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 3pvt_1_C DATA FIRST_RESID 1 DATA SEQUENCE SNQLTAYTLR LGDNCLVLSQ RLGEWCGHAP ELEIDLALAN IGLDLLGQAR DATA SEQUENCE NFLSYAAELA GEGDEDTLAF TRDERQFSNL LLVEQPNGNF ADTIARQYFI DATA SEQUENCE DAWHVALFTR LMESRDPQLA AISAKAIKEA RYHLRFSRGW LERLGNGTDV DATA SEQUENCE SGQKMQQAIN KLWRFTAELF DADEIDIALS EEGIAVDPRT LRAAWEAEVF DATA SEQUENCE AGINEATLNV PQEQAYRTGG KKGLHTEHLG PMLAEMQYLQ RVLPGQQW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.586 174.600 -0.024 0.000 1.055 1 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 1 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 2 N N 2.004 120.695 118.700 -0.016 0.000 2.104 2 N HA -0.056 4.684 4.740 0.001 0.000 0.190 2 N C 1.644 177.151 175.510 -0.004 0.000 1.024 2 N CA 1.816 54.859 53.050 -0.012 0.000 0.853 2 N CB -0.356 38.126 38.487 -0.008 0.000 1.008 2 N HN 0.624 nan 8.380 nan 0.000 0.424 3 Q N -0.198 119.603 119.800 0.000 0.000 2.046 3 Q HA -0.084 4.257 4.340 0.001 0.000 0.200 3 Q C 1.965 177.988 176.000 0.039 0.000 0.975 3 Q CA 0.796 56.607 55.803 0.014 0.000 0.836 3 Q CB -0.205 28.531 28.738 -0.002 0.000 0.896 3 Q HN 0.208 nan 8.270 nan 0.000 0.428 4 L N 0.700 121.933 121.223 0.017 0.000 2.046 4 L HA -0.164 4.177 4.340 0.001 0.000 0.208 4 L C 2.052 178.947 176.870 0.041 0.000 1.077 4 L CA 2.005 56.868 54.840 0.040 0.000 0.747 4 L CB -0.880 41.183 42.059 0.005 0.000 0.896 4 L HN 0.151 nan 8.230 nan 0.000 0.432 5 T N -0.042 114.499 114.554 -0.021 0.000 2.684 5 T HA -0.184 4.166 4.350 0.001 0.000 0.267 5 T C 1.907 176.600 174.700 -0.011 0.000 1.036 5 T CA 1.525 63.594 62.100 -0.051 0.000 1.148 5 T CB -0.647 68.184 68.868 -0.062 0.000 0.863 5 T HN 0.522 nan 8.240 nan 0.000 0.436 6 A N 0.354 123.182 122.820 0.014 0.000 1.930 6 A HA -0.067 4.254 4.320 0.001 0.000 0.217 6 A C 2.115 179.722 177.584 0.038 0.000 1.175 6 A CA 1.427 53.472 52.037 0.014 0.000 0.627 6 A CB -0.990 18.023 19.000 0.021 0.000 0.815 6 A HN 0.584 nan 8.150 nan 0.000 0.443 7 Y N 1.253 121.532 120.300 -0.035 0.000 2.181 7 Y HA -0.178 4.373 4.550 0.002 0.000 0.288 7 Y C 2.633 178.504 175.900 -0.049 0.000 1.146 7 Y CA 2.313 60.396 58.100 -0.030 0.000 1.164 7 Y CB -0.583 37.872 38.460 -0.009 0.000 0.982 7 Y HN 0.311 nan 8.280 nan 0.000 0.515 8 T N 0.827 115.408 114.554 0.046 0.000 2.777 8 T HA -0.168 4.183 4.350 0.001 0.000 0.266 8 T C 1.760 176.400 174.700 -0.100 0.000 1.040 8 T CA 1.363 63.469 62.100 0.010 0.000 1.141 8 T CB -0.574 68.383 68.868 0.149 0.000 0.868 8 T HN 0.201 nan 8.240 nan 0.000 0.444 9 L N 1.234 122.410 121.223 -0.078 0.000 2.131 9 L HA 0.034 4.374 4.340 0.001 0.000 0.210 9 L C 2.423 179.199 176.870 -0.156 0.000 1.092 9 L CA 1.544 56.322 54.840 -0.103 0.000 0.759 9 L CB -0.571 41.425 42.059 -0.106 0.000 0.903 9 L HN 0.116 nan 8.230 nan 0.000 0.435 10 R N -1.180 119.207 120.500 -0.188 0.000 2.073 10 R HA -0.128 4.213 4.340 0.001 0.000 0.234 10 R C 2.222 178.394 176.300 -0.213 0.000 1.134 10 R CA 1.560 57.549 56.100 -0.186 0.000 0.952 10 R CB -0.437 29.735 30.300 -0.213 0.000 0.850 10 R HN 0.339 nan 8.270 nan 0.000 0.433 11 L N -0.656 120.331 121.223 -0.392 0.000 2.093 11 L HA -0.077 4.263 4.340 0.001 0.000 0.208 11 L C 2.559 179.253 176.870 -0.294 0.000 1.085 11 L CA 1.351 55.894 54.840 -0.494 0.000 0.755 11 L CB -0.798 40.568 42.059 -1.155 0.000 0.904 11 L HN 0.388 nan 8.230 nan 0.000 0.435 12 G N -0.254 108.432 108.800 -0.191 0.000 2.421 12 G HA2 -0.245 3.715 3.960 0.001 0.000 0.216 12 G HA3 -0.245 3.715 3.960 0.001 0.000 0.216 12 G C 1.133 176.071 174.900 0.062 0.000 1.171 12 G CA 0.808 45.975 45.100 0.112 0.000 0.775 12 G HN 0.278 nan 8.290 nan 0.000 0.543 13 D N 0.882 121.265 120.400 -0.029 0.000 2.117 13 D HA -0.090 4.551 4.640 0.001 0.000 0.197 13 D C 2.405 178.752 176.300 0.079 0.000 0.987 13 D CA 0.650 54.648 54.000 -0.005 0.000 0.829 13 D CB -0.252 40.498 40.800 -0.083 0.000 0.961 13 D HN 0.120 nan 8.370 nan 0.000 0.460 14 N N 0.320 119.058 118.700 0.063 0.000 2.061 14 N HA -0.144 4.597 4.740 0.001 0.000 0.193 14 N C 2.002 177.613 175.510 0.168 0.000 1.030 14 N CA 0.936 54.045 53.050 0.098 0.000 0.856 14 N CB -0.824 37.748 38.487 0.142 0.000 1.023 14 N HN 0.261 nan 8.380 nan 0.000 0.424 15 C N 0.381 119.817 119.300 0.226 0.000 2.466 15 C HA 0.061 4.522 4.460 0.001 0.000 0.278 15 C C 2.760 177.850 174.990 0.168 0.000 1.288 15 C CA -0.246 58.925 59.018 0.253 0.000 1.722 15 C CB -1.205 26.712 27.740 0.295 0.000 2.017 15 C HN 0.387 nan 8.230 nan 0.000 0.488 16 L N 1.105 122.411 121.223 0.138 0.000 2.017 16 L HA -0.096 4.245 4.340 0.001 0.000 0.208 16 L C 2.493 179.415 176.870 0.086 0.000 1.073 16 L CA 2.017 56.919 54.840 0.103 0.000 0.745 16 L CB -0.701 41.419 42.059 0.101 0.000 0.894 16 L HN 0.194 nan 8.230 nan 0.000 0.432 17 V N -0.665 119.306 119.914 0.095 0.000 2.358 17 V HA -0.232 3.889 4.120 0.001 0.000 0.246 17 V C 2.446 178.556 176.094 0.028 0.000 1.047 17 V CA 1.570 63.893 62.300 0.039 0.000 1.035 17 V CB -0.612 31.226 31.823 0.025 0.000 0.658 17 V HN 0.493 nan 8.190 nan 0.000 0.452 18 L N 0.015 121.272 121.223 0.057 0.000 2.083 18 L HA -0.113 4.228 4.340 0.001 0.000 0.209 18 L C 2.607 179.517 176.870 0.066 0.000 1.083 18 L CA 2.246 57.121 54.840 0.059 0.000 0.752 18 L CB -0.825 41.289 42.059 0.092 0.000 0.899 18 L HN 0.313 nan 8.230 nan 0.000 0.433 19 S N -1.290 114.456 115.700 0.076 0.000 2.359 19 S HA -0.240 4.230 4.470 0.001 0.000 0.224 19 S C 1.990 176.622 174.600 0.053 0.000 1.035 19 S CA 1.350 59.589 58.200 0.064 0.000 1.018 19 S CB -0.226 63.015 63.200 0.069 0.000 0.876 19 S HN 0.572 nan 8.310 nan 0.000 0.448 20 Q N 0.649 120.471 119.800 0.037 0.000 2.077 20 Q HA -0.082 4.259 4.340 0.001 0.000 0.206 20 Q C 2.437 178.452 176.000 0.024 0.000 0.989 20 Q CA 1.283 57.097 55.803 0.019 0.000 0.853 20 Q CB -0.467 28.262 28.738 -0.016 0.000 0.907 20 Q HN 0.408 nan 8.270 nan 0.000 0.418 21 R N 0.444 120.959 120.500 0.025 0.000 2.073 21 R HA -0.045 4.296 4.340 0.001 0.000 0.234 21 R C 2.481 178.860 176.300 0.131 0.000 1.134 21 R CA 0.823 56.947 56.100 0.040 0.000 0.952 21 R CB -0.959 29.360 30.300 0.031 0.000 0.850 21 R HN 0.318 nan 8.270 nan 0.000 0.433 22 L N -0.459 120.855 121.223 0.151 0.000 2.083 22 L HA -0.105 4.235 4.340 0.001 0.000 0.209 22 L C 2.471 179.468 176.870 0.211 0.000 1.083 22 L CA 1.478 56.449 54.840 0.217 0.000 0.752 22 L CB -0.937 41.184 42.059 0.104 0.000 0.899 22 L HN 0.311 nan 8.230 nan 0.000 0.433 23 G N -0.263 108.610 108.800 0.123 0.000 2.450 23 G HA2 -0.246 3.715 3.960 0.001 0.000 0.220 23 G HA3 -0.246 3.715 3.960 0.001 0.000 0.220 23 G C 1.382 176.348 174.900 0.110 0.000 1.130 23 G CA 0.578 45.737 45.100 0.099 0.000 0.760 23 G HN 0.456 nan 8.290 nan 0.000 0.557 24 E N -0.758 119.495 120.200 0.088 0.000 2.268 24 E HA -0.111 4.240 4.350 0.001 0.000 0.195 24 E C 1.920 178.579 176.600 0.099 0.000 0.995 24 E CA 0.413 56.832 56.400 0.031 0.000 0.836 24 E CB -0.157 29.486 29.700 -0.096 0.000 0.763 24 E HN 0.734 nan 8.360 nan 0.000 0.491 25 W N 0.707 122.074 121.300 0.111 0.000 2.800 25 W HA 0.003 4.664 4.660 0.001 0.000 0.249 25 W C 0.883 177.460 176.519 0.097 0.000 1.294 25 W CA -0.317 57.116 57.345 0.146 0.000 1.402 25 W CB 0.085 29.604 29.460 0.098 0.000 1.126 25 W HN -0.011 nan 8.180 nan 0.000 0.652 26 C N 1.794 121.231 119.300 0.228 0.000 2.616 26 C HA 0.354 4.815 4.460 0.001 0.000 0.402 26 C C 1.665 176.534 174.990 -0.201 0.000 1.436 26 C CA 1.417 60.461 59.018 0.044 0.000 1.521 26 C CB -1.299 26.455 27.740 0.023 0.000 2.413 26 C HN 0.784 nan 8.230 nan 0.000 0.617 27 G N 5.350 114.045 108.800 -0.175 0.000 2.175 27 G HA2 -0.180 3.781 3.960 0.001 0.000 0.244 27 G HA3 -0.180 3.781 3.960 0.001 0.000 0.244 27 G C 0.365 175.061 174.900 -0.340 0.000 0.982 27 G CA 0.491 45.409 45.100 -0.303 0.000 0.641 27 G HN 0.886 nan 8.290 nan 0.000 0.527 28 H N -0.187 118.970 119.070 0.145 0.000 2.893 28 H HA 0.597 5.154 4.556 0.001 0.000 0.270 28 H C 1.592 177.100 175.328 0.300 0.000 1.095 28 H CA 0.421 56.565 56.048 0.160 0.000 1.186 28 H CB 0.365 30.162 29.762 0.058 0.000 1.562 28 H HN 0.706 nan 8.280 nan 0.000 0.536 29 A N 2.043 125.053 122.820 0.316 0.000 2.346 29 A HA 0.259 4.580 4.320 0.001 0.000 0.252 29 A C -0.988 176.576 177.584 -0.032 0.000 1.089 29 A CA -0.910 51.196 52.037 0.116 0.000 0.797 29 A CB 0.331 19.291 19.000 -0.067 0.000 1.047 29 A HN -0.001 nan 8.150 nan 0.000 0.494 30 P HA -0.004 nan 4.420 nan 0.000 0.222 30 P C -0.155 177.056 177.300 -0.150 0.000 1.147 30 P CA 1.262 64.222 63.100 -0.234 0.000 0.790 30 P CB 0.240 31.656 31.700 -0.474 0.000 0.780 31 E N -2.409 117.703 120.200 -0.147 0.000 2.366 31 E HA 0.176 4.527 4.350 0.001 0.000 0.278 31 E C -0.032 176.551 176.600 -0.029 0.000 0.923 31 E CA -0.799 55.569 56.400 -0.053 0.000 0.761 31 E CB 1.580 31.275 29.700 -0.009 0.000 1.231 31 E HN -0.262 nan 8.360 nan 0.000 0.443 32 L N 2.082 123.304 121.223 -0.002 0.000 2.043 32 L HA -0.215 4.126 4.340 0.001 0.000 0.212 32 L C 1.626 178.510 176.870 0.023 0.000 1.075 32 L CA 2.159 57.003 54.840 0.007 0.000 0.752 32 L CB -0.284 41.781 42.059 0.011 0.000 0.891 32 L HN 0.600 nan 8.230 nan 0.000 0.432 33 E N -0.370 119.859 120.200 0.048 0.000 2.118 33 E HA -0.216 4.134 4.350 0.001 0.000 0.195 33 E C 2.155 178.825 176.600 0.117 0.000 0.992 33 E CA 1.915 58.369 56.400 0.089 0.000 0.804 33 E CB -0.321 29.455 29.700 0.126 0.000 0.741 33 E HN 0.590 nan 8.360 nan 0.000 0.458 34 I N 0.826 121.452 120.570 0.093 0.000 2.252 34 I HA -0.226 3.944 4.170 0.001 0.000 0.245 34 I C 1.839 177.955 176.117 -0.002 0.000 1.102 34 I CA 0.957 62.304 61.300 0.078 0.000 1.385 34 I CB -0.240 37.665 38.000 -0.158 0.000 1.064 34 I HN 0.052 nan 8.210 nan 0.000 0.414 35 D N 0.904 121.293 120.400 -0.018 0.000 2.116 35 D HA -0.199 4.442 4.640 0.001 0.000 0.193 35 D C 2.084 178.378 176.300 -0.010 0.000 0.998 35 D CA 1.374 55.372 54.000 -0.003 0.000 0.836 35 D CB -0.169 40.632 40.800 0.003 0.000 0.951 35 D HN 0.143 nan 8.370 nan 0.000 0.449 36 L N 1.297 122.518 121.223 -0.004 0.000 1.989 36 L HA -0.153 4.187 4.340 0.001 0.000 0.211 36 L C 2.282 179.122 176.870 -0.050 0.000 1.071 36 L CA 2.154 56.988 54.840 -0.011 0.000 0.749 36 L CB -1.137 40.929 42.059 0.012 0.000 0.890 36 L HN -0.029 nan 8.230 nan 0.000 0.431 37 A N -0.711 122.067 122.820 -0.069 0.000 1.908 37 A HA -0.192 4.129 4.320 0.001 0.000 0.218 37 A C 2.280 179.652 177.584 -0.353 0.000 1.181 37 A CA 2.128 54.023 52.037 -0.236 0.000 0.627 37 A CB -0.889 17.932 19.000 -0.298 0.000 0.818 37 A HN 0.539 nan 8.150 nan 0.000 0.445 38 L N -1.122 119.958 121.223 -0.239 0.000 2.109 38 L HA -0.102 4.239 4.340 0.001 0.000 0.207 38 L C 3.053 179.860 176.870 -0.104 0.000 1.086 38 L CA 0.852 55.578 54.840 -0.191 0.000 0.760 38 L CB -0.546 41.447 42.059 -0.109 0.000 0.910 38 L HN 0.420 nan 8.230 nan 0.000 0.437 39 A N 0.490 123.273 122.820 -0.061 0.000 1.930 39 A HA -0.254 4.066 4.320 0.001 0.000 0.217 39 A C 2.045 179.600 177.584 -0.050 0.000 1.175 39 A CA 2.142 54.162 52.037 -0.029 0.000 0.627 39 A CB -0.741 18.251 19.000 -0.013 0.000 0.815 39 A HN 0.473 nan 8.150 nan 0.000 0.443 40 N N 0.020 118.673 118.700 -0.078 0.000 2.084 40 N HA -0.112 4.628 4.740 0.001 0.000 0.190 40 N C 1.495 176.954 175.510 -0.085 0.000 1.030 40 N CA 1.922 54.928 53.050 -0.074 0.000 0.849 40 N CB -0.343 38.094 38.487 -0.084 0.000 1.012 40 N HN 0.512 nan 8.380 nan 0.000 0.423 41 I N -0.356 120.106 120.570 -0.180 0.000 2.202 41 I HA -0.122 4.048 4.170 0.001 0.000 0.242 41 I C 2.369 178.377 176.117 -0.181 0.000 1.091 41 I CA 1.223 62.332 61.300 -0.318 0.000 1.368 41 I CB -0.731 36.980 38.000 -0.481 0.000 1.058 41 I HN 0.273 nan 8.210 nan 0.000 0.410 42 G N 0.997 109.740 108.800 -0.096 0.000 2.422 42 G HA2 -0.256 3.704 3.960 0.001 0.000 0.218 42 G HA3 -0.256 3.704 3.960 0.001 0.000 0.218 42 G C 1.649 176.553 174.900 0.007 0.000 1.146 42 G CA 0.578 45.667 45.100 -0.020 0.000 0.769 42 G HN 0.236 nan 8.290 nan 0.000 0.547 43 L N 0.943 122.165 121.223 -0.003 0.000 2.056 43 L HA 0.014 4.355 4.340 0.001 0.000 0.207 43 L C 2.159 179.045 176.870 0.026 0.000 1.078 43 L CA 2.056 56.902 54.840 0.011 0.000 0.749 43 L CB -0.545 41.513 42.059 -0.002 0.000 0.901 43 L HN 0.079 nan 8.230 nan 0.000 0.433 44 D N -0.349 120.078 120.400 0.046 0.000 2.092 44 D HA -0.218 4.423 4.640 0.001 0.000 0.193 44 D C 2.332 178.698 176.300 0.111 0.000 0.994 44 D CA 1.816 55.874 54.000 0.097 0.000 0.828 44 D CB -0.372 40.591 40.800 0.271 0.000 0.963 44 D HN 0.350 nan 8.370 nan 0.000 0.450 45 L N 0.114 121.421 121.223 0.139 0.000 2.046 45 L HA -0.168 4.173 4.340 0.001 0.000 0.208 45 L C 2.430 179.370 176.870 0.117 0.000 1.077 45 L CA 0.442 55.379 54.840 0.162 0.000 0.747 45 L CB -0.369 41.786 42.059 0.160 0.000 0.896 45 L HN 0.083 nan 8.230 nan 0.000 0.432 46 L N 0.369 121.640 121.223 0.080 0.000 2.046 46 L HA -0.092 4.249 4.340 0.001 0.000 0.208 46 L C 2.360 179.259 176.870 0.048 0.000 1.077 46 L CA 2.148 57.028 54.840 0.065 0.000 0.747 46 L CB -1.196 40.894 42.059 0.052 0.000 0.896 46 L HN 0.142 nan 8.230 nan 0.000 0.432 47 G N -1.383 107.433 108.800 0.027 0.000 2.440 47 G HA2 -0.304 3.656 3.960 0.001 0.000 0.218 47 G HA3 -0.304 3.656 3.960 0.001 0.000 0.218 47 G C 1.457 176.331 174.900 -0.044 0.000 1.154 47 G CA 0.857 45.950 45.100 -0.011 0.000 0.767 47 G HN 0.558 nan 8.290 nan 0.000 0.552 48 Q N 0.174 119.957 119.800 -0.030 0.000 2.084 48 Q HA 0.017 4.357 4.340 0.001 0.000 0.202 48 Q C 3.027 179.061 176.000 0.056 0.000 0.978 48 Q CA 1.243 57.004 55.803 -0.071 0.000 0.844 48 Q CB -0.283 28.464 28.738 0.014 0.000 0.898 48 Q HN 0.479 nan 8.270 nan 0.000 0.426 49 A N 1.340 124.245 122.820 0.141 0.000 1.902 49 A HA -0.219 4.101 4.320 0.001 0.000 0.217 49 A C 2.003 179.653 177.584 0.111 0.000 1.181 49 A CA 1.443 53.585 52.037 0.176 0.000 0.623 49 A CB -0.410 18.665 19.000 0.126 0.000 0.818 49 A HN 0.220 nan 8.150 nan 0.000 0.443 50 R N -0.326 120.204 120.500 0.051 0.000 2.081 50 R HA -0.120 4.221 4.340 0.001 0.000 0.235 50 R C 2.046 178.350 176.300 0.008 0.000 1.131 50 R CA 1.633 57.752 56.100 0.033 0.000 0.960 50 R CB -0.496 29.817 30.300 0.022 0.000 0.856 50 R HN 0.710 nan 8.270 nan 0.000 0.436 51 N N -0.093 118.563 118.700 -0.073 0.000 2.058 51 N HA -0.154 4.587 4.740 0.001 0.000 0.191 51 N C 1.500 176.951 175.510 -0.099 0.000 1.037 51 N CA 1.261 54.210 53.050 -0.169 0.000 0.848 51 N CB -0.185 38.075 38.487 -0.380 0.000 1.021 51 N HN 0.026 nan 8.380 nan 0.000 0.422 52 F N 0.887 120.866 119.950 0.047 0.000 2.102 52 F HA -0.077 4.449 4.527 -0.001 0.000 0.298 52 F C 1.992 177.841 175.800 0.082 0.000 1.105 52 F CA 0.686 58.740 58.000 0.089 0.000 1.239 52 F CB -0.664 38.375 39.000 0.065 0.000 0.991 52 F HN -0.015 nan 8.300 nan 0.000 0.474 53 L N -0.527 120.828 121.223 0.219 0.000 2.046 53 L HA -0.195 4.145 4.340 0.001 0.000 0.208 53 L C 2.495 179.424 176.870 0.098 0.000 1.077 53 L CA 1.550 56.455 54.840 0.108 0.000 0.747 53 L CB -1.461 40.629 42.059 0.052 0.000 0.896 53 L HN 0.006 nan 8.230 nan 0.000 0.432 54 S N -1.745 114.018 115.700 0.106 0.000 2.359 54 S HA -0.243 4.227 4.470 0.001 0.000 0.224 54 S C 1.936 176.632 174.600 0.159 0.000 1.035 54 S CA 1.252 59.514 58.200 0.103 0.000 1.018 54 S CB -0.516 62.729 63.200 0.075 0.000 0.876 54 S HN 0.439 nan 8.310 nan 0.000 0.448 55 Y N 2.401 122.724 120.300 0.040 0.000 2.242 55 Y HA -0.042 4.508 4.550 -0.000 0.000 0.291 55 Y C 2.420 178.359 175.900 0.064 0.000 1.137 55 Y CA 0.563 58.695 58.100 0.052 0.000 1.181 55 Y CB -1.050 37.454 38.460 0.072 0.000 0.989 55 Y HN 0.202 nan 8.280 nan 0.000 0.527 56 A N 0.282 123.114 122.820 0.020 0.000 1.908 56 A HA -0.123 4.198 4.320 0.001 0.000 0.218 56 A C 2.480 180.020 177.584 -0.073 0.000 1.181 56 A CA 2.090 54.080 52.037 -0.079 0.000 0.627 56 A CB -1.405 17.585 19.000 -0.016 0.000 0.818 56 A HN 0.538 nan 8.150 nan 0.000 0.445 57 A N -0.527 122.285 122.820 -0.014 0.000 1.930 57 A HA -0.139 4.181 4.320 0.001 0.000 0.217 57 A C 2.045 179.625 177.584 -0.007 0.000 1.175 57 A CA 1.694 53.730 52.037 -0.003 0.000 0.627 57 A CB -0.462 18.553 19.000 0.026 0.000 0.815 57 A HN 0.690 nan 8.150 nan 0.000 0.443 58 E N -0.026 120.177 120.200 0.006 0.000 2.072 58 E HA -0.137 4.213 4.350 0.001 0.000 0.191 58 E C 1.925 178.503 176.600 -0.036 0.000 0.985 58 E CA 0.924 57.338 56.400 0.023 0.000 0.801 58 E CB -0.208 29.559 29.700 0.113 0.000 0.750 58 E HN 0.608 nan 8.360 nan 0.000 0.452 59 L N 0.515 121.648 121.223 -0.150 0.000 2.042 59 L HA -0.169 4.171 4.340 0.001 0.000 0.210 59 L C 2.619 179.433 176.870 -0.093 0.000 1.076 59 L CA 1.244 55.974 54.840 -0.184 0.000 0.749 59 L CB -0.393 41.459 42.059 -0.344 0.000 0.893 59 L HN 0.225 nan 8.230 nan 0.000 0.432 60 A N -0.709 122.067 122.820 -0.074 0.000 2.119 60 A HA 0.132 4.453 4.320 0.001 0.000 0.217 60 A C 1.848 179.419 177.584 -0.022 0.000 1.153 60 A CA 0.972 52.984 52.037 -0.042 0.000 0.692 60 A CB -0.547 18.432 19.000 -0.035 0.000 0.799 60 A HN 0.567 nan 8.150 nan 0.000 0.458 61 G N -0.702 108.089 108.800 -0.016 0.000 2.148 61 G HA2 -0.256 3.705 3.960 0.001 0.000 0.254 61 G HA3 -0.256 3.705 3.960 0.001 0.000 0.254 61 G C -0.084 174.820 174.900 0.005 0.000 0.981 61 G CA 0.813 45.912 45.100 -0.001 0.000 0.670 61 G HN 1.329 nan 8.290 nan 0.000 0.528 62 E N -1.547 118.656 120.200 0.005 0.000 2.423 62 E HA 0.563 4.913 4.350 0.001 0.000 0.280 62 E C 0.595 177.206 176.600 0.018 0.000 1.030 62 E CA -0.209 56.198 56.400 0.013 0.000 0.812 62 E CB 1.259 30.966 29.700 0.012 0.000 1.313 62 E HN 1.848 nan 8.360 nan 0.000 0.456 63 G N 1.471 110.287 108.800 0.027 0.000 2.645 63 G HA2 -0.046 3.914 3.960 0.001 0.000 0.246 63 G HA3 -0.046 3.914 3.960 0.001 0.000 0.246 63 G C -0.699 174.227 174.900 0.043 0.000 1.322 63 G CA 0.713 45.836 45.100 0.038 0.000 0.898 63 G HN 1.210 nan 8.290 nan 0.000 0.573 64 D N -2.903 117.530 120.400 0.055 0.000 2.851 64 D HA 0.398 5.038 4.640 0.001 0.000 0.339 64 D C 1.191 177.532 176.300 0.069 0.000 1.347 64 D CA 0.325 54.362 54.000 0.062 0.000 0.888 64 D CB -0.271 40.572 40.800 0.072 0.000 1.431 64 D HN 0.798 nan 8.370 nan 0.000 0.509 65 E N -0.217 120.029 120.200 0.077 0.000 2.209 65 E HA -0.233 4.117 4.350 0.001 0.000 0.196 65 E C 0.252 176.915 176.600 0.105 0.000 0.993 65 E CA 1.308 57.751 56.400 0.072 0.000 0.819 65 E CB -0.258 29.487 29.700 0.075 0.000 0.745 65 E HN 0.376 nan 8.360 nan 0.000 0.477 66 D N 1.100 121.607 120.400 0.179 0.000 2.162 66 D HA -0.103 4.538 4.640 0.001 0.000 0.203 66 D C 2.292 178.788 176.300 0.327 0.000 0.967 66 D CA 2.164 56.373 54.000 0.349 0.000 0.840 66 D CB -0.285 40.715 40.800 0.334 0.000 0.972 66 D HN 0.439 nan 8.370 nan 0.000 0.482 67 T N -0.223 114.444 114.554 0.188 0.000 2.746 67 T HA -0.105 4.245 4.350 0.001 0.000 0.267 67 T C 2.374 177.134 174.700 0.099 0.000 1.039 67 T CA 0.697 62.885 62.100 0.147 0.000 1.142 67 T CB -0.652 68.273 68.868 0.094 0.000 0.866 67 T HN 0.080 nan 8.240 nan 0.000 0.444 68 L N 0.947 122.196 121.223 0.044 0.000 2.017 68 L HA 0.049 4.389 4.340 0.001 0.000 0.208 68 L C 3.347 180.162 176.870 -0.092 0.000 1.073 68 L CA 1.376 56.190 54.840 -0.043 0.000 0.745 68 L CB -0.717 41.298 42.059 -0.074 0.000 0.894 68 L HN 0.409 nan 8.230 nan 0.000 0.432 69 A N -0.767 121.981 122.820 -0.119 0.000 1.929 69 A HA -0.104 4.217 4.320 0.001 0.000 0.216 69 A C 1.752 179.144 177.584 -0.321 0.000 1.176 69 A CA 1.341 53.201 52.037 -0.294 0.000 0.628 69 A CB -0.413 18.199 19.000 -0.645 0.000 0.816 69 A HN 0.381 nan 8.150 nan 0.000 0.444 70 F N -0.732 119.294 119.950 0.128 0.000 2.720 70 F HA 0.118 4.646 4.527 0.001 0.000 0.301 70 F C 2.060 177.916 175.800 0.093 0.000 1.103 70 F CA 1.087 59.144 58.000 0.094 0.000 1.291 70 F CB 0.338 39.361 39.000 0.039 0.000 1.086 70 F HN 0.246 nan 8.300 nan 0.000 0.592 71 T N -2.854 111.837 114.554 0.228 0.000 3.040 71 T HA 0.323 4.673 4.350 0.001 0.000 0.266 71 T C 0.672 175.455 174.700 0.138 0.000 1.005 71 T CA -0.275 61.925 62.100 0.165 0.000 0.906 71 T CB 0.081 69.028 68.868 0.133 0.000 1.082 71 T HN -0.080 nan 8.240 nan 0.000 0.531 72 R N 2.212 122.817 120.500 0.176 0.000 2.486 72 R HA 0.522 4.862 4.340 0.001 0.000 0.286 72 R C -0.453 176.000 176.300 0.256 0.000 0.999 72 R CA -0.614 55.599 56.100 0.189 0.000 0.993 72 R CB 0.836 31.212 30.300 0.126 0.000 1.084 72 R HN 0.501 nan 8.270 nan 0.000 0.487 73 D N -0.308 120.204 120.400 0.186 0.000 2.529 73 D HA -0.031 4.609 4.640 0.001 0.000 0.273 73 D C 0.717 177.110 176.300 0.154 0.000 1.197 73 D CA -0.603 53.471 54.000 0.123 0.000 1.070 73 D CB 0.394 41.237 40.800 0.073 0.000 1.134 73 D HN 0.605 nan 8.370 nan 0.000 0.590 74 E N -0.801 119.420 120.200 0.034 0.000 2.204 74 E HA -0.194 4.157 4.350 0.001 0.000 0.195 74 E C 1.475 178.177 176.600 0.170 0.000 0.990 74 E CA 0.495 56.897 56.400 0.004 0.000 0.821 74 E CB -0.133 29.523 29.700 -0.073 0.000 0.750 74 E HN 0.189 nan 8.360 nan 0.000 0.477 75 R N 0.564 121.154 120.500 0.149 0.000 2.236 75 R HA 0.027 4.367 4.340 0.001 0.000 0.208 75 R C 1.722 178.114 176.300 0.153 0.000 1.036 75 R CA 0.860 57.050 56.100 0.151 0.000 1.001 75 R CB 0.006 30.359 30.300 0.088 0.000 0.896 75 R HN 0.477 nan 8.270 nan 0.000 0.464 76 Q N -1.148 118.755 119.800 0.171 0.000 2.391 76 Q HA 0.136 4.476 4.340 0.001 0.000 0.211 76 Q C -0.046 176.022 176.000 0.112 0.000 0.908 76 Q CA -0.084 55.790 55.803 0.118 0.000 0.920 76 Q CB 0.303 29.089 28.738 0.080 0.000 1.056 76 Q HN 0.094 nan 8.270 nan 0.000 0.523 77 F N 1.456 121.429 119.950 0.039 0.000 2.518 77 F HA -0.058 4.470 4.527 0.001 0.000 0.359 77 F C 1.016 176.934 175.800 0.195 0.000 1.118 77 F CA 0.496 58.508 58.000 0.020 0.000 1.287 77 F CB 0.931 39.835 39.000 -0.159 0.000 1.132 77 F HN -0.048 nan 8.300 nan 0.000 0.587 78 S N 1.687 117.477 115.700 0.151 0.000 2.843 78 S HA 0.132 4.602 4.470 0.001 0.000 0.249 78 S C -0.245 174.415 174.600 0.100 0.000 1.047 78 S CA -0.916 57.357 58.200 0.121 0.000 1.042 78 S CB -0.709 62.485 63.200 -0.010 0.000 0.936 78 S HN 0.636 nan 8.310 nan 0.000 0.531 79 N N 1.798 120.623 118.700 0.209 0.000 2.444 79 N HA 0.224 4.965 4.740 0.001 0.000 0.255 79 N C -0.083 175.473 175.510 0.076 0.000 1.255 79 N CA -0.507 52.612 53.050 0.115 0.000 0.933 79 N CB 0.641 39.207 38.487 0.131 0.000 1.143 79 N HN 0.277 nan 8.380 nan 0.000 0.453 80 L N 0.867 122.042 121.223 -0.080 0.000 2.483 80 L HA -0.030 4.311 4.340 0.001 0.000 0.276 80 L C 1.977 178.768 176.870 -0.132 0.000 1.213 80 L CA -0.319 54.410 54.840 -0.185 0.000 0.843 80 L CB 0.311 42.146 42.059 -0.374 0.000 1.107 80 L HN 0.486 nan 8.230 nan 0.000 0.487 81 L N 1.925 123.050 121.223 -0.163 0.000 2.191 81 L HA -0.214 4.126 4.340 0.001 0.000 0.212 81 L C 2.159 178.772 176.870 -0.427 0.000 1.103 81 L CA 0.547 55.254 54.840 -0.223 0.000 0.769 81 L CB -0.349 41.608 42.059 -0.171 0.000 0.908 81 L HN 0.617 nan 8.230 nan 0.000 0.438 82 L N 0.242 121.255 121.223 -0.350 0.000 2.079 82 L HA -0.158 4.182 4.340 0.001 0.000 0.210 82 L C 2.410 179.143 176.870 -0.229 0.000 1.081 82 L CA 1.868 56.526 54.840 -0.303 0.000 0.752 82 L CB -0.351 41.586 42.059 -0.204 0.000 0.896 82 L HN 0.219 nan 8.230 nan 0.000 0.433 83 V N -2.322 117.483 119.914 -0.182 0.000 3.306 83 V HA -0.049 4.071 4.120 0.001 0.000 0.264 83 V C 1.907 177.937 176.094 -0.107 0.000 1.149 83 V CA 1.203 63.439 62.300 -0.106 0.000 1.143 83 V CB -1.056 30.733 31.823 -0.057 0.000 0.767 83 V HN 0.731 nan 8.190 nan 0.000 0.476 84 E N -0.326 119.785 120.200 -0.148 0.000 2.479 84 E HA 0.059 4.410 4.350 0.001 0.000 0.193 84 E C 0.299 176.776 176.600 -0.206 0.000 1.049 84 E CA -0.491 55.824 56.400 -0.141 0.000 0.870 84 E CB -0.024 29.615 29.700 -0.102 0.000 0.944 84 E HN 0.577 nan 8.360 nan 0.000 0.492 85 Q N 2.375 122.012 119.800 -0.272 0.000 2.361 85 Q HA 0.168 4.508 4.340 0.001 0.000 0.276 85 Q C -2.158 173.654 176.000 -0.313 0.000 1.022 85 Q CA -1.864 53.733 55.803 -0.345 0.000 0.898 85 Q CB 0.114 28.688 28.738 -0.273 0.000 1.246 85 Q HN 0.149 nan 8.270 nan 0.000 0.410 86 P HA -0.001 nan 4.420 nan 0.000 0.267 86 P C 0.506 177.723 177.300 -0.138 0.000 1.200 86 P CA -0.118 62.804 63.100 -0.296 0.000 0.772 86 P CB 0.576 32.089 31.700 -0.312 0.000 0.855 87 N N 1.314 119.953 118.700 -0.101 0.000 2.104 87 N HA -0.136 4.605 4.740 0.001 0.000 0.190 87 N C 1.413 176.963 175.510 0.065 0.000 1.024 87 N CA 1.760 54.823 53.050 0.022 0.000 0.853 87 N CB -0.967 37.443 38.487 -0.129 0.000 1.008 87 N HN 0.693 nan 8.380 nan 0.000 0.424 88 G N 1.090 109.869 108.800 -0.034 0.000 2.564 88 G HA2 -0.368 3.592 3.960 0.001 0.000 0.273 88 G HA3 -0.368 3.592 3.960 0.001 0.000 0.273 88 G C 0.045 174.993 174.900 0.080 0.000 1.242 88 G CA 0.474 45.578 45.100 0.006 0.000 0.951 88 G HN 0.688 nan 8.290 nan 0.000 0.564 89 N N -0.514 118.265 118.700 0.131 0.000 2.364 89 N HA 0.486 5.227 4.740 0.001 0.000 0.264 89 N C 1.069 176.807 175.510 0.379 0.000 1.263 89 N CA 0.264 53.453 53.050 0.232 0.000 0.959 89 N CB 0.076 38.654 38.487 0.153 0.000 1.204 89 N HN 0.646 nan 8.380 nan 0.000 0.550 90 F N -0.287 119.797 119.950 0.224 0.000 2.202 90 F HA -0.004 4.524 4.527 0.001 0.000 0.301 90 F C 2.222 177.980 175.800 -0.069 0.000 1.082 90 F CA 1.645 59.652 58.000 0.011 0.000 1.313 90 F CB -0.731 38.144 39.000 -0.209 0.000 1.024 90 F HN 0.629 nan 8.300 nan 0.000 0.495 91 A N -0.232 122.557 122.820 -0.052 0.000 1.930 91 A HA -0.164 4.157 4.320 0.001 0.000 0.217 91 A C 2.049 179.558 177.584 -0.125 0.000 1.175 91 A CA 1.777 53.730 52.037 -0.140 0.000 0.627 91 A CB -0.859 18.127 19.000 -0.025 0.000 0.815 91 A HN 0.401 nan 8.150 nan 0.000 0.443 92 D N -0.571 119.814 120.400 -0.025 0.000 2.144 92 D HA -0.102 4.539 4.640 0.001 0.000 0.199 92 D C 1.860 178.140 176.300 -0.033 0.000 0.984 92 D CA 1.831 55.831 54.000 0.000 0.000 0.834 92 D CB -0.478 40.353 40.800 0.052 0.000 0.955 92 D HN 0.370 nan 8.370 nan 0.000 0.465 93 T N 1.239 115.774 114.554 -0.031 0.000 2.812 93 T HA -0.057 4.294 4.350 0.001 0.000 0.264 93 T C 1.975 176.538 174.700 -0.228 0.000 1.042 93 T CA 0.210 62.279 62.100 -0.051 0.000 1.140 93 T CB 0.125 69.041 68.868 0.079 0.000 0.870 93 T HN 0.045 nan 8.240 nan 0.000 0.445 94 I N 1.705 122.013 120.570 -0.436 0.000 2.252 94 I HA -0.075 4.095 4.170 0.001 0.000 0.245 94 I C 2.853 178.834 176.117 -0.227 0.000 1.102 94 I CA 0.938 61.996 61.300 -0.403 0.000 1.385 94 I CB -1.591 36.067 38.000 -0.570 0.000 1.064 94 I HN 0.162 nan 8.210 nan 0.000 0.414 95 A N 0.738 123.406 122.820 -0.254 0.000 1.883 95 A HA -0.254 4.067 4.320 0.001 0.000 0.217 95 A C 2.567 179.847 177.584 -0.507 0.000 1.186 95 A CA 1.924 53.715 52.037 -0.410 0.000 0.624 95 A CB -0.719 18.099 19.000 -0.302 0.000 0.822 95 A HN 0.358 nan 8.150 nan 0.000 0.444 96 R N -1.022 119.351 120.500 -0.212 0.000 2.081 96 R HA -0.215 4.126 4.340 0.001 0.000 0.235 96 R C 2.374 178.676 176.300 0.002 0.000 1.131 96 R CA 1.967 58.029 56.100 -0.063 0.000 0.960 96 R CB -0.267 30.024 30.300 -0.015 0.000 0.856 96 R HN 0.531 nan 8.270 nan 0.000 0.436 97 Q N -0.380 119.425 119.800 0.007 0.000 2.046 97 Q HA -0.203 4.138 4.340 0.001 0.000 0.200 97 Q C 1.735 177.854 176.000 0.197 0.000 0.975 97 Q CA 1.802 57.668 55.803 0.105 0.000 0.836 97 Q CB -0.572 28.234 28.738 0.113 0.000 0.896 97 Q HN 0.468 nan 8.270 nan 0.000 0.428 98 Y N -0.280 120.024 120.300 0.007 0.000 2.181 98 Y HA -0.217 4.333 4.550 0.001 0.000 0.288 98 Y C 1.548 177.612 175.900 0.274 0.000 1.146 98 Y CA 1.498 59.645 58.100 0.078 0.000 1.164 98 Y CB -0.433 38.004 38.460 -0.038 0.000 0.982 98 Y HN 0.139 nan 8.280 nan 0.000 0.515 99 F N -0.264 119.765 119.950 0.131 0.000 2.134 99 F HA -0.247 4.281 4.527 0.001 0.000 0.299 99 F C 2.410 178.368 175.800 0.263 0.000 1.097 99 F CA 0.718 58.856 58.000 0.230 0.000 1.264 99 F CB -1.138 38.046 39.000 0.307 0.000 1.001 99 F HN 0.088 nan 8.300 nan 0.000 0.479 100 I N 0.066 120.809 120.570 0.289 0.000 2.286 100 I HA -0.203 3.967 4.170 0.001 0.000 0.245 100 I C 1.945 178.155 176.117 0.154 0.000 1.104 100 I CA 1.262 62.626 61.300 0.107 0.000 1.397 100 I CB -1.144 36.847 38.000 -0.016 0.000 1.072 100 I HN 0.065 nan 8.210 nan 0.000 0.417 101 D N 1.307 121.855 120.400 0.247 0.000 2.144 101 D HA -0.112 4.529 4.640 0.001 0.000 0.199 101 D C 2.265 178.731 176.300 0.278 0.000 0.984 101 D CA 1.450 55.654 54.000 0.339 0.000 0.834 101 D CB -0.113 40.919 40.800 0.386 0.000 0.955 101 D HN 0.270 nan 8.370 nan 0.000 0.465 102 A N 0.271 123.192 122.820 0.167 0.000 1.908 102 A HA -0.178 4.142 4.320 0.001 0.000 0.218 102 A C 2.154 179.949 177.584 0.351 0.000 1.181 102 A CA 1.440 53.534 52.037 0.096 0.000 0.627 102 A CB -1.165 17.648 19.000 -0.312 0.000 0.818 102 A HN 0.397 nan 8.150 nan 0.000 0.445 103 W N 0.006 121.487 121.300 0.303 0.000 2.381 103 W HA -0.137 4.525 4.660 0.003 0.000 0.301 103 W C 2.194 178.731 176.519 0.029 0.000 1.205 103 W CA 1.994 59.452 57.345 0.189 0.000 1.285 103 W CB -0.532 28.882 29.460 -0.077 0.000 1.133 103 W HN 0.585 nan 8.180 nan 0.000 0.521 104 H N -1.375 117.749 119.070 0.089 0.000 2.352 104 H HA -0.221 4.335 4.556 0.000 0.000 0.299 104 H C 2.207 177.412 175.328 -0.204 0.000 1.097 104 H CA 1.911 57.797 56.048 -0.270 0.000 1.311 104 H CB -0.279 29.577 29.762 0.157 0.000 1.377 104 H HN -0.032 nan 8.280 nan 0.000 0.504 105 V N 0.863 120.878 119.914 0.168 0.000 2.255 105 V HA -0.322 3.799 4.120 0.001 0.000 0.247 105 V C 2.684 178.798 176.094 0.033 0.000 1.051 105 V CA 1.763 64.143 62.300 0.134 0.000 1.018 105 V CB -0.945 30.962 31.823 0.141 0.000 0.641 105 V HN 0.567 nan 8.190 nan 0.000 0.445 106 A N -0.324 122.492 122.820 -0.006 0.000 1.883 106 A HA -0.239 4.081 4.320 0.001 0.000 0.217 106 A C 2.175 179.654 177.584 -0.175 0.000 1.186 106 A CA 2.421 54.428 52.037 -0.051 0.000 0.624 106 A CB -0.629 18.378 19.000 0.012 0.000 0.822 106 A HN 0.485 nan 8.150 nan 0.000 0.444 107 L N -1.635 119.331 121.223 -0.429 0.000 1.988 107 L HA -0.007 4.334 4.340 0.001 0.000 0.207 107 L C 2.174 178.877 176.870 -0.279 0.000 1.071 107 L CA 2.020 56.525 54.840 -0.559 0.000 0.744 107 L CB -0.802 40.558 42.059 -1.164 0.000 0.893 107 L HN 0.292 nan 8.230 nan 0.000 0.433 108 F N 0.104 119.995 119.950 -0.099 0.000 2.216 108 F HA -0.139 4.388 4.527 -0.001 0.000 0.300 108 F C 2.495 178.286 175.800 -0.014 0.000 1.085 108 F CA 1.416 59.399 58.000 -0.029 0.000 1.326 108 F CB -1.863 37.129 39.000 -0.012 0.000 1.027 108 F HN 0.085 nan 8.300 nan 0.000 0.497 109 T N -0.243 114.393 114.554 0.137 0.000 2.699 109 T HA -0.206 4.144 4.350 0.001 0.000 0.268 109 T C 2.211 176.947 174.700 0.060 0.000 1.036 109 T CA 1.476 63.625 62.100 0.082 0.000 1.147 109 T CB -0.155 68.743 68.868 0.049 0.000 0.862 109 T HN 0.211 nan 8.240 nan 0.000 0.446 110 R N -0.156 120.365 120.500 0.035 0.000 2.173 110 R HA 0.180 4.520 4.340 0.001 0.000 0.208 110 R C 2.134 178.466 176.300 0.053 0.000 1.035 110 R CA 0.356 56.473 56.100 0.028 0.000 1.004 110 R CB -0.326 29.975 30.300 0.001 0.000 0.917 110 R HN 0.231 nan 8.270 nan 0.000 0.462 111 L N 1.620 122.898 121.223 0.091 0.000 2.376 111 L HA -0.045 4.295 4.340 0.001 0.000 0.219 111 L C 2.090 179.040 176.870 0.134 0.000 1.133 111 L CA 1.302 56.228 54.840 0.144 0.000 0.816 111 L CB -0.226 41.978 42.059 0.242 0.000 0.933 111 L HN 0.142 nan 8.230 nan 0.000 0.449 112 M N -2.592 117.074 119.600 0.109 0.000 2.659 112 M HA 0.154 4.635 4.480 0.001 0.000 0.243 112 M C 1.281 177.607 176.300 0.042 0.000 1.111 112 M CA 1.411 56.749 55.300 0.065 0.000 1.070 112 M CB -0.831 31.797 32.600 0.046 0.000 1.525 112 M HN 0.174 nan 8.290 nan 0.000 0.517 113 E N 1.255 121.482 120.200 0.045 0.000 2.465 113 E HA 0.225 4.576 4.350 0.001 0.000 0.195 113 E C 0.663 177.281 176.600 0.030 0.000 1.028 113 E CA 0.350 56.768 56.400 0.030 0.000 0.899 113 E CB -0.138 29.576 29.700 0.024 0.000 1.032 113 E HN 0.585 nan 8.360 nan 0.000 0.468 114 S N -0.220 115.507 115.700 0.045 0.000 2.568 114 S HA 0.107 4.577 4.470 0.001 0.000 0.282 114 S C 1.098 175.717 174.600 0.032 0.000 1.338 114 S CA -0.210 58.018 58.200 0.045 0.000 1.045 114 S CB 0.702 63.951 63.200 0.081 0.000 0.873 114 S HN 0.532 nan 8.310 nan 0.000 0.516 115 R N 1.500 122.014 120.500 0.023 0.000 2.313 115 R HA 0.066 4.407 4.340 0.001 0.000 0.199 115 R C -0.299 176.019 176.300 0.031 0.000 0.958 115 R CA 0.362 56.474 56.100 0.019 0.000 1.047 115 R CB -0.065 30.241 30.300 0.011 0.000 0.955 115 R HN 0.633 nan 8.270 nan 0.000 0.481 116 D N 0.707 121.137 120.400 0.049 0.000 2.347 116 D HA 0.087 4.727 4.640 0.001 0.000 0.235 116 D C -1.445 174.879 176.300 0.041 0.000 1.149 116 D CA -2.345 51.698 54.000 0.073 0.000 0.850 116 D CB 1.418 42.301 40.800 0.139 0.000 1.061 116 D HN -0.157 nan 8.370 nan 0.000 0.487 117 P HA -0.211 nan 4.420 nan 0.000 0.215 117 P C 1.018 178.262 177.300 -0.093 0.000 1.153 117 P CA 1.230 64.312 63.100 -0.031 0.000 0.853 117 P CB 0.398 32.080 31.700 -0.029 0.000 0.788 118 Q N -0.570 119.122 119.800 -0.179 0.000 2.079 118 Q HA -0.016 4.325 4.340 0.001 0.000 0.200 118 Q C 2.448 178.256 176.000 -0.319 0.000 0.974 118 Q CA 1.049 56.606 55.803 -0.411 0.000 0.840 118 Q CB -1.005 27.133 28.738 -0.999 0.000 0.898 118 Q HN 0.218 nan 8.270 nan 0.000 0.430 119 L N -0.404 120.756 121.223 -0.104 0.000 2.056 119 L HA -0.164 4.176 4.340 0.001 0.000 0.207 119 L C 2.202 179.118 176.870 0.077 0.000 1.078 119 L CA 1.019 55.928 54.840 0.116 0.000 0.749 119 L CB -0.543 41.685 42.059 0.283 0.000 0.901 119 L HN 0.268 nan 8.230 nan 0.000 0.433 120 A N -0.154 122.685 122.820 0.030 0.000 1.902 120 A HA -0.193 4.128 4.320 0.001 0.000 0.217 120 A C 2.467 180.030 177.584 -0.036 0.000 1.181 120 A CA 1.792 53.840 52.037 0.017 0.000 0.623 120 A CB -0.627 18.378 19.000 0.007 0.000 0.818 120 A HN 0.437 nan 8.150 nan 0.000 0.443 121 A N -0.074 122.693 122.820 -0.088 0.000 1.873 121 A HA -0.020 4.301 4.320 0.001 0.000 0.215 121 A C 2.106 179.583 177.584 -0.179 0.000 1.186 121 A CA 1.380 53.342 52.037 -0.124 0.000 0.616 121 A CB -0.619 18.297 19.000 -0.141 0.000 0.823 121 A HN 0.479 nan 8.150 nan 0.000 0.442 122 I N 0.108 120.536 120.570 -0.236 0.000 2.208 122 I HA -0.270 3.901 4.170 0.001 0.000 0.245 122 I C 2.623 178.509 176.117 -0.385 0.000 1.097 122 I CA 1.631 62.701 61.300 -0.383 0.000 1.363 122 I CB -0.325 37.326 38.000 -0.581 0.000 1.051 122 I HN 0.225 nan 8.210 nan 0.000 0.413 123 S N 0.633 116.214 115.700 -0.199 0.000 2.383 123 S HA -0.105 4.365 4.470 0.001 0.000 0.227 123 S C 2.237 176.731 174.600 -0.177 0.000 1.026 123 S CA 1.171 59.272 58.200 -0.165 0.000 0.981 123 S CB -0.312 62.974 63.200 0.144 0.000 0.818 123 S HN 0.549 nan 8.310 nan 0.000 0.472 124 A N 1.836 124.585 122.820 -0.119 0.000 1.930 124 A HA -0.092 4.229 4.320 0.001 0.000 0.217 124 A C 2.056 179.563 177.584 -0.128 0.000 1.175 124 A CA 1.260 53.244 52.037 -0.089 0.000 0.627 124 A CB -0.327 18.635 19.000 -0.064 0.000 0.815 124 A HN 0.425 nan 8.150 nan 0.000 0.443 125 K N -0.352 119.936 120.400 -0.187 0.000 2.025 125 K HA -0.000 4.320 4.320 0.001 0.000 0.207 125 K C 2.328 178.780 176.600 -0.246 0.000 1.049 125 K CA 1.070 57.240 56.287 -0.195 0.000 0.933 125 K CB -0.298 32.075 32.500 -0.213 0.000 0.714 125 K HN 0.412 nan 8.250 nan 0.000 0.438 126 A N 1.498 124.071 122.820 -0.412 0.000 1.930 126 A HA -0.149 4.172 4.320 0.001 0.000 0.217 126 A C 2.104 179.482 177.584 -0.344 0.000 1.175 126 A CA 1.066 52.769 52.037 -0.557 0.000 0.627 126 A CB -0.445 17.807 19.000 -1.248 0.000 0.815 126 A HN 0.269 nan 8.150 nan 0.000 0.443 127 I N -0.057 120.387 120.570 -0.209 0.000 2.264 127 I HA -0.231 3.939 4.170 0.001 0.000 0.248 127 I C 2.082 178.218 176.117 0.032 0.000 1.111 127 I CA 1.737 63.062 61.300 0.041 0.000 1.382 127 I CB -0.247 37.812 38.000 0.098 0.000 1.060 127 I HN 0.272 nan 8.210 nan 0.000 0.418 128 K N 0.166 120.562 120.400 -0.005 0.000 2.057 128 K HA -0.179 4.141 4.320 0.001 0.000 0.207 128 K C 2.007 178.675 176.600 0.113 0.000 1.049 128 K CA 1.903 58.228 56.287 0.063 0.000 0.931 128 K CB -0.240 32.285 32.500 0.042 0.000 0.714 128 K HN 0.456 nan 8.250 nan 0.000 0.440 129 E N 0.652 120.822 120.200 -0.050 0.000 2.072 129 E HA -0.149 4.201 4.350 0.001 0.000 0.191 129 E C 2.100 178.409 176.600 -0.484 0.000 0.985 129 E CA 0.961 57.234 56.400 -0.211 0.000 0.801 129 E CB -0.128 29.436 29.700 -0.227 0.000 0.750 129 E HN 0.318 nan 8.360 nan 0.000 0.452 130 A N 1.635 124.303 122.820 -0.252 0.000 1.940 130 A HA -0.227 4.093 4.320 0.001 0.000 0.219 130 A C 2.050 179.675 177.584 0.068 0.000 1.176 130 A CA 1.378 53.383 52.037 -0.054 0.000 0.631 130 A CB -0.436 18.742 19.000 0.297 0.000 0.814 130 A HN 0.088 nan 8.150 nan 0.000 0.446 131 R N -1.956 118.594 120.500 0.083 0.000 2.081 131 R HA -0.164 4.176 4.340 0.001 0.000 0.235 131 R C 2.025 178.376 176.300 0.085 0.000 1.131 131 R CA 1.806 57.957 56.100 0.085 0.000 0.960 131 R CB -0.540 29.781 30.300 0.035 0.000 0.856 131 R HN 0.690 nan 8.270 nan 0.000 0.436 132 Y N 0.167 120.480 120.300 0.022 0.000 2.128 132 Y HA -0.255 4.295 4.550 0.000 0.000 0.284 132 Y C 2.384 178.442 175.900 0.262 0.000 1.154 132 Y CA 1.893 60.059 58.100 0.109 0.000 1.149 132 Y CB -0.445 38.066 38.460 0.084 0.000 0.976 132 Y HN 0.272 nan 8.280 nan 0.000 0.505 133 H N -1.383 117.898 119.070 0.352 0.000 2.352 133 H HA -0.213 4.344 4.556 0.001 0.000 0.299 133 H C 2.105 177.656 175.328 0.371 0.000 1.097 133 H CA 1.049 57.296 56.048 0.332 0.000 1.311 133 H CB -0.260 29.683 29.762 0.302 0.000 1.377 133 H HN 0.226 nan 8.280 nan 0.000 0.504 134 L N 1.414 122.893 121.223 0.426 0.000 2.046 134 L HA -0.148 4.193 4.340 0.001 0.000 0.208 134 L C 2.290 179.341 176.870 0.301 0.000 1.077 134 L CA 1.435 56.489 54.840 0.357 0.000 0.747 134 L CB -0.356 41.862 42.059 0.265 0.000 0.896 134 L HN 0.063 nan 8.230 nan 0.000 0.432 135 R N -1.486 119.154 120.500 0.234 0.000 2.091 135 R HA -0.216 4.124 4.340 0.001 0.000 0.238 135 R C 2.284 178.697 176.300 0.188 0.000 1.136 135 R CA 1.955 58.148 56.100 0.155 0.000 0.959 135 R CB -0.753 29.595 30.300 0.080 0.000 0.856 135 R HN 0.426 nan 8.270 nan 0.000 0.437 136 F N 1.698 121.747 119.950 0.165 0.000 2.075 136 F HA -0.241 4.286 4.527 0.000 0.000 0.297 136 F C 2.591 178.528 175.800 0.227 0.000 1.113 136 F CA 1.898 60.016 58.000 0.197 0.000 1.218 136 F CB -0.414 38.741 39.000 0.258 0.000 0.984 136 F HN -0.013 nan 8.300 nan 0.000 0.472 137 S N 0.420 116.287 115.700 0.278 0.000 2.368 137 S HA -0.223 4.248 4.470 0.001 0.000 0.224 137 S C 2.242 176.809 174.600 -0.055 0.000 1.029 137 S CA 1.054 59.330 58.200 0.126 0.000 0.988 137 S CB -0.839 62.569 63.200 0.346 0.000 0.838 137 S HN 0.547 nan 8.310 nan 0.000 0.462 138 R N 1.556 122.054 120.500 -0.003 0.000 2.081 138 R HA -0.002 4.338 4.340 0.001 0.000 0.235 138 R C 2.501 178.656 176.300 -0.243 0.000 1.131 138 R CA 1.440 57.379 56.100 -0.269 0.000 0.960 138 R CB -1.134 29.149 30.300 -0.029 0.000 0.856 138 R HN 0.528 nan 8.270 nan 0.000 0.436 139 G N -0.156 108.529 108.800 -0.191 0.000 2.440 139 G HA2 -0.282 3.678 3.960 0.001 0.000 0.218 139 G HA3 -0.282 3.678 3.960 0.001 0.000 0.218 139 G C 0.993 175.660 174.900 -0.388 0.000 1.154 139 G CA 0.780 45.705 45.100 -0.292 0.000 0.767 139 G HN 0.488 nan 8.290 nan 0.000 0.552 140 W N -0.070 121.020 121.300 -0.351 0.000 2.436 140 W HA 0.169 4.829 4.660 0.000 0.000 0.284 140 W C 2.394 178.750 176.519 -0.271 0.000 1.225 140 W CA 0.082 57.233 57.345 -0.323 0.000 1.271 140 W CB -0.152 29.023 29.460 -0.475 0.000 1.114 140 W HN 0.201 nan 8.180 nan 0.000 0.559 141 L N 1.040 122.190 121.223 -0.121 0.000 2.012 141 L HA -0.228 4.113 4.340 0.001 0.000 0.210 141 L C 1.990 178.783 176.870 -0.130 0.000 1.073 141 L CA 2.131 56.855 54.840 -0.193 0.000 0.748 141 L CB -0.837 40.952 42.059 -0.449 0.000 0.891 141 L HN 0.010 nan 8.230 nan 0.000 0.431 142 E N -0.853 119.251 120.200 -0.159 0.000 2.072 142 E HA -0.194 4.156 4.350 0.001 0.000 0.191 142 E C 2.312 178.862 176.600 -0.084 0.000 0.985 142 E CA 1.086 57.413 56.400 -0.122 0.000 0.801 142 E CB -0.136 29.480 29.700 -0.139 0.000 0.750 142 E HN 0.473 nan 8.360 nan 0.000 0.452 143 R N 0.286 120.728 120.500 -0.097 0.000 2.092 143 R HA -0.063 4.277 4.340 0.001 0.000 0.231 143 R C 2.354 178.699 176.300 0.076 0.000 1.119 143 R CA 0.847 56.910 56.100 -0.061 0.000 0.970 143 R CB -0.103 30.060 30.300 -0.227 0.000 0.864 143 R HN 0.195 nan 8.270 nan 0.000 0.440 144 L N -1.242 120.062 121.223 0.136 0.000 2.084 144 L HA 0.047 4.387 4.340 0.001 0.000 0.202 144 L C 2.576 179.478 176.870 0.055 0.000 1.074 144 L CA 1.108 56.029 54.840 0.135 0.000 0.757 144 L CB -0.787 41.361 42.059 0.147 0.000 0.918 144 L HN 0.293 nan 8.230 nan 0.000 0.444 145 G N -0.080 108.729 108.800 0.016 0.000 2.440 145 G HA2 -0.302 3.659 3.960 0.001 0.000 0.218 145 G HA3 -0.302 3.659 3.960 0.001 0.000 0.218 145 G C 1.075 175.973 174.900 -0.003 0.000 1.154 145 G CA 0.781 45.880 45.100 -0.002 0.000 0.767 145 G HN 0.294 nan 8.290 nan 0.000 0.552 146 N N 0.355 119.049 118.700 -0.009 0.000 2.538 146 N HA 0.316 5.056 4.740 0.001 0.000 0.291 146 N C 1.052 176.559 175.510 -0.004 0.000 1.323 146 N CA 0.446 53.488 53.050 -0.013 0.000 0.934 146 N CB 0.267 38.737 38.487 -0.028 0.000 1.255 146 N HN 0.167 nan 8.380 nan 0.000 0.509 147 G N -0.974 107.835 108.800 0.015 0.000 2.754 147 G HA2 0.142 4.103 3.960 0.001 0.000 0.210 147 G HA3 0.142 4.103 3.960 0.001 0.000 0.210 147 G C 0.207 175.121 174.900 0.023 0.000 2.092 147 G CA 0.370 45.485 45.100 0.026 0.000 0.766 147 G HN 0.387 nan 8.290 nan 0.000 0.745 148 T N -1.498 113.075 114.554 0.031 0.000 2.923 148 T HA 0.396 4.746 4.350 0.001 0.000 0.281 148 T C 0.561 175.274 174.700 0.021 0.000 0.995 148 T CA -0.085 62.029 62.100 0.025 0.000 0.985 148 T CB 1.670 70.555 68.868 0.029 0.000 1.114 148 T HN 0.059 nan 8.240 nan 0.000 0.548 149 D N 0.236 120.646 120.400 0.017 0.000 2.092 149 D HA -0.110 4.531 4.640 0.001 0.000 0.193 149 D C 2.337 178.648 176.300 0.019 0.000 0.994 149 D CA 0.918 54.926 54.000 0.014 0.000 0.828 149 D CB -0.627 40.180 40.800 0.011 0.000 0.963 149 D HN 0.338 nan 8.370 nan 0.000 0.450 150 V N 1.527 121.455 119.914 0.023 0.000 2.252 150 V HA -0.291 3.830 4.120 0.001 0.000 0.249 150 V C 2.705 178.821 176.094 0.035 0.000 1.056 150 V CA 2.360 64.677 62.300 0.028 0.000 1.022 150 V CB -0.881 30.960 31.823 0.029 0.000 0.641 150 V HN 0.296 nan 8.190 nan 0.000 0.445 151 S N 0.668 116.394 115.700 0.043 0.000 2.383 151 S HA -0.088 4.382 4.470 0.001 0.000 0.227 151 S C 2.114 176.740 174.600 0.044 0.000 1.026 151 S CA 1.362 59.596 58.200 0.055 0.000 0.981 151 S CB -0.970 62.275 63.200 0.076 0.000 0.818 151 S HN 0.564 nan 8.310 nan 0.000 0.472 152 G N 1.349 110.168 108.800 0.031 0.000 2.446 152 G HA2 -0.270 3.690 3.960 0.001 0.000 0.217 152 G HA3 -0.270 3.690 3.960 0.001 0.000 0.217 152 G C 1.485 176.395 174.900 0.018 0.000 1.168 152 G CA 0.962 46.074 45.100 0.020 0.000 0.771 152 G HN 0.647 nan 8.290 nan 0.000 0.551 153 Q N 0.219 120.031 119.800 0.020 0.000 2.050 153 Q HA -0.092 4.248 4.340 0.001 0.000 0.202 153 Q C 2.495 178.511 176.000 0.027 0.000 0.980 153 Q CA 1.556 57.372 55.803 0.020 0.000 0.840 153 Q CB -0.154 28.596 28.738 0.020 0.000 0.898 153 Q HN 0.434 nan 8.270 nan 0.000 0.424 154 K N -0.229 120.191 120.400 0.034 0.000 2.103 154 K HA -0.184 4.137 4.320 0.001 0.000 0.207 154 K C 2.064 178.685 176.600 0.035 0.000 1.048 154 K CA 1.533 57.844 56.287 0.040 0.000 0.930 154 K CB -0.154 32.376 32.500 0.050 0.000 0.716 154 K HN 0.240 nan 8.250 nan 0.000 0.444 155 M N 1.256 120.873 119.600 0.028 0.000 2.132 155 M HA -0.165 4.316 4.480 0.001 0.000 0.263 155 M C 2.173 178.489 176.300 0.027 0.000 1.065 155 M CA 1.644 56.953 55.300 0.014 0.000 1.122 155 M CB -0.199 32.405 32.600 0.006 0.000 1.365 155 M HN -0.034 nan 8.290 nan 0.000 0.411 156 Q N 0.166 119.982 119.800 0.026 0.000 2.030 156 Q HA -0.229 4.112 4.340 0.001 0.000 0.204 156 Q C 1.997 178.026 176.000 0.048 0.000 0.986 156 Q CA 2.355 58.175 55.803 0.028 0.000 0.843 156 Q CB -0.394 28.349 28.738 0.009 0.000 0.904 156 Q HN 0.689 nan 8.270 nan 0.000 0.420 157 Q N -0.694 119.134 119.800 0.046 0.000 2.096 157 Q HA -0.169 4.171 4.340 0.001 0.000 0.204 157 Q C 2.070 178.122 176.000 0.086 0.000 0.982 157 Q CA 1.452 57.291 55.803 0.060 0.000 0.850 157 Q CB -0.357 28.411 28.738 0.051 0.000 0.901 157 Q HN 0.524 nan 8.270 nan 0.000 0.422 158 A N 0.933 123.798 122.820 0.075 0.000 1.883 158 A HA -0.208 4.112 4.320 0.001 0.000 0.217 158 A C 2.046 179.717 177.584 0.145 0.000 1.186 158 A CA 1.330 53.415 52.037 0.080 0.000 0.624 158 A CB -0.693 18.321 19.000 0.024 0.000 0.822 158 A HN 0.324 nan 8.150 nan 0.000 0.444 159 I N -0.004 120.667 120.570 0.168 0.000 2.179 159 I HA -0.279 3.891 4.170 0.001 0.000 0.242 159 I C 2.119 178.484 176.117 0.413 0.000 1.088 159 I CA 1.382 62.893 61.300 0.351 0.000 1.357 159 I CB -0.449 37.731 38.000 0.300 0.000 1.051 159 I HN 0.311 nan 8.210 nan 0.000 0.409 160 N N 0.871 119.706 118.700 0.225 0.000 2.120 160 N HA -0.222 4.518 4.740 0.001 0.000 0.188 160 N C 1.736 177.389 175.510 0.238 0.000 1.024 160 N CA 1.186 54.345 53.050 0.182 0.000 0.852 160 N CB -0.350 38.190 38.487 0.088 0.000 1.003 160 N HN 0.333 nan 8.380 nan 0.000 0.424 161 K N 0.511 121.043 120.400 0.220 0.000 2.148 161 K HA 0.039 4.360 4.320 0.001 0.000 0.204 161 K C 1.506 178.278 176.600 0.287 0.000 1.050 161 K CA 0.698 57.110 56.287 0.210 0.000 0.942 161 K CB 0.071 32.673 32.500 0.170 0.000 0.724 161 K HN 0.143 nan 8.250 nan 0.000 0.446 162 L N -0.472 120.984 121.223 0.388 0.000 2.513 162 L HA 0.005 4.345 4.340 0.001 0.000 0.222 162 L C 2.006 179.164 176.870 0.480 0.000 1.096 162 L CA -0.258 54.880 54.840 0.498 0.000 0.857 162 L CB -0.210 42.159 42.059 0.517 0.000 1.026 162 L HN 0.389 nan 8.230 nan 0.000 0.469 163 W N 2.737 124.176 121.300 0.232 0.000 2.321 163 W HA -0.284 4.377 4.660 0.001 0.000 0.306 163 W C 2.480 178.953 176.519 -0.076 0.000 1.217 163 W CA 2.195 59.597 57.345 0.094 0.000 1.257 163 W CB -0.047 29.468 29.460 0.092 0.000 1.145 163 W HN 0.294 nan 8.180 nan 0.000 0.509 164 R N -0.616 119.805 120.500 -0.133 0.000 2.193 164 R HA -0.188 4.152 4.340 0.001 0.000 0.229 164 R C 1.732 177.617 176.300 -0.692 0.000 1.110 164 R CA 1.664 57.453 56.100 -0.517 0.000 0.988 164 R CB -1.521 28.275 30.300 -0.841 0.000 0.871 164 R HN 0.109 nan 8.270 nan 0.000 0.458 165 F N 2.183 121.961 119.950 -0.286 0.000 2.780 165 F HA 0.053 4.580 4.527 0.000 0.000 0.299 165 F C 2.291 177.822 175.800 -0.447 0.000 1.146 165 F CA 1.155 58.967 58.000 -0.314 0.000 1.428 165 F CB -0.131 38.749 39.000 -0.200 0.000 1.115 165 F HN 0.148 nan 8.300 nan 0.000 0.583 166 T N -2.724 111.550 114.554 -0.466 0.000 3.035 166 T HA 0.017 4.367 4.350 0.001 0.000 0.268 166 T C 2.210 176.488 174.700 -0.704 0.000 1.109 166 T CA 0.750 62.388 62.100 -0.770 0.000 1.119 166 T CB -0.429 67.736 68.868 -1.172 0.000 0.900 166 T HN 0.177 nan 8.240 nan 0.000 0.503 167 A N 1.915 124.460 122.820 -0.458 0.000 1.940 167 A HA -0.136 4.184 4.320 0.001 0.000 0.219 167 A C 2.270 179.655 177.584 -0.331 0.000 1.176 167 A CA 1.779 53.650 52.037 -0.276 0.000 0.631 167 A CB -0.838 18.052 19.000 -0.183 0.000 0.814 167 A HN 0.654 nan 8.150 nan 0.000 0.446 168 E N -0.251 119.711 120.200 -0.397 0.000 2.268 168 E HA -0.094 4.257 4.350 0.001 0.000 0.195 168 E C 1.695 177.930 176.600 -0.608 0.000 0.995 168 E CA 0.463 56.628 56.400 -0.392 0.000 0.836 168 E CB -0.203 29.301 29.700 -0.326 0.000 0.763 168 E HN 0.689 nan 8.360 nan 0.000 0.491 169 L N -0.337 120.272 121.223 -1.023 0.000 2.191 169 L HA -0.135 4.205 4.340 0.001 0.000 0.212 169 L C 0.980 177.145 176.870 -1.176 0.000 1.103 169 L CA 0.859 54.773 54.840 -1.544 0.000 0.769 169 L CB -0.114 40.520 42.059 -2.375 0.000 0.908 169 L HN 0.203 nan 8.230 nan 0.000 0.438 170 F N -1.926 117.878 119.950 -0.242 0.000 2.724 170 F HA 0.214 4.741 4.527 -0.000 0.000 0.310 170 F C 0.517 176.271 175.800 -0.077 0.000 1.107 170 F CA -1.487 56.449 58.000 -0.108 0.000 1.218 170 F CB -0.329 38.586 39.000 -0.141 0.000 1.042 170 F HN -0.112 nan 8.300 nan 0.000 0.540 171 D N 1.984 122.360 120.400 -0.040 0.000 2.348 171 D HA 0.472 5.113 4.640 0.001 0.000 0.253 171 D C -0.179 176.126 176.300 0.008 0.000 1.161 171 D CA 0.094 54.079 54.000 -0.026 0.000 0.876 171 D CB 0.989 41.737 40.800 -0.086 0.000 1.160 171 D HN 0.219 nan 8.370 nan 0.000 0.459 172 A N 3.910 126.746 122.820 0.027 0.000 2.318 172 A HA 0.545 4.866 4.320 0.001 0.000 0.324 172 A C -0.632 176.966 177.584 0.022 0.000 1.170 172 A CA -0.852 51.207 52.037 0.037 0.000 0.810 172 A CB 1.005 20.032 19.000 0.045 0.000 1.198 172 A HN 0.761 nan 8.150 nan 0.000 0.484 173 D N 0.575 120.991 120.400 0.026 0.000 2.616 173 D HA 0.278 4.918 4.640 0.001 0.000 0.260 173 D C 0.987 177.297 176.300 0.018 0.000 1.158 173 D CA -0.069 53.942 54.000 0.017 0.000 1.085 173 D CB 0.239 41.046 40.800 0.012 0.000 1.222 173 D HN 0.528 nan 8.370 nan 0.000 0.626 174 E N -0.117 120.089 120.200 0.011 0.000 2.153 174 E HA -0.146 4.204 4.350 0.001 0.000 0.194 174 E C 2.008 178.610 176.600 0.004 0.000 0.988 174 E CA 0.808 57.211 56.400 0.005 0.000 0.811 174 E CB -0.420 29.281 29.700 0.002 0.000 0.746 174 E HN 0.523 nan 8.360 nan 0.000 0.466 175 I N 2.420 123.000 120.570 0.016 0.000 2.142 175 I HA -0.273 3.897 4.170 0.001 0.000 0.240 175 I C 2.178 178.295 176.117 -0.000 0.000 1.078 175 I CA 1.607 62.920 61.300 0.021 0.000 1.343 175 I CB -0.432 37.604 38.000 0.061 0.000 1.046 175 I HN 0.010 nan 8.210 nan 0.000 0.405 176 D N 1.042 121.468 120.400 0.043 0.000 2.106 176 D HA -0.204 4.437 4.640 0.001 0.000 0.191 176 D C 2.238 178.516 176.300 -0.038 0.000 0.997 176 D CA 1.724 55.738 54.000 0.024 0.000 0.834 176 D CB -0.269 40.584 40.800 0.088 0.000 0.956 176 D HN 0.363 nan 8.370 nan 0.000 0.448 177 I N 1.227 121.789 120.570 -0.014 0.000 2.202 177 I HA -0.218 3.952 4.170 0.001 0.000 0.242 177 I C 2.622 178.717 176.117 -0.036 0.000 1.091 177 I CA 1.000 62.288 61.300 -0.019 0.000 1.368 177 I CB -0.216 37.781 38.000 -0.005 0.000 1.058 177 I HN -0.089 nan 8.210 nan 0.000 0.410 178 A N 0.818 123.616 122.820 -0.037 0.000 1.883 178 A HA -0.174 4.146 4.320 0.001 0.000 0.217 178 A C 2.288 179.833 177.584 -0.065 0.000 1.186 178 A CA 1.561 53.574 52.037 -0.040 0.000 0.624 178 A CB -0.921 18.061 19.000 -0.030 0.000 0.822 178 A HN 0.391 nan 8.150 nan 0.000 0.444 179 L N -0.706 120.453 121.223 -0.107 0.000 2.156 179 L HA -0.108 4.233 4.340 0.001 0.000 0.208 179 L C 2.881 179.659 176.870 -0.152 0.000 1.095 179 L CA 1.297 56.041 54.840 -0.160 0.000 0.770 179 L CB -0.296 41.584 42.059 -0.298 0.000 0.914 179 L HN 0.518 nan 8.230 nan 0.000 0.439 180 S N -0.078 115.542 115.700 -0.134 0.000 2.383 180 S HA -0.181 4.290 4.470 0.001 0.000 0.227 180 S C 1.774 176.342 174.600 -0.054 0.000 1.026 180 S CA 1.224 59.370 58.200 -0.090 0.000 0.981 180 S CB -0.066 63.097 63.200 -0.061 0.000 0.818 180 S HN 0.452 nan 8.310 nan 0.000 0.472 181 E N 0.275 120.448 120.200 -0.046 0.000 2.274 181 E HA -0.057 4.293 4.350 0.001 0.000 0.194 181 E C 1.605 178.188 176.600 -0.029 0.000 0.996 181 E CA 0.860 57.242 56.400 -0.030 0.000 0.840 181 E CB -0.009 29.677 29.700 -0.024 0.000 0.772 181 E HN 0.666 nan 8.360 nan 0.000 0.491 182 E N -0.436 119.741 120.200 -0.038 0.000 2.489 182 E HA 0.049 4.399 4.350 0.001 0.000 0.193 182 E C 0.824 177.407 176.600 -0.028 0.000 1.057 182 E CA 0.247 56.628 56.400 -0.031 0.000 0.866 182 E CB 0.488 30.167 29.700 -0.034 0.000 0.916 182 E HN 0.315 nan 8.360 nan 0.000 0.500 183 G N 1.157 109.937 108.800 -0.034 0.000 2.179 183 G HA2 -0.294 3.667 3.960 0.001 0.000 0.257 183 G HA3 -0.294 3.667 3.960 0.001 0.000 0.257 183 G C 0.690 175.573 174.900 -0.028 0.000 1.010 183 G CA 0.575 45.659 45.100 -0.026 0.000 0.736 183 G HN 0.344 nan 8.290 nan 0.000 0.513 184 I N -0.289 120.247 120.570 -0.057 0.000 2.947 184 I HA 0.391 4.561 4.170 0.001 0.000 0.263 184 I C 1.756 177.808 176.117 -0.108 0.000 1.130 184 I CA 0.921 62.186 61.300 -0.058 0.000 1.448 184 I CB 0.002 37.962 38.000 -0.065 0.000 1.222 184 I HN 0.385 nan 8.210 nan 0.000 0.453 185 A N 0.718 123.399 122.820 -0.233 0.000 2.288 185 A HA 0.669 4.990 4.320 0.001 0.000 0.328 185 A C -0.601 176.908 177.584 -0.124 0.000 1.123 185 A CA -0.341 51.480 52.037 -0.360 0.000 0.861 185 A CB 1.137 19.562 19.000 -0.959 0.000 1.272 185 A HN -0.077 nan 8.150 nan 0.000 0.490 186 V N 1.858 121.770 119.914 -0.005 0.000 2.407 186 V HA 0.185 4.305 4.120 0.001 0.000 0.278 186 V C -0.122 175.999 176.094 0.045 0.000 1.037 186 V CA -0.485 61.829 62.300 0.023 0.000 0.900 186 V CB 1.339 33.176 31.823 0.022 0.000 0.983 186 V HN 0.900 nan 8.190 nan 0.000 0.459 187 D N 7.384 127.799 120.400 0.025 0.000 2.346 187 D HA 0.143 4.783 4.640 0.001 0.000 0.260 187 D C -1.572 174.777 176.300 0.082 0.000 1.252 187 D CA -1.876 52.152 54.000 0.046 0.000 0.895 187 D CB 1.821 42.635 40.800 0.024 0.000 1.097 187 D HN 0.220 nan 8.370 nan 0.000 0.489 188 P HA -0.079 nan 4.420 nan 0.000 0.222 188 P C 1.152 178.595 177.300 0.239 0.000 1.147 188 P CA 0.840 64.052 63.100 0.187 0.000 0.790 188 P CB 0.226 32.039 31.700 0.189 0.000 0.780 189 R N -0.585 120.009 120.500 0.158 0.000 2.120 189 R HA -0.072 4.268 4.340 0.001 0.000 0.234 189 R C 1.986 178.331 176.300 0.075 0.000 1.123 189 R CA 1.917 58.093 56.100 0.127 0.000 0.975 189 R CB -1.231 29.109 30.300 0.067 0.000 0.866 189 R HN 0.323 nan 8.270 nan 0.000 0.446 190 T N -1.829 112.767 114.554 0.069 0.000 3.148 190 T HA 0.125 4.475 4.350 0.001 0.000 0.253 190 T C 1.549 176.277 174.700 0.045 0.000 1.134 190 T CA 0.294 62.414 62.100 0.034 0.000 1.051 190 T CB 0.014 68.896 68.868 0.023 0.000 0.959 190 T HN 0.116 nan 8.240 nan 0.000 0.525 191 L N -0.237 121.059 121.223 0.122 0.000 2.529 191 L HA 0.340 4.680 4.340 0.001 0.000 0.223 191 L C 2.940 179.901 176.870 0.152 0.000 1.113 191 L CA -0.001 54.943 54.840 0.173 0.000 0.861 191 L CB -0.336 41.879 42.059 0.260 0.000 1.012 191 L HN 0.207 nan 8.230 nan 0.000 0.461 192 R N 0.995 121.413 120.500 -0.137 0.000 2.073 192 R HA -0.196 4.144 4.340 0.001 0.000 0.234 192 R C 2.354 178.482 176.300 -0.287 0.000 1.134 192 R CA 1.641 57.339 56.100 -0.671 0.000 0.952 192 R CB -0.210 29.612 30.300 -0.796 0.000 0.850 192 R HN 0.309 nan 8.270 nan 0.000 0.433 193 A N 0.845 123.567 122.820 -0.162 0.000 1.873 193 A HA -0.191 4.129 4.320 0.001 0.000 0.218 193 A C 2.404 179.943 177.584 -0.076 0.000 1.193 193 A CA 2.093 54.061 52.037 -0.116 0.000 0.629 193 A CB -1.034 17.925 19.000 -0.068 0.000 0.826 193 A HN 0.579 nan 8.150 nan 0.000 0.447 194 A N -2.054 120.762 122.820 -0.008 0.000 1.902 194 A HA -0.146 4.175 4.320 0.001 0.000 0.217 194 A C 2.018 179.640 177.584 0.063 0.000 1.181 194 A CA 1.571 53.623 52.037 0.025 0.000 0.623 194 A CB -0.858 18.170 19.000 0.047 0.000 0.818 194 A HN 0.871 nan 8.150 nan 0.000 0.443 195 W N 0.766 122.036 121.300 -0.050 0.000 2.379 195 W HA -0.109 4.550 4.660 -0.001 0.000 0.307 195 W C 2.024 178.468 176.519 -0.123 0.000 1.200 195 W CA 1.806 59.159 57.345 0.013 0.000 1.297 195 W CB -0.052 29.569 29.460 0.268 0.000 1.140 195 W HN 0.445 nan 8.180 nan 0.000 0.507 196 E N 0.072 120.229 120.200 -0.071 0.000 2.077 196 E HA -0.224 4.127 4.350 0.001 0.000 0.193 196 E C 2.313 178.546 176.600 -0.613 0.000 0.989 196 E CA 1.296 57.282 56.400 -0.691 0.000 0.800 196 E CB -0.549 28.585 29.700 -0.943 0.000 0.746 196 E HN 0.335 nan 8.360 nan 0.000 0.452 197 A N 1.499 124.144 122.820 -0.292 0.000 1.883 197 A HA -0.280 4.040 4.320 0.001 0.000 0.217 197 A C 2.103 179.639 177.584 -0.079 0.000 1.186 197 A CA 1.951 53.908 52.037 -0.133 0.000 0.624 197 A CB -0.454 18.506 19.000 -0.067 0.000 0.822 197 A HN 0.195 nan 8.150 nan 0.000 0.444 198 E N -0.109 120.021 120.200 -0.116 0.000 2.015 198 E HA -0.109 4.242 4.350 0.001 0.000 0.191 198 E C 1.833 178.404 176.600 -0.047 0.000 0.991 198 E CA 1.884 58.239 56.400 -0.075 0.000 0.802 198 E CB -0.582 29.047 29.700 -0.118 0.000 0.759 198 E HN 0.198 nan 8.360 nan 0.000 0.447 199 V N 0.508 120.251 119.914 -0.284 0.000 2.358 199 V HA -0.173 3.948 4.120 0.001 0.000 0.246 199 V C 2.202 178.463 176.094 0.277 0.000 1.047 199 V CA 1.624 63.831 62.300 -0.155 0.000 1.035 199 V CB -0.669 30.616 31.823 -0.897 0.000 0.658 199 V HN 0.233 nan 8.190 nan 0.000 0.452 200 F N 1.097 121.033 119.950 -0.022 0.000 2.095 200 F HA -0.166 4.363 4.527 0.003 0.000 0.298 200 F C 2.512 178.338 175.800 0.044 0.000 1.104 200 F CA 1.130 59.155 58.000 0.042 0.000 1.232 200 F CB -1.619 37.406 39.000 0.042 0.000 0.987 200 F HN 0.146 nan 8.300 nan 0.000 0.475 201 A N 0.292 123.253 122.820 0.236 0.000 1.877 201 A HA -0.071 4.249 4.320 0.001 0.000 0.216 201 A C 2.642 180.299 177.584 0.120 0.000 1.186 201 A CA 1.907 54.028 52.037 0.140 0.000 0.620 201 A CB -1.546 17.513 19.000 0.098 0.000 0.822 201 A HN 0.398 nan 8.150 nan 0.000 0.443 202 G N 0.026 108.928 108.800 0.171 0.000 2.446 202 G HA2 -0.210 3.750 3.960 0.001 0.000 0.217 202 G HA3 -0.210 3.750 3.960 0.001 0.000 0.217 202 G C 1.539 176.469 174.900 0.050 0.000 1.168 202 G CA 1.166 46.336 45.100 0.117 0.000 0.771 202 G HN 0.480 nan 8.290 nan 0.000 0.551 203 I N 0.945 121.599 120.570 0.140 0.000 2.179 203 I HA -0.211 3.959 4.170 0.001 0.000 0.242 203 I C 2.608 178.740 176.117 0.026 0.000 1.088 203 I CA 1.520 62.872 61.300 0.087 0.000 1.357 203 I CB -0.326 37.754 38.000 0.133 0.000 1.051 203 I HN 0.248 nan 8.210 nan 0.000 0.409 204 N N 1.121 119.841 118.700 0.033 0.000 2.043 204 N HA -0.300 4.441 4.740 0.001 0.000 0.193 204 N C 1.844 177.354 175.510 -0.000 0.000 1.037 204 N CA 1.884 54.938 53.050 0.008 0.000 0.851 204 N CB -0.140 38.361 38.487 0.022 0.000 1.027 204 N HN 0.307 nan 8.380 nan 0.000 0.422 205 E N -0.567 119.636 120.200 0.004 0.000 2.118 205 E HA -0.145 4.206 4.350 0.001 0.000 0.195 205 E C 1.467 178.049 176.600 -0.030 0.000 0.992 205 E CA 1.242 57.634 56.400 -0.013 0.000 0.804 205 E CB -0.323 29.368 29.700 -0.014 0.000 0.741 205 E HN 0.528 nan 8.360 nan 0.000 0.458 206 A N 0.190 122.988 122.820 -0.038 0.000 2.239 206 A HA -0.030 4.290 4.320 0.001 0.000 0.209 206 A C 1.073 178.639 177.584 -0.030 0.000 1.171 206 A CA 1.342 53.351 52.037 -0.046 0.000 0.768 206 A CB -0.794 18.168 19.000 -0.064 0.000 0.790 206 A HN 0.521 nan 8.150 nan 0.000 0.478 207 T N -3.814 110.726 114.554 -0.024 0.000 4.358 207 T HA -0.169 4.182 4.350 0.001 0.000 0.326 207 T C -0.105 174.581 174.700 -0.023 0.000 0.793 207 T CA 1.250 63.337 62.100 -0.021 0.000 1.973 207 T CB -2.941 65.916 68.868 -0.019 0.000 1.915 207 T HN 0.468 nan 8.240 nan 0.000 0.920 208 L N -0.160 121.048 121.223 -0.024 0.000 2.271 208 L HA 0.714 5.055 4.340 0.001 0.000 0.265 208 L C 0.363 177.201 176.870 -0.053 0.000 1.013 208 L CA -1.562 53.261 54.840 -0.029 0.000 0.820 208 L CB 1.011 43.062 42.059 -0.014 0.000 1.352 208 L HN 0.114 nan 8.230 nan 0.000 0.443 209 N N -0.021 118.633 118.700 -0.076 0.000 2.405 209 N HA 0.319 5.059 4.740 0.001 0.000 0.299 209 N C -0.805 174.580 175.510 -0.209 0.000 1.075 209 N CA -0.483 52.489 53.050 -0.130 0.000 0.884 209 N CB 2.322 40.736 38.487 -0.122 0.000 1.194 209 N HN 0.139 nan 8.380 nan 0.000 0.491 210 V N 3.351 123.079 119.914 -0.310 0.000 2.529 210 V HA 0.117 4.237 4.120 0.001 0.000 0.292 210 V C -1.769 173.979 176.094 -0.577 0.000 1.028 210 V CA -0.999 60.980 62.300 -0.535 0.000 1.074 210 V CB 0.132 31.527 31.823 -0.713 0.000 0.958 210 V HN 0.527 nan 8.190 nan 0.000 0.481 211 P HA 0.111 nan 4.420 nan 0.000 0.266 211 P C 0.331 177.320 177.300 -0.517 0.000 1.195 211 P CA 0.109 62.809 63.100 -0.667 0.000 0.768 211 P CB 0.488 31.629 31.700 -0.932 0.000 0.838 212 Q N 0.543 120.190 119.800 -0.254 0.000 2.398 212 Q HA -0.023 4.317 4.340 0.001 0.000 0.204 212 Q C 0.536 176.523 176.000 -0.022 0.000 0.932 212 Q CA 0.188 55.916 55.803 -0.125 0.000 0.916 212 Q CB 0.187 28.873 28.738 -0.087 0.000 1.024 212 Q HN 0.573 nan 8.270 nan 0.000 0.504 213 E N 2.105 122.306 120.200 0.002 0.000 2.558 213 E HA -0.143 4.207 4.350 0.001 0.000 0.255 213 E C -0.521 176.228 176.600 0.248 0.000 0.968 213 E CA 0.029 56.504 56.400 0.125 0.000 0.939 213 E CB 0.457 30.261 29.700 0.172 0.000 0.921 213 E HN 0.107 nan 8.360 nan 0.000 0.477 214 Q N 2.995 122.924 119.800 0.215 0.000 2.286 214 Q HA 0.224 4.564 4.340 0.001 0.000 0.267 214 Q C -0.863 175.315 176.000 0.297 0.000 1.028 214 Q CA -0.419 55.530 55.803 0.242 0.000 0.901 214 Q CB 0.786 29.614 28.738 0.151 0.000 1.183 214 Q HN 0.592 nan 8.270 nan 0.000 0.392 215 A N 4.529 127.493 122.820 0.240 0.000 2.511 215 A HA 0.094 4.415 4.320 0.001 0.000 0.242 215 A C -0.419 177.196 177.584 0.052 0.000 1.069 215 A CA 0.141 52.199 52.037 0.036 0.000 0.763 215 A CB -0.207 18.651 19.000 -0.235 0.000 1.001 215 A HN 0.963 nan 8.150 nan 0.000 0.498 216 Y N 0.208 120.444 120.300 -0.107 0.000 2.666 216 Y HA 0.412 4.962 4.550 0.001 0.000 0.260 216 Y C 0.415 176.247 175.900 -0.112 0.000 1.089 216 Y CA -0.758 57.289 58.100 -0.089 0.000 1.246 216 Y CB 0.230 38.654 38.460 -0.060 0.000 1.353 216 Y HN 0.439 nan 8.280 nan 0.000 0.558 217 R N 2.871 123.028 120.500 -0.572 0.000 2.221 217 R HA 0.492 4.832 4.340 0.001 0.000 0.327 217 R C -0.232 175.970 176.300 -0.163 0.000 1.033 217 R CA 0.566 56.427 56.100 -0.398 0.000 0.887 217 R CB 1.153 31.065 30.300 -0.648 0.000 1.057 217 R HN 0.573 nan 8.270 nan 0.000 0.455 218 T N -2.224 112.279 114.554 -0.084 0.000 2.812 218 T HA 0.707 5.058 4.350 0.001 0.000 0.294 218 T C 0.670 175.327 174.700 -0.073 0.000 1.159 218 T CA -0.047 62.004 62.100 -0.083 0.000 1.008 218 T CB 2.470 71.284 68.868 -0.090 0.000 1.289 218 T HN 0.537 nan 8.240 nan 0.000 0.514 219 G N -0.833 107.899 108.800 -0.113 0.000 2.738 219 G HA2 0.036 3.996 3.960 0.001 0.000 0.195 219 G HA3 0.036 3.996 3.960 0.001 0.000 0.195 219 G C 1.166 175.912 174.900 -0.257 0.000 1.001 219 G CA 0.338 45.353 45.100 -0.141 0.000 0.759 219 G HN 1.350 nan 8.290 nan 0.000 0.494 220 G N 1.222 109.843 108.800 -0.299 0.000 2.476 220 G HA2 -0.196 3.765 3.960 0.001 0.000 0.218 220 G HA3 -0.196 3.765 3.960 0.001 0.000 0.218 220 G C 1.576 176.306 174.900 -0.283 0.000 1.164 220 G CA 1.681 46.498 45.100 -0.471 0.000 0.768 220 G HN 0.565 nan 8.290 nan 0.000 0.560 221 K N 0.267 120.573 120.400 -0.156 0.000 2.280 221 K HA -0.024 4.296 4.320 0.001 0.000 0.202 221 K C 1.911 178.471 176.600 -0.067 0.000 1.047 221 K CA 0.955 57.190 56.287 -0.087 0.000 0.942 221 K CB -0.016 32.436 32.500 -0.079 0.000 0.739 221 K HN 0.236 nan 8.250 nan 0.000 0.457 222 K N -0.294 120.046 120.400 -0.099 0.000 2.410 222 K HA 0.096 4.416 4.320 0.001 0.000 0.200 222 K C 0.468 177.035 176.600 -0.056 0.000 1.023 222 K CA 0.351 56.599 56.287 -0.064 0.000 1.149 222 K CB 0.929 33.392 32.500 -0.062 0.000 0.859 222 K HN 0.281 nan 8.250 nan 0.000 0.514 223 G N 1.833 110.589 108.800 -0.074 0.000 2.160 223 G HA2 -0.262 3.699 3.960 0.001 0.000 0.251 223 G HA3 -0.262 3.699 3.960 0.001 0.000 0.251 223 G C -0.095 174.764 174.900 -0.068 0.000 1.008 223 G CA -0.067 45.047 45.100 0.024 0.000 0.724 223 G HN 0.252 nan 8.290 nan 0.000 0.514 224 L N 1.912 122.965 121.223 -0.283 0.000 2.335 224 L HA 0.472 4.813 4.340 0.001 0.000 0.268 224 L C 0.504 177.191 176.870 -0.305 0.000 1.037 224 L CA -0.960 53.768 54.840 -0.186 0.000 0.895 224 L CB 0.550 42.542 42.059 -0.112 0.000 1.266 224 L HN 0.153 nan 8.230 nan 0.000 0.439 225 H N 0.452 119.521 119.070 -0.003 0.000 2.559 225 H HA 0.391 4.947 4.556 0.001 0.000 0.343 225 H C 0.259 175.575 175.328 -0.019 0.000 1.209 225 H CA -0.421 55.618 56.048 -0.016 0.000 1.287 225 H CB 1.986 31.734 29.762 -0.024 0.000 1.650 225 H HN 0.477 nan 8.280 nan 0.000 0.567 226 T N -1.744 112.875 114.554 0.108 0.000 2.726 226 T HA 0.029 4.379 4.350 0.001 0.000 0.294 226 T C 1.021 175.694 174.700 -0.044 0.000 1.013 226 T CA -0.539 61.575 62.100 0.023 0.000 0.996 226 T CB 0.547 69.433 68.868 0.029 0.000 1.016 226 T HN 0.584 nan 8.240 nan 0.000 0.529 227 E N -0.674 119.421 120.200 -0.175 0.000 2.516 227 E HA -0.061 4.289 4.350 0.001 0.000 0.199 227 E C 1.511 177.972 176.600 -0.231 0.000 1.069 227 E CA 0.418 56.702 56.400 -0.193 0.000 0.876 227 E CB -0.232 29.347 29.700 -0.201 0.000 0.843 227 E HN 0.761 nan 8.360 nan 0.000 0.530 228 H N -0.330 118.713 119.070 -0.045 0.000 2.436 228 H HA -0.054 4.502 4.556 0.001 0.000 0.294 228 H C 1.948 177.207 175.328 -0.114 0.000 1.048 228 H CA 0.444 56.445 56.048 -0.078 0.000 1.353 228 H CB 0.260 29.967 29.762 -0.092 0.000 1.414 228 H HN 0.052 nan 8.280 nan 0.000 0.536 229 L N 0.503 121.708 121.223 -0.031 0.000 2.027 229 L HA -0.009 4.331 4.340 0.001 0.000 0.206 229 L C 2.507 179.263 176.870 -0.189 0.000 1.074 229 L CA 1.749 56.487 54.840 -0.169 0.000 0.745 229 L CB -0.956 40.914 42.059 -0.316 0.000 0.898 229 L HN 0.303 nan 8.230 nan 0.000 0.433 230 G N -0.215 108.506 108.800 -0.133 0.000 2.529 230 G HA2 -0.260 3.700 3.960 0.001 0.000 0.219 230 G HA3 -0.260 3.700 3.960 0.001 0.000 0.219 230 G C -0.607 174.228 174.900 -0.108 0.000 1.177 230 G CA 1.082 46.112 45.100 -0.117 0.000 0.773 230 G HN 0.373 nan 8.290 nan 0.000 0.573 231 P HA -0.030 nan 4.420 nan 0.000 0.217 231 P C 2.213 179.459 177.300 -0.090 0.000 1.150 231 P CA 1.040 64.095 63.100 -0.074 0.000 0.832 231 P CB -0.095 31.575 31.700 -0.050 0.000 0.787 232 M N -1.467 118.067 119.600 -0.110 0.000 2.080 232 M HA -0.147 4.333 4.480 0.001 0.000 0.260 232 M C 2.061 178.268 176.300 -0.156 0.000 1.068 232 M CA 1.825 57.047 55.300 -0.130 0.000 1.109 232 M CB -0.991 31.512 32.600 -0.162 0.000 1.342 232 M HN -0.064 nan 8.290 nan 0.000 0.405 233 L N -0.387 120.705 121.223 -0.218 0.000 2.093 233 L HA -0.137 4.204 4.340 0.001 0.000 0.208 233 L C 2.852 179.667 176.870 -0.093 0.000 1.085 233 L CA 0.922 55.625 54.840 -0.229 0.000 0.755 233 L CB -0.958 40.898 42.059 -0.338 0.000 0.904 233 L HN 0.300 nan 8.230 nan 0.000 0.435 234 A N 0.299 123.075 122.820 -0.073 0.000 1.908 234 A HA -0.285 4.036 4.320 0.001 0.000 0.218 234 A C 2.264 179.845 177.584 -0.005 0.000 1.181 234 A CA 2.128 54.150 52.037 -0.025 0.000 0.627 234 A CB -0.491 18.479 19.000 -0.049 0.000 0.818 234 A HN 0.515 nan 8.150 nan 0.000 0.445 235 E N -0.874 119.303 120.200 -0.038 0.000 2.028 235 E HA -0.187 4.164 4.350 0.001 0.000 0.190 235 E C 2.077 178.701 176.600 0.040 0.000 0.984 235 E CA 1.284 57.669 56.400 -0.025 0.000 0.800 235 E CB -0.267 29.403 29.700 -0.050 0.000 0.758 235 E HN 0.584 nan 8.360 nan 0.000 0.448 236 M N 0.149 119.766 119.600 0.029 0.000 2.108 236 M HA -0.228 4.253 4.480 0.001 0.000 0.261 236 M C 1.700 178.144 176.300 0.240 0.000 1.066 236 M CA 1.807 57.166 55.300 0.098 0.000 1.107 236 M CB 0.135 32.737 32.600 0.005 0.000 1.356 236 M HN 0.139 nan 8.290 nan 0.000 0.406 237 Q N -1.642 118.281 119.800 0.204 0.000 2.356 237 Q HA -0.074 4.267 4.340 0.001 0.000 0.205 237 Q C 1.420 177.522 176.000 0.171 0.000 0.901 237 Q CA 0.103 56.081 55.803 0.292 0.000 0.938 237 Q CB -0.016 28.855 28.738 0.223 0.000 1.081 237 Q HN 0.543 nan 8.270 nan 0.000 0.517 238 Y N 1.936 122.241 120.300 0.008 0.000 2.069 238 Y HA -0.339 4.212 4.550 0.001 0.000 0.278 238 Y C 1.934 177.800 175.900 -0.055 0.000 1.175 238 Y CA 1.649 59.735 58.100 -0.022 0.000 1.134 238 Y CB -0.377 38.065 38.460 -0.031 0.000 0.965 238 Y HN 0.184 nan 8.280 nan 0.000 0.498 239 L N 0.593 121.692 121.223 -0.206 0.000 2.017 239 L HA -0.219 4.121 4.340 0.001 0.000 0.208 239 L C 2.274 178.949 176.870 -0.326 0.000 1.073 239 L CA 1.926 56.534 54.840 -0.386 0.000 0.745 239 L CB -1.176 40.611 42.059 -0.454 0.000 0.894 239 L HN 0.317 nan 8.230 nan 0.000 0.432 240 Q N -0.530 119.071 119.800 -0.332 0.000 2.135 240 Q HA -0.178 4.162 4.340 0.001 0.000 0.204 240 Q C 2.265 178.230 176.000 -0.058 0.000 0.981 240 Q CA 1.212 56.889 55.803 -0.209 0.000 0.856 240 Q CB -0.236 28.337 28.738 -0.274 0.000 0.902 240 Q HN 0.483 nan 8.270 nan 0.000 0.425 241 R N -0.098 120.373 120.500 -0.049 0.000 2.092 241 R HA -0.042 4.298 4.340 0.001 0.000 0.231 241 R C 2.334 178.598 176.300 -0.061 0.000 1.119 241 R CA 0.696 56.788 56.100 -0.014 0.000 0.970 241 R CB -1.077 29.243 30.300 0.033 0.000 0.864 241 R HN 0.143 nan 8.270 nan 0.000 0.440 242 V N 0.975 120.783 119.914 -0.176 0.000 2.379 242 V HA -0.080 4.041 4.120 0.001 0.000 0.245 242 V C 1.495 177.548 176.094 -0.067 0.000 1.044 242 V CA 1.196 63.384 62.300 -0.186 0.000 1.036 242 V CB -0.170 31.415 31.823 -0.397 0.000 0.664 242 V HN 0.148 nan 8.190 nan 0.000 0.453 243 L N 2.471 123.690 121.223 -0.007 0.000 2.556 243 L HA 0.356 4.697 4.340 0.001 0.000 0.243 243 L C -2.494 174.464 176.870 0.146 0.000 1.331 243 L CA -1.357 53.542 54.840 0.098 0.000 0.927 243 L CB 1.258 43.456 42.059 0.230 0.000 1.219 243 L HN 0.196 nan 8.230 nan 0.000 0.490 244 P HA 0.165 nan 4.420 nan 0.000 0.274 244 P C 0.776 178.124 177.300 0.080 0.000 1.237 244 P CA 0.379 63.530 63.100 0.085 0.000 0.793 244 P CB 1.280 33.013 31.700 0.055 0.000 0.977 245 G N -0.138 108.717 108.800 0.091 0.000 2.176 245 G HA2 -0.171 3.790 3.960 0.001 0.000 0.252 245 G HA3 -0.171 3.790 3.960 0.001 0.000 0.252 245 G C 0.079 174.991 174.900 0.019 0.000 1.024 245 G CA -0.099 45.034 45.100 0.056 0.000 0.755 245 G HN 0.577 nan 8.290 nan 0.000 0.507 246 Q N -0.898 118.923 119.800 0.036 0.000 2.333 246 Q HA 0.643 4.984 4.340 0.001 0.000 0.266 246 Q C 0.065 175.938 176.000 -0.212 0.000 1.053 246 Q CA -0.590 55.108 55.803 -0.175 0.000 0.890 246 Q CB 0.920 29.399 28.738 -0.431 0.000 1.337 246 Q HN 0.363 nan 8.270 nan 0.000 0.474 247 Q N 0.157 119.714 119.800 -0.404 0.000 2.274 247 Q HA 0.500 4.841 4.340 0.001 0.000 0.260 247 Q C -0.849 174.859 176.000 -0.486 0.000 0.974 247 Q CA -0.083 55.568 55.803 -0.255 0.000 0.876 247 Q CB 1.505 30.157 28.738 -0.143 0.000 1.297 247 Q HN 0.508 nan 8.270 nan 0.000 0.446 248 W N 0.000 121.276 121.300 -0.040 0.000 2.388 248 W HA 0.000 4.660 4.660 0.001 0.000 0.303 248 W CA 0.000 57.318 57.345 -0.045 0.000 1.226 248 W CB 0.000 29.417 29.460 -0.071 0.000 1.126 248 W HN 0.000 nan 8.180 nan 0.000 0.535