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 1hgf_1_D DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGMIDG WYGFRHQNSE GTGQAADLKS TQAAIDQING DATA SEQUENCE KLNRVIEKTN EKFHQIEKEF SEVEGRIQDL EKYVEDTKID LWSYNAELLV DATA SEQUENCE ALENQHTIDL TDSEMNKLFE KTRRQLRENA EEMGNGCFKI YHKcDNAcIE DATA SEQUENCE SIRNGTYDHD VYRDEALNNR FQIKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.890 174.900 -0.017 0.000 0.946 1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 2 L N 0.184 121.366 121.223 -0.069 0.000 2.191 2 L HA -0.186 nan 4.340 nan 0.000 0.212 2 L C 0.973 177.509 176.870 -0.557 0.000 1.103 2 L CA 2.314 56.942 54.840 -0.353 0.000 0.769 2 L CB 0.410 42.130 42.059 -0.564 0.000 0.908 2 L HN -0.118 8.421 8.230 0.022 -0.296 0.438 3 F N -3.122 116.833 119.950 0.009 0.000 2.656 3 F HA 0.055 nan 4.527 nan 0.000 0.291 3 F C 0.878 176.706 175.800 0.047 0.000 1.122 3 F CA 0.469 58.486 58.000 0.029 0.000 1.427 3 F CB 0.618 39.633 39.000 0.026 0.000 1.125 3 F HN -0.311 8.341 8.300 0.239 -0.209 0.583 4 G N -3.059 105.815 108.800 0.125 0.000 2.143 4 G HA2 -0.460 nan 3.960 nan 0.000 0.248 4 G HA3 -0.460 nan 3.960 nan 0.000 0.248 4 G C -0.846 174.077 174.900 0.039 0.000 0.991 4 G CA 0.111 45.263 45.100 0.086 0.000 0.689 4 G HN -0.193 8.466 8.290 0.121 -0.296 0.522 5 A N 1.060 123.801 122.820 -0.130 0.000 1.878 5 A HA 0.246 nan 4.320 nan 0.000 0.215 5 A C -0.210 177.058 177.584 -0.526 0.000 1.310 5 A CA 0.679 52.270 52.037 -0.744 0.000 0.612 5 A CB 0.970 19.612 19.000 -0.597 0.000 0.989 5 A HN -0.251 8.122 8.150 0.003 -0.222 0.472 6 I N -0.511 119.884 120.570 -0.293 0.000 2.683 6 I HA -0.457 nan 4.170 nan 0.000 0.286 6 I C -0.169 175.848 176.117 -0.167 0.000 1.175 6 I CA 1.920 63.090 61.300 -0.215 0.000 1.429 6 I CB -0.114 37.812 38.000 -0.124 0.000 1.371 6 I HN -0.610 7.732 8.210 -0.198 -0.251 0.569 7 A N 4.528 127.249 122.820 -0.165 0.000 2.783 7 A HA -0.340 nan 4.320 nan 0.000 0.292 7 A C -1.119 176.406 177.584 -0.099 0.000 1.495 7 A CA 0.970 52.938 52.037 -0.116 0.000 0.787 7 A CB -1.300 17.648 19.000 -0.087 0.000 1.017 7 A HN 0.553 8.586 8.150 -0.195 0.000 0.516 8 G N -2.094 106.624 108.800 -0.136 0.000 3.341 8 G HA2 0.194 nan 3.960 nan 0.000 0.186 8 G HA3 0.194 nan 3.960 nan 0.000 0.186 8 G C -0.445 174.419 174.900 -0.060 0.000 1.430 8 G CA -0.165 44.887 45.100 -0.080 0.000 0.961 8 G HN -0.220 7.930 8.290 -0.204 0.017 0.767 9 F N -0.359 119.523 119.950 -0.113 0.000 2.604 9 F HA 0.113 nan 4.527 nan 0.000 0.298 9 F C -0.141 175.571 175.800 -0.146 0.000 1.131 9 F CA 0.602 58.517 58.000 -0.142 0.000 1.457 9 F CB 0.691 39.565 39.000 -0.211 0.000 1.095 9 F HN -0.033 8.112 8.300 -0.090 0.100 0.574 10 I N 0.782 121.119 120.570 -0.387 0.000 2.310 10 I HA -0.023 nan 4.170 nan 0.000 0.287 10 I C 0.198 176.200 176.117 -0.192 0.000 1.073 10 I CA -0.779 60.339 61.300 -0.303 0.000 1.216 10 I CB -0.375 37.320 38.000 -0.508 0.000 1.415 10 I HN -0.435 7.403 8.210 -0.537 0.050 0.480 11 E N 8.206 128.353 120.200 -0.088 0.000 2.114 11 E HA -0.389 nan 4.350 nan 0.000 0.199 11 E C -0.915 175.641 176.600 -0.073 0.000 1.008 11 E CA 2.729 59.095 56.400 -0.057 0.000 0.810 11 E CB 0.244 29.938 29.700 -0.010 0.000 0.739 11 E HN 0.704 9.037 8.360 -0.046 0.000 0.456 12 N N -4.663 113.983 118.700 -0.090 0.000 3.179 12 N HA -0.010 nan 4.740 nan 0.000 0.250 12 N C -1.274 174.134 175.510 -0.171 0.000 1.507 12 N CA -0.538 52.454 53.050 -0.098 0.000 0.883 12 N CB 1.167 39.636 38.487 -0.031 0.000 1.435 12 N HN -0.416 7.908 8.380 -0.093 0.000 0.532 13 G N -2.306 106.401 108.800 -0.155 0.000 2.511 13 G HA2 0.230 nan 3.960 nan 0.000 0.316 13 G HA3 0.230 nan 3.960 nan 0.000 0.316 13 G C -1.031 173.835 174.900 -0.055 0.000 1.210 13 G CA -0.945 44.006 45.100 -0.248 0.000 0.969 13 G HN -0.053 8.181 8.290 -0.094 0.000 0.492 14 W N -0.752 120.512 121.300 -0.061 0.000 2.318 14 W HA 0.266 nan 4.660 nan 0.000 0.315 14 W C 1.023 177.511 176.519 -0.052 0.000 1.033 14 W CA -2.857 54.462 57.345 -0.043 0.000 1.275 14 W CB -0.621 28.824 29.460 -0.025 0.000 1.250 14 W HN 0.081 8.160 8.180 -0.169 0.000 0.421 15 E N 5.144 125.435 120.200 0.151 0.000 2.268 15 E HA -0.225 nan 4.350 nan 0.000 0.195 15 E C 1.245 177.888 176.600 0.072 0.000 0.995 15 E CA 2.021 58.461 56.400 0.066 0.000 0.836 15 E CB -0.239 29.480 29.700 0.032 0.000 0.763 15 E HN 0.609 9.057 8.360 0.148 0.000 0.491 16 G N -1.103 107.753 108.800 0.093 0.000 2.509 16 G HA2 -0.166 nan 3.960 nan 0.000 0.218 16 G HA3 -0.166 nan 3.960 nan 0.000 0.218 16 G C -1.043 173.906 174.900 0.081 0.000 1.124 16 G CA -0.390 44.741 45.100 0.052 0.000 0.776 16 G HN 0.014 8.349 8.290 0.118 0.026 0.547 17 M N 2.231 121.927 119.600 0.159 0.000 2.319 17 M HA 0.026 nan 4.480 nan 0.000 0.343 17 M C -0.066 176.299 176.300 0.109 0.000 1.364 17 M CA 0.021 55.423 55.300 0.171 0.000 1.292 17 M CB -0.242 32.538 32.600 0.299 0.000 1.432 17 M HN -0.768 7.477 8.290 0.188 0.158 0.448 18 I N 1.575 122.195 120.570 0.084 0.000 3.883 18 I HA 0.155 nan 4.170 nan 0.000 0.326 18 I C -0.264 175.901 176.117 0.081 0.000 1.283 18 I CA 1.145 62.485 61.300 0.067 0.000 1.161 18 I CB 0.042 38.069 38.000 0.046 0.000 1.012 18 I HN 0.027 8.284 8.210 0.078 0.000 0.421 19 D N -1.206 119.252 120.400 0.097 0.000 2.395 19 D HA 0.059 nan 4.640 nan 0.000 0.213 19 D C -0.053 176.314 176.300 0.113 0.000 1.110 19 D CA -0.374 53.683 54.000 0.095 0.000 0.835 19 D CB -0.231 40.620 40.800 0.086 0.000 0.965 19 D HN -0.125 8.259 8.370 0.107 0.051 0.505 20 G N -2.839 106.051 108.800 0.149 0.000 2.349 20 G HA2 -0.052 nan 3.960 nan 0.000 0.294 20 G HA3 -0.052 nan 3.960 nan 0.000 0.294 20 G C -2.052 173.001 174.900 0.256 0.000 1.380 20 G CA 0.161 45.362 45.100 0.168 0.000 0.811 20 G HN -0.813 7.568 8.290 0.152 0.000 0.519 21 W N -0.697 120.505 121.300 -0.163 0.000 2.704 21 W HA 0.156 nan 4.660 nan 0.000 0.266 21 W C -0.185 175.945 176.519 -0.648 0.000 1.266 21 W CA -1.041 56.045 57.345 -0.431 0.000 1.377 21 W CB 1.347 30.426 29.460 -0.636 0.000 1.082 21 W HN -0.086 8.192 8.180 0.163 0.000 0.608 22 Y N -5.758 114.624 120.300 0.137 0.000 2.570 22 Y HA 0.256 nan 4.550 nan 0.000 0.345 22 Y C -1.207 174.667 175.900 -0.043 0.000 1.014 22 Y CA -1.076 57.007 58.100 -0.027 0.000 1.063 22 Y CB 2.876 41.300 38.460 -0.060 0.000 1.272 22 Y HN -0.691 7.680 8.280 0.151 0.000 0.477 23 G N -1.369 107.438 108.800 0.011 0.000 2.340 23 G HA2 0.398 nan 3.960 nan 0.000 0.299 23 G HA3 0.398 nan 3.960 nan 0.000 0.299 23 G C -2.242 172.655 174.900 -0.005 0.000 1.291 23 G CA 0.550 45.666 45.100 0.027 0.000 0.841 23 G HN -0.038 8.209 8.290 -0.072 0.000 0.500 24 F N -0.559 119.616 119.950 0.375 0.000 2.482 24 F HA 0.305 nan 4.527 nan 0.000 0.331 24 F C -0.969 175.010 175.800 0.299 0.000 1.115 24 F CA -1.152 57.063 58.000 0.358 0.000 0.955 24 F CB 3.362 42.494 39.000 0.220 0.000 1.136 24 F HN 0.511 9.138 8.300 0.544 0.000 0.452 25 R N 2.790 123.537 120.500 0.412 0.000 2.664 25 R HA 0.771 nan 4.340 nan 0.000 0.286 25 R C -1.282 175.135 176.300 0.195 0.000 0.967 25 R CA -1.185 54.958 56.100 0.071 0.000 0.933 25 R CB 2.871 32.964 30.300 -0.345 0.000 1.146 25 R HN 0.393 9.011 8.270 0.580 0.000 0.468 26 H N 0.981 120.066 119.070 0.025 0.000 2.966 26 H HA 0.387 nan 4.556 nan 0.000 0.330 26 H C -2.296 173.022 175.328 -0.017 0.000 1.292 26 H CA -1.326 54.735 56.048 0.022 0.000 1.127 26 H CB 3.064 32.831 29.762 0.008 0.000 1.863 26 H HN 0.610 8.814 8.280 -0.126 0.000 0.543 27 Q N 0.200 120.066 119.800 0.111 0.000 2.263 27 Q HA 0.300 nan 4.340 nan 0.000 0.262 27 Q C -2.034 174.039 176.000 0.122 0.000 0.984 27 Q CA -0.718 55.097 55.803 0.019 0.000 0.813 27 Q CB 2.490 31.212 28.738 -0.027 0.000 1.299 27 Q HN 0.160 8.548 8.270 0.196 0.000 0.428 28 N N 3.042 121.826 118.700 0.141 0.000 3.157 28 N HA 0.392 nan 4.740 nan 0.000 0.291 28 N C 0.837 176.377 175.510 0.050 0.000 1.515 28 N CA -0.921 52.184 53.050 0.092 0.000 0.807 28 N CB 2.658 41.217 38.487 0.120 0.000 1.672 28 N HN 0.650 9.086 8.380 0.094 0.000 0.592 29 S N -1.336 114.384 115.700 0.033 0.000 2.442 29 S HA -0.220 nan 4.470 nan 0.000 0.236 29 S C 0.594 175.212 174.600 0.030 0.000 1.007 29 S CA 3.066 61.281 58.200 0.026 0.000 0.965 29 S CB -0.150 63.068 63.200 0.029 0.000 0.773 29 S HN 0.370 8.695 8.310 0.025 0.000 0.504 30 E N -0.787 119.440 120.200 0.046 0.000 2.474 30 E HA 0.044 nan 4.350 nan 0.000 0.195 30 E C -0.128 176.492 176.600 0.033 0.000 1.039 30 E CA -0.321 56.104 56.400 0.043 0.000 0.881 30 E CB 0.452 30.185 29.700 0.056 0.000 0.970 30 E HN 0.144 8.662 8.360 0.065 -0.119 0.486 31 G N -0.539 108.274 108.800 0.022 0.000 2.240 31 G HA2 -0.130 nan 3.960 nan 0.000 0.199 31 G HA3 -0.130 nan 3.960 nan 0.000 0.199 31 G C -2.714 172.130 174.900 -0.093 0.000 1.342 31 G CA -0.499 44.586 45.100 -0.025 0.000 1.145 31 G HN -0.106 8.209 8.290 0.039 -0.002 0.477 32 T N -1.630 112.817 114.554 -0.178 0.000 2.906 32 T HA 0.850 nan 4.350 nan 0.000 0.295 32 T C -0.724 173.694 174.700 -0.470 0.000 1.075 32 T CA -2.473 59.421 62.100 -0.344 0.000 1.005 32 T CB 2.976 71.713 68.868 -0.218 0.000 1.136 32 T HN 0.021 8.177 8.240 -0.139 0.000 0.498 33 G N -1.342 107.050 108.800 -0.681 0.000 2.660 33 G HA2 0.268 nan 3.960 nan 0.000 0.290 33 G HA3 0.268 nan 3.960 nan 0.000 0.290 33 G C -3.572 171.229 174.900 -0.165 0.000 1.432 33 G CA 0.228 45.124 45.100 -0.341 0.000 0.807 33 G HN -0.031 7.846 8.290 -0.688 0.000 0.485 34 Q N -1.243 118.533 119.800 -0.040 0.000 2.433 34 Q HA 0.862 nan 4.340 nan 0.000 0.279 34 Q C -2.107 173.970 176.000 0.128 0.000 1.105 34 Q CA -2.059 53.751 55.803 0.013 0.000 0.815 34 Q CB 3.617 32.308 28.738 -0.078 0.000 1.403 34 Q HN 0.048 8.304 8.270 -0.024 0.000 0.435 35 A N 1.877 124.832 122.820 0.224 0.000 2.500 35 A HA 0.304 nan 4.320 nan 0.000 0.291 35 A C -2.555 175.212 177.584 0.305 0.000 1.048 35 A CA 0.436 52.614 52.037 0.236 0.000 0.791 35 A CB 3.620 22.762 19.000 0.237 0.000 1.309 35 A HN 0.756 9.078 8.150 0.287 0.000 0.397 36 A N 2.900 125.860 122.820 0.233 0.000 2.386 36 A HA 0.178 nan 4.320 nan 0.000 0.248 36 A C -1.298 176.433 177.584 0.246 0.000 1.082 36 A CA -0.425 51.748 52.037 0.226 0.000 0.789 36 A CB 0.465 19.565 19.000 0.167 0.000 1.025 36 A HN 0.013 8.512 8.150 0.183 -0.239 0.490 37 D N 0.416 120.949 120.400 0.222 0.000 2.274 37 D HA 0.178 nan 4.640 nan 0.000 0.239 37 D C 0.381 176.774 176.300 0.154 0.000 1.104 37 D CA -0.316 53.820 54.000 0.228 0.000 0.840 37 D CB 1.329 42.221 40.800 0.155 0.000 1.100 37 D HN 0.404 8.772 8.370 0.187 0.114 0.477 38 L N 4.813 126.107 121.223 0.119 0.000 2.416 38 L HA -0.043 nan 4.340 nan 0.000 0.216 38 L C 1.559 178.449 176.870 0.034 0.000 1.098 38 L CA 2.071 56.949 54.840 0.062 0.000 0.840 38 L CB 0.154 42.239 42.059 0.045 0.000 0.981 38 L HN 0.554 8.863 8.230 0.132 0.000 0.462 39 K N 0.911 121.339 120.400 0.047 0.000 2.025 39 K HA -0.320 nan 4.320 nan 0.000 0.207 39 K C 2.390 178.989 176.600 -0.002 0.000 1.049 39 K CA 3.755 60.052 56.287 0.016 0.000 0.933 39 K CB -0.196 32.316 32.500 0.022 0.000 0.714 39 K HN -0.458 7.935 8.250 0.077 -0.098 0.438 40 S N -1.846 113.860 115.700 0.011 0.000 2.406 40 S HA -0.200 nan 4.470 nan 0.000 0.228 40 S C 2.068 176.737 174.600 0.115 0.000 1.020 40 S CA 3.914 62.095 58.200 -0.031 0.000 0.965 40 S CB -0.325 62.761 63.200 -0.190 0.000 0.798 40 S HN 0.222 8.931 8.310 0.038 -0.377 0.488 41 T N 5.812 120.458 114.554 0.154 0.000 2.746 41 T HA -0.267 nan 4.350 nan 0.000 0.267 41 T C 2.029 176.568 174.700 -0.268 0.000 1.039 41 T CA 4.867 66.941 62.100 -0.042 0.000 1.142 41 T CB -0.695 68.122 68.868 -0.086 0.000 0.866 41 T HN -0.587 7.742 8.240 0.148 0.000 0.444 42 Q N 1.384 121.090 119.800 -0.156 0.000 2.083 42 Q HA -0.240 nan 4.340 nan 0.000 0.198 42 Q C 1.612 177.522 176.000 -0.150 0.000 0.969 42 Q CA 2.502 58.204 55.803 -0.169 0.000 0.838 42 Q CB -0.702 27.979 28.738 -0.094 0.000 0.900 42 Q HN 0.013 8.234 8.270 -0.082 0.000 0.436 43 A N -0.595 122.167 122.820 -0.096 0.000 1.883 43 A HA -0.338 nan 4.320 nan 0.000 0.217 43 A C 1.933 179.472 177.584 -0.076 0.000 1.186 43 A CA 3.061 55.053 52.037 -0.074 0.000 0.624 43 A CB -0.973 17.987 19.000 -0.066 0.000 0.822 43 A HN 0.100 8.206 8.150 -0.074 0.000 0.444 44 A N -1.725 121.057 122.820 -0.063 0.000 1.877 44 A HA -0.286 nan 4.320 nan 0.000 0.216 44 A C 2.027 179.507 177.584 -0.174 0.000 1.186 44 A CA 2.963 54.992 52.037 -0.014 0.000 0.620 44 A CB -0.649 18.485 19.000 0.224 0.000 0.822 44 A HN -0.103 8.027 8.150 -0.033 0.000 0.443 45 I N -1.708 118.590 120.570 -0.452 0.000 2.226 45 I HA -0.620 nan 4.170 nan 0.000 0.245 45 I C 1.799 177.825 176.117 -0.151 0.000 1.100 45 I CA 4.220 65.280 61.300 -0.400 0.000 1.374 45 I CB -0.377 37.314 38.000 -0.516 0.000 1.057 45 I HN -0.272 7.629 8.210 -0.516 0.000 0.413 46 D N -0.162 120.166 120.400 -0.120 0.000 2.117 46 D HA -0.305 nan 4.640 nan 0.000 0.197 46 D C 2.788 179.075 176.300 -0.021 0.000 0.987 46 D CA 3.887 57.852 54.000 -0.059 0.000 0.829 46 D CB -0.672 40.097 40.800 -0.052 0.000 0.961 46 D HN 0.245 8.524 8.370 -0.151 0.000 0.460 47 Q N -0.181 119.611 119.800 -0.013 0.000 2.079 47 Q HA -0.270 nan 4.340 nan 0.000 0.200 47 Q C 2.768 178.795 176.000 0.044 0.000 0.974 47 Q CA 3.181 58.998 55.803 0.023 0.000 0.840 47 Q CB 0.173 28.927 28.738 0.027 0.000 0.898 47 Q HN -0.697 7.553 8.270 -0.033 0.000 0.430 48 I N 0.126 120.724 120.570 0.047 0.000 2.286 48 I HA -0.579 nan 4.170 nan 0.000 0.248 48 I C 1.787 177.940 176.117 0.060 0.000 1.115 48 I CA 3.878 65.225 61.300 0.078 0.000 1.392 48 I CB -0.331 37.749 38.000 0.134 0.000 1.065 48 I HN -0.283 7.943 8.210 0.028 0.000 0.418 49 N N 0.001 118.722 118.700 0.035 0.000 2.188 49 N HA -0.271 nan 4.740 nan 0.000 0.184 49 N C 2.386 177.912 175.510 0.028 0.000 1.018 49 N CA 3.675 56.742 53.050 0.027 0.000 0.858 49 N CB -0.246 38.246 38.487 0.009 0.000 0.989 49 N HN 0.108 8.420 8.380 0.016 0.078 0.426 50 G N 0.156 108.973 108.800 0.027 0.000 2.418 50 G HA2 -0.346 nan 3.960 nan 0.000 0.217 50 G HA3 -0.346 nan 3.960 nan 0.000 0.217 50 G C 0.551 175.474 174.900 0.038 0.000 1.158 50 G CA 1.905 47.023 45.100 0.029 0.000 0.771 50 G HN 0.325 8.556 8.290 0.024 0.074 0.545 51 K N 2.178 122.611 120.400 0.054 0.000 2.057 51 K HA -0.287 nan 4.320 nan 0.000 0.207 51 K C 1.890 178.520 176.600 0.050 0.000 1.049 51 K CA 2.885 59.211 56.287 0.064 0.000 0.931 51 K CB 0.062 32.619 32.500 0.096 0.000 0.714 51 K HN -0.299 7.985 8.250 0.058 0.001 0.440 52 L N -0.855 120.396 121.223 0.047 0.000 2.056 52 L HA -0.322 nan 4.340 nan 0.000 0.207 52 L C 1.878 178.765 176.870 0.028 0.000 1.078 52 L CA 2.610 57.473 54.840 0.038 0.000 0.749 52 L CB -0.463 41.620 42.059 0.039 0.000 0.901 52 L HN -0.112 8.048 8.230 0.050 0.101 0.433 53 N N -1.128 117.588 118.700 0.026 0.000 2.188 53 N HA -0.362 nan 4.740 nan 0.000 0.184 53 N C 2.485 178.006 175.510 0.019 0.000 1.018 53 N CA 3.111 56.173 53.050 0.019 0.000 0.858 53 N CB -0.489 38.008 38.487 0.017 0.000 0.989 53 N HN 0.112 8.509 8.380 0.028 0.000 0.426 54 R N 0.219 120.733 120.500 0.023 0.000 2.096 54 R HA -0.192 nan 4.340 nan 0.000 0.235 54 R C 3.028 179.342 176.300 0.024 0.000 1.127 54 R CA 2.971 59.084 56.100 0.023 0.000 0.968 54 R CB -0.112 30.203 30.300 0.025 0.000 0.861 54 R HN -0.542 7.744 8.270 0.026 0.000 0.440 55 V N 0.480 120.409 119.914 0.026 0.000 2.548 55 V HA -0.234 nan 4.120 nan 0.000 0.249 55 V C 1.431 177.535 176.094 0.016 0.000 1.055 55 V CA 3.292 65.607 62.300 0.026 0.000 1.065 55 V CB -0.202 31.638 31.823 0.028 0.000 0.681 55 V HN -0.619 7.485 8.190 0.028 0.102 0.462 56 I N -3.049 117.528 120.570 0.012 0.000 3.578 56 I HA -0.091 nan 4.170 nan 0.000 0.295 56 I C -0.119 175.998 176.117 -0.001 0.000 1.280 56 I CA 0.572 61.874 61.300 0.003 0.000 1.347 56 I CB 0.577 38.580 38.000 0.006 0.000 1.051 56 I HN -0.554 7.540 8.210 0.016 0.125 0.460 57 E N 1.207 121.410 120.200 0.005 0.000 2.415 57 E HA -0.219 nan 4.350 nan 0.000 0.260 57 E C -0.335 176.263 176.600 -0.004 0.000 1.016 57 E CA 0.656 57.059 56.400 0.003 0.000 0.924 57 E CB 0.325 30.031 29.700 0.010 0.000 0.961 57 E HN -0.615 7.579 8.360 0.010 0.172 0.459 58 K N 5.549 125.944 120.400 -0.009 0.000 5.167 58 K HA -0.349 nan 4.320 nan 0.000 0.510 58 K C -1.443 175.135 176.600 -0.036 0.000 1.254 58 K CA 0.484 56.761 56.287 -0.018 0.000 1.209 58 K CB -0.410 32.085 32.500 -0.009 0.000 1.889 58 K HN 0.314 8.560 8.250 -0.006 0.000 0.302 59 T N 0.922 115.445 114.554 -0.051 0.000 2.779 59 T HA 0.053 nan 4.350 nan 0.000 0.296 59 T C -0.040 174.608 174.700 -0.087 0.000 0.938 59 T CA -0.627 61.424 62.100 -0.082 0.000 1.119 59 T CB 0.274 69.092 68.868 -0.084 0.000 0.891 59 T HN 0.097 8.312 8.240 -0.042 0.000 0.526 60 N N 3.937 122.574 118.700 -0.104 0.000 2.513 60 N HA -0.048 nan 4.740 nan 0.000 0.274 60 N C -0.820 174.599 175.510 -0.151 0.000 1.189 60 N CA -0.526 52.465 53.050 -0.098 0.000 0.975 60 N CB 1.100 39.541 38.487 -0.077 0.000 1.157 60 N HN 0.178 8.480 8.380 -0.130 0.000 0.465 61 E N -1.817 118.276 120.200 -0.178 0.000 2.214 61 E HA 0.126 nan 4.350 nan 0.000 0.274 61 E C -1.036 175.289 176.600 -0.457 0.000 0.977 61 E CA -0.495 55.703 56.400 -0.337 0.000 0.827 61 E CB 1.134 30.605 29.700 -0.382 0.000 1.130 61 E HN 0.074 8.357 8.360 -0.129 0.000 0.394 62 K N 1.688 121.734 120.400 -0.591 0.000 2.427 62 K HA 0.341 nan 4.320 nan 0.000 0.252 62 K C -1.181 175.037 176.600 -0.637 0.000 0.931 62 K CA -0.574 55.433 56.287 -0.467 0.000 0.793 62 K CB 1.269 33.633 32.500 -0.227 0.000 1.211 62 K HN 0.255 8.147 8.250 -0.597 0.000 0.426 63 F N 1.281 121.246 119.950 0.025 0.000 2.379 63 F HA 0.164 nan 4.527 nan 0.000 0.196 63 F C -0.275 175.580 175.800 0.091 0.000 1.142 63 F CA -0.353 57.675 58.000 0.047 0.000 1.102 63 F CB 0.059 39.087 39.000 0.046 0.000 1.438 63 F HN -0.087 8.203 8.300 -0.016 0.000 0.569 64 H N 1.707 120.906 119.070 0.215 0.000 3.017 64 H HA 0.025 nan 4.556 nan 0.000 0.276 64 H C -0.484 174.885 175.328 0.069 0.000 1.062 64 H CA 0.621 56.733 56.048 0.106 0.000 1.486 64 H CB -0.252 29.562 29.762 0.086 0.000 1.507 64 H HN -0.086 8.473 8.280 0.465 0.000 0.508 65 Q N 6.228 125.934 119.800 -0.157 0.000 3.087 65 Q HA 0.132 nan 4.340 nan 0.000 0.202 65 Q C -1.193 174.655 176.000 -0.254 0.000 1.163 65 Q CA -1.004 54.703 55.803 -0.161 0.000 0.389 65 Q CB 1.323 30.016 28.738 -0.074 0.000 5.541 65 Q HN 0.554 8.765 8.270 -0.098 0.000 0.301 66 I N -3.156 117.335 120.570 -0.132 0.000 2.947 66 I HA 0.196 nan 4.170 nan 0.000 0.314 66 I C -0.879 175.194 176.117 -0.073 0.000 1.028 66 I CA -2.277 58.969 61.300 -0.090 0.000 1.077 66 I CB 1.574 39.574 38.000 0.000 0.000 1.274 66 I HN -0.077 8.082 8.210 -0.085 0.000 0.485 67 E N 1.579 121.755 120.200 -0.041 0.000 2.354 67 E HA 0.038 nan 4.350 nan 0.000 0.269 67 E C -0.188 176.287 176.600 -0.208 0.000 1.036 67 E CA 0.210 56.522 56.400 -0.148 0.000 0.876 67 E CB 0.709 30.287 29.700 -0.204 0.000 1.009 67 E HN 0.353 8.726 8.360 0.020 0.000 0.416 68 K N 0.353 120.568 120.400 -0.309 0.000 2.483 68 K HA 0.255 nan 4.320 nan 0.000 0.206 68 K C -0.791 175.604 176.600 -0.342 0.000 1.086 68 K CA -0.165 55.996 56.287 -0.210 0.000 1.052 68 K CB 0.588 33.038 32.500 -0.084 0.000 0.904 68 K HN 0.247 8.320 8.250 -0.295 0.000 0.557 69 E N -0.213 119.571 120.200 -0.693 0.000 2.308 69 E HA 0.095 nan 4.350 nan 0.000 0.275 69 E C -1.883 174.214 176.600 -0.839 0.000 0.890 69 E CA 0.049 56.134 56.400 -0.525 0.000 0.754 69 E CB 2.717 32.269 29.700 -0.247 0.000 1.207 69 E HN -0.383 7.472 8.360 -0.842 0.000 0.426 70 F N 0.281 120.239 119.950 0.012 0.000 2.577 70 F HA 0.348 nan 4.527 nan 0.000 0.318 70 F C 0.417 176.224 175.800 0.012 0.000 1.065 70 F CA -0.230 57.777 58.000 0.013 0.000 0.929 70 F CB 2.353 41.361 39.000 0.013 0.000 1.237 70 F HN 0.038 8.348 8.300 0.016 0.000 0.468 71 S N -0.431 115.364 115.700 0.159 0.000 2.526 71 S HA 0.013 nan 4.470 nan 0.000 0.220 71 S C -0.326 174.330 174.600 0.093 0.000 1.017 71 S CA 0.383 58.641 58.200 0.097 0.000 0.930 71 S CB 0.642 63.876 63.200 0.056 0.000 0.856 71 S HN 0.439 8.845 8.310 0.161 0.000 0.497 72 E N 1.260 121.527 120.200 0.111 0.000 2.316 72 E HA 0.130 nan 4.350 nan 0.000 0.258 72 E C -1.568 175.066 176.600 0.057 0.000 0.952 72 E CA -1.337 55.105 56.400 0.070 0.000 0.818 72 E CB 1.959 31.695 29.700 0.060 0.000 1.260 72 E HN -0.632 7.826 8.360 0.162 0.000 0.416 73 V N 0.351 120.279 119.914 0.024 0.000 2.394 73 V HA 0.116 nan 4.120 nan 0.000 0.282 73 V C -0.804 175.276 176.094 -0.022 0.000 1.031 73 V CA -0.125 62.173 62.300 -0.004 0.000 0.881 73 V CB 0.831 32.652 31.823 -0.003 0.000 0.982 73 V HN 0.311 8.514 8.190 0.022 0.000 0.451 74 E N 4.425 124.589 120.200 -0.059 0.000 2.474 74 E HA 0.082 nan 4.350 nan 0.000 0.215 74 E C 0.024 176.584 176.600 -0.066 0.000 0.867 74 E CA -0.482 55.884 56.400 -0.058 0.000 1.135 74 E CB 1.258 30.915 29.700 -0.071 0.000 1.147 74 E HN 0.587 8.890 8.360 -0.095 0.000 0.534 75 G N -0.228 108.522 108.800 -0.084 0.000 2.503 75 G HA2 -0.429 nan 3.960 nan 0.000 0.235 75 G HA3 -0.429 nan 3.960 nan 0.000 0.235 75 G C -0.103 174.743 174.900 -0.089 0.000 1.179 75 G CA -0.349 44.706 45.100 -0.074 0.000 0.944 75 G HN -0.460 7.769 8.290 -0.103 0.000 0.580 76 R N 2.586 123.045 120.500 -0.069 0.000 2.136 76 R HA -0.364 nan 4.340 nan 0.000 0.242 76 R C 1.622 177.876 176.300 -0.076 0.000 1.131 76 R CA 2.957 59.016 56.100 -0.068 0.000 0.937 76 R CB -0.093 30.176 30.300 -0.051 0.000 0.863 76 R HN 0.338 8.574 8.270 -0.057 0.000 0.435 77 I N -2.217 118.310 120.570 -0.072 0.000 2.315 77 I HA -0.322 nan 4.170 nan 0.000 0.248 77 I C 1.100 177.146 176.117 -0.117 0.000 1.117 77 I CA 2.371 63.631 61.300 -0.066 0.000 1.404 77 I CB -0.018 37.957 38.000 -0.042 0.000 1.071 77 I HN -0.157 8.014 8.210 -0.065 0.000 0.419 78 Q N -0.241 119.435 119.800 -0.206 0.000 2.230 78 Q HA -0.369 nan 4.340 nan 0.000 0.202 78 Q C 2.207 178.013 176.000 -0.325 0.000 0.963 78 Q CA 3.419 58.965 55.803 -0.429 0.000 0.866 78 Q CB -0.386 27.996 28.738 -0.593 0.000 0.931 78 Q HN -0.284 7.880 8.270 -0.176 0.000 0.452 79 D N 0.822 121.111 120.400 -0.184 0.000 2.117 79 D HA -0.291 nan 4.640 nan 0.000 0.197 79 D C 2.347 178.624 176.300 -0.038 0.000 0.987 79 D CA 3.482 57.419 54.000 -0.105 0.000 0.829 79 D CB -0.379 40.364 40.800 -0.094 0.000 0.961 79 D HN -0.125 8.137 8.370 -0.166 0.008 0.460 80 L N -0.206 120.995 121.223 -0.036 0.000 2.072 80 L HA -0.259 nan 4.340 nan 0.000 0.205 80 L C 1.300 178.218 176.870 0.080 0.000 1.079 80 L CA 3.082 57.943 54.840 0.034 0.000 0.752 80 L CB -0.075 41.990 42.059 0.010 0.000 0.906 80 L HN -0.529 7.575 8.230 -0.068 0.085 0.436 81 E N -1.215 119.003 120.200 0.030 0.000 2.118 81 E HA -0.459 nan 4.350 nan 0.000 0.195 81 E C 2.703 179.390 176.600 0.145 0.000 0.992 81 E CA 3.582 60.040 56.400 0.097 0.000 0.804 81 E CB -0.365 29.421 29.700 0.143 0.000 0.741 81 E HN -0.024 8.317 8.360 -0.032 0.000 0.458 82 K N -0.925 119.537 120.400 0.103 0.000 2.103 82 K HA -0.239 nan 4.320 nan 0.000 0.204 82 K C 2.200 178.891 176.600 0.152 0.000 1.052 82 K CA 2.983 59.360 56.287 0.151 0.000 0.945 82 K CB 0.077 32.642 32.500 0.110 0.000 0.722 82 K HN -0.198 8.052 8.250 -0.000 0.000 0.443 83 Y N 1.129 121.441 120.300 0.020 0.000 2.242 83 Y HA -0.400 nan 4.550 nan 0.000 0.291 83 Y C 1.973 177.888 175.900 0.026 0.000 1.137 83 Y CA 3.708 61.818 58.100 0.016 0.000 1.181 83 Y CB 0.118 38.578 38.460 0.001 0.000 0.989 83 Y HN -0.255 8.097 8.280 0.242 0.073 0.527 84 V N -0.780 119.196 119.914 0.104 0.000 2.343 84 V HA -0.526 nan 4.120 nan 0.000 0.247 84 V C 1.945 178.031 176.094 -0.014 0.000 1.051 84 V CA 4.548 66.864 62.300 0.026 0.000 1.036 84 V CB -0.903 30.964 31.823 0.074 0.000 0.654 84 V HN 0.253 8.546 8.190 0.173 0.000 0.451 85 E N -1.082 119.134 120.200 0.027 0.000 2.158 85 E HA -0.305 nan 4.350 nan 0.000 0.191 85 E C 1.647 178.250 176.600 0.004 0.000 0.982 85 E CA 2.656 59.074 56.400 0.030 0.000 0.823 85 E CB -0.317 29.417 29.700 0.058 0.000 0.766 85 E HN -0.648 7.750 8.360 0.064 0.000 0.468 86 D N -1.685 118.699 120.400 -0.027 0.000 2.149 86 D HA -0.157 nan 4.640 nan 0.000 0.201 86 D C 1.823 178.059 176.300 -0.107 0.000 0.972 86 D CA 3.246 57.218 54.000 -0.047 0.000 0.835 86 D CB 0.338 41.114 40.800 -0.040 0.000 0.966 86 D HN 0.147 8.512 8.370 -0.008 0.000 0.476 87 T N -2.587 111.837 114.554 -0.218 0.000 3.023 87 T HA -0.134 nan 4.350 nan 0.000 0.266 87 T C 1.926 176.570 174.700 -0.094 0.000 1.093 87 T CA 3.165 65.131 62.100 -0.222 0.000 1.129 87 T CB -0.429 68.209 68.868 -0.385 0.000 0.899 87 T HN -0.187 7.889 8.240 -0.273 0.000 0.491 88 K N 2.662 123.045 120.400 -0.028 0.000 2.025 88 K HA -0.280 nan 4.320 nan 0.000 0.207 88 K C 1.806 178.501 176.600 0.158 0.000 1.049 88 K CA 3.356 59.690 56.287 0.079 0.000 0.933 88 K CB -0.119 32.452 32.500 0.118 0.000 0.714 88 K HN -0.333 7.809 8.250 -0.044 0.082 0.438 89 I N -0.197 120.438 120.570 0.109 0.000 2.226 89 I HA -0.572 nan 4.170 nan 0.000 0.245 89 I C 1.977 178.159 176.117 0.108 0.000 1.100 89 I CA 4.131 65.506 61.300 0.125 0.000 1.374 89 I CB -0.193 37.847 38.000 0.067 0.000 1.057 89 I HN 0.150 8.396 8.210 0.061 0.000 0.413 90 D N 0.124 120.551 120.400 0.045 0.000 2.178 90 D HA -0.199 nan 4.640 nan 0.000 0.202 90 D C 2.721 179.046 176.300 0.042 0.000 0.974 90 D CA 3.510 57.532 54.000 0.037 0.000 0.841 90 D CB -0.474 40.321 40.800 -0.009 0.000 0.953 90 D HN -0.303 8.073 8.370 0.011 0.000 0.478 91 L N -0.112 121.102 121.223 -0.014 0.000 2.027 91 L HA -0.343 nan 4.340 nan 0.000 0.206 91 L C 1.905 178.708 176.870 -0.112 0.000 1.074 91 L CA 3.229 58.006 54.840 -0.104 0.000 0.745 91 L CB -0.144 41.783 42.059 -0.219 0.000 0.898 91 L HN -0.460 7.758 8.230 -0.020 0.000 0.433 92 W N -1.718 119.602 121.300 0.035 0.000 2.425 92 W HA -0.388 nan 4.660 nan 0.000 0.277 92 W C 2.083 178.623 176.519 0.035 0.000 1.231 92 W CA 3.929 61.293 57.345 0.032 0.000 1.248 92 W CB -0.151 29.313 29.460 0.008 0.000 1.117 92 W HN 0.345 8.621 8.180 0.160 0.000 0.568 93 S N 0.227 116.067 115.700 0.232 0.000 2.387 93 S HA -0.345 nan 4.470 nan 0.000 0.226 93 S C 1.355 176.024 174.600 0.114 0.000 1.026 93 S CA 4.268 62.559 58.200 0.152 0.000 0.972 93 S CB -0.351 62.917 63.200 0.113 0.000 0.814 93 S HN 0.012 8.358 8.310 0.209 0.090 0.477 94 Y N 3.018 123.322 120.300 0.007 0.000 2.145 94 Y HA -0.469 nan 4.550 nan 0.000 0.286 94 Y C 0.966 176.855 175.900 -0.018 0.000 1.145 94 Y CA 3.649 61.737 58.100 -0.019 0.000 1.148 94 Y CB 0.118 38.547 38.460 -0.052 0.000 0.981 94 Y HN -0.214 8.196 8.280 0.218 0.000 0.507 95 N N -0.452 118.269 118.700 0.035 0.000 2.036 95 N HA -0.522 nan 4.740 nan 0.000 0.195 95 N C 2.238 177.731 175.510 -0.028 0.000 1.037 95 N CA 3.145 56.172 53.050 -0.038 0.000 0.855 95 N CB -0.811 37.648 38.487 -0.046 0.000 1.033 95 N HN -0.118 8.349 8.380 0.144 0.000 0.423 96 A N -0.596 122.263 122.820 0.065 0.000 1.902 96 A HA -0.270 nan 4.320 nan 0.000 0.217 96 A C 2.139 179.701 177.584 -0.036 0.000 1.181 96 A CA 3.192 55.257 52.037 0.046 0.000 0.623 96 A CB -0.714 18.334 19.000 0.079 0.000 0.818 96 A HN 0.023 8.257 8.150 0.140 0.000 0.443 97 E N -1.010 119.137 120.200 -0.089 0.000 2.106 97 E HA -0.240 nan 4.350 nan 0.000 0.192 97 E C 2.174 178.666 176.600 -0.181 0.000 0.984 97 E CA 2.407 58.735 56.400 -0.120 0.000 0.806 97 E CB -0.007 29.617 29.700 -0.125 0.000 0.750 97 E HN -0.566 7.744 8.360 -0.084 0.000 0.458 98 L N -0.141 120.891 121.223 -0.319 0.000 2.109 98 L HA -0.164 nan 4.340 nan 0.000 0.207 98 L C 1.462 178.246 176.870 -0.143 0.000 1.086 98 L CA 2.891 57.557 54.840 -0.290 0.000 0.760 98 L CB -0.170 41.620 42.059 -0.448 0.000 0.910 98 L HN -0.068 7.910 8.230 -0.420 0.000 0.437 99 L N -0.338 120.823 121.223 -0.104 0.000 1.989 99 L HA -0.354 nan 4.340 nan 0.000 0.211 99 L C 1.544 178.400 176.870 -0.024 0.000 1.071 99 L CA 3.667 58.483 54.840 -0.040 0.000 0.749 99 L CB -0.548 41.509 42.059 -0.003 0.000 0.890 99 L HN -0.074 8.081 8.230 -0.126 0.000 0.431 100 V N -4.841 115.059 119.914 -0.024 0.000 2.626 100 V HA -0.306 nan 4.120 nan 0.000 0.252 100 V C 1.478 177.565 176.094 -0.011 0.000 1.067 100 V CA 3.195 65.490 62.300 -0.008 0.000 1.081 100 V CB -1.468 30.351 31.823 -0.007 0.000 0.686 100 V HN -0.226 7.944 8.190 -0.033 0.000 0.468 101 A N 0.869 123.670 122.820 -0.031 0.000 1.898 101 A HA -0.256 nan 4.320 nan 0.000 0.216 101 A C 1.799 179.381 177.584 -0.004 0.000 1.181 101 A CA 3.150 55.173 52.037 -0.022 0.000 0.620 101 A CB -0.623 18.352 19.000 -0.041 0.000 0.819 101 A HN -0.513 7.595 8.150 -0.053 0.011 0.442 102 L N -1.921 119.296 121.223 -0.009 0.000 2.027 102 L HA -0.466 nan 4.340 nan 0.000 0.206 102 L C 2.433 179.330 176.870 0.045 0.000 1.074 102 L CA 3.221 58.066 54.840 0.009 0.000 0.745 102 L CB -0.592 41.460 42.059 -0.012 0.000 0.898 102 L HN 0.034 8.247 8.230 -0.029 0.000 0.433 103 E N -0.911 119.313 120.200 0.040 0.000 2.070 103 E HA -0.442 nan 4.350 nan 0.000 0.197 103 E C 2.833 179.493 176.600 0.100 0.000 1.004 103 E CA 3.199 59.647 56.400 0.080 0.000 0.805 103 E CB -0.666 29.067 29.700 0.054 0.000 0.744 103 E HN 0.149 8.519 8.360 0.016 0.000 0.451 104 N N -0.850 117.884 118.700 0.056 0.000 2.188 104 N HA -0.232 nan 4.740 nan 0.000 0.184 104 N C 2.434 177.972 175.510 0.047 0.000 1.018 104 N CA 2.709 55.784 53.050 0.041 0.000 0.858 104 N CB -0.322 38.175 38.487 0.016 0.000 0.989 104 N HN 0.103 8.505 8.380 0.037 0.000 0.426 105 Q N 0.646 120.480 119.800 0.058 0.000 2.079 105 Q HA -0.290 nan 4.340 nan 0.000 0.200 105 Q C 1.932 177.994 176.000 0.103 0.000 0.974 105 Q CA 3.163 59.003 55.803 0.061 0.000 0.840 105 Q CB -0.114 28.656 28.738 0.053 0.000 0.898 105 Q HN -0.184 8.103 8.270 0.053 0.014 0.430 106 H N -0.602 118.487 119.070 0.031 0.000 2.357 106 H HA -0.264 nan 4.556 nan 0.000 0.301 106 H C 2.002 177.365 175.328 0.058 0.000 1.082 106 H CA 4.042 60.118 56.048 0.047 0.000 1.342 106 H CB 0.693 30.480 29.762 0.041 0.000 1.389 106 H HN 0.134 8.537 8.280 0.206 0.000 0.511 107 T N 2.425 116.967 114.554 -0.019 0.000 2.720 107 T HA -0.329 nan 4.350 nan 0.000 0.268 107 T C 2.253 176.923 174.700 -0.050 0.000 1.037 107 T CA 5.531 67.592 62.100 -0.066 0.000 1.144 107 T CB -0.605 68.273 68.868 0.018 0.000 0.864 107 T HN 0.169 8.467 8.240 0.098 0.000 0.444 108 I N 0.980 121.541 120.570 -0.016 0.000 2.315 108 I HA -0.551 nan 4.170 nan 0.000 0.248 108 I C 1.246 177.372 176.117 0.016 0.000 1.117 108 I CA 4.317 65.613 61.300 -0.006 0.000 1.404 108 I CB -0.288 37.711 38.000 -0.003 0.000 1.071 108 I HN -0.018 8.193 8.210 0.004 0.001 0.419 109 D N 0.124 120.544 120.400 0.033 0.000 2.194 109 D HA -0.160 nan 4.640 nan 0.000 0.204 109 D C 2.439 178.786 176.300 0.077 0.000 0.964 109 D CA 3.217 57.294 54.000 0.128 0.000 0.846 109 D CB -0.159 40.756 40.800 0.191 0.000 0.962 109 D HN -0.480 7.906 8.370 0.026 0.000 0.490 110 L N -0.395 120.770 121.223 -0.098 0.000 1.989 110 L HA -0.381 nan 4.340 nan 0.000 0.211 110 L C 1.509 178.343 176.870 -0.059 0.000 1.071 110 L CA 3.645 58.391 54.840 -0.157 0.000 0.749 110 L CB 0.032 41.888 42.059 -0.338 0.000 0.890 110 L HN 0.433 8.556 8.230 -0.178 0.000 0.431 111 T N -3.530 111.038 114.554 0.023 0.000 2.915 111 T HA -0.352 nan 4.350 nan 0.000 0.269 111 T C 1.874 176.629 174.700 0.093 0.000 1.071 111 T CA 3.981 66.168 62.100 0.145 0.000 1.132 111 T CB -1.066 67.911 68.868 0.182 0.000 0.878 111 T HN -0.147 8.095 8.240 0.003 0.000 0.479 112 D N 2.112 122.536 120.400 0.040 0.000 2.117 112 D HA -0.264 nan 4.640 nan 0.000 0.197 112 D C 1.625 177.871 176.300 -0.090 0.000 0.987 112 D CA 3.038 57.061 54.000 0.038 0.000 0.829 112 D CB -0.259 40.641 40.800 0.167 0.000 0.961 112 D HN -0.407 7.921 8.370 0.047 0.070 0.460 113 S N -0.176 115.353 115.700 -0.284 0.000 2.343 113 S HA -0.321 nan 4.470 nan 0.000 0.219 113 S C 2.149 176.499 174.600 -0.416 0.000 1.033 113 S CA 3.736 61.511 58.200 -0.708 0.000 1.014 113 S CB -0.004 62.731 63.200 -0.775 0.000 0.915 113 S HN -0.032 8.177 8.310 -0.154 0.009 0.435 114 E N 0.930 120.943 120.200 -0.312 0.000 2.130 114 E HA -0.409 nan 4.350 nan 0.000 0.196 114 E C 2.369 178.614 176.600 -0.591 0.000 0.998 114 E CA 2.632 58.787 56.400 -0.409 0.000 0.806 114 E CB -0.532 28.927 29.700 -0.403 0.000 0.738 114 E HN -0.424 7.801 8.360 -0.225 0.000 0.459 115 M N -0.003 119.292 119.600 -0.507 0.000 2.059 115 M HA -0.384 nan 4.480 nan 0.000 0.259 115 M C 1.653 177.857 176.300 -0.161 0.000 1.072 115 M CA 3.175 58.258 55.300 -0.361 0.000 1.117 115 M CB -0.110 32.424 32.600 -0.110 0.000 1.320 115 M HN -0.211 7.890 8.290 -0.311 0.003 0.408 116 N N -1.319 117.321 118.700 -0.100 0.000 2.223 116 N HA -0.370 nan 4.740 nan 0.000 0.185 116 N C 1.999 177.559 175.510 0.083 0.000 1.016 116 N CA 3.581 56.681 53.050 0.084 0.000 0.863 116 N CB 0.043 38.589 38.487 0.098 0.000 0.983 116 N HN -0.244 8.041 8.380 -0.159 0.000 0.429 117 K N -0.092 120.260 120.400 -0.081 0.000 2.057 117 K HA -0.366 nan 4.320 nan 0.000 0.207 117 K C 2.370 178.958 176.600 -0.021 0.000 1.049 117 K CA 3.373 59.623 56.287 -0.061 0.000 0.931 117 K CB -0.166 32.250 32.500 -0.140 0.000 0.714 117 K HN 0.124 8.153 8.250 -0.190 0.107 0.440 118 L N -0.047 121.130 121.223 -0.077 0.000 2.046 118 L HA -0.322 nan 4.340 nan 0.000 0.208 118 L C 1.236 178.153 176.870 0.077 0.000 1.077 118 L CA 2.840 57.652 54.840 -0.045 0.000 0.747 118 L CB -0.524 41.439 42.059 -0.161 0.000 0.896 118 L HN -0.239 7.883 8.230 -0.180 0.000 0.432 119 F N 0.306 120.287 119.950 0.052 0.000 2.069 119 F HA -0.518 nan 4.527 nan 0.000 0.298 119 F C 1.425 177.367 175.800 0.235 0.000 1.113 119 F CA 4.261 62.383 58.000 0.203 0.000 1.214 119 F CB 0.118 39.285 39.000 0.278 0.000 0.978 119 F HN 0.049 8.430 8.300 0.251 0.070 0.474 120 E N -1.860 118.522 120.200 0.304 0.000 2.110 120 E HA -0.427 nan 4.350 nan 0.000 0.193 120 E C 2.444 179.061 176.600 0.028 0.000 0.988 120 E CA 3.263 59.770 56.400 0.179 0.000 0.804 120 E CB -0.688 29.120 29.700 0.179 0.000 0.745 120 E HN 0.112 8.697 8.360 0.375 0.000 0.458 121 K N 0.182 120.590 120.400 0.014 0.000 2.025 121 K HA -0.284 nan 4.320 nan 0.000 0.207 121 K C 2.418 178.974 176.600 -0.075 0.000 1.049 121 K CA 3.465 59.742 56.287 -0.017 0.000 0.933 121 K CB -0.112 32.390 32.500 0.003 0.000 0.714 121 K HN -0.197 8.061 8.250 0.046 0.019 0.438 122 T N 2.296 116.792 114.554 -0.098 0.000 2.684 122 T HA -0.323 nan 4.350 nan 0.000 0.267 122 T C 1.869 176.267 174.700 -0.503 0.000 1.036 122 T CA 4.640 66.603 62.100 -0.228 0.000 1.148 122 T CB -0.773 68.030 68.868 -0.108 0.000 0.863 122 T HN -0.161 8.057 8.240 -0.036 0.000 0.436 123 R N 1.144 121.350 120.500 -0.489 0.000 2.094 123 R HA -0.456 nan 4.340 nan 0.000 0.239 123 R C 2.147 178.294 176.300 -0.255 0.000 1.137 123 R CA 3.487 59.326 56.100 -0.434 0.000 0.943 123 R CB -0.085 30.186 30.300 -0.049 0.000 0.850 123 R HN -0.150 7.919 8.270 -0.336 0.000 0.433 124 R N -3.080 117.334 120.500 -0.143 0.000 2.120 124 R HA -0.295 nan 4.340 nan 0.000 0.234 124 R C 2.855 179.090 176.300 -0.108 0.000 1.123 124 R CA 2.838 58.884 56.100 -0.090 0.000 0.975 124 R CB -0.294 29.977 30.300 -0.049 0.000 0.866 124 R HN -0.227 7.969 8.270 -0.122 0.000 0.446 125 Q N 0.209 119.931 119.800 -0.131 0.000 2.123 125 Q HA -0.227 nan 4.340 nan 0.000 0.199 125 Q C 1.228 177.197 176.000 -0.051 0.000 0.966 125 Q CA 2.663 58.422 55.803 -0.074 0.000 0.845 125 Q CB -0.010 28.673 28.738 -0.092 0.000 0.907 125 Q HN -0.605 7.556 8.270 -0.160 0.012 0.439 126 L N -4.080 116.997 121.223 -0.243 0.000 2.465 126 L HA -0.197 nan 4.340 nan 0.000 0.224 126 L C 0.664 177.547 176.870 0.021 0.000 1.145 126 L CA 0.675 55.386 54.840 -0.215 0.000 0.834 126 L CB -0.251 41.530 42.059 -0.462 0.000 0.944 126 L HN -0.436 7.580 8.230 -0.357 0.000 0.451 127 R N -2.743 117.730 120.500 -0.045 0.000 3.667 127 R HA -0.559 nan 4.340 nan 0.000 0.512 127 R C 1.704 178.030 176.300 0.043 0.000 0.242 127 R CA 2.684 58.752 56.100 -0.053 0.000 1.587 127 R CB -1.356 28.791 30.300 -0.255 0.000 0.889 127 R HN -0.776 7.258 8.270 -0.100 0.176 0.605 128 E N -0.360 119.917 120.200 0.129 0.000 2.444 128 E HA 0.093 nan 4.350 nan 0.000 0.191 128 E C 0.589 177.259 176.600 0.118 0.000 1.041 128 E CA 0.005 56.481 56.400 0.127 0.000 0.883 128 E CB -0.083 29.713 29.700 0.160 0.000 1.024 128 E HN 0.286 8.776 8.360 0.217 0.000 0.470 129 N N -1.296 117.510 118.700 0.177 0.000 2.203 129 N HA 0.145 nan 4.740 nan 0.000 0.207 129 N C -1.738 173.901 175.510 0.215 0.000 1.130 129 N CA -0.484 52.706 53.050 0.233 0.000 0.861 129 N CB 0.938 39.668 38.487 0.404 0.000 1.005 129 N HN -0.056 8.352 8.380 0.181 0.081 0.507 130 A N -1.884 121.034 122.820 0.162 0.000 2.566 130 A HA 0.586 nan 4.320 nan 0.000 0.292 130 A C -2.123 175.624 177.584 0.273 0.000 1.112 130 A CA -0.872 51.285 52.037 0.201 0.000 0.707 130 A CB 2.837 21.849 19.000 0.020 0.000 1.302 130 A HN -0.820 7.350 8.150 0.120 0.052 0.409 131 E N -0.861 119.549 120.200 0.349 0.000 2.288 131 E HA 0.257 nan 4.350 nan 0.000 0.268 131 E C -1.400 175.371 176.600 0.284 0.000 0.885 131 E CA -1.493 55.095 56.400 0.312 0.000 0.767 131 E CB 4.051 33.955 29.700 0.339 0.000 1.220 131 E HN 0.119 8.663 8.360 0.306 0.000 0.427 132 E N 4.979 125.308 120.200 0.216 0.000 2.223 132 E HA 0.007 nan 4.350 nan 0.000 0.282 132 E C -0.033 176.582 176.600 0.025 0.000 1.046 132 E CA 0.144 56.579 56.400 0.059 0.000 0.857 132 E CB 0.265 30.002 29.700 0.061 0.000 1.055 132 E HN 0.534 9.018 8.360 0.207 0.000 0.409 133 M N 6.398 125.988 119.600 -0.017 0.000 2.595 133 M HA -0.039 nan 4.480 nan 0.000 0.248 133 M C 0.576 176.864 176.300 -0.020 0.000 1.119 133 M CA 0.816 56.117 55.300 0.001 0.000 1.079 133 M CB 0.489 33.094 32.600 0.007 0.000 1.472 133 M HN 0.711 8.962 8.290 -0.065 0.000 0.501 134 G N -1.978 106.782 108.800 -0.067 0.000 2.179 134 G HA2 -0.403 nan 3.960 nan 0.000 0.260 134 G HA3 -0.403 nan 3.960 nan 0.000 0.260 134 G C -0.447 174.424 174.900 -0.049 0.000 0.977 134 G CA 0.448 45.486 45.100 -0.104 0.000 0.641 134 G HN 0.394 8.653 8.290 -0.091 -0.023 0.533 135 N N -0.445 118.256 118.700 0.003 0.000 2.351 135 N HA 0.082 nan 4.740 nan 0.000 0.254 135 N C 0.794 176.371 175.510 0.111 0.000 1.241 135 N CA -2.226 50.864 53.050 0.067 0.000 0.883 135 N CB -0.323 38.194 38.487 0.050 0.000 1.202 135 N HN -0.428 7.886 8.380 -0.013 0.058 0.512 136 G N -1.320 107.554 108.800 0.123 0.000 2.162 136 G HA2 -0.402 nan 3.960 nan 0.000 0.260 136 G HA3 -0.402 nan 3.960 nan 0.000 0.260 136 G C -0.388 174.640 174.900 0.214 0.000 0.976 136 G CA 0.925 46.158 45.100 0.222 0.000 0.655 136 G HN -0.301 7.926 8.290 0.008 0.069 0.533 137 C N 1.295 120.636 119.300 0.068 0.000 2.329 137 C HA 0.323 nan 4.460 nan 0.000 0.329 137 C C -1.067 173.858 174.990 -0.108 0.000 1.275 137 C CA -0.685 58.365 59.018 0.053 0.000 1.726 137 C CB 0.338 28.133 27.740 0.091 0.000 2.291 137 C HN -0.134 8.367 8.230 0.043 -0.245 0.514 138 F N 2.231 122.254 119.950 0.121 0.000 2.394 138 F HA 0.272 nan 4.527 nan 0.000 0.340 138 F C -0.894 174.887 175.800 -0.032 0.000 1.105 138 F CA -0.622 57.400 58.000 0.037 0.000 1.124 138 F CB 1.431 40.410 39.000 -0.035 0.000 1.145 138 F HN 0.333 8.808 8.300 0.292 0.000 0.505 139 K N 4.350 124.812 120.400 0.103 0.000 2.284 139 K HA 0.198 nan 4.320 nan 0.000 0.287 139 K C -1.244 175.240 176.600 -0.194 0.000 1.081 139 K CA -1.008 55.206 56.287 -0.121 0.000 0.910 139 K CB 0.300 32.651 32.500 -0.247 0.000 1.088 139 K HN 0.740 9.079 8.250 0.148 0.000 0.478 140 I N 7.454 127.885 120.570 -0.232 0.000 2.337 140 I HA 0.020 nan 4.170 nan 0.000 0.291 140 I C 0.400 176.316 176.117 -0.335 0.000 1.046 140 I CA -0.242 60.896 61.300 -0.271 0.000 1.324 140 I CB 0.322 38.090 38.000 -0.387 0.000 1.409 140 I HN 0.473 8.560 8.210 -0.206 0.000 0.494 141 Y N 9.955 130.178 120.300 -0.128 0.000 2.871 141 Y HA -0.157 nan 4.550 nan 0.000 0.378 141 Y C -1.942 173.971 175.900 0.022 0.000 1.069 141 Y CA -0.098 57.968 58.100 -0.057 0.000 1.662 141 Y CB -1.925 36.511 38.460 -0.040 0.000 1.561 141 Y HN 0.386 8.760 8.280 0.157 0.000 0.483 142 H N -7.043 112.063 119.070 0.060 0.000 3.003 142 H HA 0.225 nan 4.556 nan 0.000 0.327 142 H C -2.030 173.297 175.328 -0.002 0.000 1.353 142 H CA -2.102 53.980 56.048 0.056 0.000 1.142 142 H CB 2.045 31.856 29.762 0.082 0.000 1.864 142 H HN -0.667 7.363 8.280 -0.288 0.078 0.529 143 K N 0.644 121.188 120.400 0.241 0.000 2.412 143 K HA -0.071 nan 4.320 nan 0.000 0.284 143 K C -0.975 175.717 176.600 0.153 0.000 1.046 143 K CA 0.167 56.534 56.287 0.133 0.000 0.999 143 K CB 0.166 32.748 32.500 0.136 0.000 0.941 143 K HN -0.060 8.759 8.250 0.301 -0.388 0.474 144 c N 7.299 125.890 118.600 -0.015 0.000 2.534 144 c HA 0.230 nan 4.570 nan 0.000 0.309 144 c C -0.930 173.146 174.090 -0.024 0.000 1.072 144 c CA -2.330 53.973 56.329 -0.042 0.000 1.441 144 c CB 0.295 42.661 42.510 -0.240 0.000 1.906 144 c HN 0.475 8.670 8.230 -0.059 0.000 0.429 145 D N 7.181 127.598 120.400 0.029 0.000 2.393 145 D HA -0.091 nan 4.640 nan 0.000 0.246 145 D C 0.562 176.855 176.300 -0.012 0.000 1.275 145 D CA -0.226 53.790 54.000 0.026 0.000 0.979 145 D CB 0.883 41.712 40.800 0.048 0.000 1.101 145 D HN 0.107 8.519 8.370 0.070 0.000 0.505 146 N N -0.574 118.129 118.700 0.005 0.000 2.205 146 N HA -0.363 nan 4.740 nan 0.000 0.186 146 N C 2.167 177.648 175.510 -0.049 0.000 1.015 146 N CA 3.114 56.148 53.050 -0.026 0.000 0.862 146 N CB -0.267 38.240 38.487 0.033 0.000 0.986 146 N HN 0.294 9.056 8.380 0.030 -0.364 0.429 147 A N -0.819 121.996 122.820 -0.009 0.000 1.970 147 A HA -0.011 nan 4.320 nan 0.000 0.216 147 A C 1.584 179.172 177.584 0.008 0.000 1.170 147 A CA 2.733 54.771 52.037 0.000 0.000 0.645 147 A CB -0.679 18.335 19.000 0.023 0.000 0.816 147 A HN 0.174 8.598 8.150 0.011 -0.267 0.447 148 c N -0.496 118.121 118.600 0.028 0.000 2.432 148 c HA -0.257 nan 4.570 nan 0.000 0.277 148 c C 1.929 175.998 174.090 -0.036 0.000 1.249 148 c CA 3.183 59.552 56.329 0.067 0.000 1.725 148 c CB -1.416 41.138 42.510 0.074 0.000 2.028 148 c HN -0.646 7.728 8.230 0.033 -0.124 0.477 149 I N 0.496 120.960 120.570 -0.177 0.000 2.208 149 I HA -0.486 nan 4.170 nan 0.000 0.245 149 I C 2.167 178.115 176.117 -0.282 0.000 1.097 149 I CA 2.859 63.958 61.300 -0.335 0.000 1.363 149 I CB -1.687 35.917 38.000 -0.658 0.000 1.051 149 I HN 0.289 8.397 8.210 -0.170 0.000 0.413 150 E N -0.277 119.812 120.200 -0.185 0.000 2.153 150 E HA -0.310 nan 4.350 nan 0.000 0.194 150 E C 2.608 179.151 176.600 -0.095 0.000 0.988 150 E CA 2.936 59.258 56.400 -0.130 0.000 0.811 150 E CB -0.554 29.109 29.700 -0.062 0.000 0.746 150 E HN -0.084 8.112 8.360 -0.157 0.070 0.466 151 S N -0.063 115.616 115.700 -0.035 0.000 2.406 151 S HA -0.186 nan 4.470 nan 0.000 0.228 151 S C 2.268 176.873 174.600 0.008 0.000 1.020 151 S CA 3.504 61.719 58.200 0.026 0.000 0.965 151 S CB -0.739 62.530 63.200 0.115 0.000 0.798 151 S HN -0.027 8.182 8.310 -0.016 0.091 0.488 152 I N 3.030 123.550 120.570 -0.082 0.000 2.202 152 I HA -0.451 nan 4.170 nan 0.000 0.242 152 I C 2.618 178.564 176.117 -0.285 0.000 1.091 152 I CA 3.701 64.869 61.300 -0.220 0.000 1.368 152 I CB -0.383 37.364 38.000 -0.421 0.000 1.058 152 I HN -0.521 7.514 8.210 -0.107 0.111 0.410 153 R N -0.535 119.712 120.500 -0.423 0.000 2.073 153 R HA -0.349 nan 4.340 nan 0.000 0.234 153 R C 1.202 177.410 176.300 -0.152 0.000 1.134 153 R CA 3.243 59.038 56.100 -0.509 0.000 0.952 153 R CB 0.031 30.025 30.300 -0.509 0.000 0.850 153 R HN -0.002 8.036 8.270 -0.387 0.000 0.433 154 N N -4.069 114.580 118.700 -0.086 0.000 2.362 154 N HA -0.013 nan 4.740 nan 0.000 0.204 154 N C 0.196 175.708 175.510 0.003 0.000 1.166 154 N CA -0.786 52.255 53.050 -0.015 0.000 0.831 154 N CB -0.143 38.339 38.487 -0.007 0.000 1.008 154 N HN -0.333 7.984 8.380 -0.104 0.000 0.472 155 G N -1.933 106.866 108.800 -0.002 0.000 2.160 155 G HA2 -0.367 nan 3.960 nan 0.000 0.251 155 G HA3 -0.367 nan 3.960 nan 0.000 0.251 155 G C 0.179 175.106 174.900 0.044 0.000 1.008 155 G CA 0.650 45.763 45.100 0.022 0.000 0.724 155 G HN -0.339 7.726 8.290 -0.038 0.202 0.514 156 T N -5.139 109.448 114.554 0.056 0.000 3.129 156 T HA 0.091 nan 4.350 nan 0.000 0.267 156 T C -0.394 174.370 174.700 0.105 0.000 1.018 156 T CA -1.622 60.514 62.100 0.061 0.000 0.903 156 T CB 0.604 69.492 68.868 0.034 0.000 1.067 156 T HN -0.250 8.141 8.240 0.045 -0.123 0.549 157 Y N 3.801 124.104 120.300 0.006 0.000 2.632 157 Y HA -0.260 nan 4.550 nan 0.000 0.329 157 Y C -1.099 174.852 175.900 0.085 0.000 1.174 157 Y CA 0.899 59.026 58.100 0.044 0.000 1.469 157 Y CB 0.627 39.092 38.460 0.009 0.000 1.242 157 Y HN -0.732 7.613 8.280 0.211 0.061 0.540 158 D N 7.455 127.678 120.400 -0.295 0.000 2.359 158 D HA 0.098 nan 4.640 nan 0.000 0.230 158 D C -0.098 175.935 176.300 -0.445 0.000 1.118 158 D CA -1.888 51.969 54.000 -0.238 0.000 0.844 158 D CB 1.182 41.858 40.800 -0.206 0.000 1.059 158 D HN 0.159 8.359 8.370 -0.282 0.000 0.493 159 H N 3.475 122.401 119.070 -0.240 0.000 2.423 159 H HA -0.175 nan 4.556 nan 0.000 0.297 159 H C 1.736 177.031 175.328 -0.054 0.000 1.075 159 H CA 2.293 58.303 56.048 -0.064 0.000 1.342 159 H CB 0.214 30.078 29.762 0.169 0.000 1.395 159 H HN 0.435 8.876 8.280 0.268 0.000 0.530 160 D N 0.029 119.882 120.400 -0.912 0.000 2.123 160 D HA -0.283 nan 4.640 nan 0.000 0.196 160 D C 2.513 178.554 176.300 -0.431 0.000 0.992 160 D CA 3.540 57.110 54.000 -0.716 0.000 0.833 160 D CB -0.383 40.144 40.800 -0.456 0.000 0.954 160 D HN -0.104 8.107 8.370 -0.639 -0.225 0.455 161 V N -0.417 119.217 119.914 -0.466 0.000 2.278 161 V HA -0.267 nan 4.120 nan 0.000 0.251 161 V C 1.505 177.222 176.094 -0.628 0.000 1.062 161 V CA 3.017 64.951 62.300 -0.610 0.000 1.038 161 V CB -0.323 30.946 31.823 -0.924 0.000 0.646 161 V HN 0.053 8.119 8.190 -0.447 -0.144 0.447 162 Y N -6.760 113.312 120.300 -0.379 0.000 2.458 162 Y HA 0.205 nan 4.550 nan 0.000 0.256 162 Y C 0.779 176.554 175.900 -0.209 0.000 1.159 162 Y CA -0.867 56.994 58.100 -0.399 0.000 1.261 162 Y CB -0.373 37.554 38.460 -0.888 0.000 1.119 162 Y HN -0.568 7.449 8.280 -0.251 0.113 0.524 163 R N 1.895 122.364 120.500 -0.051 0.000 2.083 163 R HA -0.477 nan 4.340 nan 0.000 0.237 163 R C 1.391 177.708 176.300 0.030 0.000 1.137 163 R CA 4.527 60.633 56.100 0.011 0.000 0.951 163 R CB -0.467 29.798 30.300 -0.058 0.000 0.851 163 R HN -0.338 7.647 8.270 -0.167 0.185 0.434 164 D N -2.122 118.274 120.400 -0.006 0.000 2.144 164 D HA -0.264 nan 4.640 nan 0.000 0.200 164 D C 2.283 178.605 176.300 0.037 0.000 0.978 164 D CA 3.947 57.955 54.000 0.013 0.000 0.833 164 D CB -0.575 40.218 40.800 -0.011 0.000 0.961 164 D HN 0.209 8.550 8.370 -0.049 0.000 0.470 165 E N 0.498 120.725 120.200 0.045 0.000 2.047 165 E HA -0.279 nan 4.350 nan 0.000 0.191 165 E C 1.710 178.381 176.600 0.119 0.000 0.987 165 E CA 2.647 59.098 56.400 0.085 0.000 0.799 165 E CB -0.024 29.745 29.700 0.114 0.000 0.752 165 E HN -0.638 7.736 8.360 0.022 0.000 0.449 166 A N 0.120 123.031 122.820 0.152 0.000 1.845 166 A HA -0.270 nan 4.320 nan 0.000 0.215 166 A C 2.224 179.821 177.584 0.022 0.000 1.195 166 A CA 3.229 55.367 52.037 0.168 0.000 0.616 166 A CB -0.716 18.426 19.000 0.237 0.000 0.832 166 A HN 0.163 8.400 8.150 0.145 0.000 0.443 167 L N -2.397 118.833 121.223 0.011 0.000 2.081 167 L HA -0.560 nan 4.340 nan 0.000 0.212 167 L C 2.191 179.056 176.870 -0.009 0.000 1.080 167 L CA 3.132 57.955 54.840 -0.028 0.000 0.754 167 L CB -0.791 41.325 42.059 0.094 0.000 0.893 167 L HN 0.334 8.598 8.230 0.057 0.000 0.433 168 N N -1.015 117.705 118.700 0.034 0.000 2.039 168 N HA -0.386 nan 4.740 nan 0.000 0.193 168 N C 2.044 177.567 175.510 0.022 0.000 1.044 168 N CA 3.546 56.624 53.050 0.047 0.000 0.847 168 N CB -0.117 38.402 38.487 0.053 0.000 1.030 168 N HN -0.352 8.056 8.380 0.047 0.000 0.422 169 N N -1.173 117.542 118.700 0.025 0.000 2.205 169 N HA -0.349 nan 4.740 nan 0.000 0.186 169 N C 1.115 176.587 175.510 -0.064 0.000 1.015 169 N CA 2.845 55.927 53.050 0.052 0.000 0.862 169 N CB 0.143 38.726 38.487 0.160 0.000 0.986 169 N HN -0.340 8.067 8.380 0.046 0.000 0.429 170 R N -1.693 118.611 120.500 -0.327 0.000 2.066 170 R HA -0.128 nan 4.340 nan 0.000 0.224 170 R C 0.882 176.845 176.300 -0.563 0.000 1.122 170 R CA 2.591 58.187 56.100 -0.839 0.000 0.974 170 R CB 0.651 30.245 30.300 -1.178 0.000 0.871 170 R HN -0.256 7.745 8.270 -0.252 0.118 0.435 171 F N -3.215 116.651 119.950 -0.139 0.000 2.324 171 F HA 0.051 nan 4.527 nan 0.000 0.260 171 F C 1.724 177.501 175.800 -0.040 0.000 1.073 171 F CA 0.942 58.894 58.000 -0.080 0.000 1.073 171 F CB -0.082 38.885 39.000 -0.055 0.000 1.114 171 F HN -0.336 7.830 8.300 -0.223 0.000 0.588 172 Q N -1.342 118.578 119.800 0.199 0.000 2.032 172 Q HA -0.454 nan 4.340 nan 0.000 0.217 172 Q C 2.267 178.316 176.000 0.081 0.000 1.058 172 Q CA 2.755 58.626 55.803 0.112 0.000 0.911 172 Q CB -0.036 28.752 28.738 0.083 0.000 1.045 172 Q HN -0.323 8.077 8.270 0.217 0.000 0.429 173 I N -3.423 117.187 120.570 0.067 0.000 4.767 173 I HA -0.457 nan 4.170 nan 0.000 0.055 173 I C 0.943 177.089 176.117 0.049 0.000 0.634 173 I CA 2.675 64.009 61.300 0.057 0.000 0.506 173 I CB -0.630 37.406 38.000 0.060 0.000 0.498 173 I HN -0.117 8.131 8.210 0.064 0.000 0.163 174 K N -2.126 118.304 120.400 0.049 0.000 2.646 174 K HA 0.232 nan 4.320 nan 0.000 0.177 174 K C -0.105 176.516 176.600 0.035 0.000 1.222 174 K CA -0.161 56.149 56.287 0.038 0.000 1.138 174 K CB 1.358 33.879 32.500 0.035 0.000 0.955 174 K HN 0.164 8.448 8.250 0.056 0.000 0.524 175 G N 0.000 108.824 108.800 0.041 0.000 5.446 175 G HA2 0.000 nan 3.960 nan 0.000 0.244 175 G HA3 0.000 nan 3.960 nan 0.000 0.244 175 G CA 0.000 45.119 45.100 0.032 0.000 0.502 175 G HN 0.000 8.320 8.290 0.050 0.000 0.925