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 1ydm_1_B DATA FIRST_RESID 4 DATA SEQUENCE QLRKKTLEAL SALSNEDILQ KTERXYKYLF SLPEWQNAGT IAVTISRGLE DATA SEQUENCE IPTRPVIEQA WEEGKQVCIP KCHPDTKKXQ FRTYQTDDQL ETVYAGLLEP DATA SEQUENCE VIXKTKEVNP SQIDLXIVPG VCFDVNGFRV GFGGGYYDRY LSEYEGKTVS DATA SEQUENCE LLLECQLFAH VPRLPHDIPV HKLITEDRII SCF 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.966 176.000 -0.056 0.000 1.003 4 Q CA 0.000 55.776 55.803 -0.046 0.000 1.022 4 Q CB 0.000 28.703 28.738 -0.058 0.000 1.108 5 L N 3.168 124.334 121.223 -0.095 0.000 2.645 5 L HA 0.135 4.486 4.340 0.017 0.000 0.235 5 L C 1.786 178.607 176.870 -0.082 0.000 1.150 5 L CA 0.534 55.301 54.840 -0.123 0.000 0.911 5 L CB -0.255 41.661 42.059 -0.238 0.000 1.077 5 L HN 0.321 nan 8.230 nan 0.000 0.438 6 R N -0.680 119.801 120.500 -0.033 0.000 2.341 6 R HA -0.180 4.170 4.340 0.017 0.000 0.213 6 R C 1.877 178.203 176.300 0.043 0.000 1.082 6 R CA 0.805 56.922 56.100 0.028 0.000 1.017 6 R CB -0.279 30.022 30.300 0.002 0.000 0.860 6 R HN 0.029 nan 8.270 nan 0.000 0.473 7 K N 1.576 121.988 120.400 0.019 0.000 2.057 7 K HA -0.101 4.229 4.320 0.017 0.000 0.207 7 K C 1.486 178.114 176.600 0.047 0.000 1.049 7 K CA 1.577 57.880 56.287 0.026 0.000 0.931 7 K CB 0.030 32.535 32.500 0.009 0.000 0.714 7 K HN 0.040 nan 8.250 nan 0.000 0.440 8 K N -0.291 120.141 120.400 0.053 0.000 2.009 8 K HA -0.068 4.262 4.320 0.017 0.000 0.210 8 K C 2.055 178.743 176.600 0.146 0.000 1.049 8 K CA 2.136 58.480 56.287 0.095 0.000 0.929 8 K CB -0.849 31.713 32.500 0.104 0.000 0.714 8 K HN 0.213 nan 8.250 nan 0.000 0.440 9 T N 2.020 116.696 114.554 0.203 0.000 2.737 9 T HA -0.149 4.211 4.350 0.017 0.000 0.269 9 T C 1.492 176.252 174.700 0.100 0.000 1.040 9 T CA 1.165 63.370 62.100 0.175 0.000 1.142 9 T CB -0.208 68.768 68.868 0.181 0.000 0.861 9 T HN 0.089 nan 8.240 nan 0.000 0.456 10 L N 1.280 122.554 121.223 0.084 0.000 2.017 10 L HA -0.080 4.270 4.340 0.017 0.000 0.208 10 L C 2.218 179.121 176.870 0.055 0.000 1.073 10 L CA 2.030 56.909 54.840 0.065 0.000 0.745 10 L CB -0.899 41.193 42.059 0.056 0.000 0.894 10 L HN 0.338 nan 8.230 nan 0.000 0.432 11 E N -0.185 120.048 120.200 0.055 0.000 2.047 11 E HA -0.163 4.197 4.350 0.017 0.000 0.191 11 E C 2.192 178.818 176.600 0.044 0.000 0.987 11 E CA 1.326 57.753 56.400 0.045 0.000 0.799 11 E CB -0.122 29.604 29.700 0.043 0.000 0.752 11 E HN 0.631 nan 8.360 nan 0.000 0.449 12 A N 0.584 123.437 122.820 0.056 0.000 1.969 12 A HA -0.137 4.193 4.320 0.017 0.000 0.218 12 A C 2.045 179.647 177.584 0.029 0.000 1.169 12 A CA 0.869 52.932 52.037 0.044 0.000 0.635 12 A CB -0.299 18.735 19.000 0.057 0.000 0.810 12 A HN 0.140 nan 8.150 nan 0.000 0.445 13 L N 0.547 121.792 121.223 0.035 0.000 2.023 13 L HA -0.078 4.272 4.340 0.017 0.000 0.205 13 L C 2.854 179.739 176.870 0.025 0.000 1.073 13 L CA 2.530 57.386 54.840 0.027 0.000 0.745 13 L CB -0.697 41.386 42.059 0.041 0.000 0.900 13 L HN 0.514 nan 8.230 nan 0.000 0.435 14 S N -1.186 114.533 115.700 0.031 0.000 2.507 14 S HA -0.026 4.455 4.470 0.017 0.000 0.235 14 S C 1.829 176.441 174.600 0.021 0.000 0.988 14 S CA 0.667 58.883 58.200 0.027 0.000 0.944 14 S CB -0.481 62.737 63.200 0.031 0.000 0.762 14 S HN 0.352 nan 8.310 nan 0.000 0.526 15 A N 0.925 123.757 122.820 0.019 0.000 2.081 15 A HA 0.459 4.789 4.320 0.017 0.000 0.214 15 A C 0.936 178.525 177.584 0.008 0.000 1.158 15 A CA -0.224 51.821 52.037 0.014 0.000 0.724 15 A CB -0.306 18.704 19.000 0.017 0.000 0.826 15 A HN 0.523 nan 8.150 nan 0.000 0.463 16 L N 1.933 123.159 121.223 0.005 0.000 2.525 16 L HA 0.025 4.375 4.340 0.017 0.000 0.278 16 L C 0.198 177.065 176.870 -0.004 0.000 1.218 16 L CA -0.440 54.397 54.840 -0.004 0.000 0.878 16 L CB 0.648 42.700 42.059 -0.011 0.000 1.127 16 L HN 0.213 nan 8.230 nan 0.000 0.492 17 S N 3.077 118.772 115.700 -0.008 0.000 2.575 17 S HA -0.099 4.381 4.470 0.017 0.000 0.295 17 S C 1.229 175.824 174.600 -0.008 0.000 1.267 17 S CA -0.349 57.846 58.200 -0.008 0.000 1.074 17 S CB 0.362 63.555 63.200 -0.012 0.000 0.829 17 S HN 0.657 nan 8.310 nan 0.000 0.497 18 N N 2.441 121.139 118.700 -0.003 0.000 2.104 18 N HA -0.177 4.573 4.740 0.017 0.000 0.190 18 N C 1.676 177.182 175.510 -0.005 0.000 1.024 18 N CA 1.489 54.538 53.050 -0.000 0.000 0.853 18 N CB -0.136 38.354 38.487 0.005 0.000 1.008 18 N HN 0.750 nan 8.380 nan 0.000 0.424 19 E N 0.665 120.860 120.200 -0.008 0.000 2.268 19 E HA -0.102 4.258 4.350 0.017 0.000 0.195 19 E C 1.271 177.858 176.600 -0.022 0.000 0.995 19 E CA 1.030 57.423 56.400 -0.011 0.000 0.836 19 E CB -0.283 29.411 29.700 -0.010 0.000 0.763 19 E HN 0.305 nan 8.360 nan 0.000 0.491 20 D N -0.573 119.812 120.400 -0.025 0.000 2.103 20 D HA -0.057 4.593 4.640 0.017 0.000 0.199 20 D C 1.759 178.027 176.300 -0.053 0.000 0.978 20 D CA 1.429 55.406 54.000 -0.038 0.000 0.829 20 D CB -0.013 40.767 40.800 -0.035 0.000 0.981 20 D HN 0.243 nan 8.370 nan 0.000 0.464 21 I N 0.254 120.797 120.570 -0.045 0.000 2.248 21 I HA -0.260 3.920 4.170 0.017 0.000 0.248 21 I C 2.259 178.331 176.117 -0.075 0.000 1.107 21 I CA 0.494 61.759 61.300 -0.059 0.000 1.373 21 I CB -0.274 37.706 38.000 -0.033 0.000 1.055 21 I HN 0.150 nan 8.210 nan 0.000 0.418 22 L N 0.583 121.777 121.223 -0.048 0.000 1.989 22 L HA -0.270 4.080 4.340 0.017 0.000 0.211 22 L C 2.539 179.365 176.870 -0.074 0.000 1.071 22 L CA 1.942 56.758 54.840 -0.040 0.000 0.749 22 L CB -0.534 41.517 42.059 -0.014 0.000 0.890 22 L HN 0.134 nan 8.230 nan 0.000 0.431 23 Q N -0.339 119.415 119.800 -0.076 0.000 2.084 23 Q HA -0.197 4.153 4.340 0.017 0.000 0.202 23 Q C 2.207 178.115 176.000 -0.154 0.000 0.978 23 Q CA 1.841 57.587 55.803 -0.095 0.000 0.844 23 Q CB -0.085 28.607 28.738 -0.076 0.000 0.898 23 Q HN 0.478 nan 8.270 nan 0.000 0.426 24 K N -0.754 119.547 120.400 -0.166 0.000 2.025 24 K HA -0.083 4.247 4.320 0.017 0.000 0.207 24 K C 2.151 178.552 176.600 -0.331 0.000 1.049 24 K CA 1.680 57.837 56.287 -0.217 0.000 0.933 24 K CB -0.330 32.068 32.500 -0.171 0.000 0.714 24 K HN 0.422 nan 8.250 nan 0.000 0.438 25 T N 0.143 114.479 114.554 -0.363 0.000 2.803 25 T HA -0.170 4.190 4.350 0.017 0.000 0.269 25 T C 1.839 175.963 174.700 -0.961 0.000 1.052 25 T CA 1.027 62.732 62.100 -0.660 0.000 1.136 25 T CB -0.092 68.466 68.868 -0.517 0.000 0.864 25 T HN 0.084 nan 8.240 nan 0.000 0.467 26 E N 2.259 122.176 120.200 -0.472 0.000 2.012 26 E HA -0.095 4.265 4.350 0.017 0.000 0.197 26 E C 1.363 177.749 176.600 -0.357 0.000 1.007 26 E CA 0.862 57.111 56.400 -0.253 0.000 0.816 26 E CB -0.234 29.399 29.700 -0.111 0.000 0.762 26 E HN 0.564 nan 8.360 nan 0.000 0.451 30 K N 0.851 121.009 120.400 -0.402 0.000 2.057 30 K HA -0.063 4.267 4.320 0.017 0.000 0.207 30 K C 1.757 178.277 176.600 -0.133 0.000 1.049 30 K CA 1.847 58.004 56.287 -0.217 0.000 0.931 30 K CB -0.844 31.572 32.500 -0.140 0.000 0.714 30 K HN 0.494 nan 8.250 nan 0.000 0.440 31 Y N 0.549 120.686 120.300 -0.271 0.000 2.165 31 Y HA -0.254 4.300 4.550 0.007 0.000 0.286 31 Y C 2.407 178.149 175.900 -0.264 0.000 1.155 31 Y CA 0.293 58.261 58.100 -0.219 0.000 1.164 31 Y CB -0.123 38.214 38.460 -0.205 0.000 0.978 31 Y HN -0.014 nan 8.280 nan 0.000 0.513 32 L N -0.454 120.604 121.223 -0.275 0.000 2.005 32 L HA -0.201 4.149 4.340 0.017 0.000 0.207 32 L C 1.875 178.452 176.870 -0.488 0.000 1.072 32 L CA 1.721 56.310 54.840 -0.419 0.000 0.744 32 L CB -1.022 40.640 42.059 -0.662 0.000 0.895 32 L HN 0.014 nan 8.230 nan 0.000 0.433 33 F N 0.070 119.665 119.950 -0.592 0.000 2.269 33 F HA -0.071 4.458 4.527 0.003 0.000 0.301 33 F C 2.577 178.291 175.800 -0.144 0.000 1.082 33 F CA 0.849 58.440 58.000 -0.682 0.000 1.360 33 F CB -1.845 36.910 39.000 -0.410 0.000 1.041 33 F HN 0.383 nan 8.300 nan 0.000 0.512 34 S N -0.664 115.091 115.700 0.091 0.000 2.679 34 S HA 0.243 4.723 4.470 0.017 0.000 0.233 34 S C 0.169 174.838 174.600 0.115 0.000 0.951 34 S CA -0.259 58.014 58.200 0.122 0.000 0.973 34 S CB -0.651 62.601 63.200 0.087 0.000 0.778 34 S HN 0.024 nan 8.310 nan 0.000 0.477 35 L N 2.188 123.503 121.223 0.153 0.000 2.275 35 L HA 0.501 4.851 4.340 0.017 0.000 0.288 35 L C -1.776 175.222 176.870 0.213 0.000 1.046 35 L CA -2.287 52.644 54.840 0.153 0.000 0.805 35 L CB 1.465 43.607 42.059 0.138 0.000 1.193 35 L HN -0.045 nan 8.230 nan 0.000 0.426 36 P HA -0.177 nan 4.420 nan 0.000 0.216 36 P C 0.656 178.026 177.300 0.117 0.000 1.150 36 P CA 1.182 64.346 63.100 0.108 0.000 0.843 36 P CB 0.390 32.125 31.700 0.059 0.000 0.787 37 E N -2.016 118.260 120.200 0.127 0.000 2.409 37 E HA -0.147 4.213 4.350 0.017 0.000 0.198 37 E C 1.599 178.307 176.600 0.180 0.000 1.024 37 E CA 0.647 57.121 56.400 0.124 0.000 0.861 37 E CB -0.691 29.081 29.700 0.119 0.000 0.788 37 E HN 0.490 nan 8.360 nan 0.000 0.521 38 W N 0.895 122.233 121.300 0.063 0.000 2.726 38 W HA 0.010 4.684 4.660 0.022 0.000 0.285 38 W C 1.301 177.863 176.519 0.072 0.000 1.110 38 W CA 0.627 58.023 57.345 0.086 0.000 1.579 38 W CB -0.234 29.308 29.460 0.136 0.000 1.118 38 W HN -0.013 nan 8.180 nan 0.000 0.556 39 Q N 0.576 120.523 119.800 0.245 0.000 2.297 39 Q HA -0.219 4.131 4.340 0.017 0.000 0.208 39 Q C 1.248 177.227 176.000 -0.034 0.000 0.981 39 Q CA 1.529 57.394 55.803 0.103 0.000 0.876 39 Q CB -0.289 28.571 28.738 0.203 0.000 0.921 39 Q HN 0.224 nan 8.270 nan 0.000 0.446 40 N N -0.521 118.167 118.700 -0.020 0.000 2.280 40 N HA 0.137 4.888 4.740 0.017 0.000 0.192 40 N C -0.880 174.588 175.510 -0.070 0.000 1.109 40 N CA -0.005 53.025 53.050 -0.032 0.000 0.855 40 N CB 0.646 39.135 38.487 0.004 0.000 0.974 40 N HN 0.131 nan 8.380 nan 0.000 0.482 41 A N -0.759 121.977 122.820 -0.140 0.000 2.301 41 A HA 0.605 4.935 4.320 0.017 0.000 0.298 41 A C 1.377 178.851 177.584 -0.184 0.000 1.185 41 A CA -0.286 51.662 52.037 -0.148 0.000 0.830 41 A CB 0.594 19.490 19.000 -0.174 0.000 1.112 41 A HN 0.280 nan 8.150 nan 0.000 0.508 42 G N 1.173 109.908 108.800 -0.108 0.000 2.447 42 G HA2 0.227 4.197 3.960 0.017 0.000 0.211 42 G HA3 0.227 4.197 3.960 0.017 0.000 0.211 42 G C 0.585 175.435 174.900 -0.083 0.000 1.184 42 G CA 0.902 45.948 45.100 -0.089 0.000 0.813 42 G HN 0.658 nan 8.290 nan 0.000 0.540 43 T N 0.927 115.448 114.554 -0.055 0.000 2.794 43 T HA 0.634 4.994 4.350 0.017 0.000 0.280 43 T C -0.708 173.958 174.700 -0.057 0.000 0.987 43 T CA -0.105 61.976 62.100 -0.032 0.000 0.993 43 T CB 1.913 70.786 68.868 0.008 0.000 0.939 43 T HN 0.013 nan 8.240 nan 0.000 0.449 44 I N 2.273 122.805 120.570 -0.063 0.000 2.509 44 I HA 0.604 4.784 4.170 0.017 0.000 0.293 44 I C 0.024 176.119 176.117 -0.037 0.000 1.020 44 I CA -1.193 60.065 61.300 -0.070 0.000 1.088 44 I CB 1.800 39.728 38.000 -0.121 0.000 1.267 44 I HN 0.635 nan 8.210 nan 0.000 0.430 45 A N 6.093 128.854 122.820 -0.099 0.000 2.274 45 A HA 0.780 5.110 4.320 0.017 0.000 0.309 45 A C -0.700 176.892 177.584 0.014 0.000 1.226 45 A CA -0.369 51.566 52.037 -0.169 0.000 0.853 45 A CB 1.318 19.859 19.000 -0.765 0.000 1.146 45 A HN 0.546 nan 8.150 nan 0.000 0.518 46 V N 1.902 121.918 119.914 0.170 0.000 3.226 46 V HA 0.866 4.996 4.120 0.017 0.000 0.304 46 V C -0.394 175.832 176.094 0.221 0.000 1.336 46 V CA 0.219 62.632 62.300 0.189 0.000 1.066 46 V CB 2.618 34.529 31.823 0.146 0.000 1.087 46 V HN 1.427 nan 8.190 nan 0.000 0.451 47 T N 0.593 115.245 114.554 0.164 0.000 2.907 47 T HA 0.723 5.083 4.350 0.017 0.000 0.292 47 T C -0.818 173.903 174.700 0.035 0.000 1.043 47 T CA -0.572 61.575 62.100 0.080 0.000 1.003 47 T CB 1.485 70.396 68.868 0.071 0.000 1.084 47 T HN 0.549 nan 8.240 nan 0.000 0.483 48 I N 3.483 123.994 120.570 -0.098 0.000 2.421 48 I HA 0.260 4.440 4.170 0.017 0.000 0.291 48 I C 1.270 177.262 176.117 -0.207 0.000 1.089 48 I CA 0.098 61.245 61.300 -0.255 0.000 1.354 48 I CB 0.234 37.958 38.000 -0.460 0.000 1.413 48 I HN 0.857 nan 8.210 nan 0.000 0.513 49 S N 7.524 123.208 115.700 -0.025 0.000 2.614 49 S HA 0.758 5.238 4.470 0.017 0.000 0.265 49 S C 0.028 174.616 174.600 -0.020 0.000 1.303 49 S CA -0.672 57.548 58.200 0.035 0.000 1.000 49 S CB 1.139 64.447 63.200 0.180 0.000 0.935 49 S HN 0.756 nan 8.310 nan 0.000 0.551 50 R N -0.465 120.034 120.500 -0.003 0.000 2.716 50 R HA 0.638 4.988 4.340 0.017 0.000 0.271 50 R C 0.658 176.976 176.300 0.030 0.000 1.028 50 R CA -0.532 55.566 56.100 -0.003 0.000 0.883 50 R CB 0.167 30.428 30.300 -0.064 0.000 1.250 50 R HN 1.420 nan 8.270 nan 0.000 0.465 51 G N 0.989 109.810 108.800 0.035 0.000 2.665 51 G HA2 -0.360 3.610 3.960 0.017 0.000 0.326 51 G HA3 -0.360 3.610 3.960 0.017 0.000 0.326 51 G C 0.192 175.129 174.900 0.061 0.000 1.231 51 G CA 0.671 45.798 45.100 0.045 0.000 0.992 51 G HN 0.436 nan 8.290 nan 0.000 0.549 52 L N 2.726 123.993 121.223 0.073 0.000 2.592 52 L HA 0.387 4.738 4.340 0.017 0.000 0.227 52 L C 1.566 178.496 176.870 0.100 0.000 1.127 52 L CA 0.486 55.373 54.840 0.078 0.000 0.884 52 L CB -0.495 41.609 42.059 0.075 0.000 1.065 52 L HN 0.602 nan 8.230 nan 0.000 0.457 53 E N -0.543 119.730 120.200 0.122 0.000 2.435 53 E HA 0.048 4.408 4.350 0.017 0.000 0.254 53 E C 0.004 176.677 176.600 0.121 0.000 1.289 53 E CA -0.373 56.122 56.400 0.157 0.000 0.983 53 E CB 0.715 30.506 29.700 0.152 0.000 1.010 53 E HN -0.086 nan 8.360 nan 0.000 0.509 54 I N 3.466 124.113 120.570 0.128 0.000 2.396 54 I HA 0.072 4.252 4.170 0.017 0.000 0.289 54 I C -1.910 174.286 176.117 0.132 0.000 1.056 54 I CA -2.210 59.145 61.300 0.091 0.000 1.365 54 I CB 0.157 38.194 38.000 0.062 0.000 1.407 54 I HN 0.229 nan 8.210 nan 0.000 0.509 55 P HA 0.022 nan 4.420 nan 0.000 0.261 55 P C 0.652 178.082 177.300 0.216 0.000 1.203 55 P CA 0.113 63.323 63.100 0.184 0.000 0.767 55 P CB 0.240 32.034 31.700 0.157 0.000 0.785 56 T N 1.109 115.792 114.554 0.215 0.000 3.057 56 T HA -0.002 4.358 4.350 0.017 0.000 0.254 56 T C 1.763 176.448 174.700 -0.025 0.000 1.094 56 T CA 0.001 62.200 62.100 0.165 0.000 1.088 56 T CB -0.206 68.811 68.868 0.249 0.000 0.934 56 T HN 0.232 nan 8.240 nan 0.000 0.497 57 R N 2.606 122.907 120.500 -0.333 0.000 2.136 57 R HA -0.100 4.250 4.340 0.017 0.000 0.242 57 R C -0.879 175.187 176.300 -0.389 0.000 1.131 57 R CA 2.155 57.822 56.100 -0.721 0.000 0.937 57 R CB -1.536 28.155 30.300 -1.016 0.000 0.863 57 R HN 0.308 nan 8.270 nan 0.000 0.435 58 P HA -0.158 nan 4.420 nan 0.000 0.217 58 P C 1.065 178.174 177.300 -0.318 0.000 1.148 58 P CA 1.340 64.180 63.100 -0.434 0.000 0.828 58 P CB 0.038 31.229 31.700 -0.849 0.000 0.783 59 V N -1.016 118.758 119.914 -0.234 0.000 2.407 59 V HA -0.171 3.959 4.120 0.017 0.000 0.245 59 V C 2.282 178.383 176.094 0.011 0.000 1.041 59 V CA 1.424 63.741 62.300 0.027 0.000 1.040 59 V CB -0.872 31.018 31.823 0.112 0.000 0.671 59 V HN 0.072 nan 8.190 nan 0.000 0.455 60 I N -0.127 120.346 120.570 -0.163 0.000 2.233 60 I HA -0.203 3.977 4.170 0.017 0.000 0.243 60 I C 2.580 178.362 176.117 -0.558 0.000 1.093 60 I CA 1.483 62.519 61.300 -0.440 0.000 1.380 60 I CB -0.253 37.446 38.000 -0.502 0.000 1.067 60 I HN 0.328 nan 8.210 nan 0.000 0.413 61 E N 0.280 120.281 120.200 -0.331 0.000 2.118 61 E HA -0.323 4.037 4.350 0.017 0.000 0.195 61 E C 2.067 178.615 176.600 -0.087 0.000 0.992 61 E CA 1.378 57.695 56.400 -0.138 0.000 0.804 61 E CB 0.072 29.701 29.700 -0.118 0.000 0.741 61 E HN 0.279 nan 8.360 nan 0.000 0.458 62 Q N -0.051 119.656 119.800 -0.155 0.000 2.137 62 Q HA 0.004 4.354 4.340 0.017 0.000 0.198 62 Q C 1.787 177.761 176.000 -0.044 0.000 0.960 62 Q CA 1.477 57.153 55.803 -0.212 0.000 0.847 62 Q CB -0.227 28.122 28.738 -0.648 0.000 0.915 62 Q HN 0.248 nan 8.270 nan 0.000 0.448 63 A N -0.312 122.517 122.820 0.016 0.000 1.902 63 A HA -0.165 4.165 4.320 0.017 0.000 0.217 63 A C 1.751 179.352 177.584 0.028 0.000 1.181 63 A CA 1.487 53.500 52.037 -0.041 0.000 0.623 63 A CB -1.128 17.779 19.000 -0.155 0.000 0.818 63 A HN 0.595 nan 8.150 nan 0.000 0.443 64 W N -0.274 120.992 121.300 -0.057 0.000 2.381 64 W HA -0.023 4.647 4.660 0.016 0.000 0.301 64 W C 2.112 178.584 176.519 -0.077 0.000 1.205 64 W CA 1.252 58.550 57.345 -0.079 0.000 1.285 64 W CB -1.097 28.310 29.460 -0.089 0.000 1.133 64 W HN 0.450 nan 8.180 nan 0.000 0.521 65 E N 0.577 120.867 120.200 0.150 0.000 2.267 65 E HA -0.190 4.170 4.350 0.017 0.000 0.197 65 E C 1.044 177.656 176.600 0.019 0.000 0.998 65 E CA 1.232 57.664 56.400 0.052 0.000 0.830 65 E CB -0.225 29.475 29.700 0.000 0.000 0.751 65 E HN 0.295 nan 8.360 nan 0.000 0.491 66 E N -1.209 119.000 120.200 0.016 0.000 2.437 66 E HA 0.219 4.579 4.350 0.017 0.000 0.195 66 E C 0.395 176.989 176.600 -0.011 0.000 1.029 66 E CA 0.217 56.613 56.400 -0.007 0.000 0.948 66 E CB 0.379 30.066 29.700 -0.020 0.000 1.082 66 E HN 0.280 nan 8.360 nan 0.000 0.456 67 G N 2.633 111.444 108.800 0.019 0.000 2.305 67 G HA2 -0.335 3.635 3.960 0.017 0.000 0.287 67 G HA3 -0.335 3.635 3.960 0.017 0.000 0.287 67 G C -0.087 174.818 174.900 0.007 0.000 1.036 67 G CA 0.611 45.719 45.100 0.013 0.000 0.887 67 G HN 0.166 nan 8.290 nan 0.000 0.505 68 K N -0.265 120.148 120.400 0.023 0.000 2.118 68 K HA 0.440 4.770 4.320 0.017 0.000 0.254 68 K C 0.444 177.094 176.600 0.083 0.000 0.961 68 K CA -0.871 55.403 56.287 -0.021 0.000 0.876 68 K CB 0.974 33.376 32.500 -0.163 0.000 1.077 68 K HN 0.101 nan 8.250 nan 0.000 0.440 69 Q N 1.335 121.163 119.800 0.047 0.000 2.340 69 Q HA 0.259 4.609 4.340 0.017 0.000 0.249 69 Q C -0.602 175.466 176.000 0.114 0.000 0.957 69 Q CA -0.114 55.752 55.803 0.105 0.000 0.882 69 Q CB 1.547 30.322 28.738 0.061 0.000 1.235 69 Q HN 0.289 nan 8.270 nan 0.000 0.439 70 V N 2.017 122.062 119.914 0.218 0.000 2.638 70 V HA 0.465 4.595 4.120 0.017 0.000 0.306 70 V C -0.256 175.988 176.094 0.251 0.000 1.052 70 V CA -0.960 61.443 62.300 0.171 0.000 0.885 70 V CB 1.830 33.697 31.823 0.073 0.000 0.999 70 V HN 0.996 nan 8.190 nan 0.000 0.424 71 C N 4.863 124.287 119.300 0.206 0.000 2.563 71 C HA 0.929 5.399 4.460 0.017 0.000 0.314 71 C C -0.398 174.768 174.990 0.292 0.000 1.199 71 C CA -0.881 58.289 59.018 0.253 0.000 1.564 71 C CB 0.597 28.468 27.740 0.218 0.000 2.173 71 C HN 0.979 nan 8.230 nan 0.000 0.485 72 I N -0.059 120.639 120.570 0.213 0.000 2.846 72 I HA 0.826 5.006 4.170 0.017 0.000 0.307 72 I C -2.591 173.437 176.117 -0.148 0.000 1.053 72 I CA -2.505 58.847 61.300 0.087 0.000 1.050 72 I CB 2.174 40.123 38.000 -0.086 0.000 1.239 72 I HN 0.459 nan 8.210 nan 0.000 0.439 73 P HA 0.214 nan 4.420 nan 0.000 0.274 73 P C -0.932 176.046 177.300 -0.537 0.000 1.246 73 P CA -0.311 62.285 63.100 -0.840 0.000 0.795 73 P CB 1.096 32.147 31.700 -1.081 0.000 1.006 74 K N 0.542 120.610 120.400 -0.552 0.000 3.413 74 K HA 0.202 4.532 4.320 0.017 0.000 0.180 74 K C -0.823 175.447 176.600 -0.549 0.000 1.038 74 K CA -0.283 55.729 56.287 -0.458 0.000 0.864 74 K CB -1.131 31.162 32.500 -0.344 0.000 0.739 74 K HN 0.533 nan 8.250 nan 0.000 0.477 75 C N 0.782 119.718 119.300 -0.607 0.000 2.597 75 C HA 0.268 4.738 4.460 0.017 0.000 0.412 75 C C 0.615 175.329 174.990 -0.460 0.000 1.348 75 C CA -0.698 57.971 59.018 -0.582 0.000 1.769 75 C CB -0.979 26.112 27.740 -1.082 0.000 2.641 75 C HN 0.519 nan 8.230 nan 0.000 0.612 76 H N 2.953 121.964 119.070 -0.098 0.000 2.505 76 H HA 0.555 5.121 4.556 0.017 0.000 0.351 76 H C -1.830 173.566 175.328 0.113 0.000 1.151 76 H CA -1.135 54.911 56.048 -0.002 0.000 1.339 76 H CB 0.276 30.051 29.762 0.021 0.000 1.483 76 H HN 0.609 nan 8.280 nan 0.000 0.558 77 P HA -0.001 nan 4.420 nan 0.000 0.278 77 P C -0.217 177.158 177.300 0.126 0.000 1.258 77 P CA -0.231 62.961 63.100 0.154 0.000 0.811 77 P CB 1.094 32.841 31.700 0.080 0.000 1.063 78 D N -3.170 117.282 120.400 0.085 0.000 2.921 78 D HA -0.149 4.501 4.640 0.017 0.000 0.202 78 D C 0.377 176.693 176.300 0.026 0.000 1.082 78 D CA 1.857 55.882 54.000 0.042 0.000 1.014 78 D CB -1.269 39.552 40.800 0.034 0.000 1.120 78 D HN 0.561 nan 8.370 nan 0.000 0.416 79 T N -1.089 113.499 114.554 0.055 0.000 2.896 79 T HA 0.417 4.777 4.350 0.017 0.000 0.297 79 T C -0.240 174.466 174.700 0.011 0.000 1.108 79 T CA -0.632 61.485 62.100 0.027 0.000 1.004 79 T CB 1.832 70.724 68.868 0.041 0.000 1.159 79 T HN -0.122 nan 8.240 nan 0.000 0.499 80 K N 1.934 122.294 120.400 -0.065 0.000 2.708 80 K HA 0.206 4.536 4.320 0.017 0.000 0.219 80 K C 0.220 176.896 176.600 0.126 0.000 1.068 80 K CA -0.362 55.821 56.287 -0.174 0.000 1.212 80 K CB 0.249 32.635 32.500 -0.191 0.000 0.978 80 K HN 0.193 nan 8.250 nan 0.000 0.475 84 F N 1.520 121.411 119.950 -0.098 0.000 2.484 84 F HA 0.389 4.927 4.527 0.017 0.000 0.360 84 F C 0.710 176.492 175.800 -0.030 0.000 1.101 84 F CA 0.347 58.280 58.000 -0.112 0.000 1.251 84 F CB 0.712 39.636 39.000 -0.127 0.000 1.132 84 F HN 0.244 nan 8.300 nan 0.000 0.570 85 R N 0.786 121.343 120.500 0.094 0.000 2.686 85 R HA 0.379 4.729 4.340 0.017 0.000 0.283 85 R C -0.716 175.665 176.300 0.136 0.000 0.978 85 R CA -0.806 55.348 56.100 0.090 0.000 0.897 85 R CB 1.861 32.173 30.300 0.020 0.000 1.192 85 R HN 0.580 nan 8.270 nan 0.000 0.457 86 T N 2.500 117.141 114.554 0.145 0.000 2.946 86 T HA -0.070 4.290 4.350 0.017 0.000 0.312 86 T C -0.885 173.978 174.700 0.271 0.000 1.066 86 T CA 0.741 62.953 62.100 0.187 0.000 1.138 86 T CB 0.130 69.080 68.868 0.137 0.000 1.014 86 T HN 0.309 nan 8.240 nan 0.000 0.544 87 Y N 2.479 122.881 120.300 0.170 0.000 2.327 87 Y HA 0.351 4.911 4.550 0.017 0.000 0.325 87 Y C -0.152 175.931 175.900 0.305 0.000 0.999 87 Y CA -1.424 56.810 58.100 0.222 0.000 1.195 87 Y CB 0.795 39.410 38.460 0.258 0.000 1.132 87 Y HN 0.644 nan 8.280 nan 0.000 0.455 88 Q N 2.465 122.302 119.800 0.063 0.000 2.368 88 Q HA 0.269 4.619 4.340 0.017 0.000 0.237 88 Q C -0.024 175.479 176.000 -0.828 0.000 0.987 88 Q CA -0.352 55.288 55.803 -0.271 0.000 0.896 88 Q CB 0.789 29.420 28.738 -0.178 0.000 1.241 88 Q HN 0.717 nan 8.270 nan 0.000 0.485 89 T N 2.393 116.148 114.554 -1.332 0.000 2.656 89 T HA -0.104 4.256 4.350 0.017 0.000 0.263 89 T C -0.375 173.684 174.700 -1.069 0.000 1.017 89 T CA 0.513 61.407 62.100 -2.010 0.000 1.216 89 T CB -0.198 67.956 68.868 -1.190 0.000 0.989 89 T HN 0.362 nan 8.240 nan 0.000 0.507 90 D N 2.326 122.185 120.400 -0.902 0.000 2.414 90 D HA 0.188 4.838 4.640 0.017 0.000 0.232 90 D C 0.446 176.743 176.300 -0.004 0.000 1.070 90 D CA -0.843 53.046 54.000 -0.185 0.000 0.839 90 D CB 1.172 42.062 40.800 0.150 0.000 1.079 90 D HN 0.270 nan 8.370 nan 0.000 0.521 91 D N 1.857 122.235 120.400 -0.036 0.000 2.378 91 D HA -0.058 4.592 4.640 0.017 0.000 0.227 91 D C 0.621 176.958 176.300 0.062 0.000 1.012 91 D CA 0.682 54.687 54.000 0.009 0.000 0.905 91 D CB 0.503 41.290 40.800 -0.022 0.000 0.895 91 D HN 0.441 nan 8.370 nan 0.000 0.532 92 Q N -0.151 119.709 119.800 0.100 0.000 2.172 92 Q HA 0.109 4.459 4.340 0.017 0.000 0.217 92 Q C 1.689 177.805 176.000 0.192 0.000 0.832 92 Q CA -0.292 55.583 55.803 0.120 0.000 1.010 92 Q CB 0.509 29.308 28.738 0.100 0.000 1.133 92 Q HN 0.232 nan 8.270 nan 0.000 0.489 93 L N 1.591 122.965 121.223 0.251 0.000 2.043 93 L HA -0.215 4.135 4.340 0.017 0.000 0.212 93 L C 2.220 179.292 176.870 0.337 0.000 1.075 93 L CA 2.031 57.091 54.840 0.366 0.000 0.752 93 L CB -0.097 42.182 42.059 0.368 0.000 0.891 93 L HN 0.278 nan 8.230 nan 0.000 0.432 94 E N -1.619 118.703 120.200 0.203 0.000 2.150 94 E HA -0.185 4.175 4.350 0.017 0.000 0.193 94 E C 1.771 178.477 176.600 0.176 0.000 0.985 94 E CA 1.453 57.952 56.400 0.166 0.000 0.814 94 E CB 0.036 29.790 29.700 0.089 0.000 0.752 94 E HN 0.581 nan 8.360 nan 0.000 0.466 95 T N 0.233 114.876 114.554 0.148 0.000 2.857 95 T HA -0.077 4.283 4.350 0.017 0.000 0.266 95 T C 1.898 176.660 174.700 0.104 0.000 1.048 95 T CA 0.909 63.073 62.100 0.107 0.000 1.139 95 T CB -0.001 68.917 68.868 0.083 0.000 0.874 95 T HN 0.014 nan 8.240 nan 0.000 0.455 96 V N 0.258 120.256 119.914 0.141 0.000 2.307 96 V HA -0.146 3.984 4.120 0.017 0.000 0.245 96 V C 2.004 178.086 176.094 -0.020 0.000 1.045 96 V CA 1.508 63.843 62.300 0.058 0.000 1.024 96 V CB -0.685 31.193 31.823 0.092 0.000 0.651 96 V HN 0.515 nan 8.190 nan 0.000 0.449 97 Y N 0.196 120.520 120.300 0.040 0.000 2.421 97 Y HA -0.044 4.518 4.550 0.020 0.000 0.292 97 Y C 2.346 178.257 175.900 0.018 0.000 1.136 97 Y CA 0.991 59.106 58.100 0.025 0.000 1.255 97 Y CB -0.309 38.172 38.460 0.034 0.000 0.991 97 Y HN 0.225 nan 8.280 nan 0.000 0.552 98 A N -0.531 122.368 122.820 0.131 0.000 2.208 98 A HA 0.303 4.633 4.320 0.017 0.000 0.209 98 A C 2.031 179.632 177.584 0.028 0.000 1.161 98 A CA 0.857 52.941 52.037 0.077 0.000 0.782 98 A CB -0.991 18.051 19.000 0.071 0.000 0.816 98 A HN 0.553 nan 8.150 nan 0.000 0.477 99 G N -1.040 107.758 108.800 -0.004 0.000 2.153 99 G HA2 -0.234 3.736 3.960 0.017 0.000 0.252 99 G HA3 -0.234 3.736 3.960 0.017 0.000 0.252 99 G C 0.386 175.276 174.900 -0.018 0.000 0.994 99 G CA 0.507 45.588 45.100 -0.032 0.000 0.698 99 G HN 0.649 nan 8.290 nan 0.000 0.521 100 L N -0.860 120.363 121.223 0.000 0.000 2.965 100 L HA 0.692 5.042 4.340 0.017 0.000 0.254 100 L C 0.106 176.979 176.870 0.006 0.000 1.220 100 L CA -0.388 54.456 54.840 0.005 0.000 1.023 100 L CB 0.696 42.765 42.059 0.017 0.000 1.355 100 L HN 0.258 nan 8.230 nan 0.000 0.545 101 L N -0.340 120.880 121.223 -0.005 0.000 3.657 101 L HA 0.252 4.602 4.340 0.017 0.000 0.264 101 L C -0.737 176.119 176.870 -0.024 0.000 0.988 101 L CA -0.238 54.601 54.840 -0.002 0.000 1.245 101 L CB 1.101 43.176 42.059 0.026 0.000 1.965 101 L HN 0.031 nan 8.230 nan 0.000 0.626 102 E N 5.917 126.091 120.200 -0.044 0.000 2.392 102 E HA 0.249 4.609 4.350 0.017 0.000 0.264 102 E C -2.160 174.397 176.600 -0.071 0.000 1.024 102 E CA -1.429 54.922 56.400 -0.080 0.000 0.903 102 E CB 0.615 30.264 29.700 -0.085 0.000 0.963 102 E HN 0.437 nan 8.360 nan 0.000 0.432 103 P HA -0.057 nan 4.420 nan 0.000 0.266 103 P C -0.394 176.849 177.300 -0.096 0.000 1.215 103 P CA 0.111 63.119 63.100 -0.153 0.000 0.763 103 P CB 0.649 32.054 31.700 -0.492 0.000 0.806 104 V N 6.593 126.535 119.914 0.046 0.000 2.439 104 V HA 0.269 4.399 4.120 0.017 0.000 0.271 104 V C 0.376 176.538 176.094 0.112 0.000 1.040 104 V CA -0.040 62.294 62.300 0.056 0.000 1.002 104 V CB -0.781 31.085 31.823 0.071 0.000 1.000 104 V HN 0.466 nan 8.190 nan 0.000 0.477 108 T N 4.108 118.671 114.554 0.016 0.000 2.750 108 T HA 0.185 4.545 4.350 0.017 0.000 0.286 108 T C -0.415 174.304 174.700 0.031 0.000 0.911 108 T CA 0.371 62.483 62.100 0.019 0.000 1.130 108 T CB -0.140 68.738 68.868 0.018 0.000 0.873 108 T HN 0.064 nan 8.240 nan 0.000 0.536 109 K N 4.542 124.967 120.400 0.041 0.000 2.762 109 K HA 0.202 4.532 4.320 0.017 0.000 0.180 109 K C -0.023 176.614 176.600 0.062 0.000 1.067 109 K CA -0.610 55.707 56.287 0.049 0.000 0.973 109 K CB 1.089 33.621 32.500 0.053 0.000 1.290 109 K HN 0.773 nan 8.250 nan 0.000 0.604 110 E N 0.762 120.999 120.200 0.062 0.000 2.653 110 E HA -0.070 4.290 4.350 0.017 0.000 0.264 110 E C -0.787 175.869 176.600 0.093 0.000 0.949 110 E CA 0.482 56.930 56.400 0.079 0.000 0.953 110 E CB 0.459 30.204 29.700 0.076 0.000 0.925 110 E HN 0.066 nan 8.360 nan 0.000 0.475 111 V N 5.676 125.664 119.914 0.123 0.000 2.357 111 V HA 0.229 4.359 4.120 0.017 0.000 0.281 111 V C -0.385 175.804 176.094 0.157 0.000 1.015 111 V CA -1.052 61.325 62.300 0.128 0.000 0.827 111 V CB 1.104 33.008 31.823 0.134 0.000 1.018 111 V HN 0.681 nan 8.190 nan 0.000 0.432 112 N N 5.881 124.660 118.700 0.131 0.000 2.416 112 N HA 0.161 4.911 4.740 0.017 0.000 0.246 112 N C -1.616 173.990 175.510 0.160 0.000 1.260 112 N CA -0.781 52.353 53.050 0.140 0.000 0.897 112 N CB 0.541 39.088 38.487 0.099 0.000 1.110 112 N HN 0.264 nan 8.380 nan 0.000 0.439 113 P HA -0.244 nan 4.420 nan 0.000 0.217 113 P C 0.950 178.399 177.300 0.247 0.000 1.162 113 P CA 1.764 64.998 63.100 0.223 0.000 0.901 113 P CB -0.017 31.771 31.700 0.148 0.000 0.793 114 S N -1.369 114.425 115.700 0.158 0.000 2.584 114 S HA -0.182 4.298 4.470 0.017 0.000 0.240 114 S C 1.623 176.287 174.600 0.107 0.000 0.975 114 S CA 0.922 59.192 58.200 0.117 0.000 0.949 114 S CB -1.068 62.172 63.200 0.067 0.000 0.761 114 S HN 0.314 nan 8.310 nan 0.000 0.536 115 Q N -0.034 119.836 119.800 0.117 0.000 2.384 115 Q HA 0.374 4.724 4.340 0.017 0.000 0.207 115 Q C -0.094 175.959 176.000 0.088 0.000 0.904 115 Q CA 0.100 55.956 55.803 0.088 0.000 0.933 115 Q CB 0.297 29.082 28.738 0.079 0.000 1.077 115 Q HN 0.616 nan 8.270 nan 0.000 0.522 116 I N 1.889 122.536 120.570 0.128 0.000 2.325 116 I HA 0.028 4.208 4.170 0.017 0.000 0.291 116 I C 0.449 176.674 176.117 0.181 0.000 1.019 116 I CA -0.302 61.057 61.300 0.099 0.000 1.302 116 I CB 1.022 39.010 38.000 -0.020 0.000 1.401 116 I HN 0.012 nan 8.210 nan 0.000 0.485 117 D N 4.718 125.177 120.400 0.098 0.000 2.214 117 D HA 0.063 4.713 4.640 0.017 0.000 0.217 117 D C 0.388 176.770 176.300 0.136 0.000 0.973 117 D CA 1.123 55.177 54.000 0.090 0.000 0.880 117 D CB 0.373 41.184 40.800 0.017 0.000 1.031 117 D HN 0.233 nan 8.370 nan 0.000 0.468 121 V N 8.430 128.369 119.914 0.042 0.000 2.385 121 V HA 0.451 4.581 4.120 0.017 0.000 0.269 121 V C -1.817 174.257 176.094 -0.033 0.000 1.043 121 V CA -1.256 61.001 62.300 -0.071 0.000 0.906 121 V CB 1.094 32.917 31.823 0.000 0.000 0.995 121 V HN 0.478 nan 8.190 nan 0.000 0.467 122 P HA 0.525 nan 4.420 nan 0.000 0.277 122 P C -0.126 177.302 177.300 0.214 0.000 1.240 122 P CA 0.060 63.243 63.100 0.137 0.000 0.798 122 P CB 1.944 33.742 31.700 0.162 0.000 0.979 123 G N -0.424 108.555 108.800 0.298 0.000 2.601 123 G HA2 0.349 4.319 3.960 0.017 0.000 0.291 123 G HA3 0.349 4.319 3.960 0.017 0.000 0.291 123 G C -0.524 174.212 174.900 -0.273 0.000 1.456 123 G CA -0.378 44.569 45.100 -0.256 0.000 0.804 123 G HN 0.388 nan 8.290 nan 0.000 0.499 124 V N -1.057 118.495 119.914 -0.603 0.000 3.048 124 V HA 0.314 4.444 4.120 0.017 0.000 0.241 124 V C 0.272 176.303 176.094 -0.104 0.000 1.129 124 V CA 0.820 62.951 62.300 -0.283 0.000 1.128 124 V CB -0.153 31.468 31.823 -0.336 0.000 0.849 124 V HN 0.752 nan 8.190 nan 0.000 0.475 125 C N 0.724 119.875 119.300 -0.248 0.000 2.441 125 C HA 0.746 5.216 4.460 0.017 0.000 0.318 125 C C -0.727 174.126 174.990 -0.227 0.000 1.222 125 C CA -1.106 57.903 59.018 -0.015 0.000 1.474 125 C CB 0.554 28.382 27.740 0.146 0.000 2.125 125 C HN 0.467 nan 8.230 nan 0.000 0.479 126 F N 2.055 122.039 119.950 0.057 0.000 2.631 126 F HA 0.636 5.175 4.527 0.020 0.000 0.328 126 F C 0.051 175.907 175.800 0.094 0.000 1.067 126 F CA -0.429 57.600 58.000 0.048 0.000 0.969 126 F CB 1.432 40.418 39.000 -0.023 0.000 1.332 126 F HN 0.591 nan 8.300 nan 0.000 0.490 127 D N -1.019 119.570 120.400 0.315 0.000 2.531 127 D HA 0.295 4.945 4.640 0.017 0.000 0.244 127 D C 0.499 176.905 176.300 0.177 0.000 1.090 127 D CA -0.648 53.485 54.000 0.222 0.000 0.989 127 D CB 1.181 42.078 40.800 0.161 0.000 1.433 127 D HN 0.410 nan 8.370 nan 0.000 0.492 128 V N -0.968 119.029 119.914 0.139 0.000 2.720 128 V HA -0.106 4.024 4.120 0.017 0.000 0.256 128 V C 0.749 176.904 176.094 0.102 0.000 1.082 128 V CA 1.414 63.774 62.300 0.100 0.000 1.101 128 V CB -1.095 30.791 31.823 0.104 0.000 0.693 128 V HN 0.415 nan 8.190 nan 0.000 0.479 129 N N 1.184 119.967 118.700 0.138 0.000 2.434 129 N HA 0.315 5.065 4.740 0.017 0.000 0.196 129 N C 1.453 176.930 175.510 -0.054 0.000 1.183 129 N CA 0.967 54.077 53.050 0.100 0.000 0.849 129 N CB 0.295 38.903 38.487 0.202 0.000 0.992 129 N HN 0.792 nan 8.380 nan 0.000 0.460 130 G N -0.704 108.105 108.800 0.016 0.000 2.179 130 G HA2 -0.298 3.672 3.960 0.017 0.000 0.260 130 G HA3 -0.298 3.672 3.960 0.017 0.000 0.260 130 G C 0.017 174.917 174.900 -0.001 0.000 0.977 130 G CA -0.247 44.848 45.100 -0.009 0.000 0.641 130 G HN 0.248 nan 8.290 nan 0.000 0.533 131 F N 1.651 121.666 119.950 0.109 0.000 2.418 131 F HA 0.649 5.186 4.527 0.017 0.000 0.341 131 F C 1.315 177.122 175.800 0.013 0.000 1.120 131 F CA 0.056 58.087 58.000 0.052 0.000 1.232 131 F CB 0.829 39.825 39.000 -0.008 0.000 1.175 131 F HN 0.462 nan 8.300 nan 0.000 0.569 132 R N 0.251 120.822 120.500 0.117 0.000 2.855 132 R HA 0.866 5.216 4.340 0.017 0.000 0.266 132 R C -2.267 173.896 176.300 -0.228 0.000 1.034 132 R CA -1.079 54.838 56.100 -0.304 0.000 0.944 132 R CB 1.509 31.422 30.300 -0.646 0.000 1.219 132 R HN 0.319 nan 8.270 nan 0.000 0.474 133 V N 1.809 121.499 119.914 -0.373 0.000 2.350 133 V HA 0.406 4.536 4.120 0.017 0.000 0.285 133 V C 0.714 176.592 176.094 -0.361 0.000 1.014 133 V CA -0.208 61.941 62.300 -0.251 0.000 0.831 133 V CB 1.148 32.860 31.823 -0.185 0.000 1.000 133 V HN 0.949 nan 8.190 nan 0.000 0.433 134 G N 2.711 111.369 108.800 -0.236 0.000 2.529 134 G HA2 0.207 4.177 3.960 0.017 0.000 0.277 134 G HA3 0.207 4.177 3.960 0.017 0.000 0.277 134 G C 0.254 174.960 174.900 -0.323 0.000 1.383 134 G CA 0.052 45.016 45.100 -0.226 0.000 1.050 134 G HN 0.560 nan 8.290 nan 0.000 0.526 135 F N -0.513 119.474 119.950 0.061 0.000 2.746 135 F HA 0.329 4.865 4.527 0.016 0.000 0.297 135 F C 2.044 177.880 175.800 0.059 0.000 1.113 135 F CA 0.892 58.929 58.000 0.062 0.000 1.367 135 F CB 0.828 39.881 39.000 0.089 0.000 1.111 135 F HN 0.700 nan 8.300 nan 0.000 0.590 136 G N -0.562 108.358 108.800 0.200 0.000 3.288 136 G HA2 -0.195 3.775 3.960 0.017 0.000 0.195 136 G HA3 -0.195 3.775 3.960 0.017 0.000 0.195 136 G C 1.509 176.456 174.900 0.077 0.000 1.093 136 G CA -0.170 44.999 45.100 0.115 0.000 0.852 136 G HN 0.393 nan 8.290 nan 0.000 0.453 137 G N 0.691 109.578 108.800 0.145 0.000 2.476 137 G HA2 0.305 4.275 3.960 0.017 0.000 0.218 137 G HA3 0.305 4.275 3.960 0.017 0.000 0.218 137 G C 1.947 176.664 174.900 -0.304 0.000 1.164 137 G CA 2.691 47.760 45.100 -0.052 0.000 0.768 137 G HN 2.242 nan 8.290 nan 0.000 0.560 138 G N -1.546 107.211 108.800 -0.071 0.000 2.132 138 G HA2 -0.293 3.677 3.960 0.017 0.000 0.234 138 G HA3 -0.293 3.677 3.960 0.017 0.000 0.234 138 G C 0.790 175.629 174.900 -0.100 0.000 0.989 138 G CA 0.717 45.769 45.100 -0.081 0.000 0.676 138 G HN 0.504 nan 8.290 nan 0.000 0.522 139 Y N -0.977 119.360 120.300 0.061 0.000 2.200 139 Y HA 0.035 4.595 4.550 0.017 0.000 0.290 139 Y C 2.698 178.590 175.900 -0.013 0.000 1.137 139 Y CA 1.975 60.056 58.100 -0.031 0.000 1.163 139 Y CB -0.374 37.975 38.460 -0.184 0.000 0.988 139 Y HN 0.390 nan 8.280 nan 0.000 0.518 140 Y N 0.270 120.743 120.300 0.289 0.000 2.263 140 Y HA -0.202 4.359 4.550 0.017 0.000 0.292 140 Y C 2.043 178.059 175.900 0.194 0.000 1.130 140 Y CA 1.224 59.479 58.100 0.258 0.000 1.179 140 Y CB -0.289 38.306 38.460 0.224 0.000 0.998 140 Y HN 0.189 nan 8.280 nan 0.000 0.532 141 D N -0.148 120.402 120.400 0.250 0.000 2.263 141 D HA -0.163 4.487 4.640 0.017 0.000 0.208 141 D C 1.956 178.307 176.300 0.085 0.000 0.971 141 D CA 1.022 55.085 54.000 0.105 0.000 0.867 141 D CB -0.038 40.744 40.800 -0.029 0.000 0.929 141 D HN 0.270 nan 8.370 nan 0.000 0.492 142 R N -0.629 119.942 120.500 0.118 0.000 2.175 142 R HA -0.029 4.321 4.340 0.017 0.000 0.202 142 R C 1.972 178.360 176.300 0.147 0.000 1.018 142 R CA 0.370 56.528 56.100 0.097 0.000 1.029 142 R CB -0.479 29.860 30.300 0.066 0.000 0.959 142 R HN 0.066 nan 8.270 nan 0.000 0.480 143 Y N 0.384 120.745 120.300 0.102 0.000 2.184 143 Y HA 0.026 4.586 4.550 0.017 0.000 0.290 143 Y C 1.538 177.542 175.900 0.173 0.000 1.129 143 Y CA 1.631 59.805 58.100 0.124 0.000 1.144 143 Y CB 0.050 38.571 38.460 0.101 0.000 0.995 143 Y HN -0.018 nan 8.280 nan 0.000 0.513 144 L N -0.988 120.452 121.223 0.363 0.000 2.191 144 L HA -0.209 4.141 4.340 0.017 0.000 0.212 144 L C 2.652 179.630 176.870 0.181 0.000 1.103 144 L CA 1.419 56.443 54.840 0.306 0.000 0.769 144 L CB -0.673 41.556 42.059 0.283 0.000 0.908 144 L HN 0.190 nan 8.230 nan 0.000 0.438 145 S N -0.104 115.672 115.700 0.127 0.000 2.419 145 S HA -0.147 4.333 4.470 0.017 0.000 0.233 145 S C 1.321 175.955 174.600 0.056 0.000 1.016 145 S CA 1.142 59.393 58.200 0.086 0.000 0.974 145 S CB -0.032 63.209 63.200 0.069 0.000 0.786 145 S HN 0.503 nan 8.310 nan 0.000 0.492 146 E N -0.199 120.013 120.200 0.020 0.000 2.736 146 E HA 0.148 4.508 4.350 0.017 0.000 0.208 146 E C -1.364 175.244 176.600 0.012 0.000 0.996 146 E CA -0.277 56.114 56.400 -0.016 0.000 1.104 146 E CB 0.616 30.273 29.700 -0.072 0.000 1.111 146 E HN 0.497 nan 8.360 nan 0.000 0.455 147 Y N 0.861 121.116 120.300 -0.075 0.000 2.331 147 Y HA 0.240 4.799 4.550 0.016 0.000 0.334 147 Y C 0.107 176.023 175.900 0.025 0.000 0.960 147 Y CA -1.123 56.954 58.100 -0.038 0.000 1.130 147 Y CB 1.083 39.560 38.460 0.029 0.000 1.164 147 Y HN -0.073 nan 8.280 nan 0.000 0.458 148 E N 3.374 123.339 120.200 -0.391 0.000 2.499 148 E HA 0.257 4.617 4.350 0.017 0.000 0.199 148 E C 0.590 176.881 176.600 -0.516 0.000 1.016 148 E CA -0.157 56.051 56.400 -0.320 0.000 0.933 148 E CB 0.719 30.333 29.700 -0.143 0.000 1.050 148 E HN 0.791 nan 8.360 nan 0.000 0.462 149 G N 0.854 108.866 108.800 -1.314 0.000 2.568 149 G HA2 0.231 4.201 3.960 0.017 0.000 0.293 149 G HA3 0.231 4.201 3.960 0.017 0.000 0.293 149 G C -0.167 174.515 174.900 -0.363 0.000 1.347 149 G CA -0.679 43.894 45.100 -0.879 0.000 1.039 149 G HN -0.135 nan 8.290 nan 0.000 0.523 150 K N 0.576 120.991 120.400 0.025 0.000 2.295 150 K HA 0.370 4.700 4.320 0.017 0.000 0.270 150 K C 0.078 176.869 176.600 0.318 0.000 1.011 150 K CA 0.010 56.420 56.287 0.206 0.000 0.953 150 K CB 0.970 33.563 32.500 0.157 0.000 0.956 150 K HN 0.680 nan 8.250 nan 0.000 0.477 151 T N -1.863 112.849 114.554 0.263 0.000 2.928 151 T HA 0.600 4.960 4.350 0.017 0.000 0.296 151 T C -0.512 174.260 174.700 0.120 0.000 1.000 151 T CA -0.849 61.356 62.100 0.176 0.000 0.989 151 T CB 1.124 70.021 68.868 0.048 0.000 1.005 151 T HN 0.131 nan 8.240 nan 0.000 0.442 152 V N 2.124 122.100 119.914 0.105 0.000 2.841 152 V HA 0.762 4.892 4.120 0.017 0.000 0.310 152 V C -0.463 175.644 176.094 0.022 0.000 1.090 152 V CA -0.829 61.505 62.300 0.057 0.000 0.930 152 V CB 2.467 34.337 31.823 0.078 0.000 1.014 152 V HN 1.099 nan 8.190 nan 0.000 0.425 153 S N 4.367 120.028 115.700 -0.065 0.000 2.594 153 S HA 0.717 5.197 4.470 0.017 0.000 0.296 153 S C -0.661 173.776 174.600 -0.272 0.000 1.124 153 S CA -0.556 57.559 58.200 -0.140 0.000 1.011 153 S CB 1.415 64.515 63.200 -0.166 0.000 1.016 153 S HN 0.529 nan 8.310 nan 0.000 0.485 154 L N 4.407 125.516 121.223 -0.188 0.000 2.357 154 L HA 0.696 5.046 4.340 0.017 0.000 0.273 154 L C -0.767 175.948 176.870 -0.258 0.000 1.080 154 L CA -0.828 53.891 54.840 -0.201 0.000 0.803 154 L CB 0.798 42.788 42.059 -0.115 0.000 1.174 154 L HN 0.470 nan 8.230 nan 0.000 0.443 155 L N 1.306 122.373 121.223 -0.261 0.000 2.845 155 L HA 0.437 4.787 4.340 0.017 0.000 0.256 155 L C -1.270 175.491 176.870 -0.183 0.000 0.968 155 L CA -0.709 54.001 54.840 -0.216 0.000 0.944 155 L CB 0.739 42.602 42.059 -0.326 0.000 1.494 155 L HN 0.436 nan 8.230 nan 0.000 0.419 156 L N 1.175 122.320 121.223 -0.130 0.000 2.436 156 L HA 0.305 4.655 4.340 0.017 0.000 0.265 156 L C 1.655 178.444 176.870 -0.135 0.000 1.168 156 L CA -0.250 54.515 54.840 -0.125 0.000 0.815 156 L CB 0.749 42.753 42.059 -0.092 0.000 1.109 156 L HN 0.857 nan 8.230 nan 0.000 0.462 157 E N 1.024 121.149 120.200 -0.126 0.000 2.171 157 E HA -0.214 4.146 4.350 0.017 0.000 0.197 157 E C 1.801 178.295 176.600 -0.176 0.000 0.997 157 E CA 1.633 57.953 56.400 -0.133 0.000 0.810 157 E CB -0.062 29.582 29.700 -0.094 0.000 0.738 157 E HN 0.832 nan 8.360 nan 0.000 0.467 158 C N -0.408 118.804 119.300 -0.146 0.000 2.525 158 C HA 0.157 4.628 4.460 0.017 0.000 0.279 158 C C 1.849 176.674 174.990 -0.275 0.000 1.437 158 C CA -0.294 58.629 59.018 -0.159 0.000 1.704 158 C CB -1.015 26.690 27.740 -0.059 0.000 1.672 158 C HN 0.291 nan 8.230 nan 0.000 0.582 159 Q N -0.501 119.113 119.800 -0.311 0.000 2.353 159 Q HA 0.373 4.723 4.340 0.017 0.000 0.240 159 Q C 0.497 176.185 176.000 -0.520 0.000 0.868 159 Q CA -0.103 55.524 55.803 -0.293 0.000 0.944 159 Q CB 0.404 29.128 28.738 -0.023 0.000 1.104 159 Q HN 0.681 nan 8.270 nan 0.000 0.531 160 L N 1.787 122.728 121.223 -0.471 0.000 2.331 160 L HA 0.306 4.656 4.340 0.017 0.000 0.278 160 L C -1.171 175.377 176.870 -0.537 0.000 1.106 160 L CA -0.219 54.419 54.840 -0.336 0.000 0.824 160 L CB 0.414 42.375 42.059 -0.163 0.000 1.142 160 L HN -0.008 nan 8.230 nan 0.000 0.443 161 F N 1.633 121.640 119.950 0.095 0.000 2.563 161 F HA 0.400 4.939 4.527 0.019 0.000 0.316 161 F C 1.003 176.861 175.800 0.096 0.000 1.076 161 F CA -0.620 57.429 58.000 0.081 0.000 0.921 161 F CB 1.697 40.741 39.000 0.074 0.000 1.209 161 F HN 0.513 nan 8.300 nan 0.000 0.462 162 A N 0.650 123.650 122.820 0.300 0.000 1.997 162 A HA -0.163 4.167 4.320 0.017 0.000 0.221 162 A C 0.570 178.324 177.584 0.284 0.000 1.172 162 A CA 2.074 54.248 52.037 0.228 0.000 0.645 162 A CB -0.680 18.432 19.000 0.186 0.000 0.813 162 A HN 0.726 nan 8.150 nan 0.000 0.454 163 H N -2.345 116.836 119.070 0.185 0.000 3.086 163 H HA 0.484 5.050 4.556 0.017 0.000 0.353 163 H C -2.242 173.159 175.328 0.122 0.000 1.134 163 H CA -0.431 55.703 56.048 0.143 0.000 1.248 163 H CB 1.549 31.359 29.762 0.079 0.000 1.878 163 H HN -0.037 nan 8.280 nan 0.000 0.527 164 V N 5.859 125.665 119.914 -0.180 0.000 2.495 164 V HA 0.247 4.377 4.120 0.017 0.000 0.298 164 V C -2.085 173.941 176.094 -0.114 0.000 1.031 164 V CA -1.937 60.335 62.300 -0.048 0.000 0.871 164 V CB 1.742 33.576 31.823 0.018 0.000 0.988 164 V HN 0.657 nan 8.190 nan 0.000 0.432 165 P HA 0.065 nan 4.420 nan 0.000 0.250 165 P C -0.272 176.970 177.300 -0.096 0.000 1.161 165 P CA 0.561 63.656 63.100 -0.009 0.000 0.863 165 P CB 0.082 31.767 31.700 -0.025 0.000 0.827 166 R N 2.521 122.916 120.500 -0.174 0.000 2.527 166 R HA 0.793 5.143 4.340 0.017 0.000 0.243 166 R C -0.317 175.830 176.300 -0.256 0.000 1.206 166 R CA -0.742 55.161 56.100 -0.330 0.000 1.134 166 R CB 0.407 30.274 30.300 -0.721 0.000 1.347 166 R HN 0.204 nan 8.270 nan 0.000 0.580 167 L N -0.065 120.908 121.223 -0.417 0.000 2.582 167 L HA 0.330 4.680 4.340 0.017 0.000 0.257 167 L C -2.531 173.817 176.870 -0.870 0.000 0.974 167 L CA -1.703 52.769 54.840 -0.613 0.000 0.851 167 L CB 2.198 43.881 42.059 -0.627 0.000 1.424 167 L HN 0.539 nan 8.230 nan 0.000 0.412 168 P HA 0.177 nan 4.420 nan 0.000 0.266 168 P C -1.215 175.972 177.300 -0.189 0.000 1.419 168 P CA 0.522 63.463 63.100 -0.266 0.000 1.112 168 P CB 0.046 31.669 31.700 -0.129 0.000 1.438 169 H N 0.681 119.780 119.070 0.049 0.000 5.346 169 H HA 0.117 4.683 4.556 0.017 0.000 0.088 169 H C -0.417 174.972 175.328 0.102 0.000 1.318 169 H CA -0.309 55.776 56.048 0.062 0.000 0.325 169 H CB -0.999 28.790 29.762 0.045 0.000 1.670 169 H HN 0.192 nan 8.280 nan 0.000 0.097 170 D N 2.988 123.616 120.400 0.380 0.000 2.339 170 D HA 0.314 4.964 4.640 0.017 0.000 0.245 170 D C 0.487 176.989 176.300 0.336 0.000 1.115 170 D CA -0.346 53.775 54.000 0.201 0.000 0.917 170 D CB 1.596 42.390 40.800 -0.010 0.000 1.192 170 D HN 0.436 nan 8.370 nan 0.000 0.428 171 I N -2.137 118.567 120.570 0.224 0.000 3.079 171 I HA 0.350 4.530 4.170 0.017 0.000 0.295 171 I C -2.277 173.884 176.117 0.074 0.000 1.094 171 I CA -2.199 59.199 61.300 0.165 0.000 1.295 171 I CB -0.594 37.458 38.000 0.087 0.000 1.443 171 I HN 0.258 nan 8.210 nan 0.000 0.607 172 P HA 0.384 nan 4.420 nan 0.000 0.285 172 P C -0.668 176.537 177.300 -0.159 0.000 1.280 172 P CA -0.565 62.357 63.100 -0.296 0.000 0.862 172 P CB 1.755 32.903 31.700 -0.921 0.000 1.153 173 V N -0.496 119.376 119.914 -0.071 0.000 3.051 173 V HA 0.114 4.244 4.120 0.017 0.000 0.306 173 V C 1.382 177.437 176.094 -0.065 0.000 1.083 173 V CA 0.277 62.527 62.300 -0.084 0.000 1.104 173 V CB -0.617 31.231 31.823 0.042 0.000 1.027 173 V HN 0.556 nan 8.190 nan 0.000 0.483 174 H N 1.099 120.172 119.070 0.005 0.000 2.436 174 H HA 0.237 4.802 4.556 0.016 0.000 0.294 174 H C 0.883 176.173 175.328 -0.063 0.000 1.048 174 H CA 1.134 57.161 56.048 -0.035 0.000 1.353 174 H CB 0.372 30.122 29.762 -0.020 0.000 1.414 174 H HN 0.659 nan 8.280 nan 0.000 0.536 175 K N 1.028 121.466 120.400 0.063 0.000 2.581 175 K HA 0.167 4.497 4.320 0.017 0.000 0.249 175 K C -1.650 174.913 176.600 -0.062 0.000 0.966 175 K CA -0.579 55.699 56.287 -0.016 0.000 0.811 175 K CB 1.440 33.934 32.500 -0.010 0.000 1.223 175 K HN -0.084 nan 8.250 nan 0.000 0.438 176 L N 4.084 125.245 121.223 -0.104 0.000 2.454 176 L HA 0.576 4.926 4.340 0.017 0.000 0.256 176 L C 0.220 176.995 176.870 -0.157 0.000 1.136 176 L CA -0.587 54.146 54.840 -0.178 0.000 0.804 176 L CB 0.869 42.819 42.059 -0.182 0.000 1.181 176 L HN 0.775 nan 8.230 nan 0.000 0.469 177 I N -0.201 120.257 120.570 -0.188 0.000 2.710 177 I HA 0.203 4.383 4.170 0.017 0.000 0.283 177 I C -0.733 175.307 176.117 -0.127 0.000 1.355 177 I CA 0.268 61.499 61.300 -0.116 0.000 1.094 177 I CB 1.660 39.609 38.000 -0.084 0.000 1.365 177 I HN 0.638 nan 8.210 nan 0.000 0.435 178 T N 3.542 118.053 114.554 -0.072 0.000 2.819 178 T HA 0.320 4.680 4.350 0.017 0.000 0.271 178 T C 1.044 175.694 174.700 -0.083 0.000 0.986 178 T CA 0.085 62.122 62.100 -0.105 0.000 0.989 178 T CB 1.160 69.965 68.868 -0.105 0.000 1.396 178 T HN 0.748 nan 8.240 nan 0.000 0.597 179 E N 0.239 120.357 120.200 -0.137 0.000 2.435 179 E HA -0.017 4.343 4.350 0.017 0.000 0.195 179 E C 0.193 176.719 176.600 -0.124 0.000 1.029 179 E CA 0.934 57.213 56.400 -0.201 0.000 0.865 179 E CB 0.089 29.674 29.700 -0.192 0.000 0.833 179 E HN 0.477 nan 8.360 nan 0.000 0.510 180 D N 0.675 121.075 120.400 0.001 0.000 2.514 180 D HA 0.071 4.721 4.640 0.017 0.000 0.249 180 D C 1.052 177.476 176.300 0.206 0.000 1.036 180 D CA 0.538 54.577 54.000 0.065 0.000 0.911 180 D CB 0.571 41.377 40.800 0.009 0.000 1.145 180 D HN 0.171 nan 8.370 nan 0.000 0.495 181 R N -0.045 120.559 120.500 0.172 0.000 2.844 181 R HA 0.507 4.857 4.340 0.017 0.000 0.264 181 R C -1.545 174.711 176.300 -0.073 0.000 1.077 181 R CA -0.586 55.531 56.100 0.029 0.000 0.953 181 R CB 0.633 30.907 30.300 -0.044 0.000 1.272 181 R HN -0.136 nan 8.270 nan 0.000 0.447 182 I N 1.587 122.016 120.570 -0.235 0.000 2.436 182 I HA 0.452 4.632 4.170 0.017 0.000 0.289 182 I C -0.264 175.755 176.117 -0.163 0.000 1.010 182 I CA -1.010 60.161 61.300 -0.216 0.000 1.098 182 I CB 1.978 39.787 38.000 -0.317 0.000 1.266 182 I HN 0.371 nan 8.210 nan 0.000 0.434 183 I N 4.683 125.173 120.570 -0.133 0.000 2.389 183 I HA 0.276 4.456 4.170 0.017 0.000 0.288 183 I C -0.085 175.949 176.117 -0.140 0.000 0.999 183 I CA -0.315 60.912 61.300 -0.122 0.000 1.129 183 I CB 1.863 39.810 38.000 -0.088 0.000 1.288 183 I HN 0.496 nan 8.210 nan 0.000 0.444 184 S N 4.818 120.405 115.700 -0.188 0.000 2.475 184 S HA 0.345 4.825 4.470 0.017 0.000 0.281 184 S C -0.365 174.024 174.600 -0.353 0.000 1.198 184 S CA -0.573 57.483 58.200 -0.239 0.000 1.063 184 S CB 0.742 63.778 63.200 -0.273 0.000 0.972 184 S HN 0.583 nan 8.310 nan 0.000 0.486 185 C N 4.078 123.224 119.300 -0.256 0.000 2.319 185 C HA 0.562 5.032 4.460 0.017 0.000 0.335 185 C C 0.563 175.401 174.990 -0.253 0.000 1.274 185 C CA -1.099 57.782 59.018 -0.230 0.000 1.806 185 C CB -1.009 26.692 27.740 -0.065 0.000 2.329 185 C HN 0.782 nan 8.230 nan 0.000 0.524 186 F N 0.000 119.944 119.950 -0.010 0.000 2.286 186 F HA 0.000 4.538 4.527 0.019 0.000 0.279 186 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 186 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 186 F HN 0.000 nan 8.300 nan 0.000 0.574