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 1cuy_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcNTGDL VcTGSLIVAA PHFAYGPDAR GPAPEFLIEK VRAVRGS 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.306 176.300 0.010 0.000 0.893 17 R CA 0.000 56.103 56.100 0.005 0.000 0.921 17 R CB 0.000 30.301 30.300 0.002 0.000 0.687 18 T N -1.855 112.707 114.554 0.013 0.000 3.113 18 T HA 0.058 nan 4.350 nan 0.000 0.256 18 T C -0.860 173.860 174.700 0.034 0.000 1.131 18 T CA 0.947 63.062 62.100 0.025 0.000 1.074 18 T CB 0.230 69.114 68.868 0.027 0.000 0.944 18 T HN 0.006 8.252 8.240 0.010 0.000 0.516 19 T N 3.519 118.087 114.554 0.023 0.000 2.809 19 T HA 0.165 nan 4.350 nan 0.000 0.284 19 T C -1.226 173.483 174.700 0.015 0.000 0.992 19 T CA -0.133 61.980 62.100 0.021 0.000 0.957 19 T CB 1.173 70.046 68.868 0.008 0.000 0.942 19 T HN -0.388 7.814 8.240 0.016 0.048 0.439 20 R N 4.916 125.429 120.500 0.021 0.000 2.514 20 R HA 0.241 nan 4.340 nan 0.000 0.296 20 R C -1.784 174.510 176.300 -0.010 0.000 1.012 20 R CA -1.344 54.763 56.100 0.011 0.000 0.897 20 R CB 2.944 33.270 30.300 0.043 0.000 1.184 20 R HN 0.228 8.516 8.270 0.030 0.000 0.440 21 D N 5.474 125.843 120.400 -0.050 0.000 2.957 21 D HA 0.241 nan 4.640 nan 0.000 0.352 21 D C -0.197 176.001 176.300 -0.169 0.000 1.352 21 D CA -0.144 53.805 54.000 -0.085 0.000 0.831 21 D CB 1.267 42.020 40.800 -0.078 0.000 1.147 21 D HN 0.485 8.821 8.370 -0.057 0.000 0.467 22 D N 1.855 122.144 120.400 -0.185 0.000 2.149 22 D HA -0.260 nan 4.640 nan 0.000 0.198 22 D C 1.830 177.687 176.300 -0.738 0.000 0.990 22 D CA 3.785 57.531 54.000 -0.423 0.000 0.839 22 D CB -0.228 40.411 40.800 -0.268 0.000 0.948 22 D HN 0.111 8.425 8.370 -0.093 0.000 0.460 23 L N -1.107 119.907 121.223 -0.348 0.000 2.044 23 L HA -0.235 nan 4.340 nan 0.000 0.205 23 L C 1.148 177.852 176.870 -0.277 0.000 1.075 23 L CA 3.428 58.124 54.840 -0.240 0.000 0.747 23 L CB -0.231 41.853 42.059 0.041 0.000 0.903 23 L HN -0.312 7.819 8.230 -0.164 0.000 0.435 24 I N -2.114 118.337 120.570 -0.198 0.000 2.226 24 I HA -0.518 nan 4.170 nan 0.000 0.245 24 I C 1.896 177.900 176.117 -0.188 0.000 1.100 24 I CA 3.508 64.721 61.300 -0.146 0.000 1.374 24 I CB -0.281 37.659 38.000 -0.101 0.000 1.057 24 I HN -0.415 7.693 8.210 -0.170 0.000 0.413 25 N N -2.101 116.443 118.700 -0.261 0.000 2.416 25 N HA -0.061 nan 4.740 nan 0.000 0.177 25 N C 1.135 176.453 175.510 -0.321 0.000 1.036 25 N CA 0.501 53.405 53.050 -0.243 0.000 0.901 25 N CB 0.027 38.382 38.487 -0.219 0.000 0.976 25 N HN -0.142 8.067 8.380 -0.286 0.000 0.444 26 G N 0.846 109.273 108.800 -0.622 0.000 2.484 26 G HA2 -0.141 nan 3.960 nan 0.000 0.235 26 G HA3 -0.141 nan 3.960 nan 0.000 0.235 26 G C -2.017 172.783 174.900 -0.166 0.000 1.282 26 G CA -0.048 44.584 45.100 -0.779 0.000 0.857 26 G HN -0.364 7.344 8.290 -0.749 0.132 0.571 27 N N 1.159 119.933 118.700 0.122 0.000 2.430 27 N HA 0.077 nan 4.740 nan 0.000 0.265 27 N C 1.379 177.071 175.510 0.303 0.000 1.100 27 N CA 0.476 53.635 53.050 0.182 0.000 0.961 27 N CB 1.043 39.616 38.487 0.143 0.000 1.075 27 N HN 0.169 8.660 8.380 0.185 0.000 0.478 28 S N 7.121 122.944 115.700 0.206 0.000 2.419 28 S HA -0.310 nan 4.470 nan 0.000 0.235 28 S C 0.934 175.605 174.600 0.118 0.000 1.019 28 S CA 2.793 61.100 58.200 0.178 0.000 0.982 28 S CB -0.016 63.251 63.200 0.111 0.000 0.789 28 S HN 0.768 9.163 8.310 0.141 0.000 0.490 29 A N 1.048 123.928 122.820 0.101 0.000 2.119 29 A HA 0.036 nan 4.320 nan 0.000 0.217 29 A C -0.084 177.536 177.584 0.060 0.000 1.153 29 A CA 1.508 53.584 52.037 0.065 0.000 0.692 29 A CB -0.171 18.862 19.000 0.055 0.000 0.799 29 A HN -0.019 8.173 8.150 0.107 0.022 0.458 30 S N -2.733 113.028 115.700 0.101 0.000 2.204 30 S HA 0.176 nan 4.470 nan 0.000 0.178 30 S C -0.564 174.048 174.600 0.021 0.000 1.493 30 S CA -0.933 57.310 58.200 0.071 0.000 1.266 30 S CB 0.213 63.475 63.200 0.104 0.000 1.232 30 S HN -0.355 7.877 8.310 0.163 0.175 0.406 31 c N 1.334 119.856 118.600 -0.130 0.000 2.679 31 c HA -0.062 nan 4.570 nan 0.000 0.417 31 c C 0.676 174.356 174.090 -0.684 0.000 1.302 31 c CA 1.277 57.287 56.329 -0.532 0.000 1.973 31 c CB 0.156 42.464 42.510 -0.336 0.000 2.715 31 c HN 0.075 8.264 8.230 -0.068 0.000 0.628 32 A N 3.637 125.687 122.820 -1.282 0.000 2.313 32 A HA 0.090 nan 4.320 nan 0.000 0.261 32 A C -0.572 176.696 177.584 -0.526 0.000 1.090 32 A CA -0.325 51.193 52.037 -0.865 0.000 0.807 32 A CB 0.842 19.160 19.000 -1.136 0.000 1.055 32 A HN 0.338 7.105 8.150 -2.305 0.000 0.492 33 D N -0.976 119.212 120.400 -0.353 0.000 2.249 33 D HA 0.018 nan 4.640 nan 0.000 0.205 33 D C -0.461 175.663 176.300 -0.293 0.000 0.962 33 D CA 2.313 56.148 54.000 -0.275 0.000 0.860 33 D CB 1.019 41.685 40.800 -0.224 0.000 0.955 33 D HN -0.249 7.932 8.370 -0.315 0.000 0.505 34 V N -1.689 118.021 119.914 -0.341 0.000 2.588 34 V HA 0.635 nan 4.120 nan 0.000 0.304 34 V C -1.845 174.175 176.094 -0.125 0.000 1.042 34 V CA -0.914 61.206 62.300 -0.300 0.000 0.877 34 V CB 2.786 34.247 31.823 -0.603 0.000 0.996 34 V HN -0.585 7.363 8.190 -0.355 0.029 0.425 35 I N 4.500 125.075 120.570 0.008 0.000 2.418 35 I HA 0.653 nan 4.170 nan 0.000 0.287 35 I C -2.119 174.152 176.117 0.257 0.000 1.008 35 I CA -1.264 60.132 61.300 0.160 0.000 1.104 35 I CB 2.753 40.851 38.000 0.163 0.000 1.264 35 I HN 0.486 8.696 8.210 -0.000 0.000 0.438 36 F N 9.051 129.075 119.950 0.124 0.000 2.411 36 F HA 0.645 nan 4.527 nan 0.000 0.352 36 F C -2.542 173.332 175.800 0.124 0.000 1.123 36 F CA -2.496 55.586 58.000 0.137 0.000 1.044 36 F CB 2.578 41.669 39.000 0.151 0.000 1.135 36 F HN 0.835 9.376 8.300 0.401 0.000 0.461 37 I N 8.227 128.573 120.570 -0.373 0.000 2.362 37 I HA 0.446 nan 4.170 nan 0.000 0.289 37 I C -2.622 173.124 176.117 -0.618 0.000 0.994 37 I CA -1.061 59.968 61.300 -0.453 0.000 1.158 37 I CB 1.796 39.489 38.000 -0.512 0.000 1.315 37 I HN 0.374 8.462 8.210 -0.204 0.000 0.451 38 Y N 9.280 129.199 120.300 -0.635 0.000 2.425 38 Y HA 0.489 nan 4.550 nan 0.000 0.344 38 Y C -2.958 172.839 175.900 -0.171 0.000 0.969 38 Y CA -2.122 55.701 58.100 -0.462 0.000 1.052 38 Y CB 4.417 42.592 38.460 -0.475 0.000 1.215 38 Y HN 0.530 8.642 8.280 -0.281 0.000 0.451 39 A N 6.144 128.487 122.820 -0.796 0.000 2.287 39 A HA 0.607 nan 4.320 nan 0.000 0.317 39 A C -2.166 175.109 177.584 -0.514 0.000 1.220 39 A CA -1.998 49.764 52.037 -0.460 0.000 0.835 39 A CB 2.330 21.088 19.000 -0.403 0.000 1.180 39 A HN 0.708 8.266 8.150 -0.987 0.000 0.500 40 R N 2.382 122.887 120.500 0.007 0.000 2.738 40 R HA 0.403 nan 4.340 nan 0.000 0.275 40 R C 0.184 176.604 176.300 0.200 0.000 1.121 40 R CA -0.934 55.283 56.100 0.196 0.000 1.207 40 R CB 0.955 31.407 30.300 0.253 0.000 1.141 40 R HN 0.414 8.797 8.270 0.188 0.000 0.571 41 G N -2.288 106.641 108.800 0.215 0.000 2.543 41 G HA2 0.145 nan 3.960 nan 0.000 0.290 41 G HA3 0.145 nan 3.960 nan 0.000 0.290 41 G C -1.240 173.678 174.900 0.030 0.000 1.310 41 G CA -2.015 43.082 45.100 -0.005 0.000 1.025 41 G HN 0.172 9.041 8.290 0.366 -0.360 0.502 42 S N -1.116 114.581 115.700 -0.005 0.000 2.549 42 S HA -0.167 nan 4.470 nan 0.000 0.286 42 S C 0.601 175.229 174.600 0.046 0.000 1.314 42 S CA 2.425 60.634 58.200 0.015 0.000 1.062 42 S CB 0.165 63.383 63.200 0.030 0.000 0.865 42 S HN 0.295 8.564 8.310 -0.068 0.000 0.498 43 T N 3.208 117.763 114.554 0.001 0.000 7.366 43 T HA -0.333 nan 4.350 nan 0.000 0.298 43 T C 0.001 174.720 174.700 0.032 0.000 2.046 43 T CA 1.562 63.670 62.100 0.014 0.000 3.126 43 T CB -1.368 67.529 68.868 0.049 0.000 2.130 43 T HN 0.662 8.873 8.240 -0.048 0.000 1.215 44 E N 0.793 121.019 120.200 0.043 0.000 2.374 44 E HA 0.091 nan 4.350 nan 0.000 0.260 44 E C -0.177 176.441 176.600 0.029 0.000 1.101 44 E CA -0.067 56.377 56.400 0.073 0.000 0.907 44 E CB 1.625 31.411 29.700 0.142 0.000 1.014 44 E HN -0.719 7.594 8.360 0.024 0.061 0.427 45 T N -2.193 112.385 114.554 0.041 0.000 2.847 45 T HA 0.186 nan 4.350 nan 0.000 0.279 45 T C 0.835 175.553 174.700 0.029 0.000 0.984 45 T CA -1.113 61.000 62.100 0.021 0.000 0.988 45 T CB 1.606 70.485 68.868 0.019 0.000 1.040 45 T HN 0.151 8.426 8.240 0.059 0.000 0.528 46 G N 2.702 111.512 108.800 0.016 0.000 2.581 46 G HA2 -0.354 nan 3.960 nan 0.000 0.291 46 G HA3 -0.354 nan 3.960 nan 0.000 0.291 46 G C -0.418 174.502 174.900 0.033 0.000 1.277 46 G CA 1.333 46.446 45.100 0.022 0.000 0.959 46 G HN 0.099 8.392 8.290 0.006 0.000 0.554 47 N N 0.000 118.735 118.700 0.057 0.000 2.177 47 N HA 0.166 nan 4.740 nan 0.000 0.218 47 N C 0.396 176.006 175.510 0.167 0.000 1.182 47 N CA -0.037 53.066 53.050 0.088 0.000 0.882 47 N CB 1.625 40.151 38.487 0.066 0.000 1.052 47 N HN 0.103 8.515 8.380 0.054 0.000 0.519 48 L N -2.459 118.863 121.223 0.166 0.000 2.717 48 L HA 0.238 nan 4.340 nan 0.000 0.239 48 L C 0.077 177.096 176.870 0.248 0.000 1.086 48 L CA 0.039 55.022 54.840 0.239 0.000 0.897 48 L CB 1.192 43.311 42.059 0.099 0.000 1.214 48 L HN -0.001 8.296 8.230 0.113 0.000 0.508 49 G N -1.277 107.622 108.800 0.165 0.000 2.564 49 G HA2 -0.444 nan 3.960 nan 0.000 0.273 49 G HA3 -0.444 nan 3.960 nan 0.000 0.273 49 G C -0.048 174.907 174.900 0.092 0.000 1.242 49 G CA 0.813 46.005 45.100 0.154 0.000 0.951 49 G HN -0.392 7.973 8.290 0.125 0.000 0.564 50 T N -3.133 111.475 114.554 0.089 0.000 2.978 50 T HA -0.029 nan 4.350 nan 0.000 0.262 50 T C 1.314 175.953 174.700 -0.102 0.000 1.063 50 T CA 2.241 64.341 62.100 -0.000 0.000 1.140 50 T CB 0.326 69.201 68.868 0.012 0.000 0.886 50 T HN -0.223 8.516 8.240 0.158 -0.405 0.470 51 L N -0.438 120.686 121.223 -0.165 0.000 2.298 51 L HA 0.269 nan 4.340 nan 0.000 0.209 51 L C 1.794 178.455 176.870 -0.349 0.000 1.084 51 L CA 1.004 55.647 54.840 -0.329 0.000 0.816 51 L CB -0.133 41.570 42.059 -0.592 0.000 0.967 51 L HN -0.400 7.789 8.230 -0.069 0.000 0.460 52 G N -0.127 108.428 108.800 -0.409 0.000 2.513 52 G HA2 -0.244 nan 3.960 nan 0.000 0.219 52 G HA3 -0.244 nan 3.960 nan 0.000 0.219 52 G C -1.854 172.907 174.900 -0.232 0.000 1.160 52 G CA 3.358 48.108 45.100 -0.583 0.000 0.767 52 G HN -0.276 7.891 8.290 -0.206 0.000 0.571 53 P HA -0.199 nan 4.420 nan 0.000 0.216 53 P C 1.870 179.124 177.300 -0.077 0.000 1.150 53 P CA 3.276 66.335 63.100 -0.067 0.000 0.837 53 P CB -0.282 31.391 31.700 -0.045 0.000 0.786 54 S N -1.051 114.582 115.700 -0.110 0.000 2.368 54 S HA -0.289 nan 4.470 nan 0.000 0.224 54 S C 2.223 176.761 174.600 -0.103 0.000 1.029 54 S CA 3.507 61.645 58.200 -0.103 0.000 0.988 54 S CB -0.322 62.802 63.200 -0.126 0.000 0.838 54 S HN -0.648 7.582 8.310 -0.135 0.000 0.462 55 I N 1.315 121.807 120.570 -0.130 0.000 2.202 55 I HA -0.484 nan 4.170 nan 0.000 0.242 55 I C 1.330 177.362 176.117 -0.141 0.000 1.091 55 I CA 3.679 64.898 61.300 -0.135 0.000 1.368 55 I CB -0.231 37.684 38.000 -0.142 0.000 1.058 55 I HN -0.738 7.371 8.210 -0.168 0.000 0.410 56 A N -0.291 122.479 122.820 -0.082 0.000 1.873 56 A HA -0.432 nan 4.320 nan 0.000 0.218 56 A C 2.182 179.757 177.584 -0.015 0.000 1.193 56 A CA 3.598 55.627 52.037 -0.014 0.000 0.629 56 A CB -0.975 18.056 19.000 0.052 0.000 0.826 56 A HN 0.299 8.403 8.150 -0.075 0.000 0.447 57 S N -1.829 113.855 115.700 -0.026 0.000 2.370 57 S HA -0.383 nan 4.470 nan 0.000 0.226 57 S C 2.295 176.872 174.600 -0.037 0.000 1.033 57 S CA 4.155 62.342 58.200 -0.022 0.000 1.011 57 S CB -0.647 62.536 63.200 -0.029 0.000 0.852 57 S HN 0.028 8.316 8.310 -0.036 0.000 0.457 58 N N 1.816 120.480 118.700 -0.060 0.000 2.270 58 N HA -0.167 nan 4.740 nan 0.000 0.181 58 N C 2.298 177.744 175.510 -0.106 0.000 1.016 58 N CA 2.735 55.737 53.050 -0.080 0.000 0.870 58 N CB -0.206 38.234 38.487 -0.079 0.000 0.979 58 N HN -0.796 7.534 8.380 -0.066 0.011 0.431 59 L N 0.207 121.382 121.223 -0.081 0.000 2.056 59 L HA -0.374 nan 4.340 nan 0.000 0.207 59 L C 1.706 178.595 176.870 0.032 0.000 1.078 59 L CA 3.666 58.490 54.840 -0.026 0.000 0.749 59 L CB -0.369 41.712 42.059 0.037 0.000 0.901 59 L HN -0.027 8.068 8.230 -0.081 0.087 0.433 60 E N -0.489 119.737 120.200 0.043 0.000 2.110 60 E HA -0.414 nan 4.350 nan 0.000 0.193 60 E C 2.940 179.543 176.600 0.005 0.000 0.988 60 E CA 3.361 59.800 56.400 0.065 0.000 0.804 60 E CB -0.398 29.337 29.700 0.058 0.000 0.745 60 E HN 0.225 8.599 8.360 0.024 0.000 0.458 61 S N 0.212 115.883 115.700 -0.049 0.000 2.368 61 S HA -0.287 nan 4.470 nan 0.000 0.225 61 S C 1.517 176.035 174.600 -0.137 0.000 1.030 61 S CA 2.634 60.789 58.200 -0.074 0.000 0.999 61 S CB -0.049 63.103 63.200 -0.079 0.000 0.844 61 S HN -0.333 7.869 8.310 -0.050 0.077 0.459 62 A N 0.239 122.898 122.820 -0.269 0.000 1.897 62 A HA -0.109 nan 4.320 nan 0.000 0.215 62 A C 1.391 178.676 177.584 -0.498 0.000 1.181 62 A CA 2.734 54.475 52.037 -0.493 0.000 0.620 62 A CB 0.245 18.728 19.000 -0.861 0.000 0.821 62 A HN -0.513 7.398 8.150 -0.260 0.084 0.443 63 F N -5.487 114.453 119.950 -0.018 0.000 2.704 63 F HA 0.053 nan 4.527 nan 0.000 0.304 63 F C -0.353 175.442 175.800 -0.008 0.000 1.094 63 F CA -0.989 57.001 58.000 -0.016 0.000 1.275 63 F CB 1.321 40.310 39.000 -0.019 0.000 1.073 63 F HN -0.196 7.971 8.300 -0.222 0.000 0.586 64 G N -0.659 108.216 108.800 0.124 0.000 2.705 64 G HA2 -0.291 nan 3.960 nan 0.000 0.686 64 G HA3 -0.291 nan 3.960 nan 0.000 0.686 64 G C 0.240 175.209 174.900 0.114 0.000 1.285 64 G CA -0.738 44.416 45.100 0.091 0.000 0.800 64 G HN -0.383 7.856 8.290 0.063 0.089 0.611 65 K N 1.622 122.078 120.400 0.093 0.000 2.103 65 K HA -0.289 nan 4.320 nan 0.000 0.207 65 K C 1.100 177.786 176.600 0.143 0.000 1.048 65 K CA 2.624 58.978 56.287 0.112 0.000 0.930 65 K CB -0.209 32.343 32.500 0.087 0.000 0.716 65 K HN 0.513 8.806 8.250 0.071 0.000 0.444 66 D N -4.400 116.068 120.400 0.114 0.000 2.355 66 D HA 0.067 nan 4.640 nan 0.000 0.218 66 D C 0.801 177.126 176.300 0.043 0.000 1.004 66 D CA 1.363 55.430 54.000 0.111 0.000 0.880 66 D CB -0.370 40.477 40.800 0.080 0.000 0.911 66 D HN 0.070 8.485 8.370 0.091 0.010 0.528 67 G N -2.508 106.326 108.800 0.057 0.000 2.603 67 G HA2 0.002 nan 3.960 nan 0.000 0.214 67 G HA3 0.002 nan 3.960 nan 0.000 0.214 67 G C -1.967 172.899 174.900 -0.056 0.000 1.140 67 G CA 0.436 45.541 45.100 0.009 0.000 0.800 67 G HN -0.391 7.760 8.290 0.100 0.199 0.533 68 V N -1.821 118.124 119.914 0.051 0.000 2.760 68 V HA 0.621 nan 4.120 nan 0.000 0.309 68 V C -1.966 174.287 176.094 0.265 0.000 1.077 68 V CA -1.979 60.362 62.300 0.067 0.000 0.910 68 V CB 2.487 34.414 31.823 0.174 0.000 1.008 68 V HN -0.823 7.443 8.190 0.128 0.000 0.424 69 W N 7.291 128.630 121.300 0.065 0.000 2.429 69 W HA 0.403 nan 4.660 nan 0.000 0.314 69 W C -1.199 175.395 176.519 0.125 0.000 1.062 69 W CA -3.909 53.481 57.345 0.074 0.000 1.211 69 W CB 1.860 31.348 29.460 0.047 0.000 1.305 69 W HN 0.688 8.989 8.180 0.202 0.000 0.476 70 I N 4.285 125.048 120.570 0.322 0.000 2.321 70 I HA 0.469 nan 4.170 nan 0.000 0.291 70 I C -1.780 174.427 176.117 0.150 0.000 0.998 70 I CA -2.168 59.301 61.300 0.282 0.000 1.227 70 I CB -0.101 38.044 38.000 0.241 0.000 1.368 70 I HN 0.461 9.195 8.210 0.274 -0.359 0.466 71 Q N 8.071 127.931 119.800 0.100 0.000 2.290 71 Q HA 0.514 nan 4.340 nan 0.000 0.269 71 Q C -1.537 174.446 176.000 -0.029 0.000 1.016 71 Q CA -1.924 53.884 55.803 0.009 0.000 0.754 71 Q CB 3.419 32.146 28.738 -0.020 0.000 1.247 71 Q HN 0.765 9.100 8.270 0.108 0.000 0.451 72 G N 3.572 112.380 108.800 0.012 0.000 2.476 72 G HA2 0.497 nan 3.960 nan 0.000 0.286 72 G HA3 0.497 nan 3.960 nan 0.000 0.286 72 G C -1.720 173.179 174.900 -0.002 0.000 1.177 72 G CA -1.374 43.753 45.100 0.046 0.000 0.870 72 G HN 0.125 8.425 8.290 0.017 0.000 0.528 73 V N 2.153 122.072 119.914 0.008 0.000 2.353 73 V HA 0.110 nan 4.120 nan 0.000 0.264 73 V C -0.566 175.602 176.094 0.124 0.000 1.049 73 V CA 0.399 62.703 62.300 0.007 0.000 0.896 73 V CB -1.543 30.239 31.823 -0.069 0.000 1.025 73 V HN -0.097 8.112 8.190 0.031 0.000 0.475 74 G N 4.248 113.088 108.800 0.066 0.000 3.410 74 G HA2 0.281 nan 3.960 nan 0.000 0.189 74 G HA3 0.281 nan 3.960 nan 0.000 0.189 74 G C -0.464 174.473 174.900 0.061 0.000 1.404 74 G CA -0.423 44.714 45.100 0.062 0.000 0.898 74 G HN -0.417 7.886 8.290 0.022 0.000 0.650 75 G N 1.410 110.226 108.800 0.026 0.000 2.665 75 G HA2 -0.445 nan 3.960 nan 0.000 0.326 75 G HA3 -0.445 nan 3.960 nan 0.000 0.326 75 G C 0.498 175.418 174.900 0.034 0.000 1.231 75 G CA 1.053 46.166 45.100 0.022 0.000 0.992 75 G HN -0.159 8.139 8.290 0.013 0.000 0.549 76 A N 3.165 126.015 122.820 0.049 0.000 2.168 76 A HA -0.077 nan 4.320 nan 0.000 0.215 76 A C -0.010 177.642 177.584 0.113 0.000 1.152 76 A CA 0.758 52.830 52.037 0.058 0.000 0.716 76 A CB 0.294 19.323 19.000 0.048 0.000 0.794 76 A HN -0.321 8.186 8.150 0.042 -0.331 0.465 77 Y N 0.522 120.808 120.300 -0.022 0.000 2.585 77 Y HA -0.067 nan 4.550 nan 0.000 0.354 77 Y C -0.603 175.288 175.900 -0.016 0.000 1.024 77 Y CA -2.076 56.010 58.100 -0.024 0.000 1.321 77 Y CB -0.179 38.259 38.460 -0.037 0.000 1.151 77 Y HN -0.292 8.050 8.280 0.188 0.051 0.525 78 R N 7.792 128.168 120.500 -0.206 0.000 2.297 78 R HA -0.084 nan 4.340 nan 0.000 0.197 78 R C -0.217 175.835 176.300 -0.414 0.000 0.943 78 R CA -0.510 55.438 56.100 -0.252 0.000 1.038 78 R CB -0.372 29.865 30.300 -0.105 0.000 0.957 78 R HN -0.093 8.162 8.270 -0.025 0.000 0.484 79 A N -1.055 121.300 122.820 -0.776 0.000 2.687 79 A HA -0.247 nan 4.320 nan 0.000 0.299 79 A C -0.903 176.568 177.584 -0.189 0.000 1.497 79 A CA 0.376 52.054 52.037 -0.599 0.000 0.751 79 A CB -1.542 17.106 19.000 -0.586 0.000 1.048 79 A HN 0.212 7.699 8.150 -1.012 0.055 0.464 80 T N 1.075 115.571 114.554 -0.097 0.000 2.779 80 T HA 0.046 nan 4.350 nan 0.000 0.296 80 T C 1.146 175.844 174.700 -0.002 0.000 0.938 80 T CA 0.287 62.365 62.100 -0.036 0.000 1.119 80 T CB 0.397 69.255 68.868 -0.017 0.000 0.891 80 T HN -0.012 8.180 8.240 -0.080 0.000 0.526 81 L N 8.106 129.330 121.223 0.001 0.000 2.051 81 L HA -0.277 nan 4.340 nan 0.000 0.214 81 L C 1.656 178.533 176.870 0.011 0.000 1.076 81 L CA 3.288 58.136 54.840 0.013 0.000 0.758 81 L CB -0.380 41.691 42.059 0.021 0.000 0.890 81 L HN 0.604 8.832 8.230 -0.004 0.000 0.433 82 G N -4.628 104.177 108.800 0.009 0.000 2.448 82 G HA2 -0.316 nan 3.960 nan 0.000 0.219 82 G HA3 -0.316 nan 3.960 nan 0.000 0.219 82 G C 1.269 176.175 174.900 0.010 0.000 1.127 82 G CA 1.863 46.967 45.100 0.007 0.000 0.766 82 G HN 0.283 8.560 8.290 0.007 0.017 0.552 83 D N 1.596 122.008 120.400 0.020 0.000 2.350 83 D HA -0.126 nan 4.640 nan 0.000 0.216 83 D C 2.231 178.544 176.300 0.023 0.000 0.968 83 D CA 2.287 56.304 54.000 0.028 0.000 0.894 83 D CB -0.632 40.200 40.800 0.053 0.000 0.909 83 D HN -0.245 7.997 8.370 0.021 0.140 0.520 84 N N -0.086 118.623 118.700 0.015 0.000 2.364 84 N HA -0.277 nan 4.740 nan 0.000 0.183 84 N C 0.315 175.819 175.510 -0.010 0.000 1.022 84 N CA 2.708 55.759 53.050 0.001 0.000 0.883 84 N CB -0.085 38.393 38.487 -0.014 0.000 0.965 84 N HN -0.402 7.934 8.380 0.015 0.053 0.438 85 A N -2.925 119.891 122.820 -0.007 0.000 2.169 85 A HA 0.020 nan 4.320 nan 0.000 0.212 85 A C 0.292 177.871 177.584 -0.008 0.000 1.153 85 A CA -0.024 52.006 52.037 -0.010 0.000 0.756 85 A CB 0.478 19.473 19.000 -0.008 0.000 0.813 85 A HN -0.634 7.472 8.150 -0.001 0.043 0.471 86 L N -0.833 120.388 121.223 -0.002 0.000 2.473 86 L HA 0.075 nan 4.340 nan 0.000 0.268 86 L C -0.533 176.333 176.870 -0.006 0.000 1.215 86 L CA -1.630 53.209 54.840 -0.001 0.000 0.823 86 L CB -0.835 41.227 42.059 0.006 0.000 1.099 86 L HN -0.573 7.488 8.230 0.002 0.171 0.483 87 P HA -0.312 nan 4.420 nan 0.000 0.219 87 P C 0.787 178.080 177.300 -0.012 0.000 1.161 87 P CA 2.933 66.027 63.100 -0.009 0.000 0.909 87 P CB 0.007 31.703 31.700 -0.006 0.000 0.793 88 R N -6.416 114.079 120.500 -0.008 0.000 2.317 88 R HA 0.003 nan 4.340 nan 0.000 0.208 88 R C 0.420 176.715 176.300 -0.008 0.000 0.914 88 R CA -0.360 55.735 56.100 -0.008 0.000 1.060 88 R CB -0.225 30.072 30.300 -0.006 0.000 1.015 88 R HN 0.105 8.372 8.270 -0.005 0.000 0.498 89 G N -2.262 106.533 108.800 -0.009 0.000 2.157 89 G HA2 -0.254 nan 3.960 nan 0.000 0.248 89 G HA3 -0.254 nan 3.960 nan 0.000 0.248 89 G C -2.064 172.840 174.900 0.007 0.000 0.979 89 G CA 0.168 45.264 45.100 -0.007 0.000 0.650 89 G HN 0.093 8.184 8.290 -0.009 0.194 0.529 90 T N -2.942 111.618 114.554 0.010 0.000 2.677 90 T HA 0.193 nan 4.350 nan 0.000 0.305 90 T C -1.963 172.751 174.700 0.024 0.000 1.569 90 T CA -0.971 61.145 62.100 0.028 0.000 0.984 90 T CB 2.218 71.085 68.868 -0.003 0.000 1.629 90 T HN -0.875 7.314 8.240 0.003 0.053 0.494 91 S N 0.165 115.891 115.700 0.044 0.000 2.632 91 S HA 0.365 nan 4.470 nan 0.000 0.271 91 S C 1.557 176.168 174.600 0.018 0.000 1.260 91 S CA -1.090 57.131 58.200 0.034 0.000 1.010 91 S CB 1.482 64.714 63.200 0.053 0.000 0.965 91 S HN 0.397 8.753 8.310 0.077 0.000 0.534 92 S N 3.671 119.379 115.700 0.014 0.000 2.382 92 S HA -0.280 nan 4.470 nan 0.000 0.228 92 S C 1.560 176.165 174.600 0.009 0.000 1.027 92 S CA 3.947 62.151 58.200 0.007 0.000 0.991 92 S CB -0.404 62.800 63.200 0.007 0.000 0.823 92 S HN 0.569 8.889 8.310 0.016 0.000 0.469 93 A N 0.831 123.663 122.820 0.020 0.000 1.933 93 A HA -0.148 nan 4.320 nan 0.000 0.218 93 A C 1.743 179.345 177.584 0.029 0.000 1.175 93 A CA 2.698 54.750 52.037 0.026 0.000 0.628 93 A CB -1.068 17.952 19.000 0.034 0.000 0.814 93 A HN 0.115 8.272 8.150 0.024 0.008 0.444 94 A N -1.271 121.573 122.820 0.040 0.000 1.898 94 A HA -0.272 nan 4.320 nan 0.000 0.216 94 A C 1.942 179.482 177.584 -0.074 0.000 1.181 94 A CA 2.832 54.877 52.037 0.014 0.000 0.620 94 A CB -0.685 18.334 19.000 0.032 0.000 0.819 94 A HN -0.474 7.617 8.150 0.049 0.088 0.442 95 I N -1.351 119.185 120.570 -0.057 0.000 2.226 95 I HA -0.589 nan 4.170 nan 0.000 0.245 95 I C 1.729 177.833 176.117 -0.022 0.000 1.100 95 I CA 4.071 65.341 61.300 -0.051 0.000 1.374 95 I CB -0.308 37.675 38.000 -0.029 0.000 1.057 95 I HN -0.485 7.704 8.210 -0.034 0.000 0.413 96 R N -0.582 119.913 120.500 -0.009 0.000 2.096 96 R HA -0.438 nan 4.340 nan 0.000 0.235 96 R C 1.926 178.225 176.300 -0.002 0.000 1.127 96 R CA 4.022 60.124 56.100 0.003 0.000 0.968 96 R CB -0.304 29.999 30.300 0.007 0.000 0.861 96 R HN -0.151 8.114 8.270 -0.007 0.000 0.440 97 E N -0.231 119.962 120.200 -0.012 0.000 2.047 97 E HA -0.293 nan 4.350 nan 0.000 0.191 97 E C 2.246 178.814 176.600 -0.055 0.000 0.987 97 E CA 2.758 59.146 56.400 -0.019 0.000 0.799 97 E CB -0.468 29.233 29.700 0.001 0.000 0.752 97 E HN -0.502 7.753 8.360 -0.010 0.099 0.449 98 M N 0.203 119.751 119.600 -0.087 0.000 2.175 98 M HA -0.329 nan 4.480 nan 0.000 0.264 98 M C 2.062 178.338 176.300 -0.040 0.000 1.063 98 M CA 3.871 59.086 55.300 -0.142 0.000 1.119 98 M CB 0.046 32.547 32.600 -0.165 0.000 1.377 98 M HN -0.413 7.824 8.290 -0.089 0.000 0.415 99 L N -2.270 118.994 121.223 0.067 0.000 2.046 99 L HA -0.414 nan 4.340 nan 0.000 0.208 99 L C 2.052 178.988 176.870 0.111 0.000 1.077 99 L CA 2.892 57.827 54.840 0.157 0.000 0.747 99 L CB -0.504 41.606 42.059 0.085 0.000 0.896 99 L HN 0.359 8.606 8.230 0.028 0.000 0.432 100 G N -1.748 107.074 108.800 0.037 0.000 2.432 100 G HA2 -0.334 nan 3.960 nan 0.000 0.219 100 G HA3 -0.334 nan 3.960 nan 0.000 0.219 100 G C 1.152 176.055 174.900 0.004 0.000 1.135 100 G CA 2.053 47.166 45.100 0.022 0.000 0.767 100 G HN -0.054 8.171 8.290 0.018 0.076 0.550 101 L N 1.160 122.347 121.223 -0.061 0.000 2.072 101 L HA -0.310 nan 4.340 nan 0.000 0.205 101 L C 2.030 178.845 176.870 -0.092 0.000 1.079 101 L CA 2.637 57.403 54.840 -0.123 0.000 0.752 101 L CB -0.167 41.745 42.059 -0.245 0.000 0.906 101 L HN -0.546 7.513 8.230 -0.082 0.121 0.436 102 F N -0.863 119.080 119.950 -0.011 0.000 2.134 102 F HA -0.458 nan 4.527 nan 0.000 0.299 102 F C 2.411 178.215 175.800 0.008 0.000 1.097 102 F CA 4.208 62.205 58.000 -0.004 0.000 1.264 102 F CB -0.796 38.191 39.000 -0.021 0.000 1.001 102 F HN -0.243 8.004 8.300 -0.087 0.000 0.479 103 Q N -1.679 118.235 119.800 0.189 0.000 2.119 103 Q HA -0.400 nan 4.340 nan 0.000 0.201 103 Q C 2.632 178.683 176.000 0.085 0.000 0.972 103 Q CA 3.434 59.305 55.803 0.113 0.000 0.847 103 Q CB -0.303 28.483 28.738 0.080 0.000 0.903 103 Q HN 0.176 8.558 8.270 0.185 0.000 0.433 104 Q N -0.357 119.484 119.800 0.068 0.000 2.124 104 Q HA -0.327 nan 4.340 nan 0.000 0.202 104 Q C 2.338 178.389 176.000 0.086 0.000 0.977 104 Q CA 2.965 58.803 55.803 0.059 0.000 0.850 104 Q CB -0.178 28.580 28.738 0.033 0.000 0.901 104 Q HN -0.075 8.154 8.270 0.059 0.076 0.429 105 A N -0.421 122.460 122.820 0.102 0.000 1.902 105 A HA -0.340 nan 4.320 nan 0.000 0.217 105 A C 1.985 179.636 177.584 0.112 0.000 1.181 105 A CA 3.134 55.249 52.037 0.131 0.000 0.623 105 A CB -0.827 18.261 19.000 0.146 0.000 0.818 105 A HN 0.234 8.360 8.150 0.093 0.080 0.443 106 N N -3.580 115.184 118.700 0.107 0.000 2.166 106 N HA -0.273 nan 4.740 nan 0.000 0.186 106 N C 1.859 177.404 175.510 0.059 0.000 1.019 106 N CA 2.862 55.958 53.050 0.077 0.000 0.856 106 N CB 0.249 38.781 38.487 0.074 0.000 0.993 106 N HN -0.163 8.293 8.380 0.126 0.000 0.426 107 T N 0.678 115.270 114.554 0.063 0.000 2.809 107 T HA -0.117 nan 4.350 nan 0.000 0.260 107 T C 1.127 175.862 174.700 0.059 0.000 1.039 107 T CA 2.689 64.820 62.100 0.052 0.000 1.141 107 T CB 0.059 68.956 68.868 0.048 0.000 0.869 107 T HN -0.423 7.848 8.240 0.072 0.012 0.437 108 K N 0.826 121.275 120.400 0.081 0.000 2.097 108 K HA -0.134 nan 4.320 nan 0.000 0.205 108 K C -0.017 176.640 176.600 0.095 0.000 1.050 108 K CA 2.460 58.811 56.287 0.106 0.000 0.938 108 K CB 1.052 33.648 32.500 0.160 0.000 0.718 108 K HN -0.004 8.298 8.250 0.088 0.000 0.442 109 c N -0.866 117.778 118.600 0.074 0.000 3.328 109 c HA 0.523 nan 4.570 nan 0.000 0.230 109 c C -1.423 172.669 174.090 0.003 0.000 1.232 109 c CA -3.130 53.206 56.329 0.013 0.000 1.431 109 c CB -1.080 41.403 42.510 -0.045 0.000 1.818 109 c HN -0.082 8.200 8.230 0.086 0.000 0.484 110 P HA -0.148 nan 4.420 nan 0.000 0.221 110 P C -0.443 176.851 177.300 -0.011 0.000 1.145 110 P CA 2.164 65.267 63.100 0.005 0.000 0.795 110 P CB -0.040 31.665 31.700 0.007 0.000 0.775 111 D N -2.470 117.911 120.400 -0.031 0.000 2.349 111 D HA 0.046 nan 4.640 nan 0.000 0.214 111 D C -1.072 175.190 176.300 -0.063 0.000 1.063 111 D CA -0.414 53.560 54.000 -0.043 0.000 0.847 111 D CB -0.562 40.209 40.800 -0.048 0.000 0.933 111 D HN 0.154 8.456 8.370 -0.037 0.046 0.513 112 A N -0.073 122.704 122.820 -0.071 0.000 2.371 112 A HA 0.318 nan 4.320 nan 0.000 0.257 112 A C -0.095 177.454 177.584 -0.058 0.000 1.089 112 A CA -0.122 51.856 52.037 -0.097 0.000 0.794 112 A CB 0.630 19.558 19.000 -0.119 0.000 1.029 112 A HN -0.628 7.434 8.150 -0.054 0.055 0.488 113 T N 4.111 118.616 114.554 -0.081 0.000 2.856 113 T HA 0.290 nan 4.350 nan 0.000 0.292 113 T C -0.773 173.922 174.700 -0.008 0.000 0.980 113 T CA 0.726 62.797 62.100 -0.047 0.000 1.091 113 T CB 0.497 69.314 68.868 -0.084 0.000 0.936 113 T HN 0.380 8.544 8.240 -0.128 0.000 0.503 114 L N 4.923 126.181 121.223 0.059 0.000 2.344 114 L HA 1.030 nan 4.340 nan 0.000 0.272 114 L C -1.362 175.616 176.870 0.180 0.000 1.035 114 L CA -1.110 53.814 54.840 0.140 0.000 0.807 114 L CB 1.658 43.837 42.059 0.200 0.000 1.237 114 L HN 0.192 8.455 8.230 0.055 0.000 0.442 115 I N -5.991 114.745 120.570 0.276 0.000 2.894 115 I HA 0.935 nan 4.170 nan 0.000 0.302 115 I C -2.298 174.102 176.117 0.472 0.000 1.188 115 I CA -1.681 59.835 61.300 0.361 0.000 1.014 115 I CB 3.819 42.032 38.000 0.356 0.000 1.242 115 I HN 0.407 8.798 8.210 0.301 0.000 0.430 116 A N 0.336 123.421 122.820 0.442 0.000 2.569 116 A HA 0.984 nan 4.320 nan 0.000 0.290 116 A C -2.198 175.608 177.584 0.369 0.000 1.136 116 A CA -1.593 50.612 52.037 0.280 0.000 0.710 116 A CB 3.641 22.790 19.000 0.248 0.000 1.303 116 A HN 0.428 8.828 8.150 0.416 0.000 0.413 117 G N -3.563 105.351 108.800 0.189 0.000 2.601 117 G HA2 0.687 nan 3.960 nan 0.000 0.291 117 G HA3 0.687 nan 3.960 nan 0.000 0.291 117 G C -2.726 172.180 174.900 0.010 0.000 1.456 117 G CA 0.062 45.360 45.100 0.330 0.000 0.804 117 G HN -0.139 8.123 8.290 -0.046 0.000 0.499 118 G N -2.614 106.219 108.800 0.056 0.000 2.667 118 G HA2 0.630 nan 3.960 nan 0.000 0.294 118 G HA3 0.630 nan 3.960 nan 0.000 0.294 118 G C -3.565 171.459 174.900 0.208 0.000 1.467 118 G CA 0.248 45.232 45.100 -0.193 0.000 0.852 118 G HN -0.157 8.281 8.290 0.247 0.000 0.521 119 Y N 2.998 123.296 120.300 -0.003 0.000 2.391 119 Y HA 0.699 nan 4.550 nan 0.000 0.341 119 Y C -1.184 174.757 175.900 0.069 0.000 0.965 119 Y CA -3.243 54.926 58.100 0.114 0.000 1.067 119 Y CB 2.741 41.263 38.460 0.103 0.000 1.199 119 Y HN -0.059 8.208 8.280 -0.022 0.000 0.450 120 S N 6.959 122.520 115.700 -0.231 0.000 4.114 120 S HA -0.605 nan 4.470 nan 0.000 0.618 120 S C 0.863 175.430 174.600 -0.055 0.000 1.937 120 S CA 2.921 60.980 58.200 -0.235 0.000 4.228 120 S CB -0.634 62.170 63.200 -0.660 0.000 0.216 120 S HN 0.757 9.103 8.310 0.059 0.000 0.528 121 Q N 3.629 123.399 119.800 -0.049 0.000 2.181 121 Q HA -0.262 nan 4.340 nan 0.000 0.205 121 Q C 1.957 177.971 176.000 0.023 0.000 0.980 121 Q CA 2.806 58.628 55.803 0.033 0.000 0.862 121 Q CB -0.201 28.599 28.738 0.102 0.000 0.905 121 Q HN 0.624 8.839 8.270 -0.092 0.000 0.429 122 G N -2.747 106.063 108.800 0.016 0.000 2.448 122 G HA2 -0.278 nan 3.960 nan 0.000 0.219 122 G HA3 -0.278 nan 3.960 nan 0.000 0.219 122 G C 0.377 175.211 174.900 -0.111 0.000 1.127 122 G CA 1.516 46.562 45.100 -0.090 0.000 0.766 122 G HN 0.187 8.477 8.290 0.015 0.009 0.552 123 A N 1.867 124.680 122.820 -0.011 0.000 1.929 123 A HA -0.123 nan 4.320 nan 0.000 0.216 123 A C 1.716 179.346 177.584 0.076 0.000 1.176 123 A CA 2.701 54.750 52.037 0.020 0.000 0.628 123 A CB -0.733 18.346 19.000 0.131 0.000 0.816 123 A HN -0.327 7.598 8.150 0.015 0.235 0.444 124 A N -0.734 122.162 122.820 0.126 0.000 1.898 124 A HA -0.223 nan 4.320 nan 0.000 0.216 124 A C 1.699 179.293 177.584 0.017 0.000 1.181 124 A CA 2.856 54.970 52.037 0.127 0.000 0.620 124 A CB -0.684 18.352 19.000 0.060 0.000 0.819 124 A HN -0.509 7.623 8.150 0.098 0.077 0.442 125 L N -0.928 120.250 121.223 -0.075 0.000 2.017 125 L HA -0.353 nan 4.340 nan 0.000 0.208 125 L C 1.598 178.393 176.870 -0.125 0.000 1.073 125 L CA 2.673 57.414 54.840 -0.165 0.000 0.745 125 L CB -0.831 40.994 42.059 -0.390 0.000 0.894 125 L HN 0.175 8.358 8.230 -0.077 0.000 0.432 126 A N -1.662 121.083 122.820 -0.125 0.000 1.908 126 A HA -0.417 nan 4.320 nan 0.000 0.218 126 A C 1.831 179.366 177.584 -0.083 0.000 1.181 126 A CA 3.260 55.244 52.037 -0.089 0.000 0.627 126 A CB -1.109 17.822 19.000 -0.115 0.000 0.818 126 A HN 0.149 8.104 8.150 -0.142 0.110 0.445 127 A N -2.206 120.572 122.820 -0.070 0.000 1.902 127 A HA -0.297 nan 4.320 nan 0.000 0.217 127 A C 1.978 179.548 177.584 -0.023 0.000 1.181 127 A CA 2.852 54.863 52.037 -0.043 0.000 0.623 127 A CB -0.651 18.413 19.000 0.108 0.000 0.818 127 A HN -0.016 8.106 8.150 -0.047 0.000 0.443 128 A N -1.853 120.963 122.820 -0.008 0.000 1.898 128 A HA -0.285 nan 4.320 nan 0.000 0.216 128 A C 2.336 179.905 177.584 -0.025 0.000 1.181 128 A CA 2.981 55.011 52.037 -0.012 0.000 0.620 128 A CB -0.747 18.244 19.000 -0.015 0.000 0.819 128 A HN 0.264 8.413 8.150 -0.002 0.000 0.442 129 S N -0.248 115.438 115.700 -0.023 0.000 2.356 129 S HA -0.323 nan 4.470 nan 0.000 0.223 129 S C 2.234 176.800 174.600 -0.058 0.000 1.032 129 S CA 4.127 62.333 58.200 0.010 0.000 1.005 129 S CB -0.154 63.114 63.200 0.114 0.000 0.867 129 S HN -0.145 8.147 8.310 -0.030 0.000 0.449 130 I N 1.166 121.658 120.570 -0.130 0.000 2.286 130 I HA -0.502 nan 4.170 nan 0.000 0.248 130 I C 1.396 177.418 176.117 -0.158 0.000 1.115 130 I CA 4.218 65.357 61.300 -0.268 0.000 1.392 130 I CB -0.211 37.549 38.000 -0.401 0.000 1.065 130 I HN 0.024 8.177 8.210 -0.095 0.000 0.418 131 E N 0.353 120.501 120.200 -0.087 0.000 2.110 131 E HA -0.375 nan 4.350 nan 0.000 0.193 131 E C 2.487 179.066 176.600 -0.035 0.000 0.988 131 E CA 3.432 59.809 56.400 -0.038 0.000 0.804 131 E CB -0.214 29.479 29.700 -0.012 0.000 0.745 131 E HN -0.288 8.024 8.360 -0.081 0.000 0.458 132 D N -1.276 119.101 120.400 -0.039 0.000 2.323 132 D HA -0.079 nan 4.640 nan 0.000 0.209 132 D C 0.685 176.965 176.300 -0.035 0.000 0.973 132 D CA 1.130 55.114 54.000 -0.026 0.000 0.874 132 D CB 0.237 41.029 40.800 -0.014 0.000 0.930 132 D HN -0.587 7.668 8.370 -0.043 0.089 0.521 133 L N 0.348 121.530 121.223 -0.069 0.000 2.506 133 L HA -0.209 nan 4.340 nan 0.000 0.281 133 L C -0.288 176.546 176.870 -0.060 0.000 1.228 133 L CA -0.154 54.634 54.840 -0.087 0.000 0.850 133 L CB 0.843 42.777 42.059 -0.208 0.000 1.110 133 L HN -0.652 7.369 8.230 -0.093 0.153 0.496 134 D N 1.827 122.202 120.400 -0.042 0.000 2.458 134 D HA -0.015 nan 4.640 nan 0.000 0.243 134 D C 1.460 177.739 176.300 -0.036 0.000 1.146 134 D CA 0.495 54.479 54.000 -0.026 0.000 0.877 134 D CB 0.862 41.654 40.800 -0.013 0.000 1.176 134 D HN -0.029 8.321 8.370 -0.034 0.000 0.461 135 S N 6.699 122.385 115.700 -0.024 0.000 2.387 135 S HA -0.348 nan 4.470 nan 0.000 0.230 135 S C 1.524 176.113 174.600 -0.018 0.000 1.035 135 S CA 3.346 61.535 58.200 -0.018 0.000 1.014 135 S CB -0.196 62.998 63.200 -0.009 0.000 0.836 135 S HN 0.382 8.682 8.310 -0.018 0.000 0.466 136 A N 1.287 124.098 122.820 -0.015 0.000 1.972 136 A HA -0.183 nan 4.320 nan 0.000 0.219 136 A C 1.233 178.809 177.584 -0.013 0.000 1.169 136 A CA 2.515 54.546 52.037 -0.010 0.000 0.635 136 A CB -0.553 18.444 19.000 -0.005 0.000 0.810 136 A HN -0.480 7.907 8.150 -0.013 -0.245 0.446 137 I N -3.314 117.241 120.570 -0.026 0.000 2.400 137 I HA -0.237 nan 4.170 nan 0.000 0.248 137 I C 2.156 178.223 176.117 -0.084 0.000 1.109 137 I CA 2.511 63.789 61.300 -0.038 0.000 1.425 137 I CB 0.188 38.166 38.000 -0.036 0.000 1.094 137 I HN -0.696 7.588 8.210 -0.030 -0.092 0.425 138 R N 1.042 121.477 120.500 -0.109 0.000 2.105 138 R HA -0.403 nan 4.340 nan 0.000 0.239 138 R C 2.267 178.578 176.300 0.018 0.000 1.135 138 R CA 3.852 59.886 56.100 -0.109 0.000 0.967 138 R CB -0.299 29.963 30.300 -0.064 0.000 0.861 138 R HN -0.015 8.199 8.270 -0.093 0.000 0.442 139 D N -1.226 119.182 120.400 0.013 0.000 2.351 139 D HA -0.118 nan 4.640 nan 0.000 0.216 139 D C 1.466 177.780 176.300 0.023 0.000 0.968 139 D CA 2.688 56.700 54.000 0.021 0.000 0.899 139 D CB -0.751 40.048 40.800 -0.002 0.000 0.907 139 D HN 0.046 8.401 8.370 -0.008 0.010 0.514 140 K N -1.462 118.950 120.400 0.020 0.000 2.426 140 K HA -0.012 nan 4.320 nan 0.000 0.193 140 K C -0.251 176.384 176.600 0.058 0.000 1.028 140 K CA 0.331 56.635 56.287 0.027 0.000 1.047 140 K CB 0.654 33.168 32.500 0.023 0.000 0.821 140 K HN -0.306 7.763 8.250 0.003 0.183 0.513 141 I N 0.838 121.461 120.570 0.090 0.000 2.329 141 I HA -0.089 nan 4.170 nan 0.000 0.295 141 I C 0.169 176.408 176.117 0.204 0.000 1.109 141 I CA -0.170 61.221 61.300 0.151 0.000 1.297 141 I CB -0.860 37.204 38.000 0.106 0.000 1.433 141 I HN -0.311 7.779 8.210 0.081 0.168 0.509 142 A N 8.799 131.697 122.820 0.131 0.000 2.015 142 A HA -0.080 nan 4.320 nan 0.000 0.219 142 A C -0.881 176.761 177.584 0.096 0.000 1.163 142 A CA 1.862 53.944 52.037 0.074 0.000 0.646 142 A CB 0.321 19.331 19.000 0.017 0.000 0.806 142 A HN 0.600 8.817 8.150 0.112 0.000 0.448 143 G N -6.486 102.438 108.800 0.207 0.000 2.702 143 G HA2 0.189 nan 3.960 nan 0.000 0.296 143 G HA3 0.189 nan 3.960 nan 0.000 0.296 143 G C -2.738 172.401 174.900 0.398 0.000 1.463 143 G CA -0.158 45.116 45.100 0.290 0.000 0.890 143 G HN -0.844 7.559 8.290 0.231 0.026 0.534 144 T N 3.180 118.016 114.554 0.470 0.000 2.881 144 T HA 0.776 nan 4.350 nan 0.000 0.290 144 T C -1.483 173.351 174.700 0.223 0.000 1.000 144 T CA -0.466 61.807 62.100 0.288 0.000 0.978 144 T CB 2.777 71.680 68.868 0.057 0.000 0.997 144 T HN 0.401 8.996 8.240 0.592 0.000 0.443 145 V N 0.956 120.979 119.914 0.182 0.000 2.459 145 V HA 1.095 nan 4.120 nan 0.000 0.295 145 V C -2.048 173.959 176.094 -0.145 0.000 1.029 145 V CA -2.656 59.640 62.300 -0.007 0.000 0.874 145 V CB 1.179 33.052 31.823 0.084 0.000 0.985 145 V HN 0.539 8.896 8.190 0.278 0.000 0.438 146 L N 3.480 124.519 121.223 -0.307 0.000 2.356 146 L HA 0.804 nan 4.340 nan 0.000 0.277 146 L C -1.298 175.424 176.870 -0.247 0.000 0.996 146 L CA -1.214 53.471 54.840 -0.259 0.000 0.822 146 L CB 2.728 44.527 42.059 -0.434 0.000 1.256 146 L HN 0.471 8.498 8.230 -0.339 0.000 0.413 147 F N 0.535 120.511 119.950 0.044 0.000 2.469 147 F HA 0.553 nan 4.527 nan 0.000 0.332 147 F C 0.570 176.239 175.800 -0.217 0.000 1.103 147 F CA -1.617 56.252 58.000 -0.219 0.000 0.979 147 F CB 1.471 40.242 39.000 -0.382 0.000 1.137 147 F HN 0.708 9.206 8.300 0.331 0.000 0.463 148 G N 3.045 111.702 108.800 -0.239 0.000 2.393 148 G HA2 -0.548 nan 3.960 nan 0.000 0.299 148 G HA3 -0.548 nan 3.960 nan 0.000 0.299 148 G C -0.998 174.063 174.900 0.267 0.000 0.990 148 G CA 0.713 45.916 45.100 0.172 0.000 1.118 148 G HN 0.561 8.568 8.290 -0.471 0.000 0.513 149 Y N 1.323 121.666 120.300 0.072 0.000 2.754 149 Y HA -0.180 nan 4.550 nan 0.000 0.349 149 Y C 0.363 176.284 175.900 0.035 0.000 1.179 149 Y CA -2.148 55.974 58.100 0.038 0.000 1.538 149 Y CB -0.154 38.311 38.460 0.009 0.000 1.200 149 Y HN -0.648 7.812 8.280 0.300 0.000 0.522 150 T N 4.071 118.652 114.554 0.045 0.000 2.977 150 T HA -0.216 nan 4.350 nan 0.000 0.271 150 T C 0.042 174.580 174.700 -0.269 0.000 1.105 150 T CA 1.862 63.904 62.100 -0.097 0.000 1.116 150 T CB -0.424 68.417 68.868 -0.045 0.000 0.878 150 T HN 0.058 8.404 8.240 0.177 0.000 0.509 151 K N -1.915 118.122 120.400 -0.605 0.000 2.514 151 K HA 0.246 nan 4.320 nan 0.000 0.207 151 K C -0.197 175.862 176.600 -0.901 0.000 1.035 151 K CA -1.367 54.546 56.287 -0.624 0.000 1.113 151 K CB -0.889 31.358 32.500 -0.423 0.000 0.846 151 K HN -0.369 7.352 8.250 -0.809 0.043 0.491 152 N N 1.668 119.828 118.700 -0.900 0.000 2.069 152 N HA -0.334 nan 4.740 nan 0.000 0.191 152 N C 0.898 176.287 175.510 -0.201 0.000 1.031 152 N CA 4.157 56.919 53.050 -0.479 0.000 0.852 152 N CB -0.019 38.397 38.487 -0.119 0.000 1.018 152 N HN -0.348 7.536 8.380 -0.693 0.080 0.423 153 L N -0.825 120.303 121.223 -0.159 0.000 2.044 153 L HA -0.314 nan 4.340 nan 0.000 0.205 153 L C 1.594 178.413 176.870 -0.085 0.000 1.075 153 L CA 3.334 58.122 54.840 -0.087 0.000 0.747 153 L CB -0.421 41.599 42.059 -0.065 0.000 0.903 153 L HN 0.116 8.238 8.230 -0.180 0.000 0.435 154 Q N -2.884 116.846 119.800 -0.116 0.000 2.135 154 Q HA -0.353 nan 4.340 nan 0.000 0.204 154 Q C 1.032 176.992 176.000 -0.066 0.000 0.981 154 Q CA 2.896 58.647 55.803 -0.088 0.000 0.856 154 Q CB -0.377 28.302 28.738 -0.098 0.000 0.902 154 Q HN 0.215 8.391 8.270 -0.156 0.000 0.425 155 N N -3.936 114.713 118.700 -0.085 0.000 2.268 155 N HA 0.133 nan 4.740 nan 0.000 0.204 155 N C -0.970 174.554 175.510 0.024 0.000 1.124 155 N CA -0.725 52.318 53.050 -0.011 0.000 0.838 155 N CB 0.690 39.204 38.487 0.044 0.000 0.994 155 N HN -0.185 8.083 8.380 -0.161 0.015 0.489 156 R N -3.052 117.447 120.500 -0.002 0.000 3.516 156 R HA -0.400 nan 4.340 nan 0.000 0.271 156 R C 0.372 176.700 176.300 0.047 0.000 1.098 156 R CA 0.383 56.491 56.100 0.014 0.000 0.732 156 R CB -2.963 27.345 30.300 0.013 0.000 1.152 156 R HN -0.042 8.009 8.270 -0.033 0.200 0.455 157 G N -5.295 103.557 108.800 0.087 0.000 2.153 157 G HA2 -0.421 nan 3.960 nan 0.000 0.252 157 G HA3 -0.421 nan 3.960 nan 0.000 0.252 157 G C -0.674 174.325 174.900 0.166 0.000 0.994 157 G CA 0.328 45.520 45.100 0.152 0.000 0.698 157 G HN 0.424 8.631 8.290 0.052 0.113 0.521 158 R N -1.743 118.871 120.500 0.190 0.000 2.919 158 R HA 0.505 nan 4.340 nan 0.000 0.260 158 R C -1.545 174.868 176.300 0.188 0.000 1.067 158 R CA -2.410 53.775 56.100 0.142 0.000 1.003 158 R CB 3.045 33.401 30.300 0.093 0.000 1.192 158 R HN -0.534 7.702 8.270 0.190 0.148 0.488 159 I N 1.987 122.639 120.570 0.137 0.000 2.339 159 I HA 0.314 nan 4.170 nan 0.000 0.290 159 I C -1.896 174.294 176.117 0.122 0.000 0.994 159 I CA -3.337 58.029 61.300 0.110 0.000 1.191 159 I CB 1.528 39.543 38.000 0.024 0.000 1.343 159 I HN 0.371 8.669 8.210 0.147 0.000 0.458 160 P HA -0.138 nan 4.420 nan 0.000 0.264 160 P C -1.552 175.794 177.300 0.075 0.000 1.183 160 P CA 1.015 64.156 63.100 0.068 0.000 0.763 160 P CB 0.179 31.905 31.700 0.045 0.000 0.807 161 N N -3.770 114.971 118.700 0.069 0.000 2.800 161 N HA -0.454 nan 4.740 nan 0.000 0.250 161 N C -2.022 173.566 175.510 0.129 0.000 1.078 161 N CA 1.335 54.425 53.050 0.068 0.000 0.804 161 N CB -1.357 37.157 38.487 0.045 0.000 1.135 161 N HN 0.251 8.665 8.380 0.056 0.000 0.565 162 Y N 0.390 120.678 120.300 -0.022 0.000 2.406 162 Y HA 0.298 nan 4.550 nan 0.000 0.340 162 Y C -2.543 173.350 175.900 -0.012 0.000 0.975 162 Y CA -2.807 55.278 58.100 -0.025 0.000 1.056 162 Y CB 2.839 41.278 38.460 -0.035 0.000 1.210 162 Y HN -0.630 7.713 8.280 0.174 0.041 0.448 163 P HA -0.037 nan 4.420 nan 0.000 0.266 163 P C -0.401 176.774 177.300 -0.208 0.000 1.195 163 P CA 0.084 63.012 63.100 -0.286 0.000 0.768 163 P CB 0.886 32.402 31.700 -0.307 0.000 0.838 164 A N 4.236 127.006 122.820 -0.083 0.000 1.972 164 A HA -0.243 nan 4.320 nan 0.000 0.219 164 A C 2.079 179.651 177.584 -0.019 0.000 1.169 164 A CA 2.934 54.953 52.037 -0.031 0.000 0.635 164 A CB -0.717 18.271 19.000 -0.019 0.000 0.810 164 A HN 0.458 8.566 8.150 -0.070 0.000 0.446 165 D N -4.798 115.582 120.400 -0.033 0.000 2.310 165 D HA -0.232 nan 4.640 nan 0.000 0.212 165 D C 1.307 177.663 176.300 0.094 0.000 0.965 165 D CA 2.351 56.364 54.000 0.020 0.000 0.879 165 D CB -0.857 39.936 40.800 -0.011 0.000 0.921 165 D HN 0.453 8.768 8.370 -0.064 0.016 0.510 166 R N -2.473 118.036 120.500 0.014 0.000 2.393 166 R HA 0.210 nan 4.340 nan 0.000 0.244 166 R C -1.033 175.499 176.300 0.386 0.000 0.920 166 R CA -0.362 55.804 56.100 0.110 0.000 1.076 166 R CB 0.768 30.945 30.300 -0.205 0.000 1.119 166 R HN -0.654 7.397 8.270 -0.115 0.150 0.524 167 T N 0.904 115.613 114.554 0.258 0.000 2.823 167 T HA 0.498 nan 4.350 nan 0.000 0.279 167 T C -1.579 172.992 174.700 -0.215 0.000 0.998 167 T CA -0.625 61.562 62.100 0.144 0.000 0.994 167 T CB 1.562 70.489 68.868 0.098 0.000 0.960 167 T HN -0.660 7.488 8.240 0.149 0.181 0.448 168 K N 6.213 126.317 120.400 -0.493 0.000 2.507 168 K HA 0.362 nan 4.320 nan 0.000 0.252 168 K C -2.129 174.066 176.600 -0.677 0.000 0.943 168 K CA -0.905 54.866 56.287 -0.862 0.000 0.808 168 K CB 3.216 34.767 32.500 -1.582 0.000 1.142 168 K HN 0.435 8.504 8.250 -0.302 0.000 0.426 169 V N 5.745 125.297 119.914 -0.603 0.000 2.435 169 V HA 0.638 nan 4.120 nan 0.000 0.290 169 V C -0.650 175.128 176.094 -0.526 0.000 1.030 169 V CA -0.988 61.060 62.300 -0.420 0.000 0.881 169 V CB 1.080 32.809 31.823 -0.156 0.000 0.983 169 V HN 0.130 7.962 8.190 -0.597 0.000 0.445 170 F N 6.805 126.666 119.950 -0.148 0.000 2.347 170 F HA 0.310 nan 4.527 nan 0.000 0.366 170 F C -1.611 174.294 175.800 0.175 0.000 1.107 170 F CA -1.539 56.478 58.000 0.027 0.000 1.058 170 F CB 1.710 40.743 39.000 0.055 0.000 1.236 170 F HN 0.869 9.127 8.300 -0.070 0.000 0.456 171 c N 5.621 124.444 118.600 0.372 0.000 2.407 171 c HA 0.298 nan 4.570 nan 0.000 0.328 171 c C -1.058 173.247 174.090 0.358 0.000 1.137 171 c CA -1.403 55.160 56.329 0.391 0.000 1.390 171 c CB 0.814 43.460 42.510 0.227 0.000 1.989 171 c HN 0.453 8.843 8.230 0.266 0.000 0.432 172 N N 6.795 125.741 118.700 0.411 0.000 2.508 172 N HA 0.044 nan 4.740 nan 0.000 0.264 172 N C 0.250 175.839 175.510 0.132 0.000 1.216 172 N CA 0.163 53.317 53.050 0.174 0.000 0.943 172 N CB 1.265 39.735 38.487 -0.029 0.000 1.113 172 N HN 0.304 9.086 8.380 0.670 0.000 0.447 173 T N 1.245 115.850 114.554 0.085 0.000 2.888 173 T HA -0.079 nan 4.350 nan 0.000 0.301 173 T C 0.949 175.684 174.700 0.058 0.000 1.001 173 T CA 2.262 64.402 62.100 0.066 0.000 1.147 173 T CB 0.108 69.006 68.868 0.049 0.000 0.931 173 T HN 0.332 8.616 8.240 0.074 0.000 0.541 174 G N 7.250 116.085 108.800 0.058 0.000 2.195 174 G HA2 -0.330 nan 3.960 nan 0.000 0.246 174 G HA3 -0.330 nan 3.960 nan 0.000 0.246 174 G C -1.136 173.805 174.900 0.068 0.000 0.984 174 G CA -0.273 44.859 45.100 0.053 0.000 0.633 174 G HN 0.348 8.673 8.290 0.058 0.000 0.525 175 D N 2.171 122.631 120.400 0.100 0.000 2.422 175 D HA 0.181 nan 4.640 nan 0.000 0.227 175 D C 0.969 177.322 176.300 0.088 0.000 1.190 175 D CA -1.599 52.484 54.000 0.139 0.000 0.905 175 D CB -0.520 40.450 40.800 0.284 0.000 1.034 175 D HN -0.362 7.908 8.370 0.108 0.164 0.507 176 L N 4.901 126.142 121.223 0.031 0.000 2.187 176 L HA -0.377 nan 4.340 nan 0.000 0.213 176 L C 1.385 178.240 176.870 -0.027 0.000 1.100 176 L CA 2.426 57.265 54.840 -0.001 0.000 0.765 176 L CB -0.460 41.589 42.059 -0.016 0.000 0.904 176 L HN -0.134 8.113 8.230 0.028 0.000 0.437 177 V N -5.850 114.030 119.914 -0.056 0.000 2.913 177 V HA -0.186 nan 4.120 nan 0.000 0.260 177 V C 1.746 177.825 176.094 -0.026 0.000 1.098 177 V CA 2.454 64.709 62.300 -0.075 0.000 1.121 177 V CB -1.350 30.383 31.823 -0.150 0.000 0.714 177 V HN -0.518 7.789 8.190 -0.072 -0.160 0.487 178 c N -1.125 117.495 118.600 0.033 0.000 2.562 178 c HA 0.015 nan 4.570 nan 0.000 0.266 178 c C 0.898 174.989 174.090 0.002 0.000 1.382 178 c CA 2.116 58.468 56.329 0.039 0.000 1.742 178 c CB -1.363 41.216 42.510 0.116 0.000 1.812 178 c HN 0.007 8.130 8.230 0.063 0.146 0.559 179 T N -0.048 114.503 114.554 -0.005 0.000 3.266 179 T HA 0.271 nan 4.350 nan 0.000 0.278 179 T C 0.122 174.805 174.700 -0.028 0.000 1.010 179 T CA -0.215 61.879 62.100 -0.011 0.000 0.909 179 T CB -0.861 68.011 68.868 0.007 0.000 1.122 179 T HN -0.343 7.707 8.240 -0.004 0.188 0.536 180 G N 1.519 110.290 108.800 -0.049 0.000 2.176 180 G HA2 -0.317 nan 3.960 nan 0.000 0.232 180 G HA3 -0.317 nan 3.960 nan 0.000 0.232 180 G C -0.683 174.187 174.900 -0.050 0.000 0.986 180 G CA -0.028 45.039 45.100 -0.054 0.000 0.643 180 G HN -0.296 7.901 8.290 -0.059 0.057 0.522 181 S N 0.868 116.539 115.700 -0.048 0.000 2.726 181 S HA 0.261 nan 4.470 nan 0.000 0.308 181 S C -0.204 174.357 174.600 -0.065 0.000 1.115 181 S CA -0.979 57.193 58.200 -0.048 0.000 0.965 181 S CB 2.452 65.631 63.200 -0.035 0.000 1.145 181 S HN -0.517 7.765 8.310 -0.046 0.000 0.532 182 L N -0.437 120.749 121.223 -0.062 0.000 3.066 182 L HA 0.243 nan 4.340 nan 0.000 0.265 182 L C -0.355 176.466 176.870 -0.082 0.000 1.232 182 L CA -0.766 54.027 54.840 -0.078 0.000 1.031 182 L CB 0.449 42.473 42.059 -0.058 0.000 1.379 182 L HN 0.232 8.433 8.230 -0.048 0.000 0.563 183 I N 1.447 121.974 120.570 -0.071 0.000 2.441 183 I HA -0.070 nan 4.170 nan 0.000 0.287 183 I C -0.455 175.607 176.117 -0.093 0.000 1.049 183 I CA -0.990 60.277 61.300 -0.054 0.000 1.381 183 I CB -0.194 37.790 38.000 -0.027 0.000 1.409 183 I HN -0.559 7.545 8.210 -0.064 0.067 0.523 184 V N 7.396 127.271 119.914 -0.065 0.000 2.348 184 V HA 0.098 nan 4.120 nan 0.000 0.270 184 V C -1.090 175.041 176.094 0.062 0.000 1.037 184 V CA -0.225 62.030 62.300 -0.076 0.000 0.872 184 V CB 0.014 31.838 31.823 0.002 0.000 1.002 184 V HN 0.295 8.470 8.190 -0.024 0.000 0.464 185 A N 7.683 130.542 122.820 0.065 0.000 2.346 185 A HA 0.424 nan 4.320 nan 0.000 0.313 185 A C -0.196 177.526 177.584 0.230 0.000 1.140 185 A CA -1.243 50.873 52.037 0.133 0.000 0.826 185 A CB 1.992 21.038 19.000 0.078 0.000 1.332 185 A HN 0.031 8.177 8.150 -0.007 0.000 0.457 186 A N -0.786 122.169 122.820 0.225 0.000 1.927 186 A HA -0.178 nan 4.320 nan 0.000 0.220 186 A C -0.596 177.123 177.584 0.225 0.000 1.185 186 A CA 4.138 56.339 52.037 0.273 0.000 0.639 186 A CB -2.411 16.682 19.000 0.155 0.000 0.820 186 A HN 0.707 8.956 8.150 0.165 0.000 0.451 187 P HA -0.204 nan 4.420 nan 0.000 0.221 187 P C 1.314 178.609 177.300 -0.008 0.000 1.145 187 P CA 2.397 65.514 63.100 0.028 0.000 0.795 187 P CB -0.402 31.316 31.700 0.031 0.000 0.775 188 H N -0.314 118.731 119.070 -0.041 0.000 2.489 188 H HA -0.199 nan 4.556 nan 0.000 0.293 188 H C 0.866 176.112 175.328 -0.136 0.000 1.066 188 H CA 3.258 59.267 56.048 -0.066 0.000 1.305 188 H CB 0.115 29.684 29.762 -0.320 0.000 1.386 188 H HN -0.109 8.126 8.280 0.182 0.154 0.551 189 F N -4.271 115.771 119.950 0.152 0.000 2.684 189 F HA 0.216 nan 4.527 nan 0.000 0.298 189 F C -0.720 175.037 175.800 -0.072 0.000 1.120 189 F CA -1.166 56.879 58.000 0.074 0.000 1.332 189 F CB -0.432 38.624 39.000 0.093 0.000 0.986 189 F HN -0.329 7.926 8.300 0.184 0.156 0.524 190 A N -0.817 121.920 122.820 -0.139 0.000 2.965 190 A HA 0.262 nan 4.320 nan 0.000 0.304 190 A C -0.827 176.513 177.584 -0.406 0.000 1.214 190 A CA -0.266 51.637 52.037 -0.224 0.000 0.977 190 A CB -0.405 18.482 19.000 -0.187 0.000 1.127 190 A HN -0.673 7.137 8.150 -0.290 0.166 0.572 191 Y N -2.882 117.349 120.300 -0.115 0.000 2.458 191 Y HA 0.023 nan 4.550 nan 0.000 0.256 191 Y C 1.277 177.017 175.900 -0.268 0.000 1.159 191 Y CA -0.419 57.572 58.100 -0.181 0.000 1.261 191 Y CB -0.055 38.232 38.460 -0.289 0.000 1.119 191 Y HN -0.161 7.976 8.280 -0.134 0.064 0.524 192 G N 1.262 109.987 108.800 -0.125 0.000 2.553 192 G HA2 -0.349 nan 3.960 nan 0.000 0.218 192 G HA3 -0.349 nan 3.960 nan 0.000 0.218 192 G C -1.272 173.561 174.900 -0.111 0.000 1.195 192 G CA 2.640 47.658 45.100 -0.136 0.000 0.779 192 G HN 0.606 8.774 8.290 -0.114 0.054 0.577 193 P HA -0.174 nan 4.420 nan 0.000 0.216 193 P C 1.145 178.411 177.300 -0.057 0.000 1.150 193 P CA 2.735 65.805 63.100 -0.050 0.000 0.837 193 P CB -0.290 31.394 31.700 -0.026 0.000 0.786 194 D N -2.624 117.732 120.400 -0.073 0.000 2.117 194 D HA -0.246 nan 4.640 nan 0.000 0.198 194 D C 1.815 178.017 176.300 -0.163 0.000 0.982 194 D CA 3.246 57.134 54.000 -0.186 0.000 0.828 194 D CB -0.729 39.878 40.800 -0.321 0.000 0.967 194 D HN -0.649 7.694 8.370 -0.046 0.000 0.464 195 A N -1.236 121.497 122.820 -0.146 0.000 2.015 195 A HA -0.183 nan 4.320 nan 0.000 0.219 195 A C 1.056 178.585 177.584 -0.092 0.000 1.163 195 A CA 2.332 54.281 52.037 -0.147 0.000 0.646 195 A CB -0.429 18.340 19.000 -0.386 0.000 0.806 195 A HN -0.188 7.849 8.150 -0.189 0.000 0.448 196 R N -3.585 116.863 120.500 -0.088 0.000 2.210 196 R HA -0.057 nan 4.340 nan 0.000 0.203 196 R C 0.871 177.149 176.300 -0.035 0.000 1.010 196 R CA 1.573 57.636 56.100 -0.062 0.000 1.008 196 R CB 0.563 30.828 30.300 -0.058 0.000 0.923 196 R HN -0.426 7.659 8.270 -0.099 0.125 0.469 197 G N -1.794 106.993 108.800 -0.022 0.000 2.443 197 G HA2 0.441 nan 3.960 nan 0.000 0.188 197 G HA3 0.441 nan 3.960 nan 0.000 0.188 197 G C -1.937 172.995 174.900 0.054 0.000 1.654 197 G CA 0.345 45.452 45.100 0.010 0.000 0.685 197 G HN -0.345 7.818 8.290 -0.038 0.105 0.694 198 P HA -0.152 nan 4.420 nan 0.000 0.218 198 P C 1.103 178.589 177.300 0.311 0.000 1.148 198 P CA 2.371 65.600 63.100 0.216 0.000 0.822 198 P CB -0.238 31.660 31.700 0.329 0.000 0.784 199 A N -1.456 121.454 122.820 0.150 0.000 1.855 199 A HA -0.083 nan 4.320 nan 0.000 0.215 199 A C -0.877 176.850 177.584 0.239 0.000 1.191 199 A CA 4.796 56.979 52.037 0.243 0.000 0.613 199 A CB -2.620 16.460 19.000 0.135 0.000 0.829 199 A HN 0.371 8.500 8.150 -0.035 0.000 0.442 200 P HA -0.208 nan 4.420 nan 0.000 0.219 200 P C 1.574 178.917 177.300 0.072 0.000 1.150 200 P CA 2.531 65.659 63.100 0.047 0.000 0.814 200 P CB -0.562 31.121 31.700 -0.028 0.000 0.787 201 E N -0.354 119.909 120.200 0.104 0.000 2.058 201 E HA -0.366 nan 4.350 nan 0.000 0.194 201 E C 1.972 178.658 176.600 0.143 0.000 0.997 201 E CA 3.269 59.727 56.400 0.097 0.000 0.801 201 E CB -0.226 29.542 29.700 0.113 0.000 0.746 201 E HN -0.188 8.229 8.360 0.110 0.010 0.450 202 F N 0.564 120.567 119.950 0.087 0.000 2.102 202 F HA -0.340 nan 4.527 nan 0.000 0.298 202 F C 1.492 177.342 175.800 0.083 0.000 1.105 202 F CA 3.441 61.493 58.000 0.086 0.000 1.239 202 F CB 0.242 39.311 39.000 0.115 0.000 0.991 202 F HN -0.250 8.284 8.300 0.390 0.000 0.474 203 L N -1.321 119.991 121.223 0.148 0.000 2.042 203 L HA -0.506 nan 4.340 nan 0.000 0.210 203 L C 2.235 179.123 176.870 0.030 0.000 1.076 203 L CA 3.511 58.385 54.840 0.056 0.000 0.749 203 L CB -0.331 41.797 42.059 0.114 0.000 0.893 203 L HN -0.239 8.177 8.230 0.311 0.000 0.432 204 I N -1.721 118.879 120.570 0.049 0.000 2.226 204 I HA -0.616 nan 4.170 nan 0.000 0.245 204 I C 1.748 177.882 176.117 0.028 0.000 1.100 204 I CA 4.488 65.830 61.300 0.070 0.000 1.374 204 I CB -0.357 37.581 38.000 -0.103 0.000 1.057 204 I HN 0.309 8.541 8.210 0.038 0.000 0.413 205 E N 0.430 120.597 120.200 -0.055 0.000 2.077 205 E HA -0.402 nan 4.350 nan 0.000 0.193 205 E C 2.482 179.001 176.600 -0.135 0.000 0.989 205 E CA 3.542 59.890 56.400 -0.086 0.000 0.800 205 E CB -0.192 29.451 29.700 -0.096 0.000 0.746 205 E HN -0.244 8.083 8.360 -0.055 0.000 0.452 206 K N -1.921 118.326 120.400 -0.255 0.000 2.148 206 K HA -0.183 nan 4.320 nan 0.000 0.204 206 K C 2.804 179.345 176.600 -0.098 0.000 1.050 206 K CA 2.121 58.257 56.287 -0.250 0.000 0.942 206 K CB -0.311 31.932 32.500 -0.427 0.000 0.724 206 K HN -0.191 7.858 8.250 -0.335 0.000 0.446 207 V N 0.286 120.185 119.914 -0.024 0.000 2.323 207 V HA -0.354 nan 4.120 nan 0.000 0.244 207 V C 1.922 178.034 176.094 0.030 0.000 1.041 207 V CA 4.347 66.656 62.300 0.016 0.000 1.025 207 V CB -0.554 31.312 31.823 0.070 0.000 0.656 207 V HN -0.054 8.131 8.190 -0.009 0.000 0.451 208 R N -1.338 119.202 120.500 0.066 0.000 2.148 208 R HA -0.298 nan 4.340 nan 0.000 0.227 208 R C 2.436 178.739 176.300 0.005 0.000 1.103 208 R CA 3.229 59.360 56.100 0.051 0.000 0.983 208 R CB -0.390 29.940 30.300 0.051 0.000 0.874 208 R HN 0.331 8.652 8.270 0.085 0.000 0.451 209 A N -0.574 122.233 122.820 -0.022 0.000 1.933 209 A HA -0.167 nan 4.320 nan 0.000 0.218 209 A C 1.226 178.793 177.584 -0.028 0.000 1.175 209 A CA 2.903 54.921 52.037 -0.033 0.000 0.628 209 A CB -0.342 18.624 19.000 -0.056 0.000 0.814 209 A HN -0.053 7.958 8.150 -0.033 0.119 0.444 210 V N -6.693 113.204 119.914 -0.028 0.000 3.263 210 V HA 0.091 nan 4.120 nan 0.000 0.248 210 V C 1.492 177.573 176.094 -0.023 0.000 1.145 210 V CA 1.173 63.457 62.300 -0.027 0.000 1.107 210 V CB 0.194 31.999 31.823 -0.031 0.000 0.797 210 V HN -0.601 7.559 8.190 -0.030 0.012 0.467 211 R N -1.201 119.288 120.500 -0.019 0.000 2.254 211 R HA 0.082 nan 4.340 nan 0.000 0.195 211 R C 0.811 177.108 176.300 -0.005 0.000 0.957 211 R CA 0.339 56.428 56.100 -0.019 0.000 1.024 211 R CB 0.914 31.197 30.300 -0.029 0.000 0.952 211 R HN 0.312 8.573 8.270 -0.015 0.000 0.484 212 G N -0.552 108.250 108.800 0.002 0.000 2.542 212 G HA2 -0.338 nan 3.960 nan 0.000 0.235 212 G HA3 -0.338 nan 3.960 nan 0.000 0.235 212 G C -2.100 172.813 174.900 0.021 0.000 1.286 212 G CA -0.077 45.027 45.100 0.006 0.000 0.904 212 G HN -0.011 8.146 8.290 0.001 0.134 0.577 213 S N 0.000 115.711 115.700 0.018 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.216 58.200 0.027 0.000 1.107 213 S CB 0.000 63.211 63.200 0.018 0.000 0.593 213 S HN 0.000 8.316 8.310 0.010 0.000 0.517