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 1xfs_1_A DATA FIRST_RESID 6 DATA SEQUENCE IDAELDLXLK RELAVPVNLV WRGLTEPELL KKWFVPKPWS ISDCRVDLRP DATA SEQUENCE GGEFYTVXQD PEGNKFPNSG CFLEVTDEKR LIWTSALVKN YRPAVPXXXX DATA SEQUENCE XXXXXXXVXT AVIELQPTSS GTRYTACAXH NTPGQRKLHE EXGFHEGWGT DATA SEQUENCE TITQLEELLK QEKAY 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 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.102 176.117 -0.024 0.000 1.063 6 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 6 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 7 D N 6.174 126.557 120.400 -0.029 0.000 2.427 7 D HA 0.559 5.153 4.640 -0.078 0.000 0.226 7 D C 0.789 177.070 176.300 -0.032 0.000 1.076 7 D CA 0.213 54.197 54.000 -0.026 0.000 0.849 7 D CB 2.095 42.882 40.800 -0.023 0.000 1.052 7 D HN 0.725 nan 8.370 nan 0.000 0.515 8 A N 4.122 126.923 122.820 -0.032 0.000 2.125 8 A HA -0.139 4.134 4.320 -0.078 0.000 0.219 8 A C 1.712 179.267 177.584 -0.047 0.000 1.156 8 A CA 1.065 53.078 52.037 -0.039 0.000 0.671 8 A CB -0.011 18.969 19.000 -0.032 0.000 0.794 8 A HN 0.531 nan 8.150 nan 0.000 0.459 9 E N -0.620 119.557 120.200 -0.039 0.000 2.230 9 E HA 0.061 4.364 4.350 -0.078 0.000 0.192 9 E C 1.468 178.041 176.600 -0.044 0.000 0.987 9 E CA 0.749 57.124 56.400 -0.042 0.000 0.841 9 E CB 0.033 29.715 29.700 -0.031 0.000 0.783 9 E HN 0.709 nan 8.360 nan 0.000 0.481 10 L N 0.084 121.292 121.223 -0.026 0.000 2.840 10 L HA 0.208 4.502 4.340 -0.078 0.000 0.249 10 L C -0.000 176.919 176.870 0.082 0.000 1.119 10 L CA -0.024 54.824 54.840 0.014 0.000 0.930 10 L CB 0.549 42.619 42.059 0.019 0.000 1.295 10 L HN -0.217 nan 8.230 nan 0.000 0.534 11 D N 0.529 120.930 120.400 0.003 0.000 2.340 11 D HA 0.672 5.265 4.640 -0.078 0.000 0.240 11 D C -0.420 175.803 176.300 -0.127 0.000 1.001 11 D CA -0.212 53.768 54.000 -0.033 0.000 0.888 11 D CB 3.023 43.781 40.800 -0.069 0.000 1.310 11 D HN -0.116 nan 8.370 nan 0.000 0.474 15 K N 4.629 125.114 120.400 0.141 0.000 2.345 15 K HA 0.822 5.095 4.320 -0.078 0.000 0.255 15 K C -1.110 175.584 176.600 0.156 0.000 0.934 15 K CA -0.792 55.585 56.287 0.150 0.000 0.801 15 K CB 1.232 33.789 32.500 0.094 0.000 1.137 15 K HN 0.618 nan 8.250 nan 0.000 0.424 16 R N 2.149 122.775 120.500 0.210 0.000 2.774 16 R HA 0.331 4.625 4.340 -0.078 0.000 0.272 16 R C -1.139 175.235 176.300 0.122 0.000 1.000 16 R CA -0.892 55.288 56.100 0.134 0.000 0.906 16 R CB 1.865 32.214 30.300 0.082 0.000 1.227 16 R HN 0.652 nan 8.270 nan 0.000 0.468 17 E N 2.301 122.539 120.200 0.064 0.000 2.165 17 E HA 0.368 4.672 4.350 -0.078 0.000 0.266 17 E C -0.660 175.952 176.600 0.020 0.000 0.889 17 E CA -0.877 55.553 56.400 0.051 0.000 0.756 17 E CB 1.915 31.638 29.700 0.038 0.000 1.131 17 E HN 0.215 nan 8.360 nan 0.000 0.411 18 L N 1.216 122.450 121.223 0.018 0.000 2.322 18 L HA 0.421 4.714 4.340 -0.078 0.000 0.281 18 L C 0.668 177.534 176.870 -0.006 0.000 1.014 18 L CA -0.553 54.276 54.840 -0.018 0.000 0.815 18 L CB 1.676 43.706 42.059 -0.049 0.000 1.247 18 L HN 0.573 nan 8.230 nan 0.000 0.421 19 A N 3.758 126.569 122.820 -0.015 0.000 3.074 19 A HA 0.571 4.845 4.320 -0.078 0.000 0.251 19 A C -0.276 177.302 177.584 -0.010 0.000 1.695 19 A CA -0.085 51.947 52.037 -0.007 0.000 1.343 19 A CB -0.669 18.327 19.000 -0.008 0.000 1.078 19 A HN 0.403 nan 8.150 nan 0.000 0.644 20 V N 1.506 121.416 119.914 -0.007 0.000 2.888 20 V HA 0.395 4.468 4.120 -0.078 0.000 0.309 20 V C -2.465 173.635 176.094 0.010 0.000 1.114 20 V CA -1.731 60.566 62.300 -0.006 0.000 0.940 20 V CB 2.780 34.587 31.823 -0.025 0.000 1.021 20 V HN 0.473 nan 8.190 nan 0.000 0.426 21 P HA 0.074 nan 4.420 nan 0.000 0.269 21 P C 0.920 178.245 177.300 0.042 0.000 1.215 21 P CA 0.343 63.457 63.100 0.023 0.000 0.780 21 P CB 1.442 33.154 31.700 0.018 0.000 0.898 22 V N 2.478 122.420 119.914 0.047 0.000 2.469 22 V HA -0.249 3.825 4.120 -0.078 0.000 0.251 22 V C 2.340 178.499 176.094 0.108 0.000 1.064 22 V CA 2.512 64.857 62.300 0.075 0.000 1.066 22 V CB -1.251 30.599 31.823 0.044 0.000 0.667 22 V HN 0.664 nan 8.190 nan 0.000 0.461 23 N N 0.351 119.095 118.700 0.073 0.000 2.120 23 N HA -0.198 4.495 4.740 -0.078 0.000 0.188 23 N C 1.832 177.426 175.510 0.140 0.000 1.024 23 N CA 2.212 55.319 53.050 0.096 0.000 0.852 23 N CB -0.700 37.816 38.487 0.047 0.000 1.003 23 N HN 0.523 nan 8.380 nan 0.000 0.424 24 L N 0.519 121.797 121.223 0.090 0.000 2.072 24 L HA -0.039 4.255 4.340 -0.078 0.000 0.205 24 L C 2.593 179.504 176.870 0.068 0.000 1.079 24 L CA 0.620 55.501 54.840 0.068 0.000 0.752 24 L CB -0.349 41.729 42.059 0.031 0.000 0.906 24 L HN -0.025 nan 8.230 nan 0.000 0.436 25 V N -0.632 119.330 119.914 0.080 0.000 2.332 25 V HA -0.334 3.740 4.120 -0.078 0.000 0.248 25 V C 2.133 178.314 176.094 0.144 0.000 1.055 25 V CA 1.946 64.285 62.300 0.065 0.000 1.038 25 V CB -0.673 31.212 31.823 0.104 0.000 0.651 25 V HN 0.642 nan 8.190 nan 0.000 0.450 26 W N 1.271 122.587 121.300 0.028 0.000 2.338 26 W HA -0.196 4.414 4.660 -0.083 0.000 0.304 26 W C 2.620 179.158 176.519 0.033 0.000 1.212 26 W CA 1.794 59.164 57.345 0.042 0.000 1.264 26 W CB -0.163 29.311 29.460 0.023 0.000 1.142 26 W HN 0.206 nan 8.180 nan 0.000 0.512 27 R N -0.274 120.285 120.500 0.100 0.000 2.096 27 R HA -0.105 4.189 4.340 -0.078 0.000 0.235 27 R C 2.608 178.881 176.300 -0.045 0.000 1.127 27 R CA 1.460 57.554 56.100 -0.009 0.000 0.968 27 R CB -1.155 29.181 30.300 0.060 0.000 0.861 27 R HN 0.213 nan 8.270 nan 0.000 0.440 28 G N 0.970 109.762 108.800 -0.014 0.000 2.432 28 G HA2 -0.205 3.708 3.960 -0.078 0.000 0.219 28 G HA3 -0.205 3.708 3.960 -0.078 0.000 0.219 28 G C 1.366 176.384 174.900 0.196 0.000 1.135 28 G CA 0.410 45.528 45.100 0.030 0.000 0.767 28 G HN 0.154 nan 8.290 nan 0.000 0.550 29 L N 0.776 122.023 121.223 0.041 0.000 2.418 29 L HA 0.090 4.383 4.340 -0.078 0.000 0.218 29 L C 2.715 179.438 176.870 -0.246 0.000 1.125 29 L CA 1.460 56.351 54.840 0.085 0.000 0.835 29 L CB 0.120 42.184 42.059 0.008 0.000 0.953 29 L HN 0.418 nan 8.230 nan 0.000 0.454 30 T N -5.625 108.690 114.554 -0.398 0.000 2.975 30 T HA 0.167 4.470 4.350 -0.078 0.000 0.257 30 T C 0.566 175.079 174.700 -0.313 0.000 1.003 30 T CA -0.354 61.442 62.100 -0.507 0.000 0.932 30 T CB 0.197 68.612 68.868 -0.755 0.000 1.087 30 T HN 0.098 nan 8.240 nan 0.000 0.512 31 E N 2.578 122.673 120.200 -0.175 0.000 2.115 31 E HA 0.264 4.568 4.350 -0.078 0.000 0.282 31 E C -2.066 174.494 176.600 -0.066 0.000 0.987 31 E CA -2.464 53.879 56.400 -0.095 0.000 0.797 31 E CB 1.896 31.575 29.700 -0.035 0.000 1.086 31 E HN 0.065 nan 8.360 nan 0.000 0.397 32 P HA -0.248 nan 4.420 nan 0.000 0.216 32 P C 1.020 178.301 177.300 -0.031 0.000 1.157 32 P CA 1.174 64.238 63.100 -0.061 0.000 0.880 32 P CB 0.318 31.998 31.700 -0.032 0.000 0.791 33 E N -0.957 119.240 120.200 -0.004 0.000 2.209 33 E HA -0.142 4.162 4.350 -0.078 0.000 0.196 33 E C 1.963 178.588 176.600 0.042 0.000 0.993 33 E CA 1.019 57.429 56.400 0.017 0.000 0.819 33 E CB -0.464 29.253 29.700 0.028 0.000 0.745 33 E HN 0.351 nan 8.360 nan 0.000 0.477 34 L N -0.428 120.835 121.223 0.067 0.000 2.221 34 L HA 0.008 4.301 4.340 -0.078 0.000 0.202 34 L C 2.500 179.509 176.870 0.232 0.000 1.074 34 L CA 0.148 55.084 54.840 0.160 0.000 0.795 34 L CB -0.274 41.888 42.059 0.171 0.000 0.960 34 L HN 0.052 nan 8.230 nan 0.000 0.458 35 L N 0.918 122.190 121.223 0.082 0.000 2.043 35 L HA -0.260 4.033 4.340 -0.078 0.000 0.212 35 L C 2.572 179.254 176.870 -0.314 0.000 1.075 35 L CA 1.784 56.485 54.840 -0.232 0.000 0.752 35 L CB -0.538 41.319 42.059 -0.338 0.000 0.891 35 L HN 0.373 nan 8.230 nan 0.000 0.432 36 K N 0.153 120.470 120.400 -0.138 0.000 2.519 36 K HA -0.156 4.118 4.320 -0.078 0.000 0.196 36 K C 1.322 177.901 176.600 -0.034 0.000 1.041 36 K CA 1.193 57.423 56.287 -0.094 0.000 0.954 36 K CB -0.097 32.371 32.500 -0.052 0.000 0.774 36 K HN 0.293 nan 8.250 nan 0.000 0.480 37 K N -0.047 120.368 120.400 0.025 0.000 2.373 37 K HA 0.076 4.349 4.320 -0.078 0.000 0.202 37 K C 0.523 177.250 176.600 0.211 0.000 1.025 37 K CA -0.002 56.351 56.287 0.109 0.000 1.115 37 K CB 0.396 32.979 32.500 0.137 0.000 0.858 37 K HN 0.531 nan 8.250 nan 0.000 0.525 38 W N -2.252 119.072 121.300 0.040 0.000 1.637 38 W HA 0.109 4.722 4.660 -0.079 0.000 0.165 38 W C 0.504 177.038 176.519 0.025 0.000 0.769 38 W CA -0.333 57.022 57.345 0.017 0.000 0.842 38 W CB -0.701 28.756 29.460 -0.005 0.000 0.733 38 W HN -0.165 nan 8.180 nan 0.000 0.575 39 F N 4.363 123.621 119.950 -1.154 0.000 2.192 39 F HA -0.059 4.421 4.527 -0.078 0.000 0.301 39 F C 1.055 176.507 175.800 -0.580 0.000 1.079 39 F CA 2.111 59.380 58.000 -1.219 0.000 1.303 39 F CB -0.312 38.073 39.000 -1.026 0.000 1.024 39 F HN -0.221 nan 8.300 nan 0.000 0.494 40 V N -1.906 117.824 119.914 -0.307 0.000 2.628 40 V HA 0.540 4.613 4.120 -0.078 0.000 0.306 40 V C -2.712 173.299 176.094 -0.139 0.000 1.045 40 V CA -2.458 59.677 62.300 -0.275 0.000 0.905 40 V CB 1.377 33.149 31.823 -0.085 0.000 0.997 40 V HN -0.106 nan 8.190 nan 0.000 0.436 41 P HA 0.271 nan 4.420 nan 0.000 0.276 41 P C -0.450 176.878 177.300 0.047 0.000 1.243 41 P CA -0.225 62.824 63.100 -0.086 0.000 0.768 41 P CB 0.727 32.332 31.700 -0.159 0.000 0.856 42 K N 4.628 125.080 120.400 0.086 0.000 2.397 42 K HA 0.039 4.313 4.320 -0.078 0.000 0.265 42 K C -0.873 175.836 176.600 0.180 0.000 0.982 42 K CA -0.916 55.454 56.287 0.138 0.000 0.931 42 K CB -0.143 32.409 32.500 0.087 0.000 0.943 42 K HN 0.427 nan 8.250 nan 0.000 0.501 43 P HA -0.107 nan 4.420 nan 0.000 0.239 43 P C -0.535 176.861 177.300 0.161 0.000 1.184 43 P CA 0.460 63.643 63.100 0.138 0.000 0.760 43 P CB 0.204 31.949 31.700 0.075 0.000 0.884 44 W N 2.317 123.611 121.300 -0.009 0.000 2.160 44 W HA 0.171 4.784 4.660 -0.079 0.000 0.352 44 W C 1.257 177.765 176.519 -0.019 0.000 1.288 44 W CA 0.707 58.045 57.345 -0.012 0.000 1.279 44 W CB 0.067 29.508 29.460 -0.032 0.000 1.181 44 W HN 0.007 nan 8.180 nan 0.000 0.593 45 S N 0.327 116.149 115.700 0.203 0.000 2.671 45 S HA 0.744 5.168 4.470 -0.078 0.000 0.277 45 S C -1.241 173.411 174.600 0.088 0.000 1.165 45 S CA -1.125 57.138 58.200 0.105 0.000 0.822 45 S CB 1.426 64.652 63.200 0.044 0.000 1.150 45 S HN 0.306 nan 8.310 nan 0.000 0.479 46 I N 1.962 122.553 120.570 0.035 0.000 2.362 46 I HA 0.325 4.448 4.170 -0.078 0.000 0.289 46 I C 0.418 176.525 176.117 -0.016 0.000 0.994 46 I CA -0.587 60.714 61.300 0.001 0.000 1.158 46 I CB 2.047 40.025 38.000 -0.037 0.000 1.315 46 I HN 0.767 nan 8.210 nan 0.000 0.451 47 S N 2.940 118.625 115.700 -0.025 0.000 2.501 47 S HA 0.067 4.490 4.470 -0.078 0.000 0.220 47 S C 0.097 174.685 174.600 -0.021 0.000 0.997 47 S CA 0.306 58.492 58.200 -0.023 0.000 0.919 47 S CB -0.099 63.086 63.200 -0.025 0.000 0.778 47 S HN 0.726 nan 8.310 nan 0.000 0.523 48 D N -1.192 119.179 120.400 -0.048 0.000 2.685 48 D HA 0.373 4.966 4.640 -0.078 0.000 0.236 48 D C -1.952 174.297 176.300 -0.085 0.000 1.233 48 D CA -0.468 53.521 54.000 -0.019 0.000 0.760 48 D CB 1.889 42.731 40.800 0.070 0.000 1.410 48 D HN 0.048 nan 8.370 nan 0.000 0.439 49 C N 3.773 123.064 119.300 -0.015 0.000 2.832 49 C HA 0.711 5.125 4.460 -0.078 0.000 0.383 49 C C -1.649 173.388 174.990 0.077 0.000 1.046 49 C CA -0.532 58.465 59.018 -0.035 0.000 1.242 49 C CB 0.609 28.290 27.740 -0.099 0.000 1.693 49 C HN 0.502 nan 8.230 nan 0.000 0.497 50 R N 4.487 125.092 120.500 0.176 0.000 2.534 50 R HA 0.784 5.078 4.340 -0.078 0.000 0.301 50 R C -1.445 174.969 176.300 0.190 0.000 0.961 50 R CA -0.560 55.643 56.100 0.173 0.000 0.871 50 R CB 2.016 32.437 30.300 0.202 0.000 1.170 50 R HN 0.559 nan 8.270 nan 0.000 0.446 51 V N 2.384 122.369 119.914 0.118 0.000 2.577 51 V HA 0.183 4.257 4.120 -0.078 0.000 0.303 51 V C -0.817 175.327 176.094 0.084 0.000 1.042 51 V CA -0.789 61.589 62.300 0.130 0.000 0.872 51 V CB 2.221 34.028 31.823 -0.026 0.000 0.998 51 V HN 0.576 nan 8.190 nan 0.000 0.423 52 D N 4.420 124.916 120.400 0.159 0.000 2.462 52 D HA 0.251 4.845 4.640 -0.078 0.000 0.249 52 D C -0.457 175.863 176.300 0.032 0.000 1.117 52 D CA -0.432 53.613 54.000 0.075 0.000 0.900 52 D CB 1.432 42.283 40.800 0.086 0.000 1.039 52 D HN 0.350 nan 8.370 nan 0.000 0.516 53 L N 5.712 126.832 121.223 -0.171 0.000 2.415 53 L HA 0.265 4.558 4.340 -0.078 0.000 0.269 53 L C 0.006 176.733 176.870 -0.238 0.000 1.244 53 L CA 0.458 55.032 54.840 -0.443 0.000 1.113 53 L CB -0.913 40.892 42.059 -0.423 0.000 1.352 53 L HN 0.469 nan 8.230 nan 0.000 0.433 54 R N 2.259 122.674 120.500 -0.143 0.000 2.709 54 R HA 0.540 4.833 4.340 -0.078 0.000 0.270 54 R C -3.072 173.280 176.300 0.087 0.000 1.038 54 R CA -1.843 54.249 56.100 -0.013 0.000 0.872 54 R CB 0.278 30.582 30.300 0.007 0.000 1.259 54 R HN -0.031 nan 8.270 nan 0.000 0.473 55 P HA 0.089 nan 4.420 nan 0.000 0.263 55 P C 0.515 177.814 177.300 -0.002 0.000 1.195 55 P CA 1.772 64.990 63.100 0.198 0.000 0.762 55 P CB 0.837 32.692 31.700 0.259 0.000 0.799 56 G N 2.234 110.847 108.800 -0.312 0.000 2.175 56 G HA2 -0.157 3.756 3.960 -0.078 0.000 0.244 56 G HA3 -0.157 3.756 3.960 -0.078 0.000 0.244 56 G C 0.581 175.293 174.900 -0.314 0.000 0.982 56 G CA -0.239 44.306 45.100 -0.925 0.000 0.641 56 G HN 0.869 nan 8.290 nan 0.000 0.527 57 G N -0.130 108.657 108.800 -0.021 0.000 2.444 57 G HA2 0.526 4.440 3.960 -0.078 0.000 0.268 57 G HA3 0.526 4.440 3.960 -0.078 0.000 0.268 57 G C -0.084 174.912 174.900 0.159 0.000 1.203 57 G CA 0.370 45.533 45.100 0.106 0.000 0.835 57 G HN 0.553 nan 8.290 nan 0.000 0.543 58 E N 1.024 121.288 120.200 0.106 0.000 2.354 58 E HA 0.250 4.554 4.350 -0.078 0.000 0.269 58 E C -1.124 175.562 176.600 0.144 0.000 1.036 58 E CA -0.510 55.939 56.400 0.081 0.000 0.876 58 E CB 0.630 30.364 29.700 0.056 0.000 1.009 58 E HN 0.343 nan 8.360 nan 0.000 0.416 59 F N 6.620 126.432 119.950 -0.230 0.000 2.434 59 F HA 0.274 4.755 4.527 -0.077 0.000 0.367 59 F C -1.716 173.980 175.800 -0.172 0.000 1.093 59 F CA -1.076 56.705 58.000 -0.365 0.000 1.085 59 F CB 0.689 39.114 39.000 -0.957 0.000 1.322 59 F HN 0.531 nan 8.300 nan 0.000 0.452 60 Y N 5.665 125.940 120.300 -0.042 0.000 2.352 60 Y HA 0.588 5.091 4.550 -0.079 0.000 0.339 60 Y C -0.729 175.042 175.900 -0.216 0.000 0.992 60 Y CA -0.401 57.605 58.100 -0.157 0.000 1.100 60 Y CB 1.652 40.075 38.460 -0.062 0.000 1.192 60 Y HN 0.568 nan 8.280 nan 0.000 0.458 61 T N 3.241 117.265 114.554 -0.883 0.000 2.923 61 T HA 0.779 5.082 4.350 -0.078 0.000 0.311 61 T C -1.492 172.771 174.700 -0.728 0.000 1.183 61 T CA -0.741 60.924 62.100 -0.724 0.000 1.020 61 T CB 1.129 69.670 68.868 -0.545 0.000 1.165 61 T HN 0.500 nan 8.240 nan 0.000 0.482 65 D N 3.751 123.775 120.400 -0.628 0.000 2.423 65 D HA 0.318 4.912 4.640 -0.078 0.000 0.255 65 D C -1.557 174.312 176.300 -0.719 0.000 1.174 65 D CA -1.431 51.714 54.000 -1.425 0.000 1.008 65 D CB 0.468 40.469 40.800 -1.332 0.000 1.101 65 D HN 0.316 nan 8.370 nan 0.000 0.516 66 P HA -0.140 nan 4.420 nan 0.000 0.225 66 P C 0.508 177.693 177.300 -0.191 0.000 1.148 66 P CA 1.091 64.018 63.100 -0.288 0.000 0.779 66 P CB 0.172 31.767 31.700 -0.175 0.000 0.780 67 E N -0.905 119.175 120.200 -0.199 0.000 2.427 67 E HA 0.122 4.425 4.350 -0.078 0.000 0.196 67 E C 1.362 177.893 176.600 -0.116 0.000 1.028 67 E CA 0.544 56.874 56.400 -0.117 0.000 0.864 67 E CB -0.361 29.293 29.700 -0.076 0.000 0.813 67 E HN 0.282 nan 8.360 nan 0.000 0.514 68 G N 1.270 109.978 108.800 -0.154 0.000 2.176 68 G HA2 -0.211 3.703 3.960 -0.078 0.000 0.232 68 G HA3 -0.211 3.703 3.960 -0.078 0.000 0.232 68 G C -0.051 174.757 174.900 -0.153 0.000 0.986 68 G CA -0.329 44.691 45.100 -0.134 0.000 0.643 68 G HN 0.132 nan 8.290 nan 0.000 0.522 69 N N 1.138 119.736 118.700 -0.170 0.000 2.520 69 N HA 0.364 5.057 4.740 -0.078 0.000 0.273 69 N C 0.040 175.320 175.510 -0.383 0.000 1.155 69 N CA 0.367 53.241 53.050 -0.294 0.000 0.967 69 N CB 0.877 39.195 38.487 -0.281 0.000 1.092 69 N HN 0.406 nan 8.380 nan 0.000 0.457 70 K N 1.587 121.681 120.400 -0.509 0.000 2.159 70 K HA 0.425 4.698 4.320 -0.078 0.000 0.266 70 K C -0.915 175.330 176.600 -0.592 0.000 0.975 70 K CA -0.397 55.680 56.287 -0.350 0.000 0.865 70 K CB 1.059 33.442 32.500 -0.194 0.000 1.087 70 K HN 0.358 nan 8.250 nan 0.000 0.446 71 F N 3.853 123.793 119.950 -0.016 0.000 2.513 71 F HA 0.244 4.724 4.527 -0.078 0.000 0.358 71 F C -2.033 173.742 175.800 -0.041 0.000 1.118 71 F CA -2.422 55.579 58.000 0.002 0.000 1.037 71 F CB 1.385 40.419 39.000 0.058 0.000 1.276 71 F HN 0.281 nan 8.300 nan 0.000 0.446 72 P HA 0.142 nan 4.420 nan 0.000 0.271 72 P C -1.098 176.192 177.300 -0.016 0.000 1.226 72 P CA -0.193 62.893 63.100 -0.023 0.000 0.765 72 P CB 0.922 32.679 31.700 0.095 0.000 0.835 73 N N 1.035 119.633 118.700 -0.170 0.000 2.321 73 N HA 0.429 5.123 4.740 -0.078 0.000 0.299 73 N C -0.825 174.607 175.510 -0.130 0.000 1.048 73 N CA -0.583 52.392 53.050 -0.125 0.000 0.836 73 N CB 1.610 39.992 38.487 -0.175 0.000 1.269 73 N HN 0.208 nan 8.380 nan 0.000 0.486 74 S N 0.561 116.249 115.700 -0.020 0.000 2.605 74 S HA 0.846 5.269 4.470 -0.078 0.000 0.308 74 S C -0.452 174.144 174.600 -0.007 0.000 1.113 74 S CA -0.582 57.640 58.200 0.037 0.000 1.049 74 S CB 0.363 63.633 63.200 0.116 0.000 1.001 74 S HN 0.682 nan 8.310 nan 0.000 0.480 75 G N 1.202 109.976 108.800 -0.044 0.000 2.949 75 G HA2 0.676 4.590 3.960 -0.078 0.000 0.285 75 G HA3 0.676 4.590 3.960 -0.078 0.000 0.285 75 G C -1.478 173.421 174.900 -0.003 0.000 1.395 75 G CA -0.560 44.541 45.100 0.002 0.000 0.901 75 G HN 0.896 nan 8.290 nan 0.000 0.519 76 C N -0.343 118.975 119.300 0.030 0.000 2.535 76 C HA 0.756 5.169 4.460 -0.078 0.000 0.319 76 C C -1.039 173.977 174.990 0.042 0.000 1.171 76 C CA -1.198 57.824 59.018 0.007 0.000 1.394 76 C CB -0.201 27.585 27.740 0.077 0.000 1.990 76 C HN 0.450 nan 8.230 nan 0.000 0.466 77 F N 5.105 125.170 119.950 0.193 0.000 2.429 77 F HA 0.379 4.860 4.527 -0.076 0.000 0.348 77 F C 1.060 176.996 175.800 0.228 0.000 1.109 77 F CA -0.071 58.062 58.000 0.223 0.000 1.232 77 F CB 0.745 39.812 39.000 0.112 0.000 1.157 77 F HN 0.505 nan 8.300 nan 0.000 0.564 78 L N 0.427 121.924 121.223 0.456 0.000 2.577 78 L HA 0.284 4.578 4.340 -0.078 0.000 0.225 78 L C 0.114 177.168 176.870 0.305 0.000 1.053 78 L CA 0.257 55.323 54.840 0.378 0.000 0.866 78 L CB 0.409 42.636 42.059 0.279 0.000 1.132 78 L HN 0.556 nan 8.230 nan 0.000 0.486 79 E N 0.485 120.864 120.200 0.297 0.000 2.321 79 E HA 0.447 4.750 4.350 -0.078 0.000 0.278 79 E C -1.702 175.046 176.600 0.247 0.000 0.902 79 E CA -0.357 56.179 56.400 0.227 0.000 0.758 79 E CB 2.949 32.753 29.700 0.174 0.000 1.213 79 E HN -0.215 nan 8.360 nan 0.000 0.426 80 V N 3.717 123.747 119.914 0.195 0.000 2.385 80 V HA 0.296 4.369 4.120 -0.078 0.000 0.277 80 V C -0.672 175.522 176.094 0.167 0.000 1.012 80 V CA -0.582 61.854 62.300 0.226 0.000 0.832 80 V CB 1.525 33.419 31.823 0.118 0.000 1.028 80 V HN 0.703 nan 8.190 nan 0.000 0.436 81 T N 2.876 117.514 114.554 0.140 0.000 2.874 81 T HA 0.258 4.562 4.350 -0.078 0.000 0.321 81 T C -0.262 174.224 174.700 -0.356 0.000 1.075 81 T CA -0.504 61.567 62.100 -0.049 0.000 0.966 81 T CB 0.381 69.236 68.868 -0.022 0.000 1.001 81 T HN 0.540 nan 8.240 nan 0.000 0.476 82 D N 3.495 123.619 120.400 -0.461 0.000 2.772 82 D HA -0.066 4.527 4.640 -0.078 0.000 0.227 82 D C 1.010 176.595 176.300 -1.191 0.000 1.114 82 D CA 0.877 54.273 54.000 -1.005 0.000 0.832 82 D CB 0.219 40.716 40.800 -0.505 0.000 1.154 82 D HN 0.664 nan 8.370 nan 0.000 0.514 83 E N 0.135 119.083 120.200 -2.085 0.000 2.805 83 E HA -0.354 3.950 4.350 -0.078 0.000 0.266 83 E C 0.820 177.177 176.600 -0.405 0.000 1.092 83 E CA 1.105 56.965 56.400 -0.900 0.000 0.781 83 E CB -0.423 28.989 29.700 -0.480 0.000 1.379 83 E HN 0.322 nan 8.360 nan 0.000 0.433 84 K N 0.566 120.713 120.400 -0.422 0.000 2.757 84 K HA 0.252 4.525 4.320 -0.078 0.000 0.201 84 K C -0.122 176.500 176.600 0.036 0.000 1.495 84 K CA 0.607 56.818 56.287 -0.127 0.000 1.090 84 K CB 0.907 33.320 32.500 -0.145 0.000 1.796 84 K HN 0.039 nan 8.250 nan 0.000 0.523 85 R N 0.534 121.088 120.500 0.090 0.000 2.548 85 R HA 0.474 4.768 4.340 -0.078 0.000 0.280 85 R C -2.023 174.509 176.300 0.388 0.000 1.061 85 R CA -0.774 55.454 56.100 0.213 0.000 0.915 85 R CB 1.299 31.665 30.300 0.109 0.000 1.210 85 R HN 0.136 nan 8.270 nan 0.000 0.442 86 L N 5.940 127.407 121.223 0.406 0.000 2.381 86 L HA 0.620 4.914 4.340 -0.078 0.000 0.274 86 L C -1.528 175.547 176.870 0.342 0.000 0.988 86 L CA -0.394 54.712 54.840 0.443 0.000 0.824 86 L CB 1.820 44.148 42.059 0.449 0.000 1.263 86 L HN 0.625 nan 8.230 nan 0.000 0.410 87 I N 4.685 125.478 120.570 0.372 0.000 2.499 87 I HA 0.491 4.615 4.170 -0.078 0.000 0.288 87 I C -1.430 174.945 176.117 0.429 0.000 1.048 87 I CA -0.485 60.946 61.300 0.219 0.000 1.062 87 I CB 1.581 39.668 38.000 0.143 0.000 1.238 87 I HN 0.776 nan 8.210 nan 0.000 0.426 88 W N 4.364 125.821 121.300 0.261 0.000 3.031 88 W HA 0.835 5.449 4.660 -0.077 0.000 0.337 88 W C -1.201 175.406 176.519 0.147 0.000 1.187 88 W CA -1.050 56.398 57.345 0.173 0.000 1.166 88 W CB 1.183 30.690 29.460 0.079 0.000 1.437 88 W HN 0.370 nan 8.180 nan 0.000 0.551 89 T N 0.268 115.013 114.554 0.318 0.000 2.903 89 T HA 0.390 4.693 4.350 -0.078 0.000 0.299 89 T C 0.377 175.203 174.700 0.211 0.000 1.093 89 T CA -0.095 62.122 62.100 0.195 0.000 1.002 89 T CB 1.505 70.448 68.868 0.126 0.000 1.127 89 T HN 0.822 nan 8.240 nan 0.000 0.488 90 S N 1.648 117.443 115.700 0.158 0.000 2.540 90 S HA 0.311 4.735 4.470 -0.078 0.000 0.218 90 S C 1.843 176.492 174.600 0.081 0.000 0.977 90 S CA 0.280 58.550 58.200 0.116 0.000 0.918 90 S CB 0.085 63.347 63.200 0.104 0.000 0.806 90 S HN 0.781 nan 8.310 nan 0.000 0.496 91 A N 1.180 124.047 122.820 0.079 0.000 2.123 91 A HA 0.511 4.785 4.320 -0.078 0.000 0.214 91 A C 0.689 178.319 177.584 0.077 0.000 1.152 91 A CA 0.314 52.390 52.037 0.064 0.000 0.728 91 A CB -0.182 18.849 19.000 0.053 0.000 0.814 91 A HN 0.563 nan 8.150 nan 0.000 0.464 92 L N -0.613 120.669 121.223 0.098 0.000 2.350 92 L HA 0.602 4.895 4.340 -0.078 0.000 0.260 92 L C -0.078 176.849 176.870 0.094 0.000 1.015 92 L CA -1.126 53.781 54.840 0.112 0.000 0.821 92 L CB 2.143 44.303 42.059 0.169 0.000 1.370 92 L HN 0.130 nan 8.230 nan 0.000 0.416 93 V N -1.712 118.250 119.914 0.080 0.000 3.417 93 V HA 0.503 4.576 4.120 -0.078 0.000 0.297 93 V C 0.007 176.119 176.094 0.029 0.000 1.271 93 V CA -1.132 61.199 62.300 0.052 0.000 1.012 93 V CB 1.252 33.102 31.823 0.046 0.000 1.241 93 V HN 0.736 nan 8.190 nan 0.000 0.477 94 K N 0.563 120.968 120.400 0.009 0.000 2.550 94 K HA -0.049 4.224 4.320 -0.078 0.000 0.280 94 K C 0.546 177.123 176.600 -0.039 0.000 0.987 94 K CA 1.638 57.911 56.287 -0.023 0.000 1.048 94 K CB -0.742 31.749 32.500 -0.016 0.000 0.879 94 K HN 0.912 nan 8.250 nan 0.000 0.491 95 N N 2.556 121.180 118.700 -0.126 0.000 2.741 95 N HA -0.250 4.444 4.740 -0.078 0.000 0.251 95 N C -1.022 174.491 175.510 0.005 0.000 1.112 95 N CA 0.778 53.750 53.050 -0.130 0.000 0.750 95 N CB -1.088 37.392 38.487 -0.012 0.000 1.119 95 N HN 0.738 nan 8.380 nan 0.000 0.561 96 Y N -3.240 117.099 120.300 0.064 0.000 4.569 96 Y HA -0.285 4.219 4.550 -0.077 0.000 0.237 96 Y C 0.958 176.887 175.900 0.048 0.000 1.090 96 Y CA 0.998 59.134 58.100 0.060 0.000 2.052 96 Y CB -1.964 36.531 38.460 0.058 0.000 1.621 96 Y HN 0.362 nan 8.280 nan 0.000 0.682 97 R N 2.045 122.639 120.500 0.157 0.000 2.491 97 R HA 0.260 4.553 4.340 -0.078 0.000 0.283 97 R C -2.474 173.883 176.300 0.095 0.000 1.072 97 R CA -1.321 54.843 56.100 0.107 0.000 1.048 97 R CB 0.536 30.878 30.300 0.069 0.000 0.983 97 R HN -0.135 nan 8.270 nan 0.000 0.450 98 P HA -0.026 nan 4.420 nan 0.000 0.265 98 P C -1.088 176.246 177.300 0.057 0.000 1.193 98 P CA 0.254 63.394 63.100 0.065 0.000 0.765 98 P CB 1.014 32.744 31.700 0.051 0.000 0.823 99 A N 3.353 126.207 122.820 0.056 0.000 2.366 99 A HA 0.344 4.617 4.320 -0.078 0.000 0.249 99 A C 0.211 177.820 177.584 0.042 0.000 1.084 99 A CA -0.436 51.632 52.037 0.050 0.000 0.794 99 A CB -0.113 18.918 19.000 0.052 0.000 1.034 99 A HN 0.500 nan 8.150 nan 0.000 0.491 100 V N 1.371 121.309 119.914 0.040 0.000 2.479 100 V HA 0.439 4.513 4.120 -0.078 0.000 0.281 100 V C -1.170 174.945 176.094 0.034 0.000 1.031 100 V CA -1.331 60.989 62.300 0.034 0.000 1.038 100 V CB -0.508 31.334 31.823 0.033 0.000 0.981 100 V HN 0.898 nan 8.190 nan 0.000 0.478 116 A N 2.682 125.270 122.820 -0.387 0.000 2.292 116 A HA 0.849 5.123 4.320 -0.078 0.000 0.319 116 A C -0.428 176.864 177.584 -0.488 0.000 1.206 116 A CA -0.567 51.185 52.037 -0.475 0.000 0.835 116 A CB 0.830 19.324 19.000 -0.844 0.000 1.164 116 A HN 0.686 nan 8.150 nan 0.000 0.505 117 V N 4.539 124.307 119.914 -0.244 0.000 2.444 117 V HA 0.361 4.434 4.120 -0.078 0.000 0.294 117 V C -0.737 175.305 176.094 -0.086 0.000 1.022 117 V CA -0.452 61.765 62.300 -0.139 0.000 0.850 117 V CB 1.317 33.095 31.823 -0.075 0.000 0.992 117 V HN 0.711 nan 8.190 nan 0.000 0.426 118 I N 4.402 124.955 120.570 -0.029 0.000 2.389 118 I HA 0.531 4.654 4.170 -0.078 0.000 0.288 118 I C 0.127 176.259 176.117 0.024 0.000 0.999 118 I CA -0.544 60.752 61.300 -0.007 0.000 1.129 118 I CB 1.683 39.798 38.000 0.193 0.000 1.288 118 I HN 0.660 nan 8.210 nan 0.000 0.444 119 E N 6.534 126.688 120.200 -0.078 0.000 2.199 119 E HA 0.671 4.974 4.350 -0.078 0.000 0.269 119 E C -1.106 175.484 176.600 -0.016 0.000 0.899 119 E CA -0.736 55.657 56.400 -0.011 0.000 0.772 119 E CB 2.977 32.664 29.700 -0.022 0.000 1.155 119 E HN 0.402 nan 8.360 nan 0.000 0.408 120 L N 2.090 123.350 121.223 0.061 0.000 2.342 120 L HA 0.503 4.796 4.340 -0.078 0.000 0.271 120 L C -0.480 176.419 176.870 0.048 0.000 1.008 120 L CA -0.725 54.167 54.840 0.086 0.000 0.818 120 L CB 1.965 44.123 42.059 0.166 0.000 1.296 120 L HN 0.454 nan 8.230 nan 0.000 0.427 121 Q N 3.915 123.745 119.800 0.050 0.000 2.263 121 Q HA 0.408 4.701 4.340 -0.078 0.000 0.262 121 Q C -2.689 173.331 176.000 0.033 0.000 0.984 121 Q CA -1.634 54.186 55.803 0.028 0.000 0.813 121 Q CB 3.184 31.935 28.738 0.022 0.000 1.299 121 Q HN 0.245 nan 8.270 nan 0.000 0.428 122 P HA 0.062 nan 4.420 nan 0.000 0.271 122 P C -0.646 176.664 177.300 0.017 0.000 1.218 122 P CA 0.184 63.296 63.100 0.020 0.000 0.780 122 P CB 1.310 33.014 31.700 0.007 0.000 0.901 123 T N -2.540 112.026 114.554 0.020 0.000 2.858 123 T HA 0.315 4.619 4.350 -0.078 0.000 0.285 123 T C 1.388 176.096 174.700 0.012 0.000 1.052 123 T CA -0.154 61.956 62.100 0.017 0.000 1.009 123 T CB 0.551 69.432 68.868 0.022 0.000 1.241 123 T HN 0.316 nan 8.240 nan 0.000 0.542 124 S N 0.189 115.895 115.700 0.010 0.000 2.447 124 S HA -0.064 4.359 4.470 -0.078 0.000 0.233 124 S C 1.786 176.391 174.600 0.008 0.000 1.006 124 S CA 1.074 59.279 58.200 0.008 0.000 0.957 124 S CB -0.822 62.383 63.200 0.007 0.000 0.773 124 S HN 1.014 nan 8.310 nan 0.000 0.507 125 S N -0.646 115.060 115.700 0.010 0.000 2.540 125 S HA 0.670 5.093 4.470 -0.078 0.000 0.222 125 S C 0.894 175.500 174.600 0.010 0.000 1.008 125 S CA 0.133 58.338 58.200 0.009 0.000 0.939 125 S CB 0.652 63.857 63.200 0.009 0.000 0.865 125 S HN 0.859 nan 8.310 nan 0.000 0.499 126 G N 0.494 109.303 108.800 0.014 0.000 2.649 126 G HA2 0.419 4.332 3.960 -0.078 0.000 0.078 126 G HA3 0.419 4.332 3.960 -0.078 0.000 0.078 126 G C -1.478 173.439 174.900 0.028 0.000 1.110 126 G CA 0.060 45.170 45.100 0.017 0.000 1.269 126 G HN 0.327 nan 8.290 nan 0.000 0.581 127 T N 0.465 115.043 114.554 0.040 0.000 2.916 127 T HA 0.613 4.916 4.350 -0.078 0.000 0.298 127 T C -0.623 174.128 174.700 0.084 0.000 1.031 127 T CA -0.554 61.584 62.100 0.063 0.000 0.993 127 T CB 2.400 71.318 68.868 0.083 0.000 1.045 127 T HN 0.609 nan 8.240 nan 0.000 0.454 128 R N 2.230 122.782 120.500 0.087 0.000 2.221 128 R HA 0.419 4.712 4.340 -0.078 0.000 0.327 128 R C -1.414 174.975 176.300 0.149 0.000 1.033 128 R CA -0.580 55.580 56.100 0.101 0.000 0.887 128 R CB 0.394 30.733 30.300 0.064 0.000 1.057 128 R HN 0.715 nan 8.270 nan 0.000 0.455 129 Y N 3.207 123.536 120.300 0.049 0.000 2.331 129 Y HA 0.360 4.863 4.550 -0.078 0.000 0.338 129 Y C -1.217 174.734 175.900 0.084 0.000 0.992 129 Y CA -0.284 57.859 58.100 0.072 0.000 1.121 129 Y CB 1.826 40.320 38.460 0.057 0.000 1.184 129 Y HN 0.530 nan 8.280 nan 0.000 0.469 130 T N 6.008 120.326 114.554 -0.393 0.000 2.840 130 T HA 0.774 5.077 4.350 -0.078 0.000 0.287 130 T C -1.092 173.361 174.700 -0.413 0.000 0.991 130 T CA -0.579 61.376 62.100 -0.241 0.000 0.964 130 T CB 0.971 69.785 68.868 -0.089 0.000 0.954 130 T HN 0.778 nan 8.240 nan 0.000 0.438 131 A N 1.777 124.502 122.820 -0.157 0.000 2.330 131 A HA 0.725 4.998 4.320 -0.078 0.000 0.313 131 A C -0.367 177.273 177.584 0.092 0.000 1.124 131 A CA -0.731 51.333 52.037 0.045 0.000 0.774 131 A CB 0.891 20.197 19.000 0.510 0.000 1.198 131 A HN 0.958 nan 8.150 nan 0.000 0.465 132 C N 2.874 122.187 119.300 0.021 0.000 2.441 132 C HA 0.869 5.282 4.460 -0.078 0.000 0.318 132 C C 0.536 175.445 174.990 -0.135 0.000 1.222 132 C CA 0.337 59.320 59.018 -0.059 0.000 1.474 132 C CB 0.190 27.889 27.740 -0.069 0.000 2.125 132 C HN 1.296 nan 8.230 nan 0.000 0.479 136 N N -0.259 118.495 118.700 0.090 0.000 2.415 136 N HA -0.008 4.685 4.740 -0.078 0.000 0.176 136 N C -0.064 175.464 175.510 0.030 0.000 1.042 136 N CA 0.944 54.017 53.050 0.039 0.000 0.902 136 N CB 1.001 39.504 38.487 0.026 0.000 0.986 136 N HN 0.549 nan 8.380 nan 0.000 0.447 137 T N -3.596 110.979 114.554 0.034 0.000 2.868 137 T HA 0.318 4.621 4.350 -0.078 0.000 0.306 137 T C -2.631 172.057 174.700 -0.021 0.000 1.224 137 T CA -1.494 60.608 62.100 0.003 0.000 1.012 137 T CB 2.303 71.169 68.868 -0.005 0.000 1.221 137 T HN -0.363 nan 8.240 nan 0.000 0.499 138 P HA 0.047 nan 4.420 nan 0.000 0.217 138 P C 1.823 179.074 177.300 -0.082 0.000 1.150 138 P CA 1.346 64.410 63.100 -0.060 0.000 0.832 138 P CB -0.325 31.348 31.700 -0.045 0.000 0.787 139 G N -0.301 108.463 108.800 -0.060 0.000 2.422 139 G HA2 -0.257 3.657 3.960 -0.078 0.000 0.218 139 G HA3 -0.257 3.657 3.960 -0.078 0.000 0.218 139 G C 1.612 176.461 174.900 -0.085 0.000 1.146 139 G CA 0.525 45.588 45.100 -0.061 0.000 0.769 139 G HN 0.253 nan 8.290 nan 0.000 0.547 140 Q N -0.332 119.414 119.800 -0.089 0.000 2.123 140 Q HA 0.003 4.296 4.340 -0.078 0.000 0.199 140 Q C 2.611 178.421 176.000 -0.318 0.000 0.966 140 Q CA 0.556 56.290 55.803 -0.116 0.000 0.845 140 Q CB -0.193 28.532 28.738 -0.022 0.000 0.907 140 Q HN 0.466 nan 8.270 nan 0.000 0.439 141 R N 1.142 121.392 120.500 -0.416 0.000 2.073 141 R HA -0.170 4.123 4.340 -0.078 0.000 0.234 141 R C 2.118 178.178 176.300 -0.401 0.000 1.134 141 R CA 1.595 57.272 56.100 -0.706 0.000 0.952 141 R CB 0.025 30.096 30.300 -0.382 0.000 0.850 141 R HN -0.076 nan 8.270 nan 0.000 0.433 142 K N 0.840 121.104 120.400 -0.226 0.000 2.057 142 K HA -0.152 4.121 4.320 -0.078 0.000 0.207 142 K C 2.012 178.550 176.600 -0.102 0.000 1.049 142 K CA 1.197 57.401 56.287 -0.139 0.000 0.931 142 K CB -0.590 31.854 32.500 -0.094 0.000 0.714 142 K HN 0.174 nan 8.250 nan 0.000 0.440 143 L N 0.415 121.578 121.223 -0.100 0.000 2.046 143 L HA -0.160 4.133 4.340 -0.078 0.000 0.208 143 L C 2.157 179.029 176.870 0.005 0.000 1.077 143 L CA 2.071 56.882 54.840 -0.049 0.000 0.747 143 L CB -0.737 41.289 42.059 -0.055 0.000 0.896 143 L HN 0.478 nan 8.230 nan 0.000 0.432 144 H N -1.049 117.918 119.070 -0.171 0.000 2.387 144 H HA -0.141 4.368 4.556 -0.078 0.000 0.299 144 H C 2.013 177.317 175.328 -0.040 0.000 1.090 144 H CA 1.339 57.325 56.048 -0.104 0.000 1.332 144 H CB 0.372 30.006 29.762 -0.214 0.000 1.386 144 H HN 0.514 nan 8.280 nan 0.000 0.516 145 E N 0.432 120.627 120.200 -0.009 0.000 2.077 145 E HA -0.106 4.198 4.350 -0.078 0.000 0.193 145 E C 0.561 177.183 176.600 0.037 0.000 0.989 145 E CA 0.677 57.072 56.400 -0.008 0.000 0.800 145 E CB 0.152 29.814 29.700 -0.063 0.000 0.746 145 E HN 0.615 nan 8.360 nan 0.000 0.452 149 F N 0.752 120.662 119.950 -0.066 0.000 2.051 149 F HA -0.067 4.414 4.527 -0.077 0.000 0.296 149 F C 2.323 178.068 175.800 -0.092 0.000 1.122 149 F CA 2.277 60.136 58.000 -0.236 0.000 1.201 149 F CB -0.020 38.570 39.000 -0.684 0.000 0.978 149 F HN 0.323 nan 8.300 nan 0.000 0.472 150 H N 0.489 119.521 119.070 -0.064 0.000 2.290 150 H HA -0.217 4.293 4.556 -0.077 0.000 0.298 150 H C 2.244 177.504 175.328 -0.114 0.000 1.087 150 H CA 2.283 58.263 56.048 -0.114 0.000 1.291 150 H CB -0.567 29.226 29.762 0.052 0.000 1.369 150 H HN 0.580 nan 8.280 nan 0.000 0.492 151 E N -0.335 119.948 120.200 0.138 0.000 2.047 151 E HA -0.106 4.198 4.350 -0.078 0.000 0.191 151 E C 2.454 179.035 176.600 -0.031 0.000 0.987 151 E CA 0.935 57.381 56.400 0.078 0.000 0.799 151 E CB -0.355 29.393 29.700 0.081 0.000 0.752 151 E HN 0.562 nan 8.360 nan 0.000 0.449 152 G N 0.510 109.285 108.800 -0.042 0.000 2.480 152 G HA2 -0.278 3.636 3.960 -0.078 0.000 0.216 152 G HA3 -0.278 3.636 3.960 -0.078 0.000 0.216 152 G C 1.020 175.860 174.900 -0.100 0.000 1.200 152 G CA 0.907 45.960 45.100 -0.079 0.000 0.782 152 G HN 0.345 nan 8.290 nan 0.000 0.554 153 W N 1.255 122.287 121.300 -0.447 0.000 2.363 153 W HA 0.091 4.706 4.660 -0.076 0.000 0.296 153 W C 2.797 179.128 176.519 -0.313 0.000 1.212 153 W CA 1.030 58.112 57.345 -0.437 0.000 1.260 153 W CB -0.825 28.175 29.460 -0.767 0.000 1.131 153 W HN 0.219 nan 8.180 nan 0.000 0.530 154 G N -0.938 107.781 108.800 -0.136 0.000 2.418 154 G HA2 -0.251 3.662 3.960 -0.078 0.000 0.217 154 G HA3 -0.251 3.662 3.960 -0.078 0.000 0.217 154 G C 1.478 176.321 174.900 -0.095 0.000 1.158 154 G CA 1.720 46.729 45.100 -0.152 0.000 0.771 154 G HN 0.220 nan 8.290 nan 0.000 0.545 155 T N 1.033 115.541 114.554 -0.077 0.000 2.821 155 T HA -0.141 4.163 4.350 -0.078 0.000 0.267 155 T C 2.831 177.507 174.700 -0.040 0.000 1.046 155 T CA 2.124 64.193 62.100 -0.052 0.000 1.139 155 T CB -0.554 68.287 68.868 -0.045 0.000 0.871 155 T HN 0.596 nan 8.240 nan 0.000 0.454 156 T N 1.209 115.728 114.554 -0.059 0.000 2.788 156 T HA -0.047 4.257 4.350 -0.078 0.000 0.268 156 T C 1.924 176.680 174.700 0.095 0.000 1.044 156 T CA 0.619 62.748 62.100 0.050 0.000 1.139 156 T CB -0.436 68.394 68.868 -0.065 0.000 0.867 156 T HN 0.190 nan 8.240 nan 0.000 0.454 157 I N 2.134 122.653 120.570 -0.085 0.000 2.315 157 I HA -0.082 4.041 4.170 -0.078 0.000 0.248 157 I C 2.668 178.651 176.117 -0.222 0.000 1.117 157 I CA 1.191 62.324 61.300 -0.279 0.000 1.404 157 I CB -1.933 35.858 38.000 -0.348 0.000 1.071 157 I HN 0.331 nan 8.210 nan 0.000 0.419 158 T N 0.758 115.240 114.554 -0.120 0.000 2.777 158 T HA -0.183 4.121 4.350 -0.078 0.000 0.266 158 T C 1.908 176.566 174.700 -0.070 0.000 1.040 158 T CA 1.227 63.275 62.100 -0.087 0.000 1.141 158 T CB -0.153 68.686 68.868 -0.048 0.000 0.868 158 T HN 0.413 nan 8.240 nan 0.000 0.444 159 Q N 0.152 119.939 119.800 -0.022 0.000 2.119 159 Q HA -0.022 4.272 4.340 -0.078 0.000 0.201 159 Q C 2.304 178.291 176.000 -0.022 0.000 0.972 159 Q CA 0.880 56.703 55.803 0.033 0.000 0.847 159 Q CB -0.307 28.512 28.738 0.135 0.000 0.903 159 Q HN 0.325 nan 8.270 nan 0.000 0.433 160 L N 1.190 122.301 121.223 -0.186 0.000 1.994 160 L HA -0.192 4.102 4.340 -0.078 0.000 0.208 160 L C 2.169 178.819 176.870 -0.368 0.000 1.071 160 L CA 1.978 56.470 54.840 -0.579 0.000 0.745 160 L CB -0.529 40.821 42.059 -1.182 0.000 0.892 160 L HN 0.176 nan 8.230 nan 0.000 0.431 161 E N -0.690 119.344 120.200 -0.278 0.000 2.085 161 E HA -0.309 3.995 4.350 -0.078 0.000 0.194 161 E C 2.126 178.658 176.600 -0.112 0.000 0.994 161 E CA 1.443 57.736 56.400 -0.179 0.000 0.801 161 E CB -0.148 29.468 29.700 -0.140 0.000 0.743 161 E HN 0.699 nan 8.360 nan 0.000 0.453 162 E N 0.133 120.280 120.200 -0.087 0.000 2.077 162 E HA -0.213 4.090 4.350 -0.078 0.000 0.193 162 E C 2.230 178.809 176.600 -0.035 0.000 0.989 162 E CA 0.911 57.284 56.400 -0.045 0.000 0.800 162 E CB -0.063 29.623 29.700 -0.023 0.000 0.746 162 E HN 0.246 nan 8.360 nan 0.000 0.452 163 L N 0.873 122.070 121.223 -0.043 0.000 2.027 163 L HA -0.137 4.156 4.340 -0.078 0.000 0.206 163 L C 2.186 179.040 176.870 -0.027 0.000 1.074 163 L CA 1.566 56.395 54.840 -0.017 0.000 0.745 163 L CB -0.395 41.669 42.059 0.007 0.000 0.898 163 L HN 0.210 nan 8.230 nan 0.000 0.433 164 L N -0.720 120.462 121.223 -0.068 0.000 2.131 164 L HA -0.205 4.089 4.340 -0.078 0.000 0.210 164 L C 2.547 179.404 176.870 -0.021 0.000 1.092 164 L CA 1.271 56.083 54.840 -0.048 0.000 0.759 164 L CB -0.618 41.390 42.059 -0.085 0.000 0.903 164 L HN 0.281 nan 8.230 nan 0.000 0.435 165 K N -0.507 119.876 120.400 -0.027 0.000 2.097 165 K HA -0.137 4.136 4.320 -0.078 0.000 0.205 165 K C 2.118 178.719 176.600 0.002 0.000 1.050 165 K CA 0.894 57.173 56.287 -0.013 0.000 0.938 165 K CB 0.031 32.520 32.500 -0.018 0.000 0.718 165 K HN 0.255 nan 8.250 nan 0.000 0.442 166 Q N 0.187 119.989 119.800 0.003 0.000 2.354 166 Q HA -0.069 4.225 4.340 -0.078 0.000 0.203 166 Q C 1.243 177.258 176.000 0.026 0.000 0.933 166 Q CA 0.955 56.764 55.803 0.012 0.000 0.901 166 Q CB 0.506 29.247 28.738 0.006 0.000 1.007 166 Q HN 0.220 nan 8.270 nan 0.000 0.495 167 E N 0.742 120.962 120.200 0.034 0.000 2.474 167 E HA 0.018 4.322 4.350 -0.078 0.000 0.195 167 E C 1.575 178.231 176.600 0.093 0.000 1.039 167 E CA 0.120 56.561 56.400 0.069 0.000 0.881 167 E CB 0.229 29.968 29.700 0.065 0.000 0.970 167 E HN 0.126 nan 8.360 nan 0.000 0.486 168 K N 0.218 120.651 120.400 0.055 0.000 2.059 168 K HA -0.243 4.030 4.320 -0.078 0.000 0.212 168 K C 1.916 178.549 176.600 0.055 0.000 1.050 168 K CA 1.628 57.942 56.287 0.045 0.000 0.927 168 K CB -0.242 32.273 32.500 0.024 0.000 0.714 168 K HN 0.190 nan 8.250 nan 0.000 0.447 169 A N 0.423 123.282 122.820 0.065 0.000 1.865 169 A HA -0.177 4.097 4.320 -0.078 0.000 0.217 169 A C 1.283 178.918 177.584 0.086 0.000 1.191 169 A CA 1.172 53.248 52.037 0.065 0.000 0.623 169 A CB -0.785 18.257 19.000 0.070 0.000 0.826 169 A HN 0.499 nan 8.150 nan 0.000 0.444 170 Y N 0.000 120.303 120.300 0.005 0.000 2.660 170 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 170 Y CA 0.000 58.104 58.100 0.006 0.000 1.940 170 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 170 Y HN 0.000 nan 8.280 nan 0.000 0.758