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 1cue_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSLGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcNTGDL VcTGSLIVAA PHLAYGPDAR 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 0.000 176.305 176.300 0.008 0.000 0.893 17 R CA 0.000 56.101 56.100 0.002 0.000 0.921 17 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 18 T N -2.119 112.442 114.554 0.011 0.000 3.113 18 T HA 0.065 nan 4.350 nan 0.000 0.256 18 T C -0.795 173.924 174.700 0.033 0.000 1.131 18 T CA 1.001 63.114 62.100 0.023 0.000 1.074 18 T CB 0.261 69.142 68.868 0.020 0.000 0.944 18 T HN 0.018 8.262 8.240 0.007 0.000 0.516 19 T N 3.974 118.542 114.554 0.024 0.000 2.841 19 T HA 0.269 nan 4.350 nan 0.000 0.285 19 T C -1.711 173.000 174.700 0.018 0.000 0.991 19 T CA -0.242 61.871 62.100 0.022 0.000 0.966 19 T CB 1.432 70.306 68.868 0.010 0.000 0.962 19 T HN -0.291 7.918 8.240 0.016 0.040 0.438 20 R N 4.268 124.782 120.500 0.024 0.000 2.533 20 R HA 0.305 nan 4.340 nan 0.000 0.288 20 R C -2.177 174.122 176.300 -0.003 0.000 1.039 20 R CA -1.492 54.617 56.100 0.016 0.000 0.909 20 R CB 3.323 33.652 30.300 0.048 0.000 1.195 20 R HN 0.178 8.615 8.270 0.030 -0.149 0.438 21 D N 4.390 124.765 120.400 -0.041 0.000 2.945 21 D HA 0.234 nan 4.640 nan 0.000 0.366 21 D C -0.193 176.012 176.300 -0.159 0.000 1.352 21 D CA 0.009 53.962 54.000 -0.078 0.000 0.810 21 D CB 1.227 41.984 40.800 -0.073 0.000 1.170 21 D HN 0.371 8.712 8.370 -0.048 0.000 0.461 22 D N 1.527 121.823 120.400 -0.173 0.000 2.178 22 D HA -0.227 nan 4.640 nan 0.000 0.201 22 D C 1.636 177.485 176.300 -0.752 0.000 0.980 22 D CA 3.665 57.421 54.000 -0.407 0.000 0.842 22 D CB -0.218 40.432 40.800 -0.250 0.000 0.948 22 D HN 0.036 8.357 8.370 -0.080 0.000 0.472 23 L N -0.901 120.090 121.223 -0.387 0.000 2.044 23 L HA -0.184 nan 4.340 nan 0.000 0.205 23 L C 1.607 178.290 176.870 -0.312 0.000 1.075 23 L CA 2.924 57.575 54.840 -0.315 0.000 0.747 23 L CB -0.090 41.984 42.059 0.026 0.000 0.903 23 L HN -0.612 7.513 8.230 -0.174 0.000 0.435 24 I N -1.994 118.451 120.570 -0.209 0.000 2.226 24 I HA -0.549 nan 4.170 nan 0.000 0.245 24 I C 2.070 178.072 176.117 -0.192 0.000 1.100 24 I CA 3.431 64.639 61.300 -0.152 0.000 1.374 24 I CB -0.356 37.581 38.000 -0.105 0.000 1.057 24 I HN -0.391 7.712 8.210 -0.179 0.000 0.413 25 N N -1.701 116.844 118.700 -0.259 0.000 2.446 25 N HA -0.067 nan 4.740 nan 0.000 0.179 25 N C 0.754 176.075 175.510 -0.316 0.000 1.054 25 N CA 0.758 53.665 53.050 -0.238 0.000 0.905 25 N CB 0.027 38.389 38.487 -0.209 0.000 0.973 25 N HN -0.220 7.992 8.380 -0.281 0.000 0.448 26 G N -0.085 108.358 108.800 -0.594 0.000 2.441 26 G HA2 -0.057 nan 3.960 nan 0.000 0.243 26 G HA3 -0.057 nan 3.960 nan 0.000 0.243 26 G C -1.696 173.094 174.900 -0.184 0.000 1.281 26 G CA -0.416 44.248 45.100 -0.728 0.000 0.854 26 G HN -0.530 7.178 8.290 -0.702 0.162 0.560 27 N N 2.244 120.990 118.700 0.075 0.000 2.472 27 N HA 0.049 nan 4.740 nan 0.000 0.277 27 N C 0.619 176.295 175.510 0.277 0.000 1.081 27 N CA 0.519 53.652 53.050 0.139 0.000 0.973 27 N CB 1.431 39.986 38.487 0.114 0.000 1.105 27 N HN 0.149 8.614 8.380 0.142 0.000 0.470 28 S N 6.000 121.816 115.700 0.192 0.000 2.383 28 S HA -0.275 nan 4.470 nan 0.000 0.229 28 S C 1.195 175.870 174.600 0.124 0.000 1.030 28 S CA 2.794 61.102 58.200 0.179 0.000 1.002 28 S CB 0.157 63.423 63.200 0.111 0.000 0.829 28 S HN 0.721 9.107 8.310 0.127 0.000 0.467 29 A N -2.126 120.753 122.820 0.098 0.000 2.121 29 A HA -0.016 nan 4.320 nan 0.000 0.218 29 A C 0.302 177.926 177.584 0.066 0.000 1.154 29 A CA 1.513 53.589 52.037 0.066 0.000 0.679 29 A CB -0.312 18.720 19.000 0.053 0.000 0.795 29 A HN 0.105 8.306 8.150 0.096 0.007 0.458 30 S N -2.138 113.628 115.700 0.111 0.000 2.256 30 S HA 0.193 nan 4.470 nan 0.000 0.210 30 S C -0.357 174.284 174.600 0.068 0.000 1.329 30 S CA -1.464 56.792 58.200 0.093 0.000 1.267 30 S CB 0.374 63.649 63.200 0.126 0.000 1.086 30 S HN -0.639 7.614 8.310 0.165 0.156 0.468 31 c N 2.323 120.884 118.600 -0.065 0.000 2.634 31 c HA -0.091 nan 4.570 nan 0.000 0.418 31 c C 0.957 174.690 174.090 -0.595 0.000 1.373 31 c CA 1.374 57.467 56.329 -0.393 0.000 1.756 31 c CB -0.532 41.827 42.510 -0.252 0.000 2.589 31 c HN -0.040 8.172 8.230 -0.029 0.000 0.602 32 A N 5.249 127.343 122.820 -1.209 0.000 2.366 32 A HA -0.009 nan 4.320 nan 0.000 0.250 32 A C -0.591 176.663 177.584 -0.549 0.000 1.099 32 A CA -0.014 51.507 52.037 -0.859 0.000 0.794 32 A CB 0.827 19.107 19.000 -1.200 0.000 1.056 32 A HN 0.377 7.126 8.150 -2.335 0.000 0.499 33 D N -2.131 118.042 120.400 -0.380 0.000 2.271 33 D HA 0.106 nan 4.640 nan 0.000 0.206 33 D C -0.473 175.647 176.300 -0.300 0.000 0.967 33 D CA 2.192 56.017 54.000 -0.292 0.000 0.867 33 D CB 1.225 41.883 40.800 -0.237 0.000 0.960 33 D HN -0.366 7.695 8.370 -0.350 0.099 0.509 34 V N -1.557 118.144 119.914 -0.356 0.000 2.638 34 V HA 0.594 nan 4.120 nan 0.000 0.306 34 V C -1.901 174.099 176.094 -0.157 0.000 1.052 34 V CA -0.813 61.298 62.300 -0.315 0.000 0.885 34 V CB 2.978 34.423 31.823 -0.630 0.000 0.999 34 V HN -0.603 7.357 8.190 -0.383 0.000 0.424 35 I N 4.762 125.327 120.570 -0.008 0.000 2.418 35 I HA 0.647 nan 4.170 nan 0.000 0.287 35 I C -2.077 174.189 176.117 0.248 0.000 1.008 35 I CA -1.308 60.080 61.300 0.146 0.000 1.104 35 I CB 3.090 41.190 38.000 0.165 0.000 1.264 35 I HN 0.376 8.584 8.210 -0.004 0.000 0.438 36 F N 8.856 128.876 119.950 0.116 0.000 2.415 36 F HA 0.646 nan 4.527 nan 0.000 0.348 36 F C -2.501 173.369 175.800 0.118 0.000 1.119 36 F CA -2.353 55.727 58.000 0.133 0.000 1.069 36 F CB 2.670 41.761 39.000 0.152 0.000 1.124 36 F HN 0.796 9.336 8.300 0.400 0.000 0.472 37 I N 8.346 128.732 120.570 -0.307 0.000 2.362 37 I HA 0.421 nan 4.170 nan 0.000 0.289 37 I C -2.558 173.196 176.117 -0.605 0.000 0.994 37 I CA -1.075 59.984 61.300 -0.403 0.000 1.158 37 I CB 1.848 39.546 38.000 -0.504 0.000 1.315 37 I HN 0.231 8.313 8.210 -0.213 0.000 0.451 38 Y N 9.249 129.172 120.300 -0.629 0.000 2.409 38 Y HA 0.486 nan 4.550 nan 0.000 0.343 38 Y C -2.852 172.932 175.900 -0.193 0.000 0.973 38 Y CA -2.256 55.535 58.100 -0.515 0.000 1.064 38 Y CB 4.196 42.359 38.460 -0.495 0.000 1.207 38 Y HN 0.574 8.711 8.280 -0.239 0.000 0.452 39 A N 6.106 128.458 122.820 -0.779 0.000 2.318 39 A HA 0.568 nan 4.320 nan 0.000 0.324 39 A C -2.357 174.930 177.584 -0.496 0.000 1.170 39 A CA -2.294 49.462 52.037 -0.469 0.000 0.810 39 A CB 2.501 21.256 19.000 -0.408 0.000 1.198 39 A HN 0.753 8.367 8.150 -0.894 0.000 0.484 40 R N 2.215 122.717 120.500 0.004 0.000 2.649 40 R HA 0.393 nan 4.340 nan 0.000 0.270 40 R C 0.117 176.560 176.300 0.237 0.000 1.105 40 R CA -0.881 55.332 56.100 0.188 0.000 1.193 40 R CB 1.093 31.538 30.300 0.241 0.000 1.120 40 R HN 0.453 8.848 8.270 0.208 0.000 0.561 41 G N -1.999 106.954 108.800 0.254 0.000 2.563 41 G HA2 0.146 nan 3.960 nan 0.000 0.283 41 G HA3 0.146 nan 3.960 nan 0.000 0.283 41 G C -1.260 173.668 174.900 0.045 0.000 1.309 41 G CA -1.537 43.597 45.100 0.057 0.000 1.022 41 G HN -0.090 8.739 8.290 0.379 -0.311 0.501 42 S N -0.965 114.735 115.700 -0.000 0.000 2.549 42 S HA -0.165 nan 4.470 nan 0.000 0.283 42 S C 0.241 174.847 174.600 0.011 0.000 1.320 42 S CA 2.462 60.660 58.200 -0.004 0.000 1.058 42 S CB 0.426 63.629 63.200 0.005 0.000 0.882 42 S HN 0.121 8.401 8.310 -0.048 0.000 0.498 43 T N 3.223 117.761 114.554 -0.028 0.000 6.157 43 T HA -0.326 nan 4.350 nan 0.000 0.281 43 T C -0.064 174.634 174.700 -0.003 0.000 2.039 43 T CA 1.598 63.686 62.100 -0.020 0.000 3.312 43 T CB -1.425 67.446 68.868 0.006 0.000 1.589 43 T HN 0.646 8.846 8.240 -0.067 0.000 1.129 44 E N 0.570 120.775 120.200 0.009 0.000 2.349 44 E HA 0.138 nan 4.350 nan 0.000 0.262 44 E C -0.324 176.282 176.600 0.010 0.000 1.088 44 E CA -0.270 56.154 56.400 0.042 0.000 0.899 44 E CB 1.661 31.422 29.700 0.103 0.000 1.044 44 E HN -0.716 7.606 8.360 -0.011 0.032 0.420 45 T N -2.775 111.792 114.554 0.022 0.000 2.862 45 T HA 0.156 nan 4.350 nan 0.000 0.276 45 T C 0.342 175.054 174.700 0.021 0.000 0.974 45 T CA -1.217 60.888 62.100 0.009 0.000 0.966 45 T CB 1.637 70.510 68.868 0.009 0.000 1.072 45 T HN 0.107 8.368 8.240 0.035 0.000 0.538 46 G N 2.087 110.893 108.800 0.010 0.000 2.574 46 G HA2 -0.384 nan 3.960 nan 0.000 0.282 46 G HA3 -0.384 nan 3.960 nan 0.000 0.282 46 G C -0.251 174.667 174.900 0.030 0.000 1.257 46 G CA 1.501 46.612 45.100 0.018 0.000 0.956 46 G HN 0.143 8.432 8.290 -0.000 0.000 0.560 47 N N 0.102 118.834 118.700 0.053 0.000 2.177 47 N HA 0.143 nan 4.740 nan 0.000 0.218 47 N C 0.376 175.982 175.510 0.160 0.000 1.182 47 N CA -0.027 53.073 53.050 0.084 0.000 0.882 47 N CB 1.378 39.905 38.487 0.067 0.000 1.052 47 N HN 0.119 8.440 8.380 0.050 0.089 0.519 48 L N -2.197 119.125 121.223 0.164 0.000 2.575 48 L HA 0.168 nan 4.340 nan 0.000 0.228 48 L C 0.223 177.242 176.870 0.249 0.000 1.075 48 L CA 0.333 55.319 54.840 0.244 0.000 0.867 48 L CB 0.891 43.014 42.059 0.107 0.000 1.097 48 L HN 0.048 8.344 8.230 0.109 0.000 0.485 49 G N -0.895 107.998 108.800 0.155 0.000 2.564 49 G HA2 -0.464 nan 3.960 nan 0.000 0.273 49 G HA3 -0.464 nan 3.960 nan 0.000 0.273 49 G C -0.300 174.639 174.900 0.065 0.000 1.242 49 G CA 0.877 46.057 45.100 0.133 0.000 0.951 49 G HN -0.423 7.937 8.290 0.116 0.000 0.564 50 T N -3.122 111.456 114.554 0.041 0.000 3.054 50 T HA 0.119 nan 4.350 nan 0.000 0.259 50 T C 0.857 175.472 174.700 -0.142 0.000 1.092 50 T CA 1.576 63.648 62.100 -0.047 0.000 1.121 50 T CB 0.448 69.286 68.868 -0.050 0.000 0.912 50 T HN -0.023 8.643 8.240 0.091 -0.372 0.489 51 L N -1.351 119.756 121.223 -0.194 0.000 2.388 51 L HA 0.381 nan 4.340 nan 0.000 0.209 51 L C 1.806 178.456 176.870 -0.367 0.000 1.061 51 L CA 0.584 55.211 54.840 -0.354 0.000 0.834 51 L CB 0.269 41.967 42.059 -0.602 0.000 1.029 51 L HN -0.522 7.655 8.230 -0.089 0.000 0.473 52 G N 0.125 108.672 108.800 -0.421 0.000 2.529 52 G HA2 -0.239 nan 3.960 nan 0.000 0.219 52 G HA3 -0.239 nan 3.960 nan 0.000 0.219 52 G C -1.843 172.914 174.900 -0.239 0.000 1.177 52 G CA 3.444 48.184 45.100 -0.601 0.000 0.773 52 G HN -0.316 7.851 8.290 -0.205 0.000 0.573 53 P HA -0.222 nan 4.420 nan 0.000 0.216 53 P C 2.029 179.277 177.300 -0.086 0.000 1.153 53 P CA 3.210 66.266 63.100 -0.074 0.000 0.858 53 P CB -0.365 31.303 31.700 -0.054 0.000 0.789 54 S N -0.954 114.675 115.700 -0.120 0.000 2.356 54 S HA -0.322 nan 4.470 nan 0.000 0.223 54 S C 2.310 176.844 174.600 -0.110 0.000 1.032 54 S CA 3.641 61.773 58.200 -0.113 0.000 1.005 54 S CB -0.464 62.651 63.200 -0.141 0.000 0.867 54 S HN -0.661 7.563 8.310 -0.143 0.000 0.449 55 I N 1.227 121.715 120.570 -0.138 0.000 2.163 55 I HA -0.484 nan 4.170 nan 0.000 0.240 55 I C 1.392 177.424 176.117 -0.142 0.000 1.081 55 I CA 3.726 64.942 61.300 -0.140 0.000 1.353 55 I CB -0.225 37.686 38.000 -0.148 0.000 1.054 55 I HN -0.799 7.306 8.210 -0.176 0.000 0.407 56 A N -0.598 122.168 122.820 -0.090 0.000 1.892 56 A HA -0.451 nan 4.320 nan 0.000 0.218 56 A C 1.984 179.556 177.584 -0.020 0.000 1.188 56 A CA 3.571 55.596 52.037 -0.020 0.000 0.631 56 A CB -0.993 18.033 19.000 0.042 0.000 0.822 56 A HN 0.277 8.374 8.150 -0.088 0.000 0.447 57 S N -1.348 114.331 115.700 -0.034 0.000 2.370 57 S HA -0.424 nan 4.470 nan 0.000 0.226 57 S C 2.304 176.877 174.600 -0.046 0.000 1.033 57 S CA 4.593 62.775 58.200 -0.029 0.000 1.011 57 S CB -0.542 62.636 63.200 -0.037 0.000 0.852 57 S HN 0.086 8.368 8.310 -0.047 0.000 0.457 58 N N 1.847 120.506 118.700 -0.069 0.000 2.244 58 N HA -0.217 nan 4.740 nan 0.000 0.183 58 N C 2.139 177.576 175.510 -0.122 0.000 1.016 58 N CA 3.137 56.133 53.050 -0.090 0.000 0.866 58 N CB 0.073 38.507 38.487 -0.088 0.000 0.980 58 N HN -0.705 7.631 8.380 -0.074 0.000 0.430 59 L N -0.038 121.129 121.223 -0.094 0.000 2.109 59 L HA -0.356 nan 4.340 nan 0.000 0.207 59 L C 1.676 178.549 176.870 0.005 0.000 1.086 59 L CA 3.463 58.271 54.840 -0.054 0.000 0.760 59 L CB -0.300 41.797 42.059 0.064 0.000 0.910 59 L HN -0.134 7.955 8.230 -0.085 0.090 0.437 60 E N -0.165 120.058 120.200 0.039 0.000 2.085 60 E HA -0.468 nan 4.350 nan 0.000 0.194 60 E C 2.835 179.427 176.600 -0.013 0.000 0.994 60 E CA 3.516 59.950 56.400 0.057 0.000 0.801 60 E CB -0.350 29.378 29.700 0.048 0.000 0.743 60 E HN -0.081 8.295 8.360 0.027 0.000 0.453 61 S N 0.341 116.000 115.700 -0.068 0.000 2.368 61 S HA -0.319 nan 4.470 nan 0.000 0.225 61 S C 1.839 176.336 174.600 -0.171 0.000 1.030 61 S CA 2.679 60.822 58.200 -0.094 0.000 0.999 61 S CB -0.087 63.054 63.200 -0.098 0.000 0.844 61 S HN -0.208 8.063 8.310 -0.065 0.000 0.459 62 A N -0.585 122.031 122.820 -0.340 0.000 1.969 62 A HA -0.146 nan 4.320 nan 0.000 0.218 62 A C 0.856 178.098 177.584 -0.569 0.000 1.169 62 A CA 2.747 54.432 52.037 -0.586 0.000 0.635 62 A CB 0.291 18.672 19.000 -1.033 0.000 0.810 62 A HN -0.401 7.466 8.150 -0.339 0.080 0.445 63 F N -7.043 112.894 119.950 -0.021 0.000 2.767 63 F HA 0.131 nan 4.527 nan 0.000 0.323 63 F C -0.352 175.440 175.800 -0.013 0.000 1.091 63 F CA -0.948 57.039 58.000 -0.021 0.000 1.192 63 F CB 1.864 40.848 39.000 -0.027 0.000 1.056 63 F HN -0.420 7.725 8.300 -0.259 0.000 0.571 64 G N -0.052 108.820 108.800 0.120 0.000 2.705 64 G HA2 -0.337 nan 3.960 nan 0.000 0.686 64 G HA3 -0.337 nan 3.960 nan 0.000 0.686 64 G C -0.009 174.958 174.900 0.111 0.000 1.285 64 G CA -0.639 44.513 45.100 0.087 0.000 0.800 64 G HN -0.367 7.869 8.290 0.060 0.090 0.611 65 K N 0.807 121.261 120.400 0.090 0.000 2.074 65 K HA -0.322 nan 4.320 nan 0.000 0.209 65 K C 1.615 178.298 176.600 0.139 0.000 1.048 65 K CA 2.701 59.054 56.287 0.110 0.000 0.926 65 K CB -0.323 32.230 32.500 0.088 0.000 0.713 65 K HN 0.358 8.649 8.250 0.068 0.000 0.444 66 D N -3.683 116.782 120.400 0.108 0.000 2.349 66 D HA 0.009 nan 4.640 nan 0.000 0.215 66 D C 0.666 176.981 176.300 0.024 0.000 1.016 66 D CA 1.298 55.360 54.000 0.103 0.000 0.870 66 D CB -0.301 40.547 40.800 0.079 0.000 0.917 66 D HN 0.060 8.473 8.370 0.087 0.008 0.524 67 G N -1.685 107.136 108.800 0.035 0.000 2.777 67 G HA2 -0.021 nan 3.960 nan 0.000 0.211 67 G HA3 -0.021 nan 3.960 nan 0.000 0.211 67 G C -2.213 172.619 174.900 -0.114 0.000 1.149 67 G CA 0.362 45.443 45.100 -0.032 0.000 0.785 67 G HN -0.343 7.833 8.290 0.088 0.167 0.536 68 V N -1.203 118.707 119.914 -0.007 0.000 2.612 68 V HA 0.515 nan 4.120 nan 0.000 0.301 68 V C -2.104 174.133 176.094 0.238 0.000 1.059 68 V CA -1.645 60.673 62.300 0.031 0.000 0.886 68 V CB 1.574 33.501 31.823 0.175 0.000 1.007 68 V HN -0.926 7.262 8.190 0.080 0.049 0.426 69 W N 8.594 129.925 121.300 0.052 0.000 2.351 69 W HA 0.330 nan 4.660 nan 0.000 0.311 69 W C -1.586 175.001 176.519 0.113 0.000 1.168 69 W CA -3.282 54.102 57.345 0.065 0.000 1.200 69 W CB 1.420 30.904 29.460 0.041 0.000 1.221 69 W HN 0.467 8.708 8.180 0.102 0.000 0.519 70 I N 3.437 124.205 120.570 0.329 0.000 2.362 70 I HA 0.512 nan 4.170 nan 0.000 0.289 70 I C -2.687 173.528 176.117 0.163 0.000 0.994 70 I CA -2.078 59.397 61.300 0.292 0.000 1.158 70 I CB 2.816 40.991 38.000 0.291 0.000 1.315 70 I HN 0.238 8.952 8.210 0.280 -0.336 0.451 71 Q N 8.711 128.583 119.800 0.119 0.000 2.309 71 Q HA 0.602 nan 4.340 nan 0.000 0.270 71 Q C -1.255 174.737 176.000 -0.013 0.000 1.023 71 Q CA -2.323 53.493 55.803 0.022 0.000 0.758 71 Q CB 3.549 32.279 28.738 -0.012 0.000 1.247 71 Q HN 0.803 9.158 8.270 0.142 0.000 0.455 72 G N 3.450 112.262 108.800 0.019 0.000 2.451 72 G HA2 0.505 nan 3.960 nan 0.000 0.303 72 G HA3 0.505 nan 3.960 nan 0.000 0.303 72 G C -1.876 173.021 174.900 -0.006 0.000 1.166 72 G CA -1.463 43.664 45.100 0.046 0.000 0.884 72 G HN 0.056 8.358 8.290 0.020 0.000 0.514 73 V N 1.826 121.735 119.914 -0.008 0.000 2.372 73 V HA 0.073 nan 4.120 nan 0.000 0.261 73 V C -0.454 175.710 176.094 0.117 0.000 1.055 73 V CA 0.694 62.993 62.300 -0.001 0.000 0.930 73 V CB -1.465 30.308 31.823 -0.085 0.000 1.031 73 V HN -0.005 8.184 8.190 -0.002 0.000 0.479 74 G N 3.095 111.934 108.800 0.065 0.000 3.410 74 G HA2 0.309 nan 3.960 nan 0.000 0.189 74 G HA3 0.309 nan 3.960 nan 0.000 0.189 74 G C -0.652 174.284 174.900 0.060 0.000 1.404 74 G CA -1.393 43.744 45.100 0.061 0.000 0.898 74 G HN -0.578 7.726 8.290 0.022 0.000 0.650 75 G N 1.313 110.129 108.800 0.025 0.000 2.665 75 G HA2 -0.499 nan 3.960 nan 0.000 0.326 75 G HA3 -0.499 nan 3.960 nan 0.000 0.326 75 G C 0.148 175.067 174.900 0.032 0.000 1.231 75 G CA 1.578 46.690 45.100 0.020 0.000 0.992 75 G HN 0.004 8.302 8.290 0.013 0.000 0.549 76 A N 2.829 125.677 122.820 0.046 0.000 2.119 76 A HA -0.019 nan 4.320 nan 0.000 0.216 76 A C 0.141 177.791 177.584 0.111 0.000 1.152 76 A CA 0.643 52.713 52.037 0.055 0.000 0.708 76 A CB 0.636 19.663 19.000 0.046 0.000 0.805 76 A HN -0.300 8.186 8.150 0.042 -0.311 0.460 77 Y N 0.363 120.649 120.300 -0.023 0.000 2.539 77 Y HA -0.052 nan 4.550 nan 0.000 0.352 77 Y C -0.539 175.351 175.900 -0.017 0.000 1.004 77 Y CA -1.465 56.621 58.100 -0.024 0.000 1.278 77 Y CB -0.207 38.231 38.460 -0.037 0.000 1.136 77 Y HN 0.016 8.279 8.280 0.187 0.129 0.528 78 R N 9.016 129.406 120.500 -0.183 0.000 2.246 78 R HA -0.153 nan 4.340 nan 0.000 0.199 78 R C -0.848 175.207 176.300 -0.409 0.000 0.984 78 R CA -0.587 55.370 56.100 -0.237 0.000 1.015 78 R CB 0.251 30.494 30.300 -0.095 0.000 0.930 78 R HN -0.169 8.106 8.270 0.008 0.000 0.475 79 A N -1.259 121.102 122.820 -0.764 0.000 2.687 79 A HA -0.252 nan 4.320 nan 0.000 0.299 79 A C -0.722 176.733 177.584 -0.214 0.000 1.497 79 A CA 0.643 52.292 52.037 -0.646 0.000 0.751 79 A CB -1.948 16.643 19.000 -0.680 0.000 1.048 79 A HN 0.141 7.718 8.150 -0.883 0.043 0.464 80 T N 1.168 115.652 114.554 -0.116 0.000 2.779 80 T HA 0.060 nan 4.350 nan 0.000 0.296 80 T C 1.163 175.854 174.700 -0.016 0.000 0.938 80 T CA 0.409 62.478 62.100 -0.051 0.000 1.119 80 T CB 0.371 69.222 68.868 -0.029 0.000 0.891 80 T HN -0.016 8.157 8.240 -0.111 0.000 0.526 81 L N 8.322 129.535 121.223 -0.016 0.000 2.051 81 L HA -0.310 nan 4.340 nan 0.000 0.214 81 L C 1.583 178.452 176.870 -0.002 0.000 1.076 81 L CA 3.343 58.180 54.840 -0.005 0.000 0.758 81 L CB -0.464 41.592 42.059 -0.005 0.000 0.890 81 L HN 0.657 8.872 8.230 -0.024 0.000 0.433 82 G N -4.368 104.431 108.800 -0.002 0.000 2.450 82 G HA2 -0.345 nan 3.960 nan 0.000 0.220 82 G HA3 -0.345 nan 3.960 nan 0.000 0.220 82 G C 1.208 176.111 174.900 0.006 0.000 1.130 82 G CA 2.011 47.110 45.100 -0.000 0.000 0.760 82 G HN 0.302 8.576 8.290 -0.005 0.013 0.557 83 D N 1.465 121.875 120.400 0.017 0.000 2.378 83 D HA -0.110 nan 4.640 nan 0.000 0.222 83 D C 2.277 178.592 176.300 0.024 0.000 0.980 83 D CA 2.183 56.199 54.000 0.028 0.000 0.907 83 D CB -0.686 40.147 40.800 0.054 0.000 0.899 83 D HN -0.252 7.987 8.370 0.017 0.142 0.527 84 N N 0.044 118.754 118.700 0.015 0.000 2.381 84 N HA -0.257 nan 4.740 nan 0.000 0.182 84 N C 0.328 175.834 175.510 -0.007 0.000 1.025 84 N CA 2.552 55.605 53.050 0.004 0.000 0.888 84 N CB -0.178 38.302 38.487 -0.013 0.000 0.965 84 N HN -0.350 7.989 8.380 0.012 0.048 0.438 85 A N -2.763 120.054 122.820 -0.005 0.000 2.218 85 A HA 0.019 nan 4.320 nan 0.000 0.209 85 A C 0.375 177.955 177.584 -0.006 0.000 1.168 85 A CA 0.029 52.060 52.037 -0.009 0.000 0.804 85 A CB 0.400 19.395 19.000 -0.009 0.000 0.834 85 A HN -0.495 7.617 8.150 -0.001 0.036 0.482 86 L N 0.092 121.314 121.223 -0.001 0.000 2.473 86 L HA 0.154 nan 4.340 nan 0.000 0.268 86 L C -0.555 176.313 176.870 -0.003 0.000 1.215 86 L CA -1.434 53.407 54.840 0.001 0.000 0.823 86 L CB -1.106 40.957 42.059 0.008 0.000 1.099 86 L HN -0.615 7.445 8.230 0.004 0.172 0.483 87 P HA -0.275 nan 4.420 nan 0.000 0.217 87 P C 0.791 178.087 177.300 -0.008 0.000 1.158 87 P CA 3.053 66.149 63.100 -0.006 0.000 0.887 87 P CB 0.061 31.758 31.700 -0.004 0.000 0.792 88 R N -6.233 114.265 120.500 -0.004 0.000 2.388 88 R HA 0.067 nan 4.340 nan 0.000 0.247 88 R C 0.381 176.681 176.300 -0.000 0.000 0.931 88 R CA -0.596 55.502 56.100 -0.002 0.000 1.082 88 R CB -0.455 29.844 30.300 -0.001 0.000 1.135 88 R HN 0.036 8.305 8.270 -0.002 0.000 0.525 89 G N -1.581 107.218 108.800 -0.003 0.000 2.153 89 G HA2 -0.290 nan 3.960 nan 0.000 0.252 89 G HA3 -0.290 nan 3.960 nan 0.000 0.252 89 G C -1.940 172.969 174.900 0.014 0.000 0.994 89 G CA 0.447 45.547 45.100 0.001 0.000 0.698 89 G HN 0.049 8.147 8.290 -0.006 0.188 0.521 90 T N -3.208 111.354 114.554 0.014 0.000 2.749 90 T HA 0.174 nan 4.350 nan 0.000 0.310 90 T C -1.847 172.868 174.700 0.024 0.000 1.496 90 T CA -1.236 60.879 62.100 0.026 0.000 1.006 90 T CB 2.378 71.239 68.868 -0.013 0.000 1.457 90 T HN -0.738 7.468 8.240 0.008 0.039 0.497 91 S N 1.191 116.917 115.700 0.044 0.000 2.603 91 S HA 0.306 nan 4.470 nan 0.000 0.268 91 S C 1.358 175.969 174.600 0.019 0.000 1.317 91 S CA -0.730 57.491 58.200 0.035 0.000 1.012 91 S CB 1.187 64.418 63.200 0.051 0.000 0.926 91 S HN 0.321 8.674 8.310 0.073 0.000 0.539 92 S N 3.838 119.547 115.700 0.013 0.000 2.383 92 S HA -0.221 nan 4.470 nan 0.000 0.227 92 S C 1.671 176.276 174.600 0.009 0.000 1.026 92 S CA 3.255 61.459 58.200 0.007 0.000 0.981 92 S CB -0.607 62.597 63.200 0.006 0.000 0.818 92 S HN 0.650 8.968 8.310 0.015 0.000 0.472 93 A N 1.072 123.904 122.820 0.019 0.000 1.940 93 A HA -0.169 nan 4.320 nan 0.000 0.219 93 A C 1.782 179.384 177.584 0.029 0.000 1.176 93 A CA 2.869 54.921 52.037 0.024 0.000 0.631 93 A CB -1.079 17.940 19.000 0.032 0.000 0.814 93 A HN 0.251 8.414 8.150 0.021 0.000 0.446 94 A N -1.285 121.559 122.820 0.040 0.000 1.898 94 A HA -0.284 nan 4.320 nan 0.000 0.216 94 A C 1.974 179.519 177.584 -0.066 0.000 1.181 94 A CA 2.767 54.811 52.037 0.011 0.000 0.620 94 A CB -0.681 18.329 19.000 0.016 0.000 0.819 94 A HN -0.589 7.592 8.150 0.052 0.000 0.442 95 I N -1.330 119.208 120.570 -0.053 0.000 2.151 95 I HA -0.644 nan 4.170 nan 0.000 0.243 95 I C 1.762 177.870 176.117 -0.015 0.000 1.080 95 I CA 4.059 65.335 61.300 -0.041 0.000 1.339 95 I CB -0.417 37.570 38.000 -0.023 0.000 1.039 95 I HN -0.602 7.585 8.210 -0.038 0.000 0.409 96 R N -0.823 119.674 120.500 -0.005 0.000 2.096 96 R HA -0.435 nan 4.340 nan 0.000 0.235 96 R C 1.985 178.286 176.300 0.002 0.000 1.127 96 R CA 3.874 59.977 56.100 0.005 0.000 0.968 96 R CB -0.249 30.055 30.300 0.007 0.000 0.861 96 R HN 0.216 8.484 8.270 -0.003 0.000 0.440 97 E N -0.318 119.878 120.200 -0.007 0.000 2.077 97 E HA -0.287 nan 4.350 nan 0.000 0.193 97 E C 2.205 178.777 176.600 -0.047 0.000 0.989 97 E CA 2.707 59.097 56.400 -0.015 0.000 0.800 97 E CB -0.460 29.242 29.700 0.004 0.000 0.746 97 E HN -0.390 7.882 8.360 -0.006 0.085 0.452 98 M N -0.362 119.194 119.600 -0.073 0.000 2.236 98 M HA -0.231 nan 4.480 nan 0.000 0.266 98 M C 1.917 178.200 176.300 -0.029 0.000 1.070 98 M CA 3.402 58.625 55.300 -0.129 0.000 1.137 98 M CB 0.152 32.663 32.600 -0.148 0.000 1.378 98 M HN -0.424 7.823 8.290 -0.072 0.000 0.426 99 L N -0.954 120.322 121.223 0.088 0.000 2.043 99 L HA -0.389 nan 4.340 nan 0.000 0.212 99 L C 1.944 178.886 176.870 0.120 0.000 1.075 99 L CA 3.456 58.399 54.840 0.172 0.000 0.752 99 L CB -0.469 41.642 42.059 0.086 0.000 0.891 99 L HN 0.100 8.357 8.230 0.045 0.000 0.432 100 G N -4.108 104.719 108.800 0.044 0.000 2.448 100 G HA2 -0.255 nan 3.960 nan 0.000 0.218 100 G HA3 -0.255 nan 3.960 nan 0.000 0.218 100 G C 0.962 175.865 174.900 0.006 0.000 1.135 100 G CA 1.998 47.114 45.100 0.027 0.000 0.784 100 G HN -0.125 8.181 8.290 0.024 -0.001 0.543 101 L N 1.477 122.665 121.223 -0.058 0.000 2.131 101 L HA -0.240 nan 4.340 nan 0.000 0.206 101 L C 1.790 178.600 176.870 -0.099 0.000 1.087 101 L CA 2.306 57.074 54.840 -0.120 0.000 0.767 101 L CB -0.019 41.895 42.059 -0.241 0.000 0.917 101 L HN -0.532 7.506 8.230 -0.079 0.144 0.441 102 F N -0.718 119.224 119.950 -0.013 0.000 2.134 102 F HA -0.495 nan 4.527 nan 0.000 0.299 102 F C 2.330 178.134 175.800 0.007 0.000 1.097 102 F CA 4.599 62.596 58.000 -0.005 0.000 1.264 102 F CB -0.826 38.160 39.000 -0.023 0.000 1.001 102 F HN 0.029 8.263 8.300 -0.110 0.000 0.479 103 Q N -1.869 118.035 119.800 0.174 0.000 2.123 103 Q HA -0.352 nan 4.340 nan 0.000 0.199 103 Q C 2.561 178.608 176.000 0.078 0.000 0.966 103 Q CA 3.368 59.235 55.803 0.107 0.000 0.845 103 Q CB -0.256 28.528 28.738 0.076 0.000 0.907 103 Q HN -0.033 8.268 8.270 0.169 0.070 0.439 104 Q N 0.218 120.053 119.800 0.059 0.000 2.096 104 Q HA -0.411 nan 4.340 nan 0.000 0.204 104 Q C 2.277 178.325 176.000 0.080 0.000 0.982 104 Q CA 3.115 58.950 55.803 0.053 0.000 0.850 104 Q CB -0.201 28.553 28.738 0.028 0.000 0.901 104 Q HN 0.037 8.228 8.270 0.048 0.107 0.422 105 A N -0.975 121.903 122.820 0.096 0.000 1.883 105 A HA -0.377 nan 4.320 nan 0.000 0.217 105 A C 2.004 179.654 177.584 0.110 0.000 1.186 105 A CA 3.154 55.267 52.037 0.127 0.000 0.624 105 A CB -0.810 18.275 19.000 0.142 0.000 0.822 105 A HN 0.193 8.316 8.150 0.084 0.078 0.444 106 N N -4.233 114.528 118.700 0.102 0.000 2.244 106 N HA -0.229 nan 4.740 nan 0.000 0.183 106 N C 1.751 177.297 175.510 0.060 0.000 1.016 106 N CA 2.755 55.851 53.050 0.076 0.000 0.866 106 N CB 0.333 38.866 38.487 0.076 0.000 0.980 106 N HN -0.279 8.173 8.380 0.119 0.000 0.430 107 T N 1.187 115.779 114.554 0.063 0.000 2.781 107 T HA -0.057 nan 4.350 nan 0.000 0.252 107 T C 1.265 176.001 174.700 0.060 0.000 1.039 107 T CA 2.867 64.998 62.100 0.052 0.000 1.147 107 T CB -0.005 68.892 68.868 0.047 0.000 0.865 107 T HN -0.614 7.647 8.240 0.071 0.022 0.423 108 K N -0.190 120.259 120.400 0.081 0.000 2.059 108 K HA -0.204 nan 4.320 nan 0.000 0.212 108 K C 0.404 177.065 176.600 0.102 0.000 1.050 108 K CA 2.790 59.142 56.287 0.108 0.000 0.927 108 K CB 0.730 33.333 32.500 0.171 0.000 0.714 108 K HN -0.248 8.052 8.250 0.083 0.000 0.447 109 c N -1.470 117.183 118.600 0.088 0.000 3.002 109 c HA 0.521 nan 4.570 nan 0.000 0.248 109 c C -1.426 172.672 174.090 0.013 0.000 1.153 109 c CA -2.392 53.956 56.329 0.030 0.000 1.502 109 c CB -1.538 40.962 42.510 -0.018 0.000 1.805 109 c HN -0.090 8.199 8.230 0.098 0.000 0.450 110 P HA -0.141 nan 4.420 nan 0.000 0.225 110 P C -0.366 176.928 177.300 -0.009 0.000 1.148 110 P CA 2.013 65.118 63.100 0.008 0.000 0.779 110 P CB 0.228 31.934 31.700 0.010 0.000 0.780 111 D N -1.642 118.740 120.400 -0.031 0.000 2.369 111 D HA 0.045 nan 4.640 nan 0.000 0.211 111 D C -1.121 175.141 176.300 -0.062 0.000 1.077 111 D CA -0.582 53.392 54.000 -0.042 0.000 0.842 111 D CB 0.022 40.795 40.800 -0.046 0.000 0.947 111 D HN 0.169 8.476 8.370 -0.038 0.039 0.509 112 A N -0.308 122.470 122.820 -0.070 0.000 2.388 112 A HA 0.219 nan 4.320 nan 0.000 0.257 112 A C 0.094 177.642 177.584 -0.060 0.000 1.095 112 A CA -0.136 51.841 52.037 -0.100 0.000 0.791 112 A CB 0.733 19.660 19.000 -0.121 0.000 1.029 112 A HN -0.813 7.226 8.150 -0.052 0.080 0.489 113 T N 4.733 119.239 114.554 -0.081 0.000 2.856 113 T HA 0.242 nan 4.350 nan 0.000 0.292 113 T C -0.744 173.953 174.700 -0.005 0.000 0.980 113 T CA 0.761 62.836 62.100 -0.043 0.000 1.091 113 T CB 0.519 69.345 68.868 -0.071 0.000 0.936 113 T HN 0.393 8.557 8.240 -0.127 0.000 0.503 114 L N 4.328 125.588 121.223 0.063 0.000 2.334 114 L HA 1.025 nan 4.340 nan 0.000 0.272 114 L C -1.430 175.548 176.870 0.180 0.000 1.020 114 L CA -1.138 53.786 54.840 0.140 0.000 0.812 114 L CB 1.795 43.978 42.059 0.206 0.000 1.264 114 L HN 0.159 8.426 8.230 0.062 0.000 0.439 115 I N -5.740 114.993 120.570 0.271 0.000 2.865 115 I HA 0.928 nan 4.170 nan 0.000 0.302 115 I C -2.254 174.148 176.117 0.475 0.000 1.140 115 I CA -1.843 59.676 61.300 0.364 0.000 1.021 115 I CB 3.763 41.979 38.000 0.359 0.000 1.233 115 I HN 0.524 8.908 8.210 0.290 0.000 0.427 116 A N 0.245 123.329 122.820 0.439 0.000 2.566 116 A HA 0.955 nan 4.320 nan 0.000 0.292 116 A C -2.165 175.607 177.584 0.314 0.000 1.112 116 A CA -1.590 50.591 52.037 0.240 0.000 0.707 116 A CB 3.603 22.755 19.000 0.253 0.000 1.302 116 A HN 0.073 8.481 8.150 0.430 0.000 0.409 117 G N -3.244 105.633 108.800 0.128 0.000 2.646 117 G HA2 0.733 nan 3.960 nan 0.000 0.291 117 G HA3 0.733 nan 3.960 nan 0.000 0.291 117 G C -2.701 172.199 174.900 -0.001 0.000 1.445 117 G CA -0.218 45.070 45.100 0.313 0.000 0.814 117 G HN -0.350 7.869 8.290 -0.118 0.000 0.495 118 G N -2.495 106.337 108.800 0.054 0.000 2.632 118 G HA2 0.640 nan 3.960 nan 0.000 0.292 118 G HA3 0.640 nan 3.960 nan 0.000 0.292 118 G C -3.610 171.431 174.900 0.234 0.000 1.465 118 G CA 0.229 45.230 45.100 -0.165 0.000 0.824 118 G HN -0.055 8.355 8.290 0.200 0.000 0.509 119 Y N 2.661 122.979 120.300 0.031 0.000 2.376 119 Y HA 0.658 nan 4.550 nan 0.000 0.340 119 Y C -1.188 174.798 175.900 0.143 0.000 0.965 119 Y CA -3.055 55.148 58.100 0.172 0.000 1.078 119 Y CB 2.840 41.402 38.460 0.170 0.000 1.193 119 Y HN 0.002 8.294 8.280 0.021 0.000 0.452 120 S N 6.337 121.919 115.700 -0.197 0.000 4.139 120 S HA -0.488 nan 4.470 nan 0.000 0.603 120 S C 0.452 175.045 174.600 -0.012 0.000 1.897 120 S CA 2.968 61.073 58.200 -0.159 0.000 4.241 120 S CB -0.458 62.391 63.200 -0.586 0.000 0.221 120 S HN 0.429 8.783 8.310 0.073 0.000 0.488 121 L N 4.552 125.771 121.223 -0.006 0.000 2.042 121 L HA -0.172 nan 4.340 nan 0.000 0.210 121 L C 1.556 178.452 176.870 0.043 0.000 1.076 121 L CA 2.707 57.585 54.840 0.063 0.000 0.749 121 L CB -0.179 41.963 42.059 0.138 0.000 0.893 121 L HN 0.330 8.534 8.230 -0.043 0.000 0.432 122 G N -3.731 105.094 108.800 0.042 0.000 2.470 122 G HA2 -0.346 nan 3.960 nan 0.000 0.220 122 G HA3 -0.346 nan 3.960 nan 0.000 0.220 122 G C 0.352 175.193 174.900 -0.098 0.000 1.121 122 G CA 1.861 46.897 45.100 -0.107 0.000 0.766 122 G HN -0.127 8.223 8.290 0.100 0.000 0.553 123 A N 1.956 124.781 122.820 0.008 0.000 1.898 123 A HA -0.094 nan 4.320 nan 0.000 0.214 123 A C 1.512 179.144 177.584 0.080 0.000 1.183 123 A CA 2.705 54.754 52.037 0.020 0.000 0.622 123 A CB -0.669 18.412 19.000 0.135 0.000 0.824 123 A HN -0.247 7.695 8.150 0.045 0.235 0.444 124 A N -0.858 122.052 122.820 0.150 0.000 1.930 124 A HA -0.192 nan 4.320 nan 0.000 0.217 124 A C 1.663 179.260 177.584 0.023 0.000 1.175 124 A CA 2.866 54.990 52.037 0.146 0.000 0.627 124 A CB -0.629 18.421 19.000 0.082 0.000 0.815 124 A HN -0.428 7.800 8.150 0.129 0.000 0.443 125 L N -1.252 119.927 121.223 -0.073 0.000 2.056 125 L HA -0.279 nan 4.340 nan 0.000 0.207 125 L C 1.714 178.509 176.870 -0.125 0.000 1.078 125 L CA 2.675 57.418 54.840 -0.160 0.000 0.749 125 L CB -0.660 41.169 42.059 -0.384 0.000 0.901 125 L HN 0.319 8.319 8.230 -0.078 0.182 0.433 126 A N -1.054 121.691 122.820 -0.125 0.000 1.898 126 A HA -0.347 nan 4.320 nan 0.000 0.216 126 A C 1.765 179.292 177.584 -0.096 0.000 1.181 126 A CA 3.196 55.177 52.037 -0.093 0.000 0.620 126 A CB -0.996 17.931 19.000 -0.122 0.000 0.819 126 A HN 0.172 8.125 8.150 -0.137 0.115 0.442 127 A N -2.240 120.526 122.820 -0.090 0.000 1.902 127 A HA -0.288 nan 4.320 nan 0.000 0.217 127 A C 1.860 179.424 177.584 -0.033 0.000 1.181 127 A CA 2.873 54.871 52.037 -0.063 0.000 0.623 127 A CB -0.621 18.429 19.000 0.083 0.000 0.818 127 A HN 0.132 8.238 8.150 -0.073 0.000 0.443 128 A N -2.084 120.728 122.820 -0.014 0.000 1.898 128 A HA -0.296 nan 4.320 nan 0.000 0.216 128 A C 2.196 179.760 177.584 -0.032 0.000 1.181 128 A CA 2.984 55.011 52.037 -0.017 0.000 0.620 128 A CB -0.708 18.283 19.000 -0.015 0.000 0.819 128 A HN 0.142 8.290 8.150 -0.005 0.000 0.442 129 S N -0.144 115.538 115.700 -0.029 0.000 2.356 129 S HA -0.374 nan 4.470 nan 0.000 0.223 129 S C 2.111 176.653 174.600 -0.096 0.000 1.032 129 S CA 4.506 62.706 58.200 -0.000 0.000 1.005 129 S CB -0.127 63.157 63.200 0.140 0.000 0.867 129 S HN -0.127 8.164 8.310 -0.032 0.000 0.449 130 I N 1.161 121.623 120.570 -0.181 0.000 2.315 130 I HA -0.496 nan 4.170 nan 0.000 0.248 130 I C 1.224 177.224 176.117 -0.195 0.000 1.117 130 I CA 4.020 65.123 61.300 -0.329 0.000 1.404 130 I CB -0.156 37.567 38.000 -0.461 0.000 1.071 130 I HN -0.465 7.664 8.210 -0.136 0.000 0.419 131 E N 0.404 120.536 120.200 -0.113 0.000 2.118 131 E HA -0.427 nan 4.350 nan 0.000 0.195 131 E C 1.128 177.699 176.600 -0.049 0.000 0.992 131 E CA 3.290 59.657 56.400 -0.054 0.000 0.804 131 E CB -0.109 29.577 29.700 -0.023 0.000 0.741 131 E HN -0.256 8.040 8.360 -0.107 0.000 0.458 132 D N -3.223 117.145 120.400 -0.052 0.000 2.348 132 D HA -0.018 nan 4.640 nan 0.000 0.211 132 D C 1.090 177.362 176.300 -0.047 0.000 0.998 132 D CA 0.510 54.488 54.000 -0.037 0.000 0.873 132 D CB 0.414 41.200 40.800 -0.022 0.000 0.925 132 D HN -0.617 7.634 8.370 -0.057 0.085 0.524 133 L N 1.122 122.292 121.223 -0.089 0.000 2.499 133 L HA -0.173 nan 4.340 nan 0.000 0.281 133 L C -0.603 176.224 176.870 -0.072 0.000 1.234 133 L CA 0.025 54.802 54.840 -0.105 0.000 0.839 133 L CB 0.923 42.838 42.059 -0.240 0.000 1.104 133 L HN -0.638 7.363 8.230 -0.119 0.157 0.500 134 D N 2.122 122.493 120.400 -0.049 0.000 2.450 134 D HA -0.050 nan 4.640 nan 0.000 0.247 134 D C 0.887 177.162 176.300 -0.041 0.000 1.162 134 D CA 0.728 54.709 54.000 -0.032 0.000 0.879 134 D CB 1.121 41.912 40.800 -0.014 0.000 1.163 134 D HN -0.012 8.335 8.370 -0.038 0.000 0.472 135 S N 7.803 123.486 115.700 -0.028 0.000 2.389 135 S HA -0.424 nan 4.470 nan 0.000 0.231 135 S C 1.246 175.837 174.600 -0.016 0.000 1.052 135 S CA 3.401 61.590 58.200 -0.019 0.000 1.053 135 S CB 0.053 63.247 63.200 -0.010 0.000 0.886 135 S HN 0.572 8.868 8.310 -0.023 0.000 0.456 136 A N -0.997 121.816 122.820 -0.012 0.000 2.119 136 A HA -0.064 nan 4.320 nan 0.000 0.217 136 A C 1.033 178.613 177.584 -0.008 0.000 1.153 136 A CA 2.150 54.183 52.037 -0.007 0.000 0.692 136 A CB -0.441 18.558 19.000 -0.002 0.000 0.799 136 A HN -0.506 7.881 8.150 -0.011 -0.243 0.458 137 I N -3.602 116.955 120.570 -0.021 0.000 2.731 137 I HA -0.151 nan 4.170 nan 0.000 0.260 137 I C 2.115 178.190 176.117 -0.071 0.000 1.138 137 I CA 1.979 63.264 61.300 -0.026 0.000 1.461 137 I CB 0.323 38.309 38.000 -0.022 0.000 1.128 137 I HN -0.337 7.710 8.210 -0.029 0.146 0.438 138 R N 1.407 121.846 120.500 -0.103 0.000 2.083 138 R HA -0.398 nan 4.340 nan 0.000 0.237 138 R C 2.138 178.452 176.300 0.024 0.000 1.137 138 R CA 3.981 60.018 56.100 -0.105 0.000 0.951 138 R CB -0.169 30.092 30.300 -0.065 0.000 0.851 138 R HN 0.246 8.461 8.270 -0.091 0.000 0.434 139 D N -2.000 118.415 120.400 0.024 0.000 2.350 139 D HA -0.090 nan 4.640 nan 0.000 0.216 139 D C 1.699 178.018 176.300 0.033 0.000 0.968 139 D CA 2.560 56.580 54.000 0.033 0.000 0.894 139 D CB -0.800 40.004 40.800 0.008 0.000 0.909 139 D HN -0.238 8.134 8.370 0.002 0.000 0.520 140 K N -0.898 119.520 120.400 0.030 0.000 2.418 140 K HA -0.032 nan 4.320 nan 0.000 0.195 140 K C -0.268 176.372 176.600 0.066 0.000 1.035 140 K CA 0.584 56.893 56.287 0.036 0.000 1.003 140 K CB 0.626 33.145 32.500 0.032 0.000 0.793 140 K HN -0.505 7.564 8.250 0.016 0.191 0.494 141 I N 0.778 121.408 120.570 0.099 0.000 2.294 141 I HA -0.041 nan 4.170 nan 0.000 0.295 141 I C -0.046 176.190 176.117 0.199 0.000 1.098 141 I CA -0.260 61.135 61.300 0.158 0.000 1.277 141 I CB -0.857 37.221 38.000 0.129 0.000 1.434 141 I HN -0.109 7.988 8.210 0.095 0.170 0.498 142 A N 8.477 131.374 122.820 0.129 0.000 2.168 142 A HA -0.024 nan 4.320 nan 0.000 0.215 142 A C -0.824 176.812 177.584 0.087 0.000 1.152 142 A CA 1.167 53.247 52.037 0.072 0.000 0.716 142 A CB 0.203 19.212 19.000 0.015 0.000 0.794 142 A HN 0.569 8.786 8.150 0.111 0.000 0.465 143 G N -5.519 103.406 108.800 0.208 0.000 2.691 143 G HA2 0.036 nan 3.960 nan 0.000 0.298 143 G HA3 0.036 nan 3.960 nan 0.000 0.298 143 G C -2.595 172.551 174.900 0.411 0.000 1.471 143 G CA 0.033 45.303 45.100 0.282 0.000 0.912 143 G HN -0.822 7.580 8.290 0.247 0.036 0.553 144 T N 3.568 118.415 114.554 0.489 0.000 2.886 144 T HA 0.812 nan 4.350 nan 0.000 0.292 144 T C -1.455 173.378 174.700 0.221 0.000 1.012 144 T CA -0.800 61.485 62.100 0.309 0.000 0.982 144 T CB 2.838 71.766 68.868 0.100 0.000 1.018 144 T HN 0.583 9.181 8.240 0.597 0.000 0.451 145 V N -0.089 119.917 119.914 0.153 0.000 2.540 145 V HA 1.090 nan 4.120 nan 0.000 0.302 145 V C -2.129 173.837 176.094 -0.214 0.000 1.035 145 V CA -2.408 59.850 62.300 -0.070 0.000 0.873 145 V CB 1.600 33.434 31.823 0.018 0.000 0.992 145 V HN 0.308 8.647 8.190 0.248 0.000 0.428 146 L N 2.952 123.957 121.223 -0.363 0.000 2.362 146 L HA 0.833 nan 4.340 nan 0.000 0.275 146 L C -1.278 175.418 176.870 -0.290 0.000 0.998 146 L CA -1.287 53.373 54.840 -0.301 0.000 0.820 146 L CB 2.949 44.750 42.059 -0.429 0.000 1.270 146 L HN 0.669 8.667 8.230 -0.386 0.000 0.415 147 F N 0.518 120.512 119.950 0.073 0.000 2.444 147 F HA 0.500 nan 4.527 nan 0.000 0.342 147 F C 0.376 176.090 175.800 -0.143 0.000 1.121 147 F CA -1.565 56.330 58.000 -0.175 0.000 0.997 147 F CB 1.284 40.097 39.000 -0.313 0.000 1.130 147 F HN 0.543 8.993 8.300 0.250 0.000 0.454 148 G N 3.795 112.550 108.800 -0.075 0.000 2.371 148 G HA2 -0.536 nan 3.960 nan 0.000 0.299 148 G HA3 -0.536 nan 3.960 nan 0.000 0.299 148 G C -1.118 173.986 174.900 0.340 0.000 1.014 148 G CA 0.676 45.963 45.100 0.313 0.000 1.097 148 G HN 0.746 8.898 8.290 -0.229 0.000 0.512 149 Y N 1.342 121.715 120.300 0.121 0.000 2.637 149 Y HA -0.113 nan 4.550 nan 0.000 0.350 149 Y C 0.185 176.120 175.900 0.059 0.000 1.069 149 Y CA -2.494 55.646 58.100 0.067 0.000 1.397 149 Y CB -0.122 38.355 38.460 0.027 0.000 1.163 149 Y HN -0.656 7.835 8.280 0.352 0.000 0.527 150 T N 4.371 118.949 114.554 0.041 0.000 2.929 150 T HA -0.267 nan 4.350 nan 0.000 0.271 150 T C 0.194 174.754 174.700 -0.234 0.000 1.085 150 T CA 2.109 64.162 62.100 -0.078 0.000 1.125 150 T CB -0.498 68.350 68.868 -0.032 0.000 0.874 150 T HN 0.040 8.374 8.240 0.156 0.000 0.494 151 K N -1.772 118.317 120.400 -0.519 0.000 2.570 151 K HA 0.228 nan 4.320 nan 0.000 0.210 151 K C -0.069 176.016 176.600 -0.859 0.000 1.048 151 K CA -1.518 54.415 56.287 -0.589 0.000 1.167 151 K CB -1.304 30.955 32.500 -0.402 0.000 0.892 151 K HN -0.343 7.520 8.250 -0.595 0.029 0.480 152 N N 2.126 120.364 118.700 -0.771 0.000 2.039 152 N HA -0.300 nan 4.740 nan 0.000 0.193 152 N C 1.480 176.873 175.510 -0.195 0.000 1.044 152 N CA 3.928 56.715 53.050 -0.438 0.000 0.847 152 N CB 0.217 38.631 38.487 -0.122 0.000 1.030 152 N HN -0.166 7.800 8.380 -0.566 0.074 0.422 153 L N -1.002 120.139 121.223 -0.137 0.000 2.046 153 L HA -0.305 nan 4.340 nan 0.000 0.208 153 L C 2.249 179.070 176.870 -0.082 0.000 1.077 153 L CA 3.450 58.244 54.840 -0.077 0.000 0.747 153 L CB -0.275 41.751 42.059 -0.056 0.000 0.896 153 L HN -0.581 7.565 8.230 -0.140 0.000 0.432 154 Q N -2.084 117.647 119.800 -0.114 0.000 2.124 154 Q HA -0.323 nan 4.340 nan 0.000 0.202 154 Q C 0.952 176.914 176.000 -0.064 0.000 0.977 154 Q CA 2.945 58.697 55.803 -0.084 0.000 0.850 154 Q CB -0.283 28.398 28.738 -0.095 0.000 0.901 154 Q HN 0.348 8.524 8.270 -0.156 0.000 0.429 155 N N -3.659 114.989 118.700 -0.087 0.000 2.235 155 N HA 0.152 nan 4.740 nan 0.000 0.209 155 N C -1.071 174.452 175.510 0.021 0.000 1.122 155 N CA -0.797 52.243 53.050 -0.016 0.000 0.845 155 N CB 0.678 39.186 38.487 0.034 0.000 1.004 155 N HN -0.205 8.060 8.380 -0.165 0.015 0.499 156 R N -3.101 117.396 120.500 -0.004 0.000 3.502 156 R HA -0.410 nan 4.340 nan 0.000 0.266 156 R C 0.370 176.698 176.300 0.046 0.000 1.077 156 R CA 0.557 56.665 56.100 0.014 0.000 0.718 156 R CB -3.012 27.296 30.300 0.014 0.000 1.120 156 R HN -0.024 8.038 8.270 -0.034 0.187 0.457 157 G N -4.822 104.029 108.800 0.085 0.000 2.162 157 G HA2 -0.413 nan 3.960 nan 0.000 0.260 157 G HA3 -0.413 nan 3.960 nan 0.000 0.260 157 G C -0.587 174.413 174.900 0.167 0.000 0.976 157 G CA 0.282 45.466 45.100 0.141 0.000 0.655 157 G HN 0.383 8.691 8.290 0.050 0.011 0.533 158 R N -1.372 119.240 120.500 0.186 0.000 2.873 158 R HA 0.313 nan 4.340 nan 0.000 0.264 158 R C -1.399 175.018 176.300 0.196 0.000 1.026 158 R CA -2.613 53.574 56.100 0.145 0.000 1.002 158 R CB 2.413 32.771 30.300 0.097 0.000 1.174 158 R HN -0.376 7.860 8.270 0.186 0.145 0.488 159 I N 2.589 123.241 120.570 0.137 0.000 2.336 159 I HA 0.278 nan 4.170 nan 0.000 0.292 159 I C -1.692 174.497 176.117 0.120 0.000 0.991 159 I CA -3.394 57.967 61.300 0.102 0.000 1.227 159 I CB 0.975 38.980 38.000 0.008 0.000 1.366 159 I HN 0.282 8.581 8.210 0.148 0.000 0.466 160 P HA -0.085 nan 4.420 nan 0.000 0.265 160 P C -1.679 175.664 177.300 0.071 0.000 1.193 160 P CA 0.624 63.764 63.100 0.067 0.000 0.765 160 P CB 0.214 31.941 31.700 0.044 0.000 0.823 161 N N -2.996 115.747 118.700 0.071 0.000 2.782 161 N HA -0.449 nan 4.740 nan 0.000 0.251 161 N C -1.975 173.620 175.510 0.142 0.000 1.101 161 N CA 1.245 54.338 53.050 0.072 0.000 0.764 161 N CB -1.531 36.984 38.487 0.045 0.000 1.122 161 N HN 0.237 8.651 8.380 0.058 0.000 0.561 162 Y N 0.139 120.425 120.300 -0.023 0.000 2.421 162 Y HA 0.284 nan 4.550 nan 0.000 0.339 162 Y C -2.559 173.334 175.900 -0.012 0.000 0.996 162 Y CA -2.752 55.332 58.100 -0.026 0.000 1.046 162 Y CB 2.801 41.237 38.460 -0.039 0.000 1.226 162 Y HN -0.771 7.592 8.280 0.172 0.020 0.445 163 P HA -0.119 nan 4.420 nan 0.000 0.262 163 P C -0.221 176.947 177.300 -0.220 0.000 1.182 163 P CA 0.287 63.212 63.100 -0.291 0.000 0.761 163 P CB 0.512 32.022 31.700 -0.317 0.000 0.795 164 A N 5.476 128.241 122.820 -0.091 0.000 1.978 164 A HA -0.259 nan 4.320 nan 0.000 0.220 164 A C 1.839 179.406 177.584 -0.028 0.000 1.170 164 A CA 2.791 54.803 52.037 -0.040 0.000 0.636 164 A CB -0.672 18.315 19.000 -0.021 0.000 0.810 164 A HN 0.448 8.556 8.150 -0.070 0.000 0.448 165 D N -5.063 115.313 120.400 -0.040 0.000 2.350 165 D HA -0.219 nan 4.640 nan 0.000 0.216 165 D C 1.205 177.555 176.300 0.083 0.000 0.968 165 D CA 2.235 56.244 54.000 0.016 0.000 0.894 165 D CB -0.852 39.941 40.800 -0.012 0.000 0.909 165 D HN 0.404 8.735 8.370 -0.065 0.000 0.520 166 R N -2.632 117.869 120.500 0.001 0.000 2.362 166 R HA 0.234 nan 4.340 nan 0.000 0.227 166 R C -0.935 175.584 176.300 0.365 0.000 0.905 166 R CA -0.237 55.918 56.100 0.092 0.000 1.067 166 R CB 0.972 31.131 30.300 -0.235 0.000 1.078 166 R HN -0.641 7.394 8.270 -0.122 0.161 0.516 167 T N 1.045 115.741 114.554 0.237 0.000 2.824 167 T HA 0.510 nan 4.350 nan 0.000 0.280 167 T C -1.526 173.038 174.700 -0.228 0.000 0.995 167 T CA -0.478 61.698 62.100 0.126 0.000 1.009 167 T CB 1.269 70.187 68.868 0.083 0.000 0.955 167 T HN -0.736 7.524 8.240 0.133 0.060 0.452 168 K N 5.656 125.743 120.400 -0.522 0.000 2.482 168 K HA 0.370 nan 4.320 nan 0.000 0.251 168 K C -2.287 173.911 176.600 -0.669 0.000 0.936 168 K CA -1.009 54.777 56.287 -0.835 0.000 0.791 168 K CB 3.733 35.293 32.500 -1.566 0.000 1.213 168 K HN 0.571 8.607 8.250 -0.357 0.000 0.428 169 V N 4.923 124.468 119.914 -0.615 0.000 2.495 169 V HA 0.663 nan 4.120 nan 0.000 0.298 169 V C -0.786 175.010 176.094 -0.497 0.000 1.031 169 V CA -1.028 61.033 62.300 -0.400 0.000 0.871 169 V CB 1.627 33.370 31.823 -0.133 0.000 0.988 169 V HN 0.157 7.956 8.190 -0.652 0.000 0.432 170 F N 6.786 126.666 119.950 -0.118 0.000 2.347 170 F HA 0.322 nan 4.527 nan 0.000 0.366 170 F C -1.617 174.311 175.800 0.214 0.000 1.107 170 F CA -1.584 56.457 58.000 0.069 0.000 1.058 170 F CB 1.766 40.836 39.000 0.115 0.000 1.236 170 F HN 0.936 9.217 8.300 -0.032 0.000 0.456 171 c N 5.788 124.631 118.600 0.404 0.000 2.344 171 c HA 0.378 nan 4.570 nan 0.000 0.326 171 c C -1.101 173.217 174.090 0.381 0.000 1.201 171 c CA -1.268 55.312 56.329 0.418 0.000 1.410 171 c CB 1.211 43.867 42.510 0.243 0.000 2.070 171 c HN 0.536 8.934 8.230 0.281 0.000 0.445 172 N N 6.722 125.668 118.700 0.409 0.000 2.525 172 N HA 0.090 nan 4.740 nan 0.000 0.271 172 N C 0.200 175.790 175.510 0.134 0.000 1.194 172 N CA -0.095 53.057 53.050 0.170 0.000 0.964 172 N CB 1.521 39.981 38.487 -0.044 0.000 1.126 172 N HN 0.543 9.295 8.380 0.620 0.000 0.452 173 T N 1.316 115.922 114.554 0.087 0.000 2.908 173 T HA -0.118 nan 4.350 nan 0.000 0.301 173 T C 0.949 175.684 174.700 0.060 0.000 1.019 173 T CA 2.463 64.604 62.100 0.068 0.000 1.152 173 T CB -0.061 68.836 68.868 0.048 0.000 0.966 173 T HN 0.413 8.700 8.240 0.078 0.000 0.540 174 G N 6.945 115.784 108.800 0.064 0.000 2.176 174 G HA2 -0.369 nan 3.960 nan 0.000 0.253 174 G HA3 -0.369 nan 3.960 nan 0.000 0.253 174 G C -1.047 173.902 174.900 0.082 0.000 0.979 174 G CA -0.234 44.900 45.100 0.058 0.000 0.641 174 G HN 0.377 8.706 8.290 0.066 0.000 0.530 175 D N 1.527 122.002 120.400 0.124 0.000 2.422 175 D HA 0.177 nan 4.640 nan 0.000 0.227 175 D C 0.927 177.303 176.300 0.126 0.000 1.190 175 D CA -1.768 52.342 54.000 0.184 0.000 0.905 175 D CB -0.506 40.489 40.800 0.324 0.000 1.034 175 D HN -0.382 8.009 8.370 0.128 0.055 0.507 176 L N 5.015 126.279 121.223 0.068 0.000 2.129 176 L HA -0.425 nan 4.340 nan 0.000 0.212 176 L C 1.498 178.369 176.870 0.003 0.000 1.087 176 L CA 2.588 57.443 54.840 0.025 0.000 0.757 176 L CB -0.446 41.614 42.059 0.002 0.000 0.896 176 L HN -0.195 8.076 8.230 0.068 0.000 0.434 177 V N -5.357 114.546 119.914 -0.017 0.000 2.720 177 V HA -0.252 nan 4.120 nan 0.000 0.256 177 V C 1.789 177.885 176.094 0.003 0.000 1.082 177 V CA 2.588 64.863 62.300 -0.042 0.000 1.101 177 V CB -1.284 30.468 31.823 -0.119 0.000 0.693 177 V HN -0.483 7.827 8.190 -0.021 -0.133 0.479 178 c N -0.847 117.791 118.600 0.064 0.000 2.495 178 c HA -0.045 nan 4.570 nan 0.000 0.275 178 c C 0.685 174.784 174.090 0.015 0.000 1.392 178 c CA 2.792 59.158 56.329 0.062 0.000 1.766 178 c CB -1.183 41.414 42.510 0.145 0.000 1.933 178 c HN -0.196 7.946 8.230 0.100 0.148 0.519 179 T N -0.505 114.057 114.554 0.012 0.000 3.293 179 T HA 0.149 nan 4.350 nan 0.000 0.276 179 T C 0.164 174.854 174.700 -0.016 0.000 1.003 179 T CA 0.089 62.190 62.100 0.002 0.000 0.916 179 T CB -1.339 67.543 68.868 0.022 0.000 1.134 179 T HN -0.343 7.730 8.240 0.018 0.178 0.530 180 G N 0.674 109.453 108.800 -0.035 0.000 2.157 180 G HA2 -0.358 nan 3.960 nan 0.000 0.248 180 G HA3 -0.358 nan 3.960 nan 0.000 0.248 180 G C -0.884 173.992 174.900 -0.040 0.000 0.979 180 G CA 0.031 45.105 45.100 -0.044 0.000 0.650 180 G HN -0.136 8.052 8.290 -0.045 0.075 0.529 181 S N -0.396 115.282 115.700 -0.037 0.000 2.766 181 S HA 0.308 nan 4.470 nan 0.000 0.307 181 S C -0.481 174.087 174.600 -0.055 0.000 1.121 181 S CA -1.739 56.438 58.200 -0.038 0.000 0.980 181 S CB 1.495 64.679 63.200 -0.028 0.000 1.159 181 S HN -0.534 7.719 8.310 -0.034 0.037 0.546 182 L N 0.026 121.216 121.223 -0.054 0.000 3.168 182 L HA 0.270 nan 4.340 nan 0.000 0.277 182 L C -0.594 176.231 176.870 -0.074 0.000 1.245 182 L CA -0.719 54.078 54.840 -0.072 0.000 1.035 182 L CB 0.255 42.281 42.059 -0.056 0.000 1.399 182 L HN 0.140 8.345 8.230 -0.043 0.000 0.580 183 I N 1.529 122.062 120.570 -0.062 0.000 2.441 183 I HA -0.057 nan 4.170 nan 0.000 0.287 183 I C -0.494 175.580 176.117 -0.072 0.000 1.049 183 I CA -1.055 60.216 61.300 -0.048 0.000 1.381 183 I CB -0.022 37.964 38.000 -0.024 0.000 1.409 183 I HN -0.476 7.703 8.210 -0.053 0.000 0.523 184 V N 7.474 127.353 119.914 -0.059 0.000 2.368 184 V HA 0.058 nan 4.120 nan 0.000 0.266 184 V C -0.959 175.150 176.094 0.026 0.000 1.045 184 V CA -0.057 62.214 62.300 -0.048 0.000 0.899 184 V CB -0.354 31.464 31.823 -0.008 0.000 1.006 184 V HN 0.320 8.487 8.190 -0.037 0.000 0.470 185 A N 7.872 130.727 122.820 0.057 0.000 2.282 185 A HA 0.396 nan 4.320 nan 0.000 0.324 185 A C -0.008 177.640 177.584 0.106 0.000 1.119 185 A CA -1.134 50.944 52.037 0.067 0.000 0.880 185 A CB 1.787 20.821 19.000 0.056 0.000 1.294 185 A HN 0.069 8.261 8.150 0.071 0.000 0.493 186 A N -0.800 122.065 122.820 0.075 0.000 1.873 186 A HA -0.161 nan 4.320 nan 0.000 0.218 186 A C -0.665 176.957 177.584 0.064 0.000 1.193 186 A CA 4.184 56.260 52.037 0.065 0.000 0.629 186 A CB -2.561 16.458 19.000 0.032 0.000 0.826 186 A HN 0.686 8.869 8.150 0.055 0.000 0.447 187 P HA -0.254 nan 4.420 nan 0.000 0.219 187 P C 1.447 178.755 177.300 0.014 0.000 1.144 187 P CA 2.704 65.800 63.100 -0.007 0.000 0.806 187 P CB -0.420 31.292 31.700 0.019 0.000 0.771 188 H N -1.146 117.982 119.070 0.097 0.000 2.491 188 H HA -0.155 nan 4.556 nan 0.000 0.290 188 H C 1.029 176.577 175.328 0.366 0.000 1.050 188 H CA 2.575 58.795 56.048 0.287 0.000 1.309 188 H CB 0.118 30.021 29.762 0.234 0.000 1.392 188 H HN -0.578 7.803 8.280 0.267 0.059 0.554 189 L N -3.152 118.163 121.223 0.154 0.000 2.653 189 L HA 0.054 nan 4.340 nan 0.000 0.231 189 L C -0.600 176.250 176.870 -0.034 0.000 1.153 189 L CA -0.702 54.195 54.840 0.095 0.000 0.933 189 L CB -0.567 41.551 42.059 0.099 0.000 1.175 189 L HN -0.328 7.858 8.230 0.156 0.138 0.473 190 A N -1.422 121.289 122.820 -0.181 0.000 3.041 190 A HA 0.304 nan 4.320 nan 0.000 0.307 190 A C -0.557 176.795 177.584 -0.386 0.000 1.116 190 A CA 0.020 51.909 52.037 -0.247 0.000 1.001 190 A CB -0.035 18.829 19.000 -0.227 0.000 1.112 190 A HN -0.772 7.061 8.150 -0.263 0.159 0.556 191 Y N -2.506 117.701 120.300 -0.156 0.000 2.507 191 Y HA 0.055 nan 4.550 nan 0.000 0.254 191 Y C 1.106 176.823 175.900 -0.306 0.000 1.171 191 Y CA -0.550 57.424 58.100 -0.209 0.000 1.238 191 Y CB 0.235 38.528 38.460 -0.279 0.000 1.148 191 Y HN -0.149 8.014 8.280 -0.097 0.059 0.525 192 G N 1.420 110.127 108.800 -0.155 0.000 2.529 192 G HA2 -0.348 nan 3.960 nan 0.000 0.219 192 G HA3 -0.348 nan 3.960 nan 0.000 0.219 192 G C -1.323 173.495 174.900 -0.137 0.000 1.177 192 G CA 2.554 47.553 45.100 -0.168 0.000 0.773 192 G HN 0.672 8.822 8.290 -0.144 0.053 0.573 193 P HA -0.221 nan 4.420 nan 0.000 0.215 193 P C 1.079 178.329 177.300 -0.084 0.000 1.157 193 P CA 2.764 65.820 63.100 -0.073 0.000 0.874 193 P CB -0.348 31.323 31.700 -0.049 0.000 0.790 194 D N -2.574 117.763 120.400 -0.104 0.000 2.104 194 D HA -0.333 nan 4.640 nan 0.000 0.194 194 D C 1.969 178.162 176.300 -0.180 0.000 0.994 194 D CA 3.378 57.246 54.000 -0.220 0.000 0.830 194 D CB -0.817 39.753 40.800 -0.383 0.000 0.959 194 D HN 0.019 8.346 8.370 -0.071 0.000 0.452 195 A N -2.409 120.293 122.820 -0.196 0.000 2.070 195 A HA -0.191 nan 4.320 nan 0.000 0.220 195 A C 0.624 178.138 177.584 -0.117 0.000 1.159 195 A CA 2.236 54.154 52.037 -0.199 0.000 0.656 195 A CB -0.437 18.296 19.000 -0.445 0.000 0.800 195 A HN -0.216 7.786 8.150 -0.247 0.000 0.453 196 R N -3.063 117.372 120.500 -0.108 0.000 2.173 196 R HA -0.067 nan 4.340 nan 0.000 0.208 196 R C 0.936 177.209 176.300 -0.045 0.000 1.035 196 R CA 1.516 57.570 56.100 -0.076 0.000 1.004 196 R CB 0.542 30.798 30.300 -0.074 0.000 0.917 196 R HN -0.576 7.475 8.270 -0.122 0.147 0.462 197 G N -1.975 106.808 108.800 -0.029 0.000 2.446 197 G HA2 0.442 nan 3.960 nan 0.000 0.200 197 G HA3 0.442 nan 3.960 nan 0.000 0.200 197 G C -2.136 172.792 174.900 0.048 0.000 1.707 197 G CA 0.399 45.501 45.100 0.004 0.000 0.697 197 G HN -0.314 7.949 8.290 -0.045 0.000 0.675 198 P HA -0.248 nan 4.420 nan 0.000 0.215 198 P C 1.129 178.608 177.300 0.297 0.000 1.157 198 P CA 3.051 66.275 63.100 0.206 0.000 0.874 198 P CB -0.162 31.723 31.700 0.308 0.000 0.790 199 A N -3.716 119.229 122.820 0.208 0.000 1.855 199 A HA -0.075 nan 4.320 nan 0.000 0.215 199 A C -1.063 176.671 177.584 0.249 0.000 1.191 199 A CA 4.683 56.912 52.037 0.321 0.000 0.613 199 A CB -2.670 16.511 19.000 0.300 0.000 0.829 199 A HN -0.092 8.071 8.150 0.022 0.000 0.442 200 P HA -0.294 nan 4.420 nan 0.000 0.215 200 P C 1.660 178.998 177.300 0.065 0.000 1.153 200 P CA 2.835 65.956 63.100 0.035 0.000 0.853 200 P CB -0.650 31.030 31.700 -0.034 0.000 0.788 201 E N -0.941 119.315 120.200 0.093 0.000 2.070 201 E HA -0.392 nan 4.350 nan 0.000 0.197 201 E C 2.115 178.797 176.600 0.137 0.000 1.004 201 E CA 3.182 59.637 56.400 0.092 0.000 0.805 201 E CB -0.206 29.559 29.700 0.108 0.000 0.744 201 E HN -0.347 8.070 8.360 0.095 0.000 0.451 202 F N 0.463 120.465 119.950 0.086 0.000 2.075 202 F HA -0.363 nan 4.527 nan 0.000 0.297 202 F C 1.527 177.375 175.800 0.080 0.000 1.113 202 F CA 3.436 61.486 58.000 0.084 0.000 1.218 202 F CB 0.197 39.263 39.000 0.110 0.000 0.984 202 F HN -0.228 8.304 8.300 0.386 0.000 0.472 203 L N -1.267 120.042 121.223 0.144 0.000 2.012 203 L HA -0.516 nan 4.340 nan 0.000 0.210 203 L C 2.218 179.108 176.870 0.034 0.000 1.073 203 L CA 3.623 58.497 54.840 0.057 0.000 0.748 203 L CB -0.329 41.795 42.059 0.107 0.000 0.891 203 L HN -0.234 8.185 8.230 0.314 0.000 0.431 204 I N -1.990 118.612 120.570 0.053 0.000 2.286 204 I HA -0.594 nan 4.170 nan 0.000 0.248 204 I C 1.862 178.000 176.117 0.034 0.000 1.115 204 I CA 4.465 65.816 61.300 0.085 0.000 1.392 204 I CB -0.387 37.562 38.000 -0.086 0.000 1.065 204 I HN 0.420 8.652 8.210 0.037 0.000 0.418 205 E N 0.553 120.723 120.200 -0.050 0.000 2.072 205 E HA -0.362 nan 4.350 nan 0.000 0.191 205 E C 2.435 178.953 176.600 -0.137 0.000 0.985 205 E CA 3.578 59.927 56.400 -0.085 0.000 0.801 205 E CB -0.167 29.472 29.700 -0.102 0.000 0.750 205 E HN -0.308 8.007 8.360 -0.054 0.013 0.452 206 K N -1.310 118.942 120.400 -0.248 0.000 2.155 206 K HA -0.170 nan 4.320 nan 0.000 0.203 206 K C 2.724 179.266 176.600 -0.097 0.000 1.052 206 K CA 2.217 58.361 56.287 -0.239 0.000 0.948 206 K CB -0.264 32.010 32.500 -0.378 0.000 0.728 206 K HN -0.144 7.913 8.250 -0.322 0.000 0.448 207 V N 0.183 120.078 119.914 -0.032 0.000 2.323 207 V HA -0.378 nan 4.120 nan 0.000 0.244 207 V C 2.031 178.137 176.094 0.020 0.000 1.041 207 V CA 4.423 66.726 62.300 0.006 0.000 1.025 207 V CB -0.711 31.144 31.823 0.052 0.000 0.656 207 V HN 0.063 8.240 8.190 -0.022 0.000 0.451 208 R N -0.985 119.546 120.500 0.052 0.000 2.115 208 R HA -0.317 nan 4.340 nan 0.000 0.230 208 R C 1.871 178.170 176.300 -0.001 0.000 1.111 208 R CA 3.070 59.194 56.100 0.040 0.000 0.976 208 R CB -0.200 30.124 30.300 0.040 0.000 0.870 208 R HN 0.159 8.470 8.270 0.067 0.000 0.445 209 A N -1.829 120.976 122.820 -0.026 0.000 1.948 209 A HA -0.142 nan 4.320 nan 0.000 0.220 209 A C 1.401 178.967 177.584 -0.030 0.000 1.177 209 A CA 2.579 54.594 52.037 -0.035 0.000 0.636 209 A CB 0.062 19.027 19.000 -0.058 0.000 0.815 209 A HN -0.127 8.001 8.150 -0.037 0.000 0.449 210 V N -8.091 111.805 119.914 -0.031 0.000 3.125 210 V HA 0.164 nan 4.120 nan 0.000 0.249 210 V C 0.717 176.797 176.094 -0.024 0.000 1.113 210 V CA 0.116 62.399 62.300 -0.028 0.000 1.106 210 V CB 0.749 32.554 31.823 -0.030 0.000 0.768 210 V HN -0.565 7.605 8.190 -0.033 0.000 0.468 211 R N -2.824 117.663 120.500 -0.021 0.000 2.775 211 R HA -0.208 nan 4.340 nan 0.000 0.380 211 R C -0.142 176.131 176.300 -0.044 0.000 0.351 211 R CA 0.434 56.522 56.100 -0.020 0.000 1.426 211 R CB -0.481 29.808 30.300 -0.019 0.000 1.830 211 R HN 0.593 8.777 8.270 -0.018 0.076 0.261 212 G N -1.649 107.102 108.800 -0.081 0.000 2.460 212 G HA2 -0.249 nan 3.960 nan 0.000 0.208 212 G HA3 -0.249 nan 3.960 nan 0.000 0.208 212 G C -2.021 172.812 174.900 -0.113 0.000 1.185 212 G CA -0.202 44.821 45.100 -0.128 0.000 1.262 212 G HN -0.246 7.999 8.290 -0.076 0.000 0.522 213 S N 0.000 115.643 115.700 -0.095 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.150 58.200 -0.083 0.000 1.107 213 S CB 0.000 63.132 63.200 -0.113 0.000 0.593 213 S HN 0.000 8.259 8.310 -0.084 0.000 0.517