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 1q23_1_L DATA FIRST_RESID 6 DATA SEQUENCE TGYTTVDISQ WHRKEHFEAF QSVAQCTYNQ TVQLDITAFL KTVKKNKHKF DATA SEQUENCE YPAFIHILAR LMNAHPEFRM AMKDGELVIW DSVHPCYTVF HEQTETFSSL DATA SEQUENCE WSEYHDDFRQ FLHIYSQDVA CYGENLAYFP KGFIENMFFV SANPWVSFTS DATA SEQUENCE FDLNVANMDN FFAPVFTMGK YYTQGDKVLM PLAIQVHHAV CDGFHVGRML DATA SEQUENCE NELQQYCDEW 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.862 174.700 0.271 0.000 1.109 6 T CA 0.000 62.182 62.100 0.137 0.000 1.349 6 T CB 0.000 68.913 68.868 0.074 0.000 0.612 7 G N 1.156 110.085 108.800 0.216 0.000 2.569 7 G HA2 0.541 4.503 3.960 0.002 0.000 0.249 7 G HA3 0.541 4.503 3.960 0.002 0.000 0.249 7 G C -0.648 174.450 174.900 0.330 0.000 1.216 7 G CA -0.112 45.072 45.100 0.140 0.000 0.845 7 G HN 0.518 nan 8.290 nan 0.000 0.568 8 Y N -1.768 118.629 120.300 0.162 0.000 2.677 8 Y HA 0.809 5.360 4.550 0.002 0.000 0.334 8 Y C -0.133 175.740 175.900 -0.045 0.000 1.154 8 Y CA -1.136 56.987 58.100 0.040 0.000 1.070 8 Y CB 1.240 39.628 38.460 -0.120 0.000 1.294 8 Y HN 0.725 nan 8.280 nan 0.000 0.475 9 T N -1.146 113.413 114.554 0.008 0.000 2.893 9 T HA 0.576 4.927 4.350 0.002 0.000 0.293 9 T C -0.522 174.170 174.700 -0.013 0.000 1.027 9 T CA -0.567 61.499 62.100 -0.056 0.000 0.988 9 T CB 1.277 70.088 68.868 -0.096 0.000 1.043 9 T HN 1.045 nan 8.240 nan 0.000 0.461 10 T N -0.403 114.145 114.554 -0.010 0.000 2.909 10 T HA 0.519 4.870 4.350 0.002 0.000 0.286 10 T C 0.296 174.899 174.700 -0.161 0.000 1.002 10 T CA -0.805 61.257 62.100 -0.064 0.000 1.074 10 T CB 1.266 70.125 68.868 -0.015 0.000 0.984 10 T HN 0.771 nan 8.240 nan 0.000 0.495 11 V N 2.769 122.531 119.914 -0.254 0.000 2.521 11 V HA 0.159 4.280 4.120 0.002 0.000 0.286 11 V C 0.136 176.108 176.094 -0.203 0.000 1.034 11 V CA -0.202 61.894 62.300 -0.340 0.000 1.045 11 V CB 0.398 31.874 31.823 -0.577 0.000 0.974 11 V HN 1.051 nan 8.190 nan 0.000 0.480 12 D N 5.664 125.972 120.400 -0.154 0.000 2.393 12 D HA 0.158 4.800 4.640 0.002 0.000 0.232 12 D C 0.953 177.252 176.300 -0.002 0.000 1.192 12 D CA 0.102 54.063 54.000 -0.066 0.000 0.882 12 D CB 0.686 41.458 40.800 -0.047 0.000 1.038 12 D HN 0.558 nan 8.370 nan 0.000 0.499 13 I N 2.354 122.950 120.570 0.044 0.000 2.493 13 I HA -0.223 3.948 4.170 0.002 0.000 0.254 13 I C 2.197 178.403 176.117 0.149 0.000 1.160 13 I CA 0.574 61.980 61.300 0.176 0.000 1.445 13 I CB 0.031 38.128 38.000 0.161 0.000 1.086 13 I HN 0.414 nan 8.210 nan 0.000 0.433 14 S N 0.786 116.534 115.700 0.079 0.000 2.359 14 S HA -0.250 4.222 4.470 0.002 0.000 0.224 14 S C 1.814 176.436 174.600 0.037 0.000 1.035 14 S CA 1.274 59.504 58.200 0.050 0.000 1.018 14 S CB -0.093 63.123 63.200 0.027 0.000 0.876 14 S HN 0.400 nan 8.310 nan 0.000 0.448 15 Q N -0.779 119.038 119.800 0.028 0.000 2.319 15 Q HA 0.242 4.583 4.340 0.002 0.000 0.202 15 Q C -0.492 175.490 176.000 -0.031 0.000 0.896 15 Q CA -0.100 55.691 55.803 -0.020 0.000 0.942 15 Q CB -0.241 28.472 28.738 -0.042 0.000 1.083 15 Q HN 0.758 nan 8.270 nan 0.000 0.510 16 W N 2.562 123.768 121.300 -0.157 0.000 2.387 16 W HA 0.173 4.834 4.660 0.002 0.000 0.310 16 W C 0.723 177.189 176.519 -0.088 0.000 1.181 16 W CA -0.905 56.345 57.345 -0.157 0.000 1.333 16 W CB 0.277 29.667 29.460 -0.117 0.000 1.286 16 W HN 0.196 nan 8.180 nan 0.000 0.455 17 H N 4.020 123.134 119.070 0.073 0.000 2.472 17 H HA -0.173 4.384 4.556 0.002 0.000 0.296 17 H C 1.241 176.408 175.328 -0.269 0.000 1.120 17 H CA 1.769 57.767 56.048 -0.082 0.000 1.250 17 H CB 0.148 29.910 29.762 0.000 0.000 1.366 17 H HN 0.424 nan 8.280 nan 0.000 0.524 18 R N 1.127 121.207 120.500 -0.699 0.000 2.466 18 R HA 0.040 4.381 4.340 0.002 0.000 0.279 18 R C 2.023 177.921 176.300 -0.670 0.000 0.976 18 R CA -0.033 55.698 56.100 -0.614 0.000 1.081 18 R CB 0.393 30.188 30.300 -0.842 0.000 1.215 18 R HN 0.394 nan 8.270 nan 0.000 0.546 19 K N 1.567 121.660 120.400 -0.511 0.000 2.059 19 K HA -0.277 4.045 4.320 0.002 0.000 0.212 19 K C 1.562 178.103 176.600 -0.100 0.000 1.050 19 K CA 1.904 58.092 56.287 -0.165 0.000 0.927 19 K CB -0.085 32.422 32.500 0.012 0.000 0.714 19 K HN 0.184 nan 8.250 nan 0.000 0.447 20 E N -0.050 120.035 120.200 -0.192 0.000 2.077 20 E HA -0.201 4.150 4.350 0.002 0.000 0.193 20 E C 1.850 178.230 176.600 -0.366 0.000 0.989 20 E CA 1.490 57.719 56.400 -0.285 0.000 0.800 20 E CB -0.019 29.445 29.700 -0.392 0.000 0.746 20 E HN 0.606 nan 8.360 nan 0.000 0.452 21 H N -0.839 118.094 119.070 -0.229 0.000 2.333 21 H HA -0.068 4.489 4.556 0.002 0.000 0.302 21 H C 1.707 176.900 175.328 -0.226 0.000 1.075 21 H CA 1.531 57.383 56.048 -0.326 0.000 1.348 21 H CB -0.456 29.274 29.762 -0.054 0.000 1.393 21 H HN 0.199 nan 8.280 nan 0.000 0.509 22 F N 1.925 121.855 119.950 -0.033 0.000 2.043 22 F HA -0.301 4.227 4.527 0.002 0.000 0.297 22 F C 2.587 178.434 175.800 0.079 0.000 1.121 22 F CA 2.086 60.137 58.000 0.084 0.000 1.199 22 F CB -0.150 38.879 39.000 0.048 0.000 0.968 22 F HN 0.225 nan 8.300 nan 0.000 0.478 23 E N 0.295 120.431 120.200 -0.108 0.000 2.070 23 E HA -0.287 4.064 4.350 0.002 0.000 0.197 23 E C 2.073 178.527 176.600 -0.243 0.000 1.004 23 E CA 1.426 57.713 56.400 -0.187 0.000 0.805 23 E CB -0.419 29.250 29.700 -0.053 0.000 0.744 23 E HN 0.514 nan 8.360 nan 0.000 0.451 24 A N -0.294 122.338 122.820 -0.312 0.000 2.021 24 A HA 0.047 4.368 4.320 0.002 0.000 0.216 24 A C 1.699 179.097 177.584 -0.311 0.000 1.163 24 A CA 0.293 52.120 52.037 -0.350 0.000 0.676 24 A CB -0.472 18.247 19.000 -0.467 0.000 0.818 24 A HN 0.372 nan 8.150 nan 0.000 0.453 25 F N -0.685 119.218 119.950 -0.077 0.000 2.780 25 F HA -0.009 4.519 4.527 0.002 0.000 0.299 25 F C 2.370 178.193 175.800 0.038 0.000 1.146 25 F CA 0.203 58.202 58.000 -0.002 0.000 1.428 25 F CB 0.343 39.387 39.000 0.073 0.000 1.115 25 F HN 0.174 nan 8.300 nan 0.000 0.583 26 Q N -0.101 119.695 119.800 -0.007 0.000 2.424 26 Q HA 0.039 4.380 4.340 0.002 0.000 0.204 26 Q C 1.208 177.222 176.000 0.023 0.000 0.933 26 Q CA 0.661 56.435 55.803 -0.049 0.000 0.929 26 Q CB 0.401 28.911 28.738 -0.381 0.000 1.037 26 Q HN 0.426 nan 8.270 nan 0.000 0.511 27 S N -1.448 114.258 115.700 0.010 0.000 3.894 27 S HA 0.095 4.567 4.470 0.002 0.000 0.189 27 S C 1.262 175.874 174.600 0.021 0.000 1.096 27 S CA 0.112 58.314 58.200 0.003 0.000 1.481 27 S CB -0.549 62.628 63.200 -0.039 0.000 1.321 27 S HN -0.033 nan 8.310 nan 0.000 0.828 28 V N 1.671 121.577 119.914 -0.014 0.000 2.469 28 V HA 0.109 4.230 4.120 0.002 0.000 0.251 28 V C 1.579 177.680 176.094 0.011 0.000 1.064 28 V CA 2.049 64.344 62.300 -0.010 0.000 1.066 28 V CB -0.719 31.083 31.823 -0.036 0.000 0.667 28 V HN 0.799 nan 8.190 nan 0.000 0.461 29 A N -0.372 122.455 122.820 0.012 0.000 2.630 29 A HA 0.340 4.661 4.320 0.002 0.000 0.290 29 A C 0.783 178.531 177.584 0.273 0.000 1.267 29 A CA -0.218 51.868 52.037 0.081 0.000 0.950 29 A CB -0.234 18.742 19.000 -0.041 0.000 1.144 29 A HN 0.642 nan 8.150 nan 0.000 0.527 30 Q N 0.752 120.673 119.800 0.202 0.000 2.313 30 Q HA 0.438 4.779 4.340 0.002 0.000 0.266 30 Q C -0.437 175.627 176.000 0.106 0.000 0.989 30 Q CA 0.166 56.097 55.803 0.213 0.000 0.890 30 Q CB 0.536 29.406 28.738 0.220 0.000 1.200 30 Q HN 0.835 nan 8.270 nan 0.000 0.396 31 C N 0.446 119.737 119.300 -0.016 0.000 3.312 31 C HA 0.790 5.251 4.460 0.002 0.000 0.332 31 C C -0.553 174.317 174.990 -0.200 0.000 1.340 31 C CA -0.851 58.147 59.018 -0.034 0.000 1.265 31 C CB 1.419 29.206 27.740 0.078 0.000 1.563 31 C HN 0.842 nan 8.230 nan 0.000 0.471 32 T N 0.370 114.871 114.554 -0.088 0.000 2.924 32 T HA 0.892 5.244 4.350 0.002 0.000 0.291 32 T C -1.413 173.289 174.700 0.004 0.000 1.045 32 T CA -0.274 61.741 62.100 -0.141 0.000 1.015 32 T CB 1.422 70.260 68.868 -0.049 0.000 1.103 32 T HN 1.623 nan 8.240 nan 0.000 0.496 33 Y N 0.730 120.975 120.300 -0.091 0.000 2.562 33 Y HA 0.722 5.273 4.550 0.002 0.000 0.345 33 Y C -0.727 175.146 175.900 -0.045 0.000 1.045 33 Y CA -1.293 56.767 58.100 -0.067 0.000 1.028 33 Y CB 1.159 39.564 38.460 -0.091 0.000 1.297 33 Y HN 0.412 nan 8.280 nan 0.000 0.463 34 N N 2.382 121.155 118.700 0.122 0.000 2.314 34 N HA 0.410 5.151 4.740 0.002 0.000 0.304 34 N C -1.530 174.061 175.510 0.135 0.000 1.073 34 N CA -0.754 52.345 53.050 0.082 0.000 0.822 34 N CB 2.434 40.962 38.487 0.069 0.000 1.280 34 N HN 0.747 nan 8.380 nan 0.000 0.489 35 Q N 0.404 120.280 119.800 0.127 0.000 2.315 35 Q HA 0.415 4.756 4.340 0.002 0.000 0.273 35 Q C -1.333 174.764 176.000 0.162 0.000 1.053 35 Q CA -0.556 55.329 55.803 0.136 0.000 0.817 35 Q CB 2.484 31.302 28.738 0.134 0.000 1.326 35 Q HN 0.447 nan 8.270 nan 0.000 0.423 36 T N 1.330 115.991 114.554 0.179 0.000 2.807 36 T HA 0.556 4.907 4.350 0.002 0.000 0.279 36 T C -0.888 173.926 174.700 0.190 0.000 0.993 36 T CA -0.439 61.807 62.100 0.242 0.000 0.970 36 T CB 1.635 70.697 68.868 0.323 0.000 0.950 36 T HN 0.259 nan 8.240 nan 0.000 0.441 37 V N 2.683 122.707 119.914 0.184 0.000 2.919 37 V HA 0.437 4.558 4.120 0.002 0.000 0.316 37 V C -0.914 175.253 176.094 0.122 0.000 1.077 37 V CA -0.876 61.502 62.300 0.131 0.000 0.977 37 V CB 2.263 34.150 31.823 0.107 0.000 1.039 37 V HN 0.714 nan 8.190 nan 0.000 0.441 38 Q N 3.736 123.597 119.800 0.102 0.000 2.456 38 Q HA 0.397 4.739 4.340 0.002 0.000 0.234 38 Q C -0.605 175.427 176.000 0.053 0.000 1.061 38 Q CA 0.000 55.860 55.803 0.095 0.000 0.896 38 Q CB 1.097 29.915 28.738 0.135 0.000 1.233 38 Q HN 0.529 nan 8.270 nan 0.000 0.506 39 L N 2.340 123.589 121.223 0.044 0.000 2.331 39 L HA 0.134 4.475 4.340 0.002 0.000 0.278 39 L C 0.428 177.305 176.870 0.012 0.000 1.106 39 L CA -0.168 54.696 54.840 0.040 0.000 0.824 39 L CB 0.857 42.958 42.059 0.070 0.000 1.142 39 L HN 0.451 nan 8.230 nan 0.000 0.443 40 D N 5.588 125.994 120.400 0.011 0.000 2.383 40 D HA 0.053 4.694 4.640 0.002 0.000 0.245 40 D C 0.860 177.179 176.300 0.032 0.000 1.263 40 D CA -0.145 53.855 54.000 0.000 0.000 0.936 40 D CB 0.562 41.365 40.800 0.006 0.000 1.053 40 D HN 0.524 nan 8.370 nan 0.000 0.507 41 I N 0.643 121.236 120.570 0.038 0.000 3.875 41 I HA 0.055 4.226 4.170 0.002 0.000 0.329 41 I C 1.261 177.448 176.117 0.118 0.000 1.295 41 I CA -0.425 60.961 61.300 0.143 0.000 1.129 41 I CB 0.050 38.190 38.000 0.233 0.000 1.008 41 I HN -0.023 nan 8.210 nan 0.000 0.413 42 T N 2.004 116.577 114.554 0.031 0.000 2.565 42 T HA -0.320 4.031 4.350 0.002 0.000 0.265 42 T C 2.161 176.894 174.700 0.056 0.000 1.082 42 T CA 2.375 64.481 62.100 0.011 0.000 1.173 42 T CB -0.616 68.250 68.868 -0.005 0.000 0.864 42 T HN 0.615 nan 8.240 nan 0.000 0.425 43 A N 1.134 124.008 122.820 0.089 0.000 1.873 43 A HA -0.090 4.231 4.320 0.002 0.000 0.218 43 A C 2.115 179.789 177.584 0.150 0.000 1.193 43 A CA 2.066 54.165 52.037 0.104 0.000 0.629 43 A CB -1.109 17.962 19.000 0.118 0.000 0.826 43 A HN 0.533 nan 8.150 nan 0.000 0.447 44 F N -0.082 119.909 119.950 0.068 0.000 2.234 44 F HA -0.016 4.512 4.527 0.002 0.000 0.299 44 F C 1.816 177.696 175.800 0.134 0.000 1.087 44 F CA 1.206 59.277 58.000 0.118 0.000 1.340 44 F CB -0.124 38.930 39.000 0.091 0.000 1.031 44 F HN 0.165 nan 8.300 nan 0.000 0.500 45 L N 0.256 121.503 121.223 0.041 0.000 2.056 45 L HA -0.204 4.137 4.340 0.002 0.000 0.207 45 L C 2.282 179.090 176.870 -0.103 0.000 1.078 45 L CA 1.616 56.414 54.840 -0.070 0.000 0.749 45 L CB -0.454 41.541 42.059 -0.107 0.000 0.901 45 L HN 0.142 nan 8.230 nan 0.000 0.433 46 K N -1.081 119.283 120.400 -0.060 0.000 2.147 46 K HA -0.131 4.190 4.320 0.002 0.000 0.205 46 K C 1.890 178.446 176.600 -0.074 0.000 1.049 46 K CA 1.749 58.004 56.287 -0.055 0.000 0.936 46 K CB -0.108 32.373 32.500 -0.030 0.000 0.722 46 K HN 0.267 nan 8.250 nan 0.000 0.446 47 T N 0.465 114.971 114.554 -0.081 0.000 2.777 47 T HA -0.085 4.266 4.350 0.002 0.000 0.266 47 T C 1.898 176.517 174.700 -0.136 0.000 1.040 47 T CA 0.954 62.990 62.100 -0.106 0.000 1.141 47 T CB -0.080 68.766 68.868 -0.037 0.000 0.868 47 T HN -0.063 nan 8.240 nan 0.000 0.444 48 V N 1.128 120.936 119.914 -0.177 0.000 2.343 48 V HA -0.153 3.968 4.120 0.002 0.000 0.247 48 V C 2.464 178.541 176.094 -0.030 0.000 1.051 48 V CA 1.626 63.887 62.300 -0.065 0.000 1.036 48 V CB -0.389 31.331 31.823 -0.172 0.000 0.654 48 V HN 0.403 nan 8.190 nan 0.000 0.451 49 K N 0.469 120.835 120.400 -0.056 0.000 2.026 49 K HA -0.192 4.129 4.320 0.002 0.000 0.208 49 K C 2.117 178.667 176.600 -0.084 0.000 1.048 49 K CA 1.828 58.087 56.287 -0.047 0.000 0.929 49 K CB -0.158 32.319 32.500 -0.040 0.000 0.713 49 K HN 0.604 nan 8.250 nan 0.000 0.439 50 K N -0.481 119.858 120.400 -0.102 0.000 2.400 50 K HA 0.054 4.375 4.320 0.002 0.000 0.194 50 K C 1.016 177.522 176.600 -0.156 0.000 1.033 50 K CA 0.889 57.112 56.287 -0.107 0.000 1.021 50 K CB 0.271 32.720 32.500 -0.085 0.000 0.808 50 K HN -0.025 nan 8.250 nan 0.000 0.505 51 N N 1.808 120.371 118.700 -0.229 0.000 2.280 51 N HA 0.028 4.769 4.740 0.002 0.000 0.192 51 N C -0.797 174.361 175.510 -0.587 0.000 1.109 51 N CA 0.207 53.023 53.050 -0.390 0.000 0.855 51 N CB 0.326 38.551 38.487 -0.435 0.000 0.974 51 N HN 0.214 nan 8.380 nan 0.000 0.482 52 K N 1.196 121.400 120.400 -0.327 0.000 3.278 52 K HA -0.185 4.137 4.320 0.002 0.000 0.270 52 K C -0.648 175.800 176.600 -0.253 0.000 0.955 52 K CA 0.695 56.856 56.287 -0.209 0.000 0.723 52 K CB -1.644 30.771 32.500 -0.143 0.000 1.382 52 K HN 0.387 nan 8.250 nan 0.000 0.461 53 H N 0.964 120.077 119.070 0.072 0.000 2.508 53 H HA 0.287 4.844 4.556 0.002 0.000 0.344 53 H C 0.709 176.140 175.328 0.171 0.000 1.192 53 H CA -0.691 55.453 56.048 0.159 0.000 1.290 53 H CB 0.845 30.767 29.762 0.267 0.000 1.571 53 H HN -0.018 nan 8.280 nan 0.000 0.555 54 K N 1.358 121.973 120.400 0.358 0.000 2.350 54 K HA -0.024 4.297 4.320 0.002 0.000 0.279 54 K C 0.895 177.717 176.600 0.370 0.000 1.027 54 K CA -0.073 56.409 56.287 0.325 0.000 0.969 54 K CB 0.770 33.449 32.500 0.297 0.000 0.954 54 K HN 0.470 nan 8.250 nan 0.000 0.474 55 F N 2.641 122.730 119.950 0.232 0.000 2.075 55 F HA -0.301 4.227 4.527 0.002 0.000 0.297 55 F C 2.161 178.169 175.800 0.346 0.000 1.113 55 F CA 1.553 59.710 58.000 0.263 0.000 1.218 55 F CB -0.271 38.880 39.000 0.251 0.000 0.984 55 F HN 0.624 nan 8.300 nan 0.000 0.472 56 Y N 2.230 122.744 120.300 0.356 0.000 2.030 56 Y HA -0.183 4.368 4.550 0.002 0.000 0.274 56 Y C -0.524 175.376 175.900 0.000 0.000 1.153 56 Y CA 1.951 60.179 58.100 0.213 0.000 1.115 56 Y CB -2.147 36.446 38.460 0.221 0.000 0.969 56 Y HN 0.059 nan 8.280 nan 0.000 0.488 57 P HA -0.144 nan 4.420 nan 0.000 0.218 57 P C 1.248 178.556 177.300 0.013 0.000 1.149 57 P CA 2.145 64.915 63.100 -0.551 0.000 0.817 57 P CB -0.229 30.842 31.700 -1.049 0.000 0.785 58 A N 0.162 123.043 122.820 0.102 0.000 1.851 58 A HA -0.210 4.111 4.320 0.002 0.000 0.216 58 A C 2.205 179.644 177.584 -0.242 0.000 1.195 58 A CA 1.604 53.601 52.037 -0.067 0.000 0.622 58 A CB -1.923 17.013 19.000 -0.105 0.000 0.831 58 A HN 0.119 nan 8.150 nan 0.000 0.444 59 F N 0.540 120.295 119.950 -0.325 0.000 2.069 59 F HA -0.181 4.347 4.527 0.002 0.000 0.298 59 F C 2.113 177.670 175.800 -0.406 0.000 1.113 59 F CA 1.857 59.573 58.000 -0.474 0.000 1.214 59 F CB -0.292 38.408 39.000 -0.501 0.000 0.978 59 F HN 0.190 nan 8.300 nan 0.000 0.474 60 I N -0.514 119.942 120.570 -0.190 0.000 2.185 60 I HA -0.437 3.734 4.170 0.002 0.000 0.246 60 I C 2.605 178.538 176.117 -0.307 0.000 1.088 60 I CA 2.010 63.164 61.300 -0.244 0.000 1.347 60 I CB -0.900 36.924 38.000 -0.293 0.000 1.041 60 I HN 0.316 nan 8.210 nan 0.000 0.415 61 H N 1.012 119.841 119.070 -0.402 0.000 2.422 61 H HA -0.154 4.403 4.556 0.002 0.000 0.298 61 H C 2.264 177.323 175.328 -0.448 0.000 1.098 61 H CA 1.388 57.130 56.048 -0.510 0.000 1.315 61 H CB 0.329 29.953 29.762 -0.231 0.000 1.382 61 H HN 0.249 nan 8.280 nan 0.000 0.523 62 I N 0.771 120.942 120.570 -0.666 0.000 2.406 62 I HA -0.210 3.961 4.170 0.002 0.000 0.249 62 I C 2.556 178.236 176.117 -0.728 0.000 1.122 62 I CA 0.574 61.427 61.300 -0.746 0.000 1.431 62 I CB -0.629 36.784 38.000 -0.979 0.000 1.087 62 I HN 0.285 nan 8.210 nan 0.000 0.424 63 L N 0.680 121.434 121.223 -0.782 0.000 2.093 63 L HA -0.139 4.202 4.340 0.002 0.000 0.208 63 L C 2.836 179.347 176.870 -0.598 0.000 1.085 63 L CA 1.203 55.568 54.840 -0.792 0.000 0.755 63 L CB -0.673 40.903 42.059 -0.806 0.000 0.904 63 L HN 0.158 nan 8.230 nan 0.000 0.435 64 A N 0.196 122.797 122.820 -0.365 0.000 1.873 64 A HA -0.177 4.144 4.320 0.002 0.000 0.215 64 A C 2.378 179.568 177.584 -0.656 0.000 1.186 64 A CA 1.180 53.020 52.037 -0.328 0.000 0.616 64 A CB -0.434 18.497 19.000 -0.116 0.000 0.823 64 A HN 0.286 nan 8.150 nan 0.000 0.442 65 R N -0.286 119.893 120.500 -0.534 0.000 2.136 65 R HA -0.224 4.117 4.340 0.002 0.000 0.242 65 R C 2.101 178.199 176.300 -0.337 0.000 1.131 65 R CA 1.917 57.804 56.100 -0.354 0.000 0.937 65 R CB -1.052 29.097 30.300 -0.252 0.000 0.863 65 R HN 0.567 nan 8.270 nan 0.000 0.435 66 L N 0.006 120.989 121.223 -0.401 0.000 2.012 66 L HA -0.201 4.140 4.340 0.002 0.000 0.210 66 L C 2.593 179.213 176.870 -0.417 0.000 1.073 66 L CA 1.117 55.718 54.840 -0.398 0.000 0.748 66 L CB -0.507 41.245 42.059 -0.511 0.000 0.891 66 L HN 0.121 nan 8.230 nan 0.000 0.431 67 M N -0.281 118.926 119.600 -0.655 0.000 2.279 67 M HA -0.143 4.338 4.480 0.002 0.000 0.264 67 M C 1.593 177.709 176.300 -0.306 0.000 1.062 67 M CA 1.358 56.311 55.300 -0.578 0.000 1.099 67 M CB -1.176 30.735 32.600 -1.148 0.000 1.394 67 M HN 0.276 nan 8.290 nan 0.000 0.426 68 N N -0.666 117.783 118.700 -0.418 0.000 2.280 68 N HA 0.200 4.941 4.740 0.002 0.000 0.192 68 N C 0.939 176.312 175.510 -0.229 0.000 1.109 68 N CA 0.495 53.334 53.050 -0.351 0.000 0.855 68 N CB 0.486 38.598 38.487 -0.625 0.000 0.974 68 N HN 0.275 nan 8.380 nan 0.000 0.482 69 A N -0.065 122.601 122.820 -0.256 0.000 2.390 69 A HA 0.125 4.446 4.320 0.002 0.000 0.232 69 A C -0.104 177.097 177.584 -0.639 0.000 1.233 69 A CA 0.194 51.996 52.037 -0.391 0.000 0.907 69 A CB 0.190 18.922 19.000 -0.447 0.000 0.967 69 A HN 0.155 nan 8.150 nan 0.000 0.512 70 H N -0.536 118.560 119.070 0.043 0.000 3.172 70 H HA 0.190 4.748 4.556 0.002 0.000 0.322 70 H C -2.267 172.990 175.328 -0.120 0.000 1.003 70 H CA -1.656 54.394 56.048 0.002 0.000 1.466 70 H CB 1.368 31.162 29.762 0.053 0.000 1.673 70 H HN 0.024 nan 8.280 nan 0.000 0.512 71 P HA -0.292 nan 4.420 nan 0.000 0.219 71 P C 1.430 178.583 177.300 -0.245 0.000 1.153 71 P CA 1.581 64.597 63.100 -0.140 0.000 0.865 71 P CB 0.383 31.983 31.700 -0.166 0.000 0.788 72 E N -0.154 119.803 120.200 -0.405 0.000 2.265 72 E HA -0.174 4.177 4.350 0.002 0.000 0.196 72 E C 1.655 177.902 176.600 -0.588 0.000 0.996 72 E CA 1.066 57.120 56.400 -0.575 0.000 0.832 72 E CB -1.191 27.994 29.700 -0.858 0.000 0.756 72 E HN 0.337 nan 8.360 nan 0.000 0.491 73 F N 1.156 121.042 119.950 -0.107 0.000 2.710 73 F HA 0.193 4.721 4.527 0.002 0.000 0.298 73 F C 1.874 177.658 175.800 -0.027 0.000 1.137 73 F CA 0.211 58.152 58.000 -0.100 0.000 1.444 73 F CB 0.120 39.023 39.000 -0.161 0.000 1.111 73 F HN -0.167 nan 8.300 nan 0.000 0.580 74 R N 0.172 120.717 120.500 0.074 0.000 2.694 74 R HA 0.325 4.666 4.340 0.002 0.000 0.334 74 R C -0.241 176.101 176.300 0.071 0.000 1.143 74 R CA -0.082 56.123 56.100 0.176 0.000 1.073 74 R CB 0.051 30.440 30.300 0.149 0.000 1.366 74 R HN 0.253 nan 8.270 nan 0.000 0.577 75 M N 0.799 120.419 119.600 0.033 0.000 2.363 75 M HA 0.514 4.995 4.480 0.002 0.000 0.343 75 M C -0.357 176.065 176.300 0.204 0.000 1.165 75 M CA -0.473 54.790 55.300 -0.061 0.000 1.046 75 M CB 2.060 34.567 32.600 -0.154 0.000 1.648 75 M HN 0.115 nan 8.290 nan 0.000 0.452 76 A N 3.000 125.810 122.820 -0.017 0.000 2.515 76 A HA 0.790 5.111 4.320 0.002 0.000 0.296 76 A C -1.378 176.193 177.584 -0.022 0.000 1.094 76 A CA -0.811 51.263 52.037 0.062 0.000 0.718 76 A CB 1.701 20.767 19.000 0.110 0.000 1.307 76 A HN 0.876 nan 8.150 nan 0.000 0.408 77 M N 1.677 121.238 119.600 -0.065 0.000 2.094 77 M HA 0.414 4.895 4.480 0.002 0.000 0.348 77 M C -0.358 175.906 176.300 -0.060 0.000 1.267 77 M CA -0.027 55.244 55.300 -0.047 0.000 1.125 77 M CB -0.174 32.381 32.600 -0.075 0.000 1.527 77 M HN 0.519 nan 8.290 nan 0.000 0.447 78 K N 4.040 124.373 120.400 -0.111 0.000 2.339 78 K HA 0.310 4.631 4.320 0.002 0.000 0.264 78 K C -0.914 175.628 176.600 -0.097 0.000 0.986 78 K CA -0.137 56.078 56.287 -0.120 0.000 0.866 78 K CB 0.798 33.128 32.500 -0.283 0.000 1.103 78 K HN 0.661 nan 8.250 nan 0.000 0.441 79 D N 4.063 124.435 120.400 -0.047 0.000 2.699 79 D HA -0.155 4.486 4.640 0.002 0.000 0.239 79 D C 0.390 176.680 176.300 -0.017 0.000 1.136 79 D CA 1.874 55.857 54.000 -0.029 0.000 0.668 79 D CB -1.286 39.491 40.800 -0.039 0.000 1.060 79 D HN 1.079 nan 8.370 nan 0.000 0.429 80 G N 0.160 108.957 108.800 -0.005 0.000 2.305 80 G HA2 -0.290 3.671 3.960 0.002 0.000 0.287 80 G HA3 -0.290 3.671 3.960 0.002 0.000 0.287 80 G C 0.049 174.961 174.900 0.020 0.000 1.036 80 G CA 0.916 46.023 45.100 0.013 0.000 0.887 80 G HN 0.598 nan 8.290 nan 0.000 0.505 81 E N -1.439 118.760 120.200 -0.003 0.000 2.381 81 E HA 0.387 4.738 4.350 0.002 0.000 0.286 81 E C -0.266 176.296 176.600 -0.063 0.000 0.960 81 E CA -0.977 55.413 56.400 -0.017 0.000 0.793 81 E CB 1.244 30.913 29.700 -0.052 0.000 1.225 81 E HN 0.186 nan 8.360 nan 0.000 0.420 82 L N 3.797 124.979 121.223 -0.068 0.000 2.477 82 L HA 0.219 4.560 4.340 0.002 0.000 0.272 82 L C -0.858 175.844 176.870 -0.280 0.000 1.157 82 L CA 0.235 54.963 54.840 -0.186 0.000 0.889 82 L CB 0.489 42.338 42.059 -0.350 0.000 1.158 82 L HN 0.265 nan 8.230 nan 0.000 0.473 83 V N 6.110 125.812 119.914 -0.354 0.000 2.735 83 V HA 0.421 4.543 4.120 0.002 0.000 0.310 83 V C -0.079 175.707 176.094 -0.514 0.000 1.061 83 V CA -0.627 61.418 62.300 -0.425 0.000 0.913 83 V CB 2.362 33.819 31.823 -0.611 0.000 1.005 83 V HN 0.464 nan 8.190 nan 0.000 0.428 84 I N 3.274 123.603 120.570 -0.402 0.000 2.315 84 I HA 0.273 4.444 4.170 0.002 0.000 0.291 84 I C -0.388 175.576 176.117 -0.254 0.000 1.006 84 I CA -0.148 60.945 61.300 -0.345 0.000 1.265 84 I CB 0.927 38.789 38.000 -0.230 0.000 1.387 84 I HN 0.599 nan 8.210 nan 0.000 0.475 85 W N 5.559 126.880 121.300 0.036 0.000 2.223 85 W HA 0.025 4.686 4.660 0.001 0.000 0.334 85 W C 1.193 177.723 176.519 0.019 0.000 1.334 85 W CA -0.580 56.803 57.345 0.063 0.000 1.246 85 W CB 0.173 29.659 29.460 0.043 0.000 1.184 85 W HN 0.529 nan 8.180 nan 0.000 0.563 86 D N 0.985 121.563 120.400 0.296 0.000 2.149 86 D HA -0.119 4.522 4.640 0.002 0.000 0.198 86 D C 0.824 177.202 176.300 0.130 0.000 0.990 86 D CA 1.629 55.723 54.000 0.156 0.000 0.839 86 D CB 0.014 40.897 40.800 0.138 0.000 0.948 86 D HN 0.230 nan 8.370 nan 0.000 0.460 87 S N -1.007 114.786 115.700 0.154 0.000 2.556 87 S HA 0.619 5.090 4.470 0.002 0.000 0.271 87 S C -0.795 173.707 174.600 -0.163 0.000 1.135 87 S CA -0.979 57.215 58.200 -0.011 0.000 0.858 87 S CB 2.261 65.469 63.200 0.013 0.000 1.114 87 S HN 0.001 nan 8.310 nan 0.000 0.468 88 V N -0.169 119.552 119.914 -0.321 0.000 2.735 88 V HA 0.714 4.835 4.120 0.002 0.000 0.310 88 V C -1.207 174.723 176.094 -0.274 0.000 1.061 88 V CA -0.667 61.493 62.300 -0.233 0.000 0.913 88 V CB 1.624 33.481 31.823 0.056 0.000 1.005 88 V HN 1.052 nan 8.190 nan 0.000 0.428 89 H N 3.759 122.915 119.070 0.143 0.000 2.547 89 H HA 0.506 5.063 4.556 0.002 0.000 0.342 89 H C -2.769 172.452 175.328 -0.177 0.000 1.048 89 H CA -1.970 54.145 56.048 0.112 0.000 1.204 89 H CB 2.631 32.418 29.762 0.041 0.000 1.493 89 H HN 0.525 nan 8.280 nan 0.000 0.511 90 P HA -0.024 nan 4.420 nan 0.000 0.267 90 P C -0.057 177.241 177.300 -0.005 0.000 1.209 90 P CA 0.002 62.711 63.100 -0.652 0.000 0.763 90 P CB 0.407 31.946 31.700 -0.269 0.000 0.816 91 C N 7.323 126.516 119.300 -0.177 0.000 2.291 91 C HA 0.605 5.066 4.460 0.002 0.000 0.322 91 C C -0.611 174.476 174.990 0.162 0.000 1.205 91 C CA -0.609 58.432 59.018 0.038 0.000 1.495 91 C CB -1.650 26.080 27.740 -0.016 0.000 2.127 91 C HN 0.611 nan 8.230 nan 0.000 0.452 92 Y N 2.806 123.226 120.300 0.199 0.000 2.509 92 Y HA 0.745 5.296 4.550 0.002 0.000 0.341 92 Y C 0.330 176.439 175.900 0.350 0.000 1.038 92 Y CA -0.940 57.318 58.100 0.262 0.000 1.089 92 Y CB 0.372 38.935 38.460 0.173 0.000 1.241 92 Y HN 0.586 nan 8.280 nan 0.000 0.468 93 T N 0.485 115.361 114.554 0.537 0.000 2.884 93 T HA 0.427 4.778 4.350 0.002 0.000 0.298 93 T C -0.407 174.594 174.700 0.501 0.000 0.998 93 T CA -0.594 61.794 62.100 0.479 0.000 1.124 93 T CB 1.068 70.188 68.868 0.420 0.000 0.931 93 T HN 1.088 nan 8.240 nan 0.000 0.531 94 V N 4.654 124.766 119.914 0.331 0.000 2.495 94 V HA 0.720 4.841 4.120 0.002 0.000 0.298 94 V C -1.168 174.948 176.094 0.036 0.000 1.031 94 V CA -1.318 61.106 62.300 0.207 0.000 0.871 94 V CB 1.132 33.056 31.823 0.169 0.000 0.988 94 V HN 0.875 nan 8.190 nan 0.000 0.432 95 F N 7.014 126.908 119.950 -0.094 0.000 2.408 95 F HA 0.628 5.156 4.527 0.002 0.000 0.344 95 F C 0.152 175.824 175.800 -0.213 0.000 1.112 95 F CA -0.521 57.437 58.000 -0.069 0.000 1.096 95 F CB 0.988 40.047 39.000 0.099 0.000 1.129 95 F HN 0.642 nan 8.300 nan 0.000 0.486 96 H N 5.332 124.022 119.070 -0.633 0.000 2.661 96 H HA 0.121 4.679 4.556 0.002 0.000 0.290 96 H C 0.936 175.794 175.328 -0.783 0.000 1.082 96 H CA -0.208 55.542 56.048 -0.497 0.000 1.234 96 H CB 1.205 30.815 29.762 -0.254 0.000 1.387 96 H HN 0.755 nan 8.280 nan 0.000 0.476 97 E N 2.382 122.316 120.200 -0.443 0.000 2.136 97 E HA -0.243 4.108 4.350 0.002 0.000 0.202 97 E C 1.283 177.829 176.600 -0.091 0.000 1.019 97 E CA 1.742 58.037 56.400 -0.175 0.000 0.819 97 E CB 0.357 30.087 29.700 0.049 0.000 0.739 97 E HN 0.509 nan 8.360 nan 0.000 0.458 98 Q N -1.277 118.480 119.800 -0.070 0.000 2.389 98 Q HA 0.014 4.355 4.340 0.002 0.000 0.204 98 Q C 1.772 177.750 176.000 -0.036 0.000 0.944 98 Q CA 1.604 57.389 55.803 -0.029 0.000 0.908 98 Q CB 0.481 29.205 28.738 -0.022 0.000 1.002 98 Q HN 0.543 nan 8.270 nan 0.000 0.493 99 T N -4.073 110.441 114.554 -0.067 0.000 3.004 99 T HA 0.204 4.556 4.350 0.002 0.000 0.266 99 T C 0.114 174.798 174.700 -0.028 0.000 0.986 99 T CA -0.042 62.032 62.100 -0.044 0.000 0.902 99 T CB 0.396 69.230 68.868 -0.057 0.000 1.118 99 T HN 0.221 nan 8.240 nan 0.000 0.522 100 E N 1.599 121.749 120.200 -0.083 0.000 2.513 100 E HA -0.167 4.184 4.350 0.002 0.000 0.257 100 E C -0.103 176.567 176.600 0.116 0.000 1.098 100 E CA 0.737 57.152 56.400 0.024 0.000 0.752 100 E CB -2.177 27.613 29.700 0.150 0.000 1.324 100 E HN 0.889 nan 8.360 nan 0.000 0.403 101 T N -2.196 112.355 114.554 -0.005 0.000 2.888 101 T HA 0.789 5.141 4.350 0.002 0.000 0.288 101 T C -0.362 174.500 174.700 0.270 0.000 1.063 101 T CA -0.923 61.292 62.100 0.192 0.000 1.010 101 T CB 1.803 70.729 68.868 0.098 0.000 1.214 101 T HN 0.301 nan 8.240 nan 0.000 0.533 102 F N -0.851 119.217 119.950 0.197 0.000 2.603 102 F HA 0.893 5.422 4.527 0.002 0.000 0.317 102 F C -0.883 175.027 175.800 0.184 0.000 1.066 102 F CA -0.927 57.174 58.000 0.169 0.000 0.941 102 F CB 1.749 40.920 39.000 0.284 0.000 1.291 102 F HN 0.673 nan 8.300 nan 0.000 0.472 103 S N 0.420 116.147 115.700 0.045 0.000 2.599 103 S HA 0.664 5.135 4.470 0.002 0.000 0.294 103 S C -1.255 173.368 174.600 0.039 0.000 1.094 103 S CA -0.942 57.228 58.200 -0.050 0.000 0.931 103 S CB 1.816 65.087 63.200 0.119 0.000 1.093 103 S HN 0.675 nan 8.310 nan 0.000 0.488 104 S N 1.838 117.404 115.700 -0.224 0.000 2.433 104 S HA 0.572 5.043 4.470 0.002 0.000 0.310 104 S C -1.079 173.284 174.600 -0.395 0.000 1.097 104 S CA -0.589 57.432 58.200 -0.299 0.000 1.103 104 S CB 0.263 63.039 63.200 -0.707 0.000 0.992 104 S HN 0.509 nan 8.310 nan 0.000 0.469 105 L N 5.006 126.007 121.223 -0.370 0.000 2.409 105 L HA 0.612 4.953 4.340 0.002 0.000 0.272 105 L C -1.239 175.268 176.870 -0.605 0.000 0.980 105 L CA -0.642 53.894 54.840 -0.507 0.000 0.826 105 L CB 1.333 43.016 42.059 -0.627 0.000 1.268 105 L HN 0.788 nan 8.230 nan 0.000 0.407 106 W N 3.444 124.576 121.300 -0.280 0.000 2.573 106 W HA 0.671 5.332 4.660 0.001 0.000 0.326 106 W C -1.314 175.259 176.519 0.091 0.000 1.049 106 W CA -0.818 56.486 57.345 -0.069 0.000 1.220 106 W CB 1.283 30.733 29.460 -0.016 0.000 1.373 106 W HN 0.358 nan 8.180 nan 0.000 0.507 107 S N 1.851 117.934 115.700 0.638 0.000 2.532 107 S HA 0.201 4.672 4.470 0.002 0.000 0.301 107 S C -0.534 174.503 174.600 0.728 0.000 1.083 107 S CA -0.724 57.807 58.200 0.552 0.000 1.025 107 S CB 1.886 65.389 63.200 0.505 0.000 1.056 107 S HN 0.504 nan 8.310 nan 0.000 0.494 108 E N 2.430 122.982 120.200 0.587 0.000 2.257 108 E HA 0.127 4.478 4.350 0.002 0.000 0.278 108 E C -0.820 176.230 176.600 0.751 0.000 1.049 108 E CA -0.498 56.224 56.400 0.537 0.000 0.876 108 E CB 0.354 30.226 29.700 0.288 0.000 1.035 108 E HN 0.596 nan 8.360 nan 0.000 0.419 109 Y N 4.698 125.501 120.300 0.837 0.000 2.683 109 Y HA 0.075 4.626 4.550 0.002 0.000 0.340 109 Y C -0.711 175.518 175.900 0.548 0.000 1.245 109 Y CA 0.496 58.933 58.100 0.561 0.000 1.485 109 Y CB 0.558 39.174 38.460 0.260 0.000 1.328 109 Y HN 0.661 nan 8.280 nan 0.000 0.603 110 H N 5.120 123.783 119.070 -0.678 0.000 3.086 110 H HA 0.118 4.675 4.556 0.002 0.000 0.353 110 H C -0.055 174.873 175.328 -0.667 0.000 1.134 110 H CA -0.609 55.074 56.048 -0.608 0.000 1.248 110 H CB 1.676 31.392 29.762 -0.076 0.000 1.878 110 H HN 0.853 nan 8.280 nan 0.000 0.527 111 D N 1.720 121.600 120.400 -0.867 0.000 2.133 111 D HA -0.172 4.469 4.640 0.002 0.000 0.195 111 D C 0.227 176.535 176.300 0.013 0.000 0.997 111 D CA 1.578 55.388 54.000 -0.318 0.000 0.840 111 D CB 0.223 40.871 40.800 -0.253 0.000 0.947 111 D HN 0.500 nan 8.370 nan 0.000 0.452 112 D N -0.774 119.619 120.400 -0.011 0.000 2.348 112 D HA -0.044 4.597 4.640 0.002 0.000 0.253 112 D C 0.759 177.137 176.300 0.129 0.000 1.161 112 D CA -0.321 53.767 54.000 0.145 0.000 0.876 112 D CB 0.629 41.527 40.800 0.164 0.000 1.160 112 D HN -0.186 nan 8.370 nan 0.000 0.459 113 F N 5.049 124.972 119.950 -0.045 0.000 2.075 113 F HA -0.104 4.424 4.527 0.002 0.000 0.297 113 F C 1.951 177.700 175.800 -0.084 0.000 1.113 113 F CA 1.452 59.263 58.000 -0.315 0.000 1.218 113 F CB -0.081 38.904 39.000 -0.026 0.000 0.984 113 F HN 0.403 nan 8.300 nan 0.000 0.472 114 R N -0.079 120.345 120.500 -0.126 0.000 2.133 114 R HA -0.261 4.080 4.340 0.002 0.000 0.245 114 R C 2.235 178.396 176.300 -0.231 0.000 1.137 114 R CA 2.023 57.995 56.100 -0.213 0.000 0.947 114 R CB -1.202 29.108 30.300 0.017 0.000 0.865 114 R HN 0.457 nan 8.270 nan 0.000 0.437 115 Q N -0.156 119.606 119.800 -0.063 0.000 2.378 115 Q HA -0.085 4.256 4.340 0.002 0.000 0.205 115 Q C 1.764 177.753 176.000 -0.019 0.000 0.954 115 Q CA 0.589 56.383 55.803 -0.014 0.000 0.901 115 Q CB 0.099 28.841 28.738 0.007 0.000 0.981 115 Q HN 0.276 nan 8.270 nan 0.000 0.483 116 F N 0.655 120.491 119.950 -0.189 0.000 2.098 116 F HA -0.230 4.298 4.527 0.002 0.000 0.294 116 F C 1.851 177.536 175.800 -0.192 0.000 1.107 116 F CA 0.745 58.658 58.000 -0.144 0.000 1.234 116 F CB -0.443 38.461 39.000 -0.160 0.000 1.002 116 F HN 0.085 nan 8.300 nan 0.000 0.472 117 L N 0.702 121.533 121.223 -0.653 0.000 2.103 117 L HA -0.301 4.040 4.340 0.002 0.000 0.215 117 L C 2.487 179.126 176.870 -0.384 0.000 1.080 117 L CA 2.060 56.515 54.840 -0.642 0.000 0.764 117 L CB -1.557 40.037 42.059 -0.775 0.000 0.890 117 L HN 0.316 nan 8.230 nan 0.000 0.435 118 H N -0.876 118.023 119.070 -0.285 0.000 2.333 118 H HA -0.020 4.537 4.556 0.002 0.000 0.302 118 H C 2.313 177.546 175.328 -0.159 0.000 1.075 118 H CA 1.678 57.622 56.048 -0.173 0.000 1.348 118 H CB 0.170 29.852 29.762 -0.134 0.000 1.393 118 H HN 0.228 nan 8.280 nan 0.000 0.509 119 I N 0.478 121.018 120.570 -0.051 0.000 2.151 119 I HA -0.343 3.828 4.170 0.002 0.000 0.243 119 I C 2.408 178.473 176.117 -0.087 0.000 1.080 119 I CA 1.279 62.546 61.300 -0.055 0.000 1.339 119 I CB -1.342 36.653 38.000 -0.008 0.000 1.039 119 I HN 0.237 nan 8.210 nan 0.000 0.409 120 Y N 2.259 122.322 120.300 -0.395 0.000 2.036 120 Y HA -0.314 4.237 4.550 0.002 0.000 0.273 120 Y C 2.958 178.772 175.900 -0.144 0.000 1.135 120 Y CA 2.307 60.204 58.100 -0.338 0.000 1.106 120 Y CB -0.596 37.479 38.460 -0.642 0.000 0.976 120 Y HN 0.078 nan 8.280 nan 0.000 0.483 121 S N 0.249 115.880 115.700 -0.116 0.000 2.393 121 S HA -0.440 4.031 4.470 0.002 0.000 0.235 121 S C 1.955 176.483 174.600 -0.120 0.000 1.061 121 S CA 2.012 60.128 58.200 -0.140 0.000 1.129 121 S CB -0.778 62.355 63.200 -0.112 0.000 1.011 121 S HN 0.622 nan 8.310 nan 0.000 0.436 122 Q N 0.625 120.396 119.800 -0.049 0.000 2.096 122 Q HA -0.171 4.170 4.340 0.002 0.000 0.204 122 Q C 1.608 177.570 176.000 -0.063 0.000 0.982 122 Q CA 1.694 57.475 55.803 -0.037 0.000 0.850 122 Q CB -0.107 28.628 28.738 -0.006 0.000 0.901 122 Q HN 0.484 nan 8.270 nan 0.000 0.422 123 D N -0.930 119.432 120.400 -0.063 0.000 2.144 123 D HA -0.117 4.524 4.640 0.002 0.000 0.200 123 D C 1.860 178.154 176.300 -0.009 0.000 0.978 123 D CA 1.008 55.019 54.000 0.018 0.000 0.833 123 D CB 0.083 40.872 40.800 -0.018 0.000 0.961 123 D HN 0.153 nan 8.370 nan 0.000 0.470 124 V N 1.748 121.557 119.914 -0.175 0.000 2.358 124 V HA -0.209 3.912 4.120 0.002 0.000 0.246 124 V C 2.625 178.670 176.094 -0.081 0.000 1.047 124 V CA 1.634 63.844 62.300 -0.150 0.000 1.035 124 V CB -0.806 30.846 31.823 -0.286 0.000 0.658 124 V HN 0.141 nan 8.190 nan 0.000 0.452 125 A N -0.200 122.561 122.820 -0.098 0.000 1.859 125 A HA -0.300 4.021 4.320 0.002 0.000 0.217 125 A C 2.393 179.885 177.584 -0.153 0.000 1.198 125 A CA 2.596 54.576 52.037 -0.094 0.000 0.629 125 A CB -1.279 17.672 19.000 -0.083 0.000 0.830 125 A HN 0.621 nan 8.150 nan 0.000 0.446 126 C N -2.754 116.398 119.300 -0.247 0.000 2.446 126 C HA -0.029 4.432 4.460 0.002 0.000 0.277 126 C C 2.077 176.748 174.990 -0.532 0.000 1.275 126 C CA 0.907 59.616 59.018 -0.515 0.000 1.727 126 C CB -1.604 25.612 27.740 -0.874 0.000 2.010 126 C HN 0.703 nan 8.230 nan 0.000 0.486 127 Y N 0.050 120.297 120.300 -0.088 0.000 2.500 127 Y HA 0.326 4.877 4.550 0.002 0.000 0.246 127 Y C 2.236 178.120 175.900 -0.027 0.000 1.146 127 Y CA 0.343 58.397 58.100 -0.077 0.000 1.230 127 Y CB -0.651 37.738 38.460 -0.119 0.000 1.214 127 Y HN 0.218 nan 8.280 nan 0.000 0.526 128 G N 0.258 109.114 108.800 0.094 0.000 2.679 128 G HA2 -0.104 3.857 3.960 0.002 0.000 0.212 128 G HA3 -0.104 3.857 3.960 0.002 0.000 0.212 128 G C 1.281 176.293 174.900 0.187 0.000 1.137 128 G CA 0.651 45.830 45.100 0.131 0.000 0.787 128 G HN 0.268 nan 8.290 nan 0.000 0.534 129 E N 0.093 120.340 120.200 0.079 0.000 2.490 129 E HA 0.020 4.371 4.350 0.002 0.000 0.209 129 E C 0.373 176.878 176.600 -0.157 0.000 0.971 129 E CA -0.441 55.947 56.400 -0.021 0.000 0.988 129 E CB 0.083 29.757 29.700 -0.044 0.000 1.029 129 E HN 0.258 nan 8.360 nan 0.000 0.496 130 N N 1.802 120.474 118.700 -0.048 0.000 2.454 130 N HA -0.036 4.705 4.740 0.002 0.000 0.260 130 N C 0.632 176.050 175.510 -0.154 0.000 1.218 130 N CA 0.244 53.262 53.050 -0.053 0.000 0.904 130 N CB 0.725 39.254 38.487 0.070 0.000 1.065 130 N HN 0.071 nan 8.380 nan 0.000 0.462 131 L N 1.894 123.006 121.223 -0.185 0.000 2.607 131 L HA 0.260 4.601 4.340 0.002 0.000 0.228 131 L C 1.045 177.876 176.870 -0.065 0.000 1.123 131 L CA -0.313 54.383 54.840 -0.239 0.000 0.890 131 L CB -0.340 41.581 42.059 -0.230 0.000 1.103 131 L HN 0.508 nan 8.230 nan 0.000 0.468 132 A N -0.562 122.256 122.820 -0.004 0.000 2.520 132 A HA -0.128 4.193 4.320 0.002 0.000 0.235 132 A C 0.923 178.563 177.584 0.094 0.000 1.065 132 A CA 0.020 52.094 52.037 0.061 0.000 0.764 132 A CB 0.016 19.065 19.000 0.082 0.000 1.002 132 A HN 0.281 nan 8.150 nan 0.000 0.502 133 Y N 1.900 122.174 120.300 -0.043 0.000 2.069 133 Y HA -0.190 4.361 4.550 0.002 0.000 0.278 133 Y C 0.256 176.046 175.900 -0.184 0.000 1.175 133 Y CA 1.718 59.740 58.100 -0.131 0.000 1.134 133 Y CB -0.393 38.087 38.460 0.032 0.000 0.965 133 Y HN 0.496 nan 8.280 nan 0.000 0.498 134 F N 2.041 121.973 119.950 -0.030 0.000 2.363 134 F HA 0.339 4.868 4.527 0.002 0.000 0.366 134 F C -1.512 174.261 175.800 -0.045 0.000 1.083 134 F CA -2.565 55.391 58.000 -0.073 0.000 1.176 134 F CB 0.839 39.800 39.000 -0.066 0.000 1.432 134 F HN -0.073 nan 8.300 nan 0.000 0.482 135 P HA -0.160 nan 4.420 nan 0.000 0.222 135 P C 0.937 178.123 177.300 -0.190 0.000 1.147 135 P CA 1.250 64.336 63.100 -0.023 0.000 0.790 135 P CB 0.385 32.085 31.700 -0.000 0.000 0.780 136 K N -0.491 119.723 120.400 -0.310 0.000 2.399 136 K HA 0.308 4.629 4.320 0.002 0.000 0.204 136 K C 0.642 177.206 176.600 -0.060 0.000 1.023 136 K CA 0.189 56.158 56.287 -0.530 0.000 1.127 136 K CB 0.254 32.117 32.500 -1.061 0.000 0.856 136 K HN 0.115 nan 8.250 nan 0.000 0.514 137 G N 1.584 110.432 108.800 0.080 0.000 2.880 137 G HA2 -0.295 3.666 3.960 0.002 0.000 0.617 137 G HA3 -0.295 3.666 3.960 0.002 0.000 0.617 137 G C -0.283 174.808 174.900 0.318 0.000 1.493 137 G CA -0.278 44.889 45.100 0.111 0.000 0.916 137 G HN 0.293 nan 8.290 nan 0.000 0.553 138 F N 0.038 119.989 119.950 0.003 0.000 2.378 138 F HA 0.854 5.382 4.527 0.002 0.000 0.325 138 F C 0.878 176.593 175.800 -0.142 0.000 1.097 138 F CA -1.129 56.824 58.000 -0.078 0.000 1.079 138 F CB 0.803 39.559 39.000 -0.406 0.000 1.240 138 F HN 0.784 nan 8.300 nan 0.000 0.519 139 I N -1.059 119.410 120.570 -0.169 0.000 3.133 139 I HA 0.506 4.677 4.170 0.002 0.000 0.311 139 I C 0.370 176.424 176.117 -0.105 0.000 1.072 139 I CA -1.025 60.100 61.300 -0.291 0.000 1.015 139 I CB 2.094 39.724 38.000 -0.616 0.000 1.233 139 I HN 0.778 nan 8.210 nan 0.000 0.473 140 E N 1.339 121.415 120.200 -0.207 0.000 2.150 140 E HA -0.146 4.205 4.350 0.002 0.000 0.193 140 E C 0.064 176.426 176.600 -0.398 0.000 0.985 140 E CA 1.100 57.393 56.400 -0.178 0.000 0.814 140 E CB -0.331 29.223 29.700 -0.242 0.000 0.752 140 E HN 0.715 nan 8.360 nan 0.000 0.466 141 N N 1.118 119.393 118.700 -0.708 0.000 3.025 141 N HA 0.177 4.918 4.740 0.002 0.000 0.315 141 N C -0.761 174.534 175.510 -0.360 0.000 1.511 141 N CA 0.006 52.502 53.050 -0.924 0.000 1.097 141 N CB 0.181 37.793 38.487 -1.459 0.000 1.395 141 N HN -0.001 nan 8.380 nan 0.000 0.511 142 M N 0.652 120.128 119.600 -0.205 0.000 2.598 142 M HA 0.545 5.026 4.480 0.002 0.000 0.317 142 M C -0.509 175.727 176.300 -0.107 0.000 1.179 142 M CA -1.134 54.047 55.300 -0.199 0.000 0.936 142 M CB 1.995 34.363 32.600 -0.387 0.000 1.713 142 M HN 0.259 nan 8.290 nan 0.000 0.460 143 F N -0.950 118.839 119.950 -0.269 0.000 2.572 143 F HA 0.895 5.424 4.527 0.002 0.000 0.342 143 F C -1.415 174.131 175.800 -0.424 0.000 1.064 143 F CA -1.234 56.610 58.000 -0.261 0.000 1.008 143 F CB 0.854 39.875 39.000 0.035 0.000 1.303 143 F HN 0.275 nan 8.300 nan 0.000 0.492 144 F N 0.926 121.113 119.950 0.394 0.000 2.482 144 F HA 0.678 5.206 4.527 0.002 0.000 0.331 144 F C -0.649 175.382 175.800 0.385 0.000 1.115 144 F CA -1.110 57.074 58.000 0.307 0.000 0.955 144 F CB 2.063 41.272 39.000 0.347 0.000 1.136 144 F HN 0.285 nan 8.300 nan 0.000 0.452 145 V N 1.564 121.761 119.914 0.472 0.000 2.709 145 V HA 0.647 4.768 4.120 0.002 0.000 0.308 145 V C -0.735 175.622 176.094 0.438 0.000 1.062 145 V CA -0.720 61.850 62.300 0.450 0.000 0.901 145 V CB 1.955 33.977 31.823 0.330 0.000 1.003 145 V HN 0.748 nan 8.190 nan 0.000 0.425 146 S N 2.229 118.150 115.700 0.368 0.000 2.571 146 S HA 0.823 5.294 4.470 0.002 0.000 0.284 146 S C -0.522 174.201 174.600 0.205 0.000 1.128 146 S CA -0.120 58.233 58.200 0.255 0.000 0.970 146 S CB 1.502 64.762 63.200 0.099 0.000 1.039 146 S HN 1.267 nan 8.310 nan 0.000 0.485 147 A N 3.969 126.882 122.820 0.155 0.000 2.271 147 A HA 0.609 4.930 4.320 0.002 0.000 0.317 147 A C -0.262 177.214 177.584 -0.180 0.000 1.245 147 A CA -0.657 51.372 52.037 -0.013 0.000 0.857 147 A CB 0.400 19.259 19.000 -0.234 0.000 1.175 147 A HN 0.696 nan 8.150 nan 0.000 0.512 148 N N 4.437 123.034 118.700 -0.173 0.000 2.936 148 N HA 0.256 4.997 4.740 0.002 0.000 0.243 148 N C -2.149 173.104 175.510 -0.428 0.000 1.149 148 N CA -2.192 50.759 53.050 -0.166 0.000 0.914 148 N CB 1.218 39.780 38.487 0.126 0.000 1.179 148 N HN 0.266 nan 8.380 nan 0.000 0.502 149 P HA -0.014 nan 4.420 nan 0.000 0.234 149 P C 0.842 177.674 177.300 -0.781 0.000 1.167 149 P CA 0.739 63.272 63.100 -0.945 0.000 0.763 149 P CB 0.017 31.061 31.700 -1.093 0.000 0.835 150 W N -0.136 121.084 121.300 -0.134 0.000 2.737 150 W HA 0.263 4.924 4.660 0.002 0.000 0.262 150 W C 0.558 177.037 176.519 -0.067 0.000 1.282 150 W CA 0.234 57.515 57.345 -0.107 0.000 1.386 150 W CB 0.307 29.708 29.460 -0.099 0.000 1.099 150 W HN -0.238 nan 8.180 nan 0.000 0.621 151 V N 0.559 120.569 119.914 0.159 0.000 2.569 151 V HA 0.416 4.537 4.120 0.002 0.000 0.301 151 V C -0.388 175.737 176.094 0.051 0.000 1.044 151 V CA -0.452 61.945 62.300 0.163 0.000 0.874 151 V CB 1.885 33.870 31.823 0.269 0.000 1.002 151 V HN -0.105 nan 8.190 nan 0.000 0.424 152 S N 8.256 123.924 115.700 -0.052 0.000 3.869 152 S HA 0.408 4.879 4.470 0.002 0.000 0.241 152 S C -0.336 174.168 174.600 -0.160 0.000 1.363 152 S CA -0.361 57.712 58.200 -0.211 0.000 0.894 152 S CB -0.928 62.064 63.200 -0.347 0.000 1.519 152 S HN 0.768 nan 8.310 nan 0.000 0.470 153 F N 0.372 120.326 119.950 0.006 0.000 2.384 153 F HA 0.507 5.035 4.527 0.002 0.000 0.338 153 F C 1.307 177.138 175.800 0.051 0.000 1.103 153 F CA -1.094 56.934 58.000 0.046 0.000 1.157 153 F CB 0.000 39.079 39.000 0.132 0.000 1.167 153 F HN 0.215 nan 8.300 nan 0.000 0.529 154 T N -1.768 112.970 114.554 0.307 0.000 3.057 154 T HA 0.193 4.544 4.350 0.002 0.000 0.254 154 T C 0.508 175.410 174.700 0.337 0.000 1.094 154 T CA 0.411 62.658 62.100 0.245 0.000 1.088 154 T CB -0.224 68.720 68.868 0.127 0.000 0.934 154 T HN 0.572 nan 8.240 nan 0.000 0.497 155 S N 0.055 115.983 115.700 0.380 0.000 2.547 155 S HA 0.688 5.159 4.470 0.002 0.000 0.281 155 S C -2.058 172.533 174.600 -0.015 0.000 1.118 155 S CA -0.900 57.432 58.200 0.220 0.000 0.947 155 S CB 1.313 64.555 63.200 0.071 0.000 1.053 155 S HN 0.405 nan 8.310 nan 0.000 0.482 156 F N 3.468 123.238 119.950 -0.299 0.000 2.557 156 F HA 0.556 5.084 4.527 0.002 0.000 0.316 156 F C -1.467 174.213 175.800 -0.200 0.000 1.141 156 F CA -0.504 57.188 58.000 -0.513 0.000 0.922 156 F CB 1.403 39.721 39.000 -1.135 0.000 1.194 156 F HN 0.474 nan 8.300 nan 0.000 0.443 157 D N 7.745 127.739 120.400 -0.676 0.000 2.736 157 D HA 0.194 4.835 4.640 0.002 0.000 0.243 157 D C -1.235 174.829 176.300 -0.393 0.000 1.304 157 D CA -0.316 53.493 54.000 -0.319 0.000 0.934 157 D CB 2.910 43.608 40.800 -0.171 0.000 1.382 157 D HN 0.472 nan 8.370 nan 0.000 0.571 158 L N 2.653 123.797 121.223 -0.131 0.000 2.260 158 L HA 0.254 4.595 4.340 0.002 0.000 0.289 158 L C -0.263 176.606 176.870 -0.001 0.000 1.057 158 L CA -0.295 54.527 54.840 -0.029 0.000 0.811 158 L CB 0.719 42.875 42.059 0.161 0.000 1.184 158 L HN 0.262 nan 8.230 nan 0.000 0.429 159 N N 4.577 123.261 118.700 -0.027 0.000 2.589 159 N HA 0.140 4.882 4.740 0.002 0.000 0.232 159 N C -0.857 174.666 175.510 0.022 0.000 1.015 159 N CA -0.317 52.737 53.050 0.005 0.000 0.931 159 N CB 1.066 39.542 38.487 -0.019 0.000 1.150 159 N HN 0.324 nan 8.380 nan 0.000 0.512 160 V N 3.275 123.226 119.914 0.061 0.000 2.572 160 V HA 0.180 4.301 4.120 0.002 0.000 0.291 160 V C 1.507 177.610 176.094 0.015 0.000 1.039 160 V CA 0.238 62.551 62.300 0.022 0.000 1.055 160 V CB 0.643 32.508 31.823 0.069 0.000 0.969 160 V HN 0.854 nan 8.190 nan 0.000 0.482 161 A N 5.160 127.970 122.820 -0.016 0.000 2.019 161 A HA -0.056 4.265 4.320 0.002 0.000 0.219 161 A C 1.106 178.697 177.584 0.010 0.000 1.164 161 A CA 1.313 53.348 52.037 -0.003 0.000 0.644 161 A CB -0.259 18.734 19.000 -0.012 0.000 0.805 161 A HN 0.736 nan 8.150 nan 0.000 0.449 162 N N -0.627 118.071 118.700 -0.005 0.000 2.576 162 N HA 0.368 5.109 4.740 0.002 0.000 0.269 162 N C 0.339 175.887 175.510 0.064 0.000 1.058 162 N CA -0.299 52.761 53.050 0.017 0.000 0.860 162 N CB 1.088 39.564 38.487 -0.017 0.000 1.249 162 N HN 0.342 nan 8.380 nan 0.000 0.525 163 M N -1.226 118.474 119.600 0.167 0.000 2.495 163 M HA 0.356 4.837 4.480 0.002 0.000 0.237 163 M C -0.587 175.923 176.300 0.351 0.000 1.131 163 M CA 0.026 55.537 55.300 0.353 0.000 1.032 163 M CB 0.074 32.922 32.600 0.412 0.000 1.513 163 M HN -0.022 nan 8.290 nan 0.000 0.488 164 D N 4.443 124.955 120.400 0.187 0.000 2.570 164 D HA -0.026 4.615 4.640 0.002 0.000 0.243 164 D C 0.371 176.647 176.300 -0.040 0.000 1.171 164 D CA 0.828 54.883 54.000 0.093 0.000 0.879 164 D CB 0.091 40.920 40.800 0.048 0.000 1.143 164 D HN 0.430 nan 8.370 nan 0.000 0.511 165 N N 1.282 119.827 118.700 -0.258 0.000 2.713 165 N HA -0.300 4.441 4.740 0.002 0.000 0.251 165 N C 0.060 175.087 175.510 -0.805 0.000 1.117 165 N CA 0.360 52.898 53.050 -0.853 0.000 0.770 165 N CB -1.679 36.490 38.487 -0.530 0.000 1.137 165 N HN 0.388 nan 8.380 nan 0.000 0.566 166 F N 1.724 121.442 119.950 -0.387 0.000 2.651 166 F HA 0.223 4.752 4.527 0.002 0.000 0.347 166 F C 0.406 176.345 175.800 0.232 0.000 1.284 166 F CA -0.836 57.133 58.000 -0.051 0.000 1.175 166 F CB -0.517 38.534 39.000 0.086 0.000 1.542 166 F HN -0.101 nan 8.300 nan 0.000 0.661 167 F N 2.919 122.815 119.950 -0.091 0.000 2.721 167 F HA 0.381 4.910 4.527 0.002 0.000 0.301 167 F C 1.465 177.209 175.800 -0.094 0.000 1.096 167 F CA -0.426 57.506 58.000 -0.113 0.000 1.308 167 F CB -1.278 37.716 39.000 -0.009 0.000 1.086 167 F HN 0.362 nan 8.300 nan 0.000 0.587 168 A N 2.680 125.561 122.820 0.101 0.000 2.491 168 A HA 0.358 4.680 4.320 0.002 0.000 0.261 168 A C -2.270 175.354 177.584 0.068 0.000 1.101 168 A CA -0.975 51.195 52.037 0.222 0.000 0.772 168 A CB -0.705 18.657 19.000 0.603 0.000 1.043 168 A HN -0.082 nan 8.150 nan 0.000 0.501 169 P HA 0.268 nan 4.420 nan 0.000 0.271 169 P C -0.747 176.693 177.300 0.233 0.000 1.216 169 P CA -0.127 62.984 63.100 0.018 0.000 0.776 169 P CB 0.928 32.552 31.700 -0.126 0.000 0.881 170 V N 4.660 124.640 119.914 0.111 0.000 2.328 170 V HA 0.314 4.435 4.120 0.002 0.000 0.278 170 V C -0.147 175.991 176.094 0.073 0.000 1.021 170 V CA -0.262 62.201 62.300 0.272 0.000 0.838 170 V CB -0.377 31.620 31.823 0.290 0.000 0.999 170 V HN 0.350 nan 8.190 nan 0.000 0.447 171 F N 2.116 122.237 119.950 0.285 0.000 2.399 171 F HA 0.599 5.127 4.527 0.002 0.000 0.334 171 F C 0.865 176.779 175.800 0.189 0.000 1.097 171 F CA -0.406 57.727 58.000 0.221 0.000 1.076 171 F CB 1.668 40.807 39.000 0.233 0.000 1.162 171 F HN 0.307 nan 8.300 nan 0.000 0.495 172 T N 4.100 118.833 114.554 0.297 0.000 2.809 172 T HA 0.459 4.810 4.350 0.002 0.000 0.284 172 T C -0.213 174.637 174.700 0.251 0.000 0.992 172 T CA -0.622 61.534 62.100 0.093 0.000 0.957 172 T CB 0.845 69.463 68.868 -0.417 0.000 0.942 172 T HN 0.393 nan 8.240 nan 0.000 0.439 173 M N 2.744 122.460 119.600 0.193 0.000 2.188 173 M HA 0.488 4.969 4.480 0.002 0.000 0.357 173 M C 0.953 177.299 176.300 0.078 0.000 1.204 173 M CA -0.445 54.926 55.300 0.119 0.000 1.095 173 M CB 1.144 33.785 32.600 0.069 0.000 1.604 173 M HN 0.789 nan 8.290 nan 0.000 0.464 174 G N 1.898 110.631 108.800 -0.111 0.000 2.557 174 G HA2 0.354 4.315 3.960 0.002 0.000 0.302 174 G HA3 0.354 4.315 3.960 0.002 0.000 0.302 174 G C -0.976 173.766 174.900 -0.263 0.000 1.311 174 G CA -0.679 44.234 45.100 -0.312 0.000 1.030 174 G HN 0.658 nan 8.290 nan 0.000 0.509 175 K N 0.379 120.622 120.400 -0.261 0.000 2.349 175 K HA 0.200 4.522 4.320 0.002 0.000 0.288 175 K C -0.393 176.136 176.600 -0.119 0.000 1.058 175 K CA -0.452 55.666 56.287 -0.281 0.000 0.953 175 K CB 0.202 32.556 32.500 -0.245 0.000 0.997 175 K HN 0.483 nan 8.250 nan 0.000 0.477 176 Y N 3.365 123.589 120.300 -0.126 0.000 2.457 176 Y HA 0.249 4.800 4.550 0.002 0.000 0.341 176 Y C -0.527 175.398 175.900 0.042 0.000 1.240 176 Y CA -0.649 57.395 58.100 -0.095 0.000 1.437 176 Y CB -0.006 38.318 38.460 -0.227 0.000 1.328 176 Y HN 0.487 nan 8.280 nan 0.000 0.588 177 Y N -1.699 118.667 120.300 0.110 0.000 2.670 177 Y HA 0.695 5.246 4.550 0.002 0.000 0.334 177 Y C -1.029 174.907 175.900 0.061 0.000 1.185 177 Y CA -1.668 56.462 58.100 0.050 0.000 1.053 177 Y CB 0.851 39.304 38.460 -0.011 0.000 1.298 177 Y HN 0.621 nan 8.280 nan 0.000 0.459 178 T N 2.717 117.347 114.554 0.127 0.000 2.799 178 T HA 0.492 4.843 4.350 0.002 0.000 0.286 178 T C -1.051 173.706 174.700 0.095 0.000 0.973 178 T CA -0.631 61.490 62.100 0.034 0.000 1.035 178 T CB 0.805 69.706 68.868 0.055 0.000 0.932 178 T HN 0.686 nan 8.240 nan 0.000 0.469 179 Q N 1.867 121.675 119.800 0.013 0.000 2.280 179 Q HA 0.600 4.941 4.340 0.002 0.000 0.259 179 Q C 0.228 176.242 176.000 0.023 0.000 0.964 179 Q CA -0.735 55.106 55.803 0.064 0.000 0.844 179 Q CB 1.348 30.169 28.738 0.138 0.000 1.334 179 Q HN 0.828 nan 8.270 nan 0.000 0.423 180 G N 3.624 112.441 108.800 0.029 0.000 2.574 180 G HA2 -0.416 3.545 3.960 0.002 0.000 0.286 180 G HA3 -0.416 3.545 3.960 0.002 0.000 0.286 180 G C 0.068 174.972 174.900 0.006 0.000 1.212 180 G CA 0.643 45.754 45.100 0.017 0.000 0.979 180 G HN 0.989 nan 8.290 nan 0.000 0.557 181 D N 0.780 121.180 120.400 0.000 0.000 2.340 181 D HA 0.276 4.917 4.640 0.002 0.000 0.220 181 D C 0.720 177.009 176.300 -0.018 0.000 1.039 181 D CA 0.482 54.478 54.000 -0.006 0.000 0.866 181 D CB 0.264 41.063 40.800 -0.002 0.000 0.913 181 D HN 0.312 nan 8.370 nan 0.000 0.523 182 K N 0.702 121.085 120.400 -0.030 0.000 2.138 182 K HA 0.441 4.762 4.320 0.002 0.000 0.263 182 K C -0.653 175.887 176.600 -0.100 0.000 0.965 182 K CA -1.013 55.242 56.287 -0.053 0.000 0.868 182 K CB 2.481 34.950 32.500 -0.052 0.000 1.083 182 K HN -0.094 nan 8.250 nan 0.000 0.443 183 V N 4.647 124.489 119.914 -0.120 0.000 2.350 183 V HA 0.344 4.465 4.120 0.002 0.000 0.276 183 V C 0.232 176.174 176.094 -0.254 0.000 1.028 183 V CA -0.733 61.455 62.300 -0.187 0.000 0.860 183 V CB 0.723 32.444 31.823 -0.170 0.000 0.990 183 V HN 0.490 nan 8.190 nan 0.000 0.453 184 L N 4.856 125.774 121.223 -0.509 0.000 2.352 184 L HA 0.690 5.031 4.340 0.002 0.000 0.269 184 L C -0.184 176.467 176.870 -0.365 0.000 1.034 184 L CA -0.504 54.056 54.840 -0.467 0.000 0.806 184 L CB 1.705 43.426 42.059 -0.563 0.000 1.244 184 L HN 0.530 nan 8.230 nan 0.000 0.447 185 M N 2.722 122.259 119.600 -0.106 0.000 2.263 185 M HA 0.433 4.914 4.480 0.002 0.000 0.295 185 M C -2.641 173.649 176.300 -0.017 0.000 1.028 185 M CA -1.750 53.547 55.300 -0.005 0.000 0.921 185 M CB 2.789 35.403 32.600 0.023 0.000 1.601 185 M HN 0.148 nan 8.290 nan 0.000 0.440 186 P HA 0.137 nan 4.420 nan 0.000 0.264 186 P C -1.455 175.748 177.300 -0.161 0.000 1.193 186 P CA -0.016 62.880 63.100 -0.338 0.000 0.763 186 P CB 0.325 31.288 31.700 -1.228 0.000 0.810 187 L N 3.167 124.437 121.223 0.079 0.000 2.441 187 L HA 0.719 5.060 4.340 0.002 0.000 0.270 187 L C -1.009 176.070 176.870 0.349 0.000 0.973 187 L CA -0.552 54.425 54.840 0.229 0.000 0.842 187 L CB 1.613 43.801 42.059 0.215 0.000 1.239 187 L HN 0.389 nan 8.230 nan 0.000 0.406 188 A N 4.669 127.749 122.820 0.433 0.000 2.320 188 A HA 0.864 5.185 4.320 0.002 0.000 0.334 188 A C -1.184 176.547 177.584 0.245 0.000 1.147 188 A CA -0.519 51.729 52.037 0.352 0.000 0.820 188 A CB 1.338 20.566 19.000 0.380 0.000 1.218 188 A HN 0.768 nan 8.150 nan 0.000 0.482 189 I N 0.325 120.957 120.570 0.104 0.000 2.512 189 I HA 0.324 4.495 4.170 0.002 0.000 0.287 189 I C -0.703 175.338 176.117 -0.127 0.000 1.069 189 I CA -0.088 61.120 61.300 -0.154 0.000 1.056 189 I CB 1.928 39.762 38.000 -0.277 0.000 1.229 189 I HN 0.664 nan 8.210 nan 0.000 0.429 190 Q N 7.010 126.716 119.800 -0.157 0.000 2.290 190 Q HA 0.685 5.026 4.340 0.002 0.000 0.259 190 Q C -1.433 174.400 176.000 -0.279 0.000 0.941 190 Q CA -0.531 55.181 55.803 -0.151 0.000 0.912 190 Q CB 1.883 30.620 28.738 -0.001 0.000 1.244 190 Q HN 0.680 nan 8.270 nan 0.000 0.441 191 V N 0.666 120.316 119.914 -0.441 0.000 3.141 191 V HA 0.546 4.667 4.120 0.002 0.000 0.312 191 V C -0.810 175.023 176.094 -0.434 0.000 1.157 191 V CA -1.008 61.037 62.300 -0.424 0.000 1.041 191 V CB 2.035 33.601 31.823 -0.429 0.000 1.071 191 V HN 0.851 nan 8.190 nan 0.000 0.441 192 H N 1.094 119.983 119.070 -0.303 0.000 2.489 192 H HA 0.378 4.935 4.556 0.002 0.000 0.322 192 H C 0.634 175.874 175.328 -0.147 0.000 1.091 192 H CA 0.046 56.014 56.048 -0.134 0.000 1.291 192 H CB 1.313 31.137 29.762 0.103 0.000 1.436 192 H HN 0.962 nan 8.280 nan 0.000 0.480 193 H N 4.203 123.084 119.070 -0.315 0.000 2.422 193 H HA -0.107 4.451 4.556 0.002 0.000 0.298 193 H C 1.686 176.846 175.328 -0.280 0.000 1.098 193 H CA 1.564 57.387 56.048 -0.374 0.000 1.315 193 H CB 0.005 29.257 29.762 -0.851 0.000 1.382 193 H HN 0.787 nan 8.280 nan 0.000 0.523 194 A N 0.261 123.280 122.820 0.331 0.000 1.940 194 A HA -0.146 4.175 4.320 0.002 0.000 0.219 194 A C 2.663 180.434 177.584 0.311 0.000 1.176 194 A CA 2.469 54.791 52.037 0.474 0.000 0.631 194 A CB -0.779 18.475 19.000 0.424 0.000 0.814 194 A HN 0.372 nan 8.150 nan 0.000 0.446 195 V N -5.332 114.579 119.914 -0.006 0.000 3.307 195 V HA 0.237 4.358 4.120 0.002 0.000 0.253 195 V C 0.675 176.714 176.094 -0.092 0.000 1.149 195 V CA 0.065 62.293 62.300 -0.120 0.000 1.112 195 V CB -0.893 30.659 31.823 -0.453 0.000 0.777 195 V HN 0.425 nan 8.190 nan 0.000 0.464 196 C N 1.465 120.752 119.300 -0.023 0.000 2.609 196 C HA 0.717 5.178 4.460 0.002 0.000 0.313 196 C C -0.663 174.441 174.990 0.190 0.000 1.175 196 C CA -0.760 58.292 59.018 0.057 0.000 1.434 196 C CB 1.381 29.090 27.740 -0.051 0.000 2.005 196 C HN 0.539 nan 8.230 nan 0.000 0.471 197 D N 0.953 121.623 120.400 0.451 0.000 2.442 197 D HA 0.334 4.975 4.640 0.002 0.000 0.254 197 D C 1.205 177.518 176.300 0.021 0.000 1.069 197 D CA -0.248 53.813 54.000 0.102 0.000 1.017 197 D CB 1.070 41.920 40.800 0.083 0.000 1.172 197 D HN 0.709 nan 8.370 nan 0.000 0.561 198 G N 0.114 108.856 108.800 -0.096 0.000 2.507 198 G HA2 -0.308 3.653 3.960 0.002 0.000 0.221 198 G HA3 -0.308 3.653 3.960 0.002 0.000 0.221 198 G C 1.268 176.139 174.900 -0.048 0.000 1.119 198 G CA 0.664 45.713 45.100 -0.085 0.000 0.751 198 G HN 0.466 nan 8.290 nan 0.000 0.574 199 F N 0.851 120.655 119.950 -0.242 0.000 2.187 199 F HA 0.065 4.593 4.527 0.002 0.000 0.295 199 F C 2.648 178.295 175.800 -0.255 0.000 1.091 199 F CA 1.621 59.455 58.000 -0.277 0.000 1.308 199 F CB -0.127 38.636 39.000 -0.395 0.000 1.030 199 F HN 0.287 nan 8.300 nan 0.000 0.487 200 H N -0.559 118.375 119.070 -0.227 0.000 2.353 200 H HA -0.124 4.433 4.556 0.002 0.000 0.300 200 H C 2.242 177.466 175.328 -0.173 0.000 1.090 200 H CA 1.850 57.694 56.048 -0.340 0.000 1.327 200 H CB -0.502 29.118 29.762 -0.238 0.000 1.383 200 H HN 0.201 nan 8.280 nan 0.000 0.508 201 V N 0.254 120.198 119.914 0.049 0.000 2.379 201 V HA -0.139 3.982 4.120 0.002 0.000 0.245 201 V C 2.652 178.717 176.094 -0.048 0.000 1.044 201 V CA 1.789 64.133 62.300 0.072 0.000 1.036 201 V CB -1.018 30.869 31.823 0.107 0.000 0.664 201 V HN 0.643 nan 8.190 nan 0.000 0.453 202 G N -0.334 108.393 108.800 -0.122 0.000 2.402 202 G HA2 -0.258 3.703 3.960 0.002 0.000 0.216 202 G HA3 -0.258 3.703 3.960 0.002 0.000 0.216 202 G C 1.730 176.488 174.900 -0.237 0.000 1.162 202 G CA 0.832 45.847 45.100 -0.143 0.000 0.777 202 G HN 0.396 nan 8.290 nan 0.000 0.539 203 R N -0.503 119.717 120.500 -0.468 0.000 2.083 203 R HA -0.025 4.316 4.340 0.002 0.000 0.237 203 R C 2.496 178.625 176.300 -0.285 0.000 1.137 203 R CA 1.509 57.330 56.100 -0.464 0.000 0.951 203 R CB -0.346 29.498 30.300 -0.760 0.000 0.851 203 R HN 0.339 nan 8.270 nan 0.000 0.434 204 M N 0.741 120.204 119.600 -0.228 0.000 2.080 204 M HA -0.209 4.272 4.480 0.002 0.000 0.260 204 M C 2.044 178.230 176.300 -0.190 0.000 1.068 204 M CA 1.706 56.904 55.300 -0.170 0.000 1.109 204 M CB -0.272 32.280 32.600 -0.080 0.000 1.342 204 M HN 0.292 nan 8.290 nan 0.000 0.405 205 L N 0.049 121.198 121.223 -0.123 0.000 2.141 205 L HA -0.248 4.093 4.340 0.002 0.000 0.209 205 L C 2.113 178.914 176.870 -0.115 0.000 1.094 205 L CA 0.927 55.717 54.840 -0.084 0.000 0.763 205 L CB -0.829 41.216 42.059 -0.023 0.000 0.908 205 L HN 0.362 nan 8.230 nan 0.000 0.437 206 N N 0.085 118.710 118.700 -0.125 0.000 2.216 206 N HA -0.156 4.585 4.740 0.002 0.000 0.183 206 N C 1.697 177.125 175.510 -0.137 0.000 1.017 206 N CA 1.131 54.120 53.050 -0.103 0.000 0.861 206 N CB -0.018 38.416 38.487 -0.088 0.000 0.986 206 N HN 0.408 nan 8.380 nan 0.000 0.428 207 E N 0.266 120.334 120.200 -0.220 0.000 2.208 207 E HA -0.089 4.262 4.350 0.002 0.000 0.193 207 E C 1.743 178.023 176.600 -0.533 0.000 0.988 207 E CA 0.120 56.304 56.400 -0.361 0.000 0.828 207 E CB 0.007 29.412 29.700 -0.492 0.000 0.763 207 E HN 0.104 nan 8.360 nan 0.000 0.478 208 L N 1.346 122.314 121.223 -0.425 0.000 2.012 208 L HA -0.251 4.090 4.340 0.002 0.000 0.210 208 L C 2.369 179.091 176.870 -0.247 0.000 1.073 208 L CA 1.923 56.526 54.840 -0.395 0.000 0.748 208 L CB -0.509 41.365 42.059 -0.308 0.000 0.891 208 L HN 0.014 nan 8.230 nan 0.000 0.431 209 Q N -0.474 119.237 119.800 -0.149 0.000 2.050 209 Q HA -0.228 4.113 4.340 0.002 0.000 0.202 209 Q C 2.255 178.237 176.000 -0.030 0.000 0.980 209 Q CA 2.056 57.817 55.803 -0.071 0.000 0.840 209 Q CB -0.273 28.441 28.738 -0.039 0.000 0.898 209 Q HN 0.681 nan 8.270 nan 0.000 0.424 210 Q N -1.372 118.422 119.800 -0.011 0.000 2.050 210 Q HA -0.170 4.171 4.340 0.002 0.000 0.202 210 Q C 1.832 177.940 176.000 0.180 0.000 0.980 210 Q CA 1.568 57.423 55.803 0.087 0.000 0.840 210 Q CB -0.237 28.575 28.738 0.122 0.000 0.898 210 Q HN 0.442 nan 8.270 nan 0.000 0.424 211 Y N -0.318 119.907 120.300 -0.126 0.000 2.274 211 Y HA -0.213 4.339 4.550 0.002 0.000 0.290 211 Y C 2.367 178.170 175.900 -0.162 0.000 1.145 211 Y CA -0.123 57.882 58.100 -0.159 0.000 1.203 211 Y CB -0.845 37.451 38.460 -0.273 0.000 0.984 211 Y HN 0.241 nan 8.280 nan 0.000 0.533 212 C N -0.258 119.003 119.300 -0.064 0.000 2.432 212 C HA -0.111 4.350 4.460 0.002 0.000 0.282 212 C C 2.139 177.219 174.990 0.150 0.000 1.388 212 C CA 0.804 59.764 59.018 -0.096 0.000 1.777 212 C CB -0.725 26.862 27.740 -0.254 0.000 1.882 212 C HN 0.470 nan 8.230 nan 0.000 0.520 213 D N 0.124 120.594 120.400 0.116 0.000 2.277 213 D HA -0.042 4.599 4.640 0.002 0.000 0.209 213 D C 2.072 178.455 176.300 0.138 0.000 0.970 213 D CA 0.814 54.889 54.000 0.125 0.000 0.874 213 D CB -0.284 40.565 40.800 0.080 0.000 0.982 213 D HN 0.735 nan 8.370 nan 0.000 0.504 214 E N -0.847 119.435 120.200 0.137 0.000 2.526 214 E HA -0.028 4.323 4.350 0.002 0.000 0.208 214 E C 0.593 177.296 176.600 0.170 0.000 0.997 214 E CA -0.612 55.857 56.400 0.115 0.000 0.961 214 E CB -0.040 29.697 29.700 0.061 0.000 1.030 214 E HN -0.019 nan 8.360 nan 0.000 0.483 215 W N 0.000 121.296 121.300 -0.007 0.000 2.388 215 W HA 0.000 4.661 4.660 0.002 0.000 0.303 215 W CA 0.000 57.331 57.345 -0.024 0.000 1.226 215 W CB 0.000 29.479 29.460 0.031 0.000 1.126 215 W HN 0.000 nan 8.180 nan 0.000 0.535