56.100 -0.380 0.000 0.980 114 R CB -0.377 29.884 30.300 -0.065 0.000 0.875 114 R HN 0.482 nan 8.270 nan 0.000 0.445 115 Q N -0.342 119.393 119.800 -0.108 0.000 2.050 115 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 115 Q C 1.796 177.790 176.000 -0.010 0.000 0.980 115 Q CA 1.665 57.445 55.803 -0.039 0.000 0.840 115 Q CB -0.125 28.537 28.738 -0.126 0.000 0.898 115 Q HN 0.289 nan 8.270 nan 0.000 0.424 116 F N 0.807 120.644 119.950 -0.188 0.000 2.134 116 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 116 F C 1.840 177.545 175.800 -0.157 0.000 1.097 116 F CA 0.966 58.907 58.000 -0.098 0.000 1.264 116 F CB -0.334 38.626 39.000 -0.066 0.000 1.001 116 F HN 0.092 nan 8.300 nan 0.000 0.479 117 L N -0.402 120.474 121.223 -0.578 0.000 2.265 117 L HA -0.234 4.106 4.340 -0.000 0.000 0.215 117 L C 2.256 178.883 176.870 -0.406 0.000 1.117 117 L CA 1.359 55.801 54.840 -0.663 0.000 0.782 117 L CB -0.739 40.723 42.059 -0.994 0.000 0.914 117 L HN 0.274 nan 8.230 nan 0.000 0.441 118 H N -0.749 118.154 119.070 -0.279 0.000 2.415 118 H HA -0.004 4.552 4.556 -0.000 0.000 0.297 118 H C 2.239 177.468 175.328 -0.164 0.000 1.048 118 H CA 0.896 56.838 56.048 -0.176 0.000 1.365 118 H CB 0.447 30.127 29.762 -0.136 0.000 1.421 118 H HN 0.228 nan 8.280 nan 0.000 0.533 119 I N 0.486 121.021 120.570 -0.058 0.000 2.252 119 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 119 I C 2.363 178.401 176.117 -0.133 0.000 1.102 119 I CA 0.954 62.221 61.300 -0.055 0.000 1.385 119 I CB -1.221 36.812 38.000 0.054 0.000 1.064 119 I HN 0.179 nan 8.210 nan 0.000 0.414 120 Y N 2.138 122.141 120.300 -0.495 0.000 2.114 120 Y HA -0.298 4.251 4.550 -0.000 0.000 0.282 120 Y C 2.827 178.612 175.900 -0.191 0.000 1.165 120 Y CA 2.077 59.903 58.100 -0.456 0.000 1.148 120 Y CB -0.374 37.631 38.460 -0.758 0.000 0.972 120 Y HN 0.073 nan 8.280 nan 0.000 0.504 121 S N -0.291 115.247 115.700 -0.270 0.000 2.371 121 S HA -0.235 4.235 4.470 -0.000 0.000 0.224 121 S C 1.925 176.409 174.600 -0.194 0.000 1.029 121 S CA 1.177 59.225 58.200 -0.252 0.000 0.978 121 S CB -0.427 62.711 63.200 -0.103 0.000 0.833 121 S HN 0.714 nan 8.310 nan 0.000 0.466 122 Q N 1.118 120.844 119.800 -0.124 0.000 2.226 122 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 122 Q C 0.940 176.875 176.000 -0.109 0.000 0.975 122 Q CA 1.557 57.301 55.803 -0.099 0.000 0.866 122 Q CB -0.064 28.639 28.738 -0.058 0.000 0.915 122 Q HN 0.340 nan 8.270 nan 0.000 0.440 123 D N -0.312 120.030 120.400 -0.098 0.000 2.162 123 D HA -0.062 4.578 4.640 -0.000 0.000 0.205 123 D C 2.009 178.287 176.300 -0.037 0.000 0.964 123 D CA 0.951 54.958 54.000 0.010 0.000 0.847 123 D CB 0.001 40.810 40.800 0.015 0.000 0.988 123 D HN 0.145 nan 8.370 nan 0.000 0.480 124 V N 1.832 121.621 119.914 -0.209 0.000 2.407 124 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 124 V C 2.544 178.575 176.094 -0.105 0.000 1.055 124 V CA 1.755 63.948 62.300 -0.179 0.000 1.049 124 V CB -0.712 30.901 31.823 -0.350 0.000 0.662 124 V HN 0.149 nan 8.190 nan 0.000 0.455 125 A N -1.491 121.246 122.820 -0.138 0.000 1.859 125 A HA -0.309 4.011 4.320 -0.000 0.000 0.217 125 A C 2.296 179.781 177.584 -0.165 0.000 1.198 125 A CA 2.538 54.501 52.037 -0.123 0.000 0.629 125 A CB -1.149 17.777 19.000 -0.123 0.000 0.830 125 A HN 0.569 nan 8.150 nan 0.000 0.446 126 C N -3.146 115.993 119.300 -0.269 0.000 2.634 126 C HA 0.299 4.759 4.460 -0.000 0.000 0.268 126 C C 1.993 176.563 174.990 -0.700 0.000 1.322 126 C CA 0.446 59.174 59.018 -0.484 0.000 1.737 126 C CB -1.075 26.316 27.740 -0.581 0.000 1.976 126 C HN 0.688 nan 8.230 nan 0.000 0.547 127 Y N -1.076 119.176 120.300 -0.081 0.000 2.526 127 Y HA 0.270 4.820 4.550 -0.000 0.000 0.265 127 Y C 2.427 178.314 175.900 -0.021 0.000 1.092 127 Y CA 0.683 58.741 58.100 -0.070 0.000 1.277 127 Y CB -0.967 37.426 38.460 -0.111 0.000 1.228 127 Y HN 0.140 nan 8.280 nan 0.000 0.507 128 G N 0.924 109.791 108.800 0.112 0.000 2.708 128 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.210 128 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.210 128 G C 0.821 175.844 174.900 0.204 0.000 1.141 128 G CA 0.897 46.100 45.100 0.171 0.000 0.788 128 G HN 0.632 nan 8.290 nan 0.000 0.531 129 E N -0.673 119.570 120.200 0.072 0.000 2.630 129 E HA 0.078 4.428 4.350 -0.000 0.000 0.218 129 E C 0.355 176.839 176.600 -0.194 0.000 0.977 129 E CA -0.732 55.648 56.400 -0.034 0.000 1.038 129 E CB 0.087 29.779 29.700 -0.013 0.000 1.051 129 E HN 0.125 nan 8.360 nan 0.000 0.487 130 N N 2.350 120.991 118.700 -0.099 0.000 2.406 130 N HA 0.025 4.765 4.740 -0.000 0.000 0.265 130 N C 0.624 176.019 175.510 -0.192 0.000 1.203 130 N CA -0.026 52.972 53.050 -0.085 0.000 0.945 130 N CB 0.704 39.224 38.487 0.055 0.000 1.165 130 N HN 0.263 nan 8.380 nan 0.000 0.485 131 L N 1.809 122.876 121.223 -0.259 0.000 2.450 131 L HA -0.011 4.329 4.340 -0.000 0.000 0.224 131 L C 1.285 178.100 176.870 -0.091 0.000 1.149 131 L CA 0.053 54.730 54.840 -0.271 0.000 0.816 131 L CB -0.810 41.125 42.059 -0.207 0.000 0.932 131 L HN 0.533 nan 8.230 nan 0.000 0.449 132 A N -0.569 122.234 122.820 -0.028 0.000 2.615 132 A HA -0.203 4.117 4.320 -0.000 0.000 0.230 132 A C 0.922 178.552 177.584 0.076 0.000 1.062 132 A CA 0.287 52.350 52.037 0.044 0.000 0.758 132 A CB -0.062 18.977 19.000 0.063 0.000 0.995 132 A HN 0.297 nan 8.150 nan 0.000 0.511 133 Y N 1.258 121.525 120.300 -0.055 0.000 2.153 133 Y HA 0.066 4.616 4.550 -0.000 0.000 0.289 133 Y C 0.222 175.971 175.900 -0.251 0.000 1.127 133 Y CA 1.010 59.010 58.100 -0.168 0.000 1.131 133 Y CB -0.181 38.254 38.460 -0.042 0.000 0.995 133 Y HN 0.460 nan 8.280 nan 0.000 0.505 134 F N 1.428 121.302 119.950 -0.125 0.000 2.451 134 F HA 0.361 4.888 4.527 -0.000 0.000 0.367 134 F C -1.903 173.851 175.800 -0.077 0.000 1.100 134 F CA -2.211 55.687 58.000 -0.170 0.000 1.171 134 F CB 1.187 40.080 39.000 -0.178 0.000 1.405 134 F HN -0.086 nan 8.300 nan 0.000 0.482 135 P HA -0.078 nan 4.420 nan 0.000 0.233 135 P C -0.034 177.134 177.300 -0.220 0.000 1.167 135 P CA 0.935 64.008 63.100 -0.045 0.000 0.770 135 P CB 0.086 31.785 31.700 -0.001 0.000 0.837 136 K N -1.553 118.674 120.400 -0.289 0.000 2.972 136 K HA 0.542 4.862 4.320 -0.000 0.000 0.209 136 K C 0.782 177.419 176.600 0.061 0.000 1.128 136 K CA -0.358 55.706 56.287 -0.372 0.000 1.024 136 K CB -0.072 31.827 32.500 -1.001 0.000 0.754 136 K HN -0.002 nan 8.250 nan 0.000 0.454 137 G N 1.421 110.350 108.800 0.214 0.000 2.633 137 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.263 137 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.263 137 G C -0.228 175.023 174.900 0.584 0.000 1.310 137 G CA 0.315 45.624 45.100 0.349 0.000 0.914 137 G HN 0.597 nan 8.290 nan 0.000 0.569 138 F N -1.780 118.190 119.950 0.033 0.000 2.706 138 F HA 0.886 5.413 4.527 -0.000 0.000 0.328 138 F C 0.055 175.707 175.800 -0.247 0.000 1.123 138 F CA -1.049 56.893 58.000 -0.097 0.000 0.978 138 F CB 1.463 40.230 39.000 -0.387 0.000 1.404 138 F HN 0.976 nan 8.300 nan 0.000 0.497 139 I N -1.996 118.326 120.570 -0.413 0.000 3.006 139 I HA 0.483 4.653 4.170 -0.000 0.000 0.306 139 I C -0.581 175.327 176.117 -0.347 0.000 1.250 139 I CA -1.064 59.911 61.300 -0.542 0.000 0.996 139 I CB 2.680 40.207 38.000 -0.788 0.000 1.261 139 I HN 0.817 nan 8.210 nan 0.000 0.442 140 E N 1.404 121.378 120.200 -0.376 0.000 2.489 140 E HA 0.032 4.382 4.350 -0.000 0.000 0.193 140 E C -0.177 176.174 176.600 -0.415 0.000 1.057 140 E CA 0.070 56.344 56.400 -0.210 0.000 0.866 140 E CB -0.335 29.316 29.700 -0.082 0.000 0.916 140 E HN 0.671 nan 8.360 nan 0.000 0.500 141 N N 1.774 120.052 118.700 -0.702 0.000 2.813 141 N HA 0.186 4.926 4.740 -0.000 0.000 0.282 141 N C -0.838 174.439 175.510 -0.388 0.000 1.748 141 N CA -0.277 52.284 53.050 -0.814 0.000 0.860 141 N CB 0.150 37.757 38.487 -1.467 0.000 1.204 141 N HN 0.018 nan 8.380 nan 0.000 0.490 142 M N 0.264 119.719 119.600 -0.241 0.000 2.716 142 M HA 0.651 5.131 4.480 -0.000 0.000 0.307 142 M C -0.778 175.418 176.300 -0.172 0.000 1.223 142 M CA -1.165 53.980 55.300 -0.258 0.000 0.871 142 M CB 1.989 34.319 32.600 -0.450 0.000 1.739 142 M HN 0.150 nan 8.290 nan 0.000 0.475 143 F N -0.951 118.821 119.950 -0.296 0.000 2.611 143 F HA 0.922 5.449 4.527 -0.000 0.000 0.324 143 F C -1.677 174.007 175.800 -0.194 0.000 1.061 143 F CA -1.204 56.707 58.000 -0.149 0.000 0.954 143 F CB 1.096 40.126 39.000 0.049 0.000 1.301 143 F HN 0.329 nan 8.300 nan 0.000 0.482 144 F N 0.725 120.797 119.950 0.204 0.000 2.522 144 F HA 0.746 5.273 4.527 0.000 0.000 0.324 144 F C -0.628 175.330 175.800 0.263 0.000 1.077 144 F CA -1.225 56.867 58.000 0.153 0.000 0.944 144 F CB 2.288 41.447 39.000 0.265 0.000 1.175 144 F HN 0.338 nan 8.300 nan 0.000 0.468 145 V N 1.579 121.742 119.914 0.414 0.000 2.567 145 V HA 0.415 4.535 4.120 -0.000 0.000 0.298 145 V C -1.108 175.236 176.094 0.416 0.000 1.047 145 V CA -0.867 61.676 62.300 0.406 0.000 0.880 145 V CB 1.689 33.684 31.823 0.286 0.000 1.009 145 V HN 0.771 nan 8.190 nan 0.000 0.429 146 S N 3.344 119.242 115.700 0.331 0.000 2.498 146 S HA 0.785 5.255 4.470 -0.000 0.000 0.317 146 S C 0.227 174.924 174.600 0.162 0.000 1.090 146 S CA -0.483 57.851 58.200 0.223 0.000 1.089 146 S CB 1.805 65.041 63.200 0.061 0.000 0.997 146 S HN 1.103 nan 8.310 nan 0.000 0.470 147 A N 2.668 125.581 122.820 0.155 0.000 2.450 147 A HA 0.422 4.742 4.320 -0.000 0.000 0.255 147 A C 0.516 177.995 177.584 -0.175 0.000 1.096 147 A CA -0.473 51.519 52.037 -0.075 0.000 0.778 147 A CB -0.117 18.722 19.000 -0.269 0.000 1.031 147 A HN 0.932 nan 8.150 nan 0.000 0.494 148 N N 4.081 122.631 118.700 -0.249 0.000 2.725 148 N HA 0.195 4.935 4.740 -0.000 0.000 0.248 148 N C -2.519 172.729 175.510 -0.437 0.000 1.402 148 N CA -1.228 51.672 53.050 -0.250 0.000 0.766 148 N CB 1.599 40.129 38.487 0.071 0.000 1.223 148 N HN 0.373 nan 8.380 nan 0.000 0.515 149 P HA 0.062 nan 4.420 nan 0.000 0.253 149 P C 0.542 177.347 177.300 -0.825 0.000 1.260 149 P CA 0.127 62.708 63.100 -0.865 0.000 0.800 149 P CB -0.188 30.949 31.700 -0.939 0.000 1.162 150 W N -0.388 120.836 121.300 -0.126 0.000 2.863 150 W HA 0.282 4.942 4.660 0.000 0.000 0.258 150 W C 0.409 176.900 176.519 -0.048 0.000 1.298 150 W CA 0.120 57.406 57.345 -0.100 0.000 1.451 150 W CB 0.327 29.724 29.460 -0.105 0.000 1.107 150 W HN -0.229 nan 8.180 nan 0.000 0.641 151 V N 0.209 120.233 119.914 0.183 0.000 2.969 151 V HA 0.169 4.289 4.120 -0.000 0.000 0.304 151 V C -0.176 175.987 176.094 0.114 0.000 1.192 151 V CA -0.533 61.862 62.300 0.157 0.000 0.962 151 V CB 2.317 34.267 31.823 0.211 0.000 1.045 151 V HN -0.228 nan 8.190 nan 0.000 0.428 152 S N 5.536 121.237 115.700 0.002 0.000 3.812 152 S HA 0.321 4.791 4.470 -0.000 0.000 0.195 152 S C -0.135 174.363 174.600 -0.171 0.000 1.460 152 S CA -0.434 57.696 58.200 -0.117 0.000 1.052 152 S CB -0.886 62.191 63.200 -0.206 0.000 1.385 152 S HN 0.574 nan 8.310 nan 0.000 0.490 153 F N -0.285 119.705 119.950 0.066 0.000 2.595 153 F HA 0.214 4.741 4.527 0.000 0.000 0.359 153 F C 1.527 177.377 175.800 0.084 0.000 1.147 153 F CA -0.286 57.763 58.000 0.082 0.000 1.341 153 F CB 0.044 39.143 39.000 0.165 0.000 1.104 153 F HN 0.066 nan 8.300 nan 0.000 0.603 154 T N 0.196 114.892 114.554 0.236 0.000 3.035 154 T HA 0.070 4.420 4.350 -0.000 0.000 0.259 154 T C 0.261 175.159 174.700 0.330 0.000 1.078 154 T CA 1.013 63.223 62.100 0.183 0.000 1.132 154 T CB -0.199 68.725 68.868 0.092 0.000 0.900 154 T HN 0.699 nan 8.240 nan 0.000 0.480 155 S N -0.339 115.630 115.700 0.449 0.000 2.536 155 S HA 0.656 5.126 4.470 -0.000 0.000 0.271 155 S C -2.118 172.605 174.600 0.206 0.000 1.134 155 S CA -0.721 57.694 58.200 0.357 0.000 0.897 155 S CB 1.207 64.497 63.200 0.150 0.000 1.094 155 S HN 0.215 nan 8.310 nan 0.000 0.473 156 F N 3.509 123.384 119.950 -0.125 0.000 2.671 156 F HA 0.515 5.042 4.527 0.000 0.000 0.332 156 F C -1.366 174.329 175.800 -0.175 0.000 1.189 156 F CA -0.448 57.310 58.000 -0.403 0.000 0.988 156 F CB 1.242 39.693 39.000 -0.916 0.000 1.258 156 F HN 0.545 nan 8.300 nan 0.000 0.471 157 D N 6.489 126.520 120.400 -0.615 0.000 2.671 157 D HA 0.351 4.991 4.640 -0.000 0.000 0.232 157 D C -1.239 174.836 176.300 -0.375 0.000 1.114 157 D CA -0.432 53.391 54.000 -0.296 0.000 0.858 157 D CB 3.277 43.995 40.800 -0.137 0.000 1.544 157 D HN 0.464 nan 8.370 nan 0.000 0.471 158 L N 1.969 123.124 121.223 -0.113 0.000 2.280 158 L HA 0.314 4.654 4.340 -0.000 0.000 0.287 158 L C -0.334 176.513 176.870 -0.039 0.000 1.023 158 L CA -0.432 54.381 54.840 -0.044 0.000 0.819 158 L CB 0.818 42.937 42.059 0.100 0.000 1.212 158 L HN 0.346 nan 8.230 nan 0.000 0.420 159 N N 5.023 123.681 118.700 -0.070 0.000 2.707 159 N HA 0.154 4.894 4.740 -0.000 0.000 0.235 159 N C -1.240 174.238 175.510 -0.054 0.000 1.028 159 N CA -0.423 52.598 53.050 -0.049 0.000 0.906 159 N CB 1.514 39.966 38.487 -0.057 0.000 1.131 159 N HN 0.322 nan 8.380 nan 0.000 0.509 160 V N 3.197 123.083 119.914 -0.047 0.000 2.508 160 V HA 0.144 4.264 4.120 -0.000 0.000 0.281 160 V C 1.539 177.590 176.094 -0.072 0.000 1.041 160 V CA 0.132 62.370 62.300 -0.103 0.000 1.016 160 V CB 0.969 32.703 31.823 -0.148 0.000 0.984 160 V HN 0.806 nan 8.190 nan 0.000 0.478 161 A N 5.591 128.361 122.820 -0.083 0.000 1.978 161 A HA -0.050 4.269 4.320 -0.000 0.000 0.220 161 A C 0.852 178.414 177.584 -0.036 0.000 1.170 161 A CA 1.287 53.292 52.037 -0.053 0.000 0.636 161 A CB -0.202 18.767 19.000 -0.053 0.000 0.810 161 A HN 0.805 nan 8.150 nan 0.000 0.448 162 N N -0.927 117.741 118.700 -0.053 0.000 2.500 162 N HA 0.425 5.165 4.740 -0.000 0.000 0.291 162 N C -0.239 175.263 175.510 -0.013 0.000 1.092 162 N CA 0.028 53.063 53.050 -0.026 0.000 0.890 162 N CB 1.551 40.011 38.487 -0.044 0.000 1.466 162 N HN 0.504 nan 8.380 nan 0.000 0.507 163 M N -1.954 117.695 119.600 0.081 0.000 2.414 163 M HA 0.367 4.847 4.480 -0.000 0.000 0.357 163 M C -0.973 175.472 176.300 0.241 0.000 1.059 163 M CA -0.326 55.105 55.300 0.219 0.000 0.959 163 M CB 0.407 33.154 32.600 0.245 0.000 1.522 163 M HN -0.121 nan 8.290 nan 0.000 0.551 164 D N 3.781 124.252 120.400 0.118 0.000 2.472 164 D HA 0.044 4.684 4.640 -0.000 0.000 0.248 164 D C 0.429 176.676 176.300 -0.090 0.000 1.174 164 D CA 0.937 54.966 54.000 0.048 0.000 0.883 164 D CB 0.414 41.234 40.800 0.034 0.000 1.149 164 D HN 0.436 nan 8.370 nan 0.000 0.488 165 N N 1.313 119.812 118.700 -0.336 0.000 2.853 165 N HA -0.315 4.425 4.740 -0.000 0.000 0.239 165 N C 0.323 175.046 175.510 -1.311 0.000 0.967 165 N CA 0.517 52.935 53.050 -1.053 0.000 0.973 165 N CB -1.564 36.664 38.487 -0.432 0.000 1.104 165 N HN 0.452 nan 8.380 nan 0.000 0.602 166 F N 1.796 121.384 119.950 -0.604 0.000 2.563 166 F HA 0.034 4.561 4.527 0.000 0.000 0.323 166 F C 0.522 176.252 175.800 -0.116 0.000 1.297 166 F CA 0.045 57.903 58.000 -0.237 0.000 1.026 166 F CB -0.694 38.290 39.000 -0.027 0.000 1.410 166 F HN -0.074 nan 8.300 nan 0.000 0.656 167 F N 2.873 122.662 119.950 -0.268 0.000 2.731 167 F HA 0.369 4.896 4.527 -0.000 0.000 0.298 167 F C 1.488 177.176 175.800 -0.187 0.000 1.106 167 F CA -0.307 57.562 58.000 -0.217 0.000 1.329 167 F CB -1.145 37.802 39.000 -0.089 0.000 1.100 167 F HN 0.343 nan 8.300 nan 0.000 0.592 168 A N 2.801 125.552 122.820 -0.115 0.000 2.484 168 A HA 0.378 4.698 4.320 -0.000 0.000 0.268 168 A C -2.270 175.310 177.584 -0.008 0.000 1.114 168 A CA -1.141 50.939 52.037 0.071 0.000 0.780 168 A CB -0.740 18.441 19.000 0.301 0.000 1.061 168 A HN -0.074 nan 8.150 nan 0.000 0.505 169 P HA 0.266 nan 4.420 nan 0.000 0.269 169 P C -0.745 176.688 177.300 0.221 0.000 1.209 169 P CA -0.076 63.047 63.100 0.038 0.000 0.776 169 P CB 0.801 32.467 31.700 -0.057 0.000 0.876 170 V N 3.610 123.559 119.914 0.059 0.000 2.407 170 V HA 0.371 4.491 4.120 -0.000 0.000 0.291 170 V C -0.330 175.737 176.094 -0.043 0.000 1.018 170 V CA -0.352 62.079 62.300 0.218 0.000 0.842 170 V CB 0.465 32.429 31.823 0.235 0.000 0.996 170 V HN 0.340 nan 8.190 nan 0.000 0.426 171 F N 1.990 122.094 119.950 0.257 0.000 2.399 171 F HA 0.673 5.200 4.527 0.000 0.000 0.334 171 F C 0.821 176.698 175.800 0.129 0.000 1.097 171 F CA -0.287 57.828 58.000 0.191 0.000 1.076 171 F CB 1.954 41.088 39.000 0.224 0.000 1.162 171 F HN 0.351 nan 8.300 nan 0.000 0.495 172 T N 4.305 118.964 114.554 0.176 0.000 2.861 172 T HA 0.541 4.891 4.350 -0.000 0.000 0.287 172 T C -0.384 174.397 174.700 0.135 0.000 1.003 172 T CA -0.774 61.277 62.100 -0.080 0.000 0.977 172 T CB 1.248 69.631 68.868 -0.809 0.000 0.996 172 T HN 0.347 nan 8.240 nan 0.000 0.448 173 M N 2.685 122.359 119.600 0.123 0.000 2.167 173 M HA 0.478 4.958 4.480 -0.000 0.000 0.333 173 M C 0.728 177.100 176.300 0.120 0.000 1.030 173 M CA -0.722 54.658 55.300 0.133 0.000 0.963 173 M CB 1.654 34.291 32.600 0.062 0.000 1.589 173 M HN 0.791 nan 8.290 nan 0.000 0.431 174 G N 2.060 110.926 108.800 0.110 0.000 2.543 174 G HA2 0.286 4.246 3.960 -0.000 0.000 0.290 174 G HA3 0.286 4.246 3.960 -0.000 0.000 0.290 174 G C -0.656 174.156 174.900 -0.148 0.000 1.310 174 G CA -0.598 44.504 45.100 0.003 0.000 1.025 174 G HN 0.661 nan 8.290 nan 0.000 0.502 175 K N 0.620 120.930 120.400 -0.151 0.000 2.316 175 K HA 0.176 4.496 4.320 -0.000 0.000 0.289 175 K C -0.445 176.106 176.600 -0.080 0.000 1.070 175 K CA -0.426 55.725 56.287 -0.226 0.000 0.928 175 K CB 0.264 32.649 32.500 -0.191 0.000 1.039 175 K HN 0.483 nan 8.250 nan 0.000 0.480 176 Y N 3.617 123.828 120.300 -0.147 0.000 2.480 176 Y HA 0.206 4.756 4.550 -0.000 0.000 0.338 176 Y C -0.554 175.312 175.900 -0.058 0.000 1.220 176 Y CA -0.619 57.373 58.100 -0.180 0.000 1.430 176 Y CB -0.039 38.247 38.460 -0.289 0.000 1.311 176 Y HN 0.455 nan 8.280 nan 0.000 0.575 177 Y N -1.601 118.789 120.300 0.149 0.000 2.655 177 Y HA 0.690 5.240 4.550 -0.000 0.000 0.336 177 Y C -1.052 174.885 175.900 0.062 0.000 1.154 177 Y CA -1.797 56.345 58.100 0.071 0.000 1.055 177 Y CB 0.738 39.196 38.460 -0.004 0.000 1.295 177 Y HN 0.579 nan 8.280 nan 0.000 0.465 178 T N 2.396 117.069 114.554 0.198 0.000 2.738 178 T HA 0.231 4.581 4.350 -0.000 0.000 0.298 178 T C -0.656 174.134 174.700 0.150 0.000 0.962 178 T CA -0.523 61.633 62.100 0.093 0.000 0.972 178 T CB 0.445 69.360 68.868 0.078 0.000 0.928 178 T HN 0.564 nan 8.240 nan 0.000 0.474 179 Q N 2.485 122.335 119.800 0.083 0.000 2.398 179 Q HA 0.471 4.811 4.340 -0.000 0.000 0.251 179 Q C 0.983 177.011 176.000 0.046 0.000 0.999 179 Q CA 0.071 55.938 55.803 0.106 0.000 0.874 179 Q CB 0.871 29.691 28.738 0.138 0.000 1.215 179 Q HN 1.054 nan 8.270 nan 0.000 0.470 180 G N 4.232 113.058 108.800 0.043 0.000 2.559 180 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.282 180 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.282 180 G C -0.045 174.865 174.900 0.017 0.000 1.177 180 G CA 0.439 45.555 45.100 0.027 0.000 0.960 180 G HN 0.782 nan 8.290 nan 0.000 0.540 181 D N 1.017 121.421 120.400 0.008 0.000 2.469 181 D HA 0.329 4.969 4.640 -0.000 0.000 0.215 181 D C 0.536 176.829 176.300 -0.012 0.000 1.154 181 D CA -0.123 53.877 54.000 0.000 0.000 0.832 181 D CB 0.367 41.168 40.800 0.001 0.000 1.008 181 D HN 0.575 nan 8.370 nan 0.000 0.506 182 K N 0.988 121.378 120.400 -0.017 0.000 2.298 182 K HA 0.373 4.693 4.320 -0.000 0.000 0.280 182 K C -0.501 176.050 176.600 -0.081 0.000 1.032 182 K CA -0.516 55.746 56.287 -0.042 0.000 0.958 182 K CB 2.109 34.585 32.500 -0.040 0.000 0.978 182 K HN -0.082 nan 8.250 nan 0.000 0.472 183 V N 4.975 124.819 119.914 -0.116 0.000 2.370 183 V HA 0.288 4.408 4.120 -0.000 0.000 0.283 183 V C -0.045 175.886 176.094 -0.271 0.000 1.023 183 V CA -0.791 61.388 62.300 -0.201 0.000 0.857 183 V CB 0.859 32.539 31.823 -0.238 0.000 0.985 183 V HN 0.569 nan 8.190 nan 0.000 0.443 184 L N 5.467 126.399 121.223 -0.484 0.000 2.317 184 L HA 0.645 4.985 4.340 -0.000 0.000 0.281 184 L C -0.301 176.225 176.870 -0.573 0.000 1.024 184 L CA -0.314 54.178 54.840 -0.580 0.000 0.810 184 L CB 1.815 43.384 42.059 -0.816 0.000 1.240 184 L HN 0.577 nan 8.230 nan 0.000 0.427 185 M N 5.197 124.629 119.600 -0.279 0.000 2.190 185 M HA 0.443 4.923 4.480 -0.000 0.000 0.312 185 M C -2.630 173.590 176.300 -0.133 0.000 0.990 185 M CA -1.690 53.511 55.300 -0.165 0.000 0.927 185 M CB 2.864 35.399 32.600 -0.108 0.000 1.571 185 M HN 0.157 nan 8.290 nan 0.000 0.427 186 P HA 0.225 nan 4.420 nan 0.000 0.276 186 P C -1.487 175.728 177.300 -0.142 0.000 1.243 186 P CA -0.253 62.656 63.100 -0.318 0.000 0.768 186 P CB 0.467 31.563 31.700 -1.007 0.000 0.856 187 L N 3.349 124.617 121.223 0.074 0.000 2.376 187 L HA 0.775 5.115 4.340 -0.000 0.000 0.275 187 L C -0.857 176.222 176.870 0.348 0.000 0.987 187 L CA -0.609 54.374 54.840 0.238 0.000 0.828 187 L CB 1.404 43.602 42.059 0.231 0.000 1.249 187 L HN 0.355 nan 8.230 nan 0.000 0.409 188 A N 5.009 128.080 122.820 0.417 0.000 2.325 188 A HA 0.830 5.150 4.320 -0.000 0.000 0.333 188 A C -1.109 176.585 177.584 0.184 0.000 1.155 188 A CA -0.498 51.732 52.037 0.322 0.000 0.814 188 A CB 1.197 20.367 19.000 0.283 0.000 1.206 188 A HN 0.751 nan 8.150 nan 0.000 0.482 189 I N 0.521 121.118 120.570 0.046 0.000 2.607 189 I HA 0.372 4.542 4.170 -0.000 0.000 0.290 189 I C -0.870 175.139 176.117 -0.180 0.000 1.129 189 I CA -0.161 61.000 61.300 -0.231 0.000 1.042 189 I CB 2.124 39.897 38.000 -0.377 0.000 1.242 189 I HN 0.664 nan 8.210 nan 0.000 0.421 190 Q N 7.213 126.884 119.800 -0.214 0.000 2.333 190 Q HA 0.685 5.025 4.340 -0.000 0.000 0.268 190 Q C -1.663 174.195 176.000 -0.237 0.000 1.007 190 Q CA -0.598 55.110 55.803 -0.158 0.000 0.810 190 Q CB 1.907 30.652 28.738 0.012 0.000 1.264 190 Q HN 0.658 nan 8.270 nan 0.000 0.452 191 V N 0.696 120.382 119.914 -0.380 0.000 3.158 191 V HA 0.615 4.735 4.120 -0.000 0.000 0.315 191 V C -0.659 175.273 176.094 -0.271 0.000 1.148 191 V CA -0.997 61.115 62.300 -0.313 0.000 1.042 191 V CB 1.959 33.584 31.823 -0.330 0.000 1.101 191 V HN 0.846 nan 8.190 nan 0.000 0.448 192 H N 0.239 119.217 119.070 -0.152 0.000 2.505 192 H HA 0.444 5.000 4.556 -0.000 0.000 0.338 192 H C 0.503 175.874 175.328 0.072 0.000 1.057 192 H CA -0.244 55.821 56.048 0.028 0.000 1.202 192 H CB 1.530 31.422 29.762 0.218 0.000 1.466 192 H HN 0.899 nan 8.280 nan 0.000 0.499 193 H N 4.221 123.280 119.070 -0.019 0.000 2.422 193 H HA -0.099 4.457 4.556 -0.000 0.000 0.298 193 H C 1.656 176.955 175.328 -0.050 0.000 1.098 193 H CA 1.725 57.672 56.048 -0.169 0.000 1.315 193 H CB -0.053 29.153 29.762 -0.926 0.000 1.382 193 H HN 0.767 nan 8.280 nan 0.000 0.523 194 A N 0.253 123.416 122.820 0.571 0.000 1.908 194 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 194 A C 2.612 180.346 177.584 0.251 0.000 1.181 194 A CA 2.513 54.777 52.037 0.378 0.000 0.627 194 A CB -0.785 18.304 19.000 0.148 0.000 0.818 194 A HN 0.374 nan 8.150 nan 0.000 0.445 195 V N -5.667 114.315 119.914 0.114 0.000 3.644 195 V HA 0.298 4.417 4.120 -0.000 0.000 0.267 195 V C 0.531 176.573 176.094 -0.087 0.000 1.277 195 V CA -0.109 62.181 62.300 -0.017 0.000 1.096 195 V CB -0.926 30.750 31.823 -0.245 0.000 0.828 195 V HN 0.411 nan 8.190 nan 0.000 0.446 196 C N 1.379 120.661 119.300 -0.030 0.000 2.535 196 C HA 0.715 5.174 4.460 -0.000 0.000 0.319 196 C C -0.708 174.268 174.990 -0.023 0.000 1.171 196 C CA -0.672 58.278 59.018 -0.113 0.000 1.394 196 C CB 1.466 29.171 27.740 -0.059 0.000 1.990 196 C HN 0.559 nan 8.230 nan 0.000 0.466 197 D N 0.995 121.481 120.400 0.143 0.000 2.440 197 D HA 0.374 5.014 4.640 -0.000 0.000 0.258 197 D C 1.132 177.556 176.300 0.207 0.000 1.092 197 D CA -0.245 53.848 54.000 0.154 0.000 1.016 197 D CB 0.993 41.989 40.800 0.327 0.000 1.141 197 D HN 0.690 nan 8.370 nan 0.000 0.552 198 G N -0.062 108.798 108.800 0.099 0.000 2.442 198 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.219 198 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.219 198 G C 1.350 176.322 174.900 0.120 0.000 1.141 198 G CA 0.389 45.552 45.100 0.105 0.000 0.763 198 G HN 0.447 nan 8.290 nan 0.000 0.554 199 F N 1.606 121.535 119.950 -0.035 0.000 2.011 199 F HA -0.235 4.292 4.527 -0.000 0.000 0.296 199 F C 2.769 178.436 175.800 -0.222 0.000 1.144 199 F CA 2.541 60.447 58.000 -0.156 0.000 1.185 199 F CB -0.480 38.358 39.000 -0.270 0.000 0.961 199 F HN 0.294 nan 8.300 nan 0.000 0.485 200 H N -0.227 118.715 119.070 -0.214 0.000 2.272 200 H HA -0.260 4.296 4.556 -0.000 0.000 0.289 200 H C 2.232 177.441 175.328 -0.200 0.000 1.100 200 H CA 2.633 58.448 56.048 -0.388 0.000 1.209 200 H CB -1.334 28.221 29.762 -0.344 0.000 1.348 200 H HN 0.239 nan 8.280 nan 0.000 0.481 201 V N 0.227 120.199 119.914 0.097 0.000 2.255 201 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 201 V C 2.717 178.814 176.094 0.004 0.000 1.051 201 V CA 2.093 64.475 62.300 0.138 0.000 1.018 201 V CB -1.288 30.615 31.823 0.134 0.000 0.641 201 V HN 0.726 nan 8.190 nan 0.000 0.445 202 G N -0.854 107.908 108.800 -0.064 0.000 2.422 202 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 202 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 202 G C 1.753 176.533 174.900 -0.200 0.000 1.146 202 G CA 0.811 45.854 45.100 -0.095 0.000 0.769 202 G HN 0.381 nan 8.290 nan 0.000 0.547 203 R N -0.666 119.581 120.500 -0.421 0.000 2.080 203 R HA -0.014 4.326 4.340 -0.000 0.000 0.236 203 R C 2.581 178.693 176.300 -0.313 0.000 1.137 203 R CA 1.489 57.312 56.100 -0.461 0.000 0.943 203 R CB -0.397 29.410 30.300 -0.822 0.000 0.846 203 R HN 0.342 nan 8.270 nan 0.000 0.431 204 M N 0.689 120.146 119.600 -0.237 0.000 2.106 204 M HA -0.244 4.236 4.480 -0.000 0.000 0.259 204 M C 2.062 178.258 176.300 -0.173 0.000 1.068 204 M CA 1.726 56.934 55.300 -0.154 0.000 1.100 204 M CB -0.183 32.426 32.600 0.015 0.000 1.351 204 M HN 0.261 nan 8.290 nan 0.000 0.404 205 L N -0.236 120.925 121.223 -0.103 0.000 2.072 205 L HA -0.245 4.095 4.340 -0.000 0.000 0.205 205 L C 2.121 178.934 176.870 -0.096 0.000 1.079 205 L CA 1.034 55.834 54.840 -0.067 0.000 0.752 205 L CB -0.883 41.174 42.059 -0.004 0.000 0.906 205 L HN 0.344 nan 8.230 nan 0.000 0.436 206 N N 0.302 118.939 118.700 -0.105 0.000 2.104 206 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 206 N C 1.702 177.134 175.510 -0.129 0.000 1.024 206 N CA 1.387 54.383 53.050 -0.091 0.000 0.853 206 N CB -0.147 38.291 38.487 -0.082 0.000 1.008 206 N HN 0.409 nan 8.380 nan 0.000 0.424 207 E N 0.112 120.182 120.200 -0.216 0.000 2.106 207 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 207 E C 1.871 178.198 176.600 -0.456 0.000 0.984 207 E CA 0.278 56.458 56.400 -0.366 0.000 0.806 207 E CB -0.093 29.317 29.700 -0.484 0.000 0.750 207 E HN 0.126 nan 8.360 nan 0.000 0.458 208 L N 1.439 122.450 121.223 -0.353 0.000 1.989 208 L HA -0.272 4.068 4.340 -0.000 0.000 0.211 208 L C 2.387 179.153 176.870 -0.174 0.000 1.071 208 L CA 1.922 56.572 54.840 -0.317 0.000 0.749 208 L CB -0.588 41.328 42.059 -0.238 0.000 0.890 208 L HN 0.019 nan 8.230 nan 0.000 0.431 209 Q N -0.262 119.480 119.800 -0.095 0.000 2.112 209 Q HA -0.299 4.041 4.340 -0.000 0.000 0.206 209 Q C 2.275 178.287 176.000 0.019 0.000 0.987 209 Q CA 2.559 58.347 55.803 -0.025 0.000 0.858 209 Q CB -0.486 28.245 28.738 -0.011 0.000 0.905 209 Q HN 0.794 nan 8.270 nan 0.000 0.420 210 Q N -1.728 118.082 119.800 0.017 0.000 2.020 210 Q HA -0.187 4.153 4.340 -0.000 0.000 0.198 210 Q C 1.580 177.720 176.000 0.234 0.000 0.974 210 Q CA 1.332 57.202 55.803 0.111 0.000 0.829 210 Q CB -0.442 28.360 28.738 0.108 0.000 0.894 210 Q HN 0.448 nan 8.270 nan 0.000 0.433 211 Y N 0.806 121.094 120.300 -0.021 0.000 2.207 211 Y HA -0.209 4.341 4.550 -0.000 0.000 0.287 211 Y C 2.641 178.549 175.900 0.013 0.000 1.156 211 Y CA 0.432 58.519 58.100 -0.022 0.000 1.182 211 Y CB -0.997 37.385 38.460 -0.129 0.000 0.979 211 Y HN 0.334 nan 8.280 nan 0.000 0.521 212 C N -0.516 118.862 119.300 0.130 0.000 2.446 212 C HA -0.105 4.355 4.460 -0.000 0.000 0.279 212 C C 2.348 177.514 174.990 0.293 0.000 1.366 212 C CA 0.536 59.649 59.018 0.158 0.000 1.763 212 C CB -0.736 26.988 27.740 -0.027 0.000 1.929 212 C HN 0.456 nan 8.230 nan 0.000 0.509 213 D N 0.561 121.081 120.400 0.200 0.000 2.149 213 D HA -0.063 4.577 4.640 -0.000 0.000 0.201 213 D C 1.914 178.319 176.300 0.174 0.000 0.972 213 D CA 1.140 55.240 54.000 0.167 0.000 0.835 213 D CB -0.187 40.682 40.800 0.115 0.000 0.966 213 D HN 0.590 nan 8.370 nan 0.000 0.476 214 E N -1.261 119.057 120.200 0.197 0.000 2.498 214 E HA 0.079 4.429 4.350 -0.000 0.000 0.203 214 E C 0.273 176.980 176.600 0.178 0.000 1.013 214 E CA -0.524 55.967 56.400 0.151 0.000 0.927 214 E CB 0.768 30.542 29.700 0.123 0.000 1.012 214 E HN 0.210 nan 8.360 nan 0.000 0.482 215 W N 0.000 121.317 121.300 0.029 0.000 2.388 215 W HA 0.000 4.660 4.660 0.000 0.000 0.303 215 W CA 0.000 57.332 57.345 -0.021 0.000 1.226 215 W CB 0.000 29.451 29.460 -0.015 0.000 1.126 215 W HN 0.000 nan 8.180 nan 0.000 0.535