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 3lg2_1_C DATA FIRST_RESID 3 DATA SEQUENCE SLTPRCIIVR HGQTEWSKSG QYTGLTDLPL TPYGEGQXLR TGESVFRNNQ DATA SEQUENCE FLNPDNITYI FTSPRLRARQ TVDLVLKPLS DEQRAKIRVV VDDDLREWEY DATA SEQUENCE GDYEGXLTRE IIELRKSRGL DKERPWNIWR DGCENGETTQ QIGLRLSRAI DATA SEQUENCE ARIQNLHRKH QSEGRASDIX VFAHGHALRY FAAIWFGLGV QKKCETIEEI DATA SEQUENCE QNVKSYDDDT VPYVKLESYR HLVDNPCFLL DAGGIGVLSY AHHNIDEPAL DATA SEQUENCE ELAGPFVSPP EEESQHGDV 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.611 174.600 0.018 0.000 1.055 3 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 3 S CB 0.000 63.203 63.200 0.005 0.000 0.593 4 L N 2.997 124.245 121.223 0.041 0.000 2.417 4 L HA 0.355 4.696 4.340 0.001 0.000 0.268 4 L C 0.762 177.693 176.870 0.102 0.000 1.158 4 L CA -0.247 54.636 54.840 0.071 0.000 0.819 4 L CB 0.923 43.011 42.059 0.049 0.000 1.112 4 L HN 0.652 nan 8.230 nan 0.000 0.458 5 T N 3.556 118.204 114.554 0.156 0.000 2.888 5 T HA 0.168 4.519 4.350 0.001 0.000 0.301 5 T C -2.203 172.537 174.700 0.066 0.000 1.001 5 T CA -0.738 61.449 62.100 0.145 0.000 1.147 5 T CB 0.679 69.626 68.868 0.133 0.000 0.931 5 T HN 0.335 nan 8.240 nan 0.000 0.541 6 P HA 0.341 nan 4.420 nan 0.000 0.272 6 P C -0.278 176.983 177.300 -0.066 0.000 1.223 6 P CA -0.409 62.614 63.100 -0.128 0.000 0.784 6 P CB 0.666 32.078 31.700 -0.479 0.000 0.923 7 R N 0.516 120.987 120.500 -0.048 0.000 2.725 7 R HA 0.622 4.963 4.340 0.001 0.000 0.277 7 R C -1.357 175.075 176.300 0.220 0.000 0.987 7 R CA -0.723 55.394 56.100 0.029 0.000 0.901 7 R CB 1.826 32.092 30.300 -0.057 0.000 1.207 7 R HN 0.439 nan 8.270 nan 0.000 0.463 8 C N 4.683 124.013 119.300 0.050 0.000 2.271 8 C HA 0.542 5.002 4.460 0.001 0.000 0.323 8 C C -0.245 174.606 174.990 -0.232 0.000 1.245 8 C CA -0.519 58.480 59.018 -0.032 0.000 1.548 8 C CB -0.511 27.084 27.740 -0.242 0.000 2.214 8 C HN 0.665 nan 8.230 nan 0.000 0.477 9 I N 8.766 129.242 120.570 -0.157 0.000 2.307 9 I HA 0.331 4.501 4.170 0.001 0.000 0.289 9 I C 0.387 176.327 176.117 -0.296 0.000 1.021 9 I CA -0.091 61.084 61.300 -0.209 0.000 1.224 9 I CB 0.791 38.699 38.000 -0.154 0.000 1.376 9 I HN 0.636 nan 8.210 nan 0.000 0.470 10 I N 5.347 125.701 120.570 -0.359 0.000 2.437 10 I HA 0.702 4.873 4.170 0.001 0.000 0.298 10 I C -0.919 174.948 176.117 -0.416 0.000 0.984 10 I CA -0.583 60.458 61.300 -0.432 0.000 1.214 10 I CB 1.987 39.687 38.000 -0.500 0.000 1.365 10 I HN 0.164 nan 8.210 nan 0.000 0.469 11 V N 5.991 125.609 119.914 -0.493 0.000 2.623 11 V HA 0.450 4.570 4.120 0.001 0.000 0.304 11 V C 0.058 175.962 176.094 -0.316 0.000 1.054 11 V CA -0.668 61.346 62.300 -0.477 0.000 0.882 11 V CB 1.749 33.063 31.823 -0.849 0.000 1.002 11 V HN 0.834 nan 8.190 nan 0.000 0.424 12 R N 2.431 122.794 120.500 -0.229 0.000 2.441 12 R HA 0.348 4.689 4.340 0.001 0.000 0.284 12 R C 0.169 176.358 176.300 -0.184 0.000 1.070 12 R CA -0.557 55.410 56.100 -0.221 0.000 1.047 12 R CB 0.637 30.785 30.300 -0.253 0.000 1.016 12 R HN 1.014 nan 8.270 nan 0.000 0.477 13 H N 0.990 120.036 119.070 -0.039 0.000 2.998 13 H HA 0.148 4.704 4.556 0.001 0.000 0.353 13 H C 0.620 175.974 175.328 0.043 0.000 1.099 13 H CA 0.079 56.137 56.048 0.016 0.000 1.393 13 H CB 0.210 29.947 29.762 -0.041 0.000 1.343 13 H HN 0.743 nan 8.280 nan 0.000 0.609 14 G N 0.937 109.850 108.800 0.189 0.000 2.750 14 G HA2 -0.034 3.927 3.960 0.001 0.000 0.250 14 G HA3 -0.034 3.927 3.960 0.001 0.000 0.250 14 G C -0.435 174.612 174.900 0.244 0.000 1.230 14 G CA -0.640 44.550 45.100 0.151 0.000 0.883 14 G HN 0.950 nan 8.290 nan 0.000 0.573 15 Q N -0.474 119.449 119.800 0.205 0.000 2.286 15 Q HA 0.201 4.542 4.340 0.001 0.000 0.290 15 Q C 0.527 176.663 176.000 0.227 0.000 1.049 15 Q CA 0.412 56.350 55.803 0.226 0.000 0.923 15 Q CB 0.230 29.128 28.738 0.266 0.000 1.183 15 Q HN 0.638 nan 8.270 nan 0.000 0.383 16 T N -0.206 114.488 114.554 0.235 0.000 2.949 16 T HA 0.231 4.582 4.350 0.001 0.000 0.287 16 T C 0.762 175.563 174.700 0.168 0.000 1.034 16 T CA -0.796 61.403 62.100 0.165 0.000 1.018 16 T CB 1.365 70.305 68.868 0.120 0.000 1.135 16 T HN 0.716 nan 8.240 nan 0.000 0.532 17 E N -0.189 120.096 120.200 0.142 0.000 2.085 17 E HA -0.127 4.223 4.350 0.001 0.000 0.194 17 E C 1.222 178.008 176.600 0.311 0.000 0.994 17 E CA 1.611 58.123 56.400 0.187 0.000 0.801 17 E CB -0.049 29.754 29.700 0.171 0.000 0.743 17 E HN 0.720 nan 8.360 nan 0.000 0.453 18 W N 0.413 121.755 121.300 0.070 0.000 2.381 18 W HA -0.102 4.559 4.660 0.001 0.000 0.301 18 W C 2.845 179.403 176.519 0.065 0.000 1.205 18 W CA 1.435 58.822 57.345 0.070 0.000 1.285 18 W CB -1.133 28.381 29.460 0.090 0.000 1.133 18 W HN 0.152 nan 8.180 nan 0.000 0.521 19 S N 0.160 116.061 115.700 0.336 0.000 2.383 19 S HA -0.225 4.246 4.470 0.001 0.000 0.227 19 S C 1.878 176.552 174.600 0.124 0.000 1.026 19 S CA 1.466 59.799 58.200 0.221 0.000 0.981 19 S CB -0.661 62.700 63.200 0.268 0.000 0.818 19 S HN 0.351 nan 8.310 nan 0.000 0.472 20 K N 1.665 122.137 120.400 0.121 0.000 2.147 20 K HA -0.078 4.242 4.320 0.001 0.000 0.205 20 K C 1.599 178.219 176.600 0.033 0.000 1.049 20 K CA 1.597 57.917 56.287 0.055 0.000 0.936 20 K CB -0.285 32.240 32.500 0.042 0.000 0.722 20 K HN 0.608 nan 8.250 nan 0.000 0.446 21 S N -1.525 114.208 115.700 0.054 0.000 2.540 21 S HA 0.256 4.727 4.470 0.001 0.000 0.218 21 S C 1.072 175.667 174.600 -0.009 0.000 0.977 21 S CA 0.024 58.235 58.200 0.019 0.000 0.918 21 S CB 0.801 64.016 63.200 0.026 0.000 0.806 21 S HN 0.518 nan 8.310 nan 0.000 0.496 22 G N 1.163 109.958 108.800 -0.009 0.000 2.175 22 G HA2 -0.230 3.731 3.960 0.001 0.000 0.244 22 G HA3 -0.230 3.731 3.960 0.001 0.000 0.244 22 G C -0.227 174.623 174.900 -0.083 0.000 0.982 22 G CA -0.189 44.882 45.100 -0.048 0.000 0.641 22 G HN 0.607 nan 8.290 nan 0.000 0.527 23 Q N -0.388 119.374 119.800 -0.063 0.000 2.259 23 Q HA 0.549 4.890 4.340 0.001 0.000 0.249 23 Q C -0.607 175.370 176.000 -0.038 0.000 0.914 23 Q CA -0.815 54.930 55.803 -0.096 0.000 0.904 23 Q CB 0.967 29.471 28.738 -0.391 0.000 1.213 23 Q HN 0.319 nan 8.270 nan 0.000 0.428 24 Y N 1.319 121.506 120.300 -0.189 0.000 2.587 24 Y HA 0.062 4.613 4.550 0.001 0.000 0.344 24 Y C 0.237 176.294 175.900 0.261 0.000 1.061 24 Y CA 0.074 58.011 58.100 -0.270 0.000 1.370 24 Y CB 0.379 38.332 38.460 -0.845 0.000 1.163 24 Y HN 0.401 nan 8.280 nan 0.000 0.527 25 T N 3.181 118.139 114.554 0.674 0.000 2.788 25 T HA 0.512 4.863 4.350 0.001 0.000 0.296 25 T C 0.801 175.922 174.700 0.701 0.000 1.009 25 T CA -0.471 62.111 62.100 0.804 0.000 0.949 25 T CB 1.240 70.453 68.868 0.575 0.000 0.946 25 T HN 0.876 nan 8.240 nan 0.000 0.453 26 G N 1.497 110.637 108.800 0.567 0.000 2.930 26 G HA2 0.304 4.265 3.960 0.001 0.000 0.209 26 G HA3 0.304 4.265 3.960 0.001 0.000 0.209 26 G C 0.987 175.904 174.900 0.028 0.000 2.018 26 G CA -0.595 44.589 45.100 0.139 0.000 0.751 26 G HN 0.606 nan 8.290 nan 0.000 0.770 27 L N 1.584 122.832 121.223 0.042 0.000 2.362 27 L HA 0.094 4.435 4.340 0.001 0.000 0.219 27 L C 0.971 177.845 176.870 0.006 0.000 1.134 27 L CA 0.295 55.142 54.840 0.012 0.000 0.807 27 L CB -0.750 41.321 42.059 0.020 0.000 0.927 27 L HN 0.122 nan 8.230 nan 0.000 0.447 28 T N 0.100 114.667 114.554 0.022 0.000 2.908 28 T HA -0.077 4.274 4.350 0.001 0.000 0.301 28 T C 0.437 175.039 174.700 -0.163 0.000 1.019 28 T CA 0.049 62.082 62.100 -0.112 0.000 1.152 28 T CB 0.647 69.319 68.868 -0.326 0.000 0.966 28 T HN -0.002 nan 8.240 nan 0.000 0.540 29 D N 3.354 123.665 120.400 -0.148 0.000 3.168 29 D HA 0.194 4.835 4.640 0.001 0.000 0.255 29 D C 0.340 176.548 176.300 -0.154 0.000 1.314 29 D CA -0.303 53.629 54.000 -0.114 0.000 0.900 29 D CB -0.443 40.319 40.800 -0.064 0.000 1.072 29 D HN 0.471 nan 8.370 nan 0.000 0.487 30 L N 1.736 122.817 121.223 -0.237 0.000 2.506 30 L HA 0.160 4.501 4.340 0.001 0.000 0.281 30 L C -1.642 175.150 176.870 -0.131 0.000 1.228 30 L CA -1.052 53.648 54.840 -0.233 0.000 0.850 30 L CB 0.045 41.913 42.059 -0.318 0.000 1.110 30 L HN 0.087 nan 8.230 nan 0.000 0.496 31 P HA 0.213 nan 4.420 nan 0.000 0.278 31 P C -0.640 176.652 177.300 -0.012 0.000 1.258 31 P CA -0.714 62.360 63.100 -0.043 0.000 0.811 31 P CB 0.865 32.548 31.700 -0.028 0.000 1.063 32 L N 0.730 121.965 121.223 0.020 0.000 2.514 32 L HA 0.079 4.420 4.340 0.001 0.000 0.280 32 L C 1.569 178.478 176.870 0.065 0.000 1.223 32 L CA 0.149 55.028 54.840 0.066 0.000 0.864 32 L CB -0.405 41.697 42.059 0.073 0.000 1.118 32 L HN 0.511 nan 8.230 nan 0.000 0.494 33 T N -0.262 114.351 114.554 0.098 0.000 2.813 33 T HA 0.148 4.499 4.350 0.001 0.000 0.297 33 T C -1.734 173.030 174.700 0.106 0.000 1.036 33 T CA -1.532 60.629 62.100 0.102 0.000 1.044 33 T CB 1.020 69.968 68.868 0.134 0.000 0.993 33 T HN 0.372 nan 8.240 nan 0.000 0.535 34 P HA -0.151 nan 4.420 nan 0.000 0.216 34 P C 1.221 178.585 177.300 0.108 0.000 1.157 34 P CA 1.203 64.353 63.100 0.083 0.000 0.880 34 P CB -0.244 31.503 31.700 0.078 0.000 0.791 35 Y N 0.472 120.790 120.300 0.031 0.000 2.165 35 Y HA -0.194 4.357 4.550 0.001 0.000 0.286 35 Y C 2.425 178.346 175.900 0.034 0.000 1.155 35 Y CA 2.091 60.209 58.100 0.030 0.000 1.164 35 Y CB -1.042 37.436 38.460 0.030 0.000 0.978 35 Y HN -0.112 nan 8.280 nan 0.000 0.513 36 G N -0.301 108.625 108.800 0.210 0.000 2.442 36 G HA2 -0.256 3.705 3.960 0.001 0.000 0.219 36 G HA3 -0.256 3.705 3.960 0.001 0.000 0.219 36 G C 1.454 176.368 174.900 0.022 0.000 1.141 36 G CA 1.092 46.273 45.100 0.134 0.000 0.763 36 G HN 0.518 nan 8.290 nan 0.000 0.554 37 E N 0.087 120.296 120.200 0.015 0.000 2.028 37 E HA -0.046 4.305 4.350 0.001 0.000 0.191 37 E C 2.852 179.424 176.600 -0.046 0.000 0.988 37 E CA 0.626 57.026 56.400 -0.001 0.000 0.799 37 E CB -0.448 29.257 29.700 0.008 0.000 0.755 37 E HN 0.362 nan 8.360 nan 0.000 0.447 38 G N 1.669 110.413 108.800 -0.092 0.000 2.469 38 G HA2 -0.306 3.655 3.960 0.001 0.000 0.220 38 G HA3 -0.306 3.655 3.960 0.001 0.000 0.220 38 G C 1.007 175.803 174.900 -0.172 0.000 1.136 38 G CA 0.530 45.551 45.100 -0.132 0.000 0.759 38 G HN 0.219 nan 8.290 nan 0.000 0.562 42 R N 0.101 120.593 120.500 -0.013 0.000 2.092 42 R HA -0.060 4.281 4.340 0.001 0.000 0.231 42 R C 1.787 178.085 176.300 -0.003 0.000 1.119 42 R CA 2.035 58.125 56.100 -0.016 0.000 0.970 42 R CB -0.245 30.025 30.300 -0.050 0.000 0.864 42 R HN 0.276 nan 8.270 nan 0.000 0.440 43 T N -0.365 114.187 114.554 -0.003 0.000 2.746 43 T HA -0.104 4.247 4.350 0.001 0.000 0.267 43 T C 1.844 176.562 174.700 0.030 0.000 1.039 43 T CA 1.463 63.559 62.100 -0.005 0.000 1.142 43 T CB -0.428 68.437 68.868 -0.005 0.000 0.866 43 T HN 0.521 nan 8.240 nan 0.000 0.444 44 G N 1.072 109.933 108.800 0.101 0.000 2.418 44 G HA2 -0.183 3.778 3.960 0.001 0.000 0.217 44 G HA3 -0.183 3.778 3.960 0.001 0.000 0.217 44 G C 1.457 176.502 174.900 0.242 0.000 1.158 44 G CA 0.725 45.957 45.100 0.220 0.000 0.771 44 G HN 0.488 nan 8.290 nan 0.000 0.545 45 E N 0.151 120.441 120.200 0.149 0.000 2.077 45 E HA -0.118 4.232 4.350 0.001 0.000 0.193 45 E C 2.713 179.375 176.600 0.104 0.000 0.989 45 E CA 1.257 57.736 56.400 0.132 0.000 0.800 45 E CB -0.118 29.625 29.700 0.071 0.000 0.746 45 E HN 0.426 nan 8.360 nan 0.000 0.452 46 S N 0.145 115.871 115.700 0.044 0.000 2.406 46 S HA -0.107 4.363 4.470 0.001 0.000 0.228 46 S C 2.141 176.730 174.600 -0.019 0.000 1.020 46 S CA 1.100 59.301 58.200 0.001 0.000 0.965 46 S CB -0.088 63.088 63.200 -0.041 0.000 0.798 46 S HN 0.250 nan 8.310 nan 0.000 0.488 47 V N -1.612 118.265 119.914 -0.063 0.000 2.871 47 V HA 0.236 4.357 4.120 0.001 0.000 0.256 47 V C 1.648 177.617 176.094 -0.208 0.000 1.082 47 V CA 1.145 63.365 62.300 -0.134 0.000 1.105 47 V CB -1.110 30.558 31.823 -0.259 0.000 0.713 47 V HN 0.454 nan 8.190 nan 0.000 0.473 48 F N 0.189 120.210 119.950 0.119 0.000 2.746 48 F HA 0.440 4.967 4.527 0.001 0.000 0.297 48 F C 1.457 177.303 175.800 0.078 0.000 1.113 48 F CA -0.857 57.198 58.000 0.093 0.000 1.367 48 F CB -0.206 38.832 39.000 0.064 0.000 1.111 48 F HN -0.034 nan 8.300 nan 0.000 0.590 49 R N 2.137 122.753 120.500 0.193 0.000 2.486 49 R HA -0.171 4.170 4.340 0.001 0.000 0.304 49 R C 0.477 176.855 176.300 0.131 0.000 0.913 49 R CA 0.514 56.694 56.100 0.135 0.000 1.124 49 R CB -0.220 30.134 30.300 0.091 0.000 0.891 49 R HN 0.243 nan 8.270 nan 0.000 0.410 50 N N 2.823 121.588 118.700 0.107 0.000 2.690 50 N HA -0.286 4.455 4.740 0.001 0.000 0.249 50 N C -0.494 175.072 175.510 0.094 0.000 1.125 50 N CA 1.633 54.733 53.050 0.084 0.000 0.794 50 N CB -0.925 37.600 38.487 0.062 0.000 1.152 50 N HN 0.782 nan 8.380 nan 0.000 0.571 51 N N -1.579 117.201 118.700 0.134 0.000 2.828 51 N HA -0.237 4.504 4.740 0.001 0.000 0.248 51 N C 1.248 176.826 175.510 0.114 0.000 1.044 51 N CA 1.588 54.715 53.050 0.129 0.000 0.851 51 N CB -1.162 37.376 38.487 0.085 0.000 1.136 51 N HN 0.824 nan 8.380 nan 0.000 0.572 52 Q N -1.273 118.615 119.800 0.147 0.000 2.163 52 Q HA -0.006 4.335 4.340 0.001 0.000 0.198 52 Q C 1.711 177.871 176.000 0.266 0.000 0.954 52 Q CA 0.869 56.785 55.803 0.188 0.000 0.851 52 Q CB -0.430 28.449 28.738 0.235 0.000 0.928 52 Q HN 0.419 nan 8.270 nan 0.000 0.459 53 F N 1.138 121.136 119.950 0.080 0.000 2.179 53 F HA 0.329 4.856 4.527 0.001 0.000 0.292 53 F C 0.478 176.268 175.800 -0.017 0.000 1.089 53 F CA 0.409 58.416 58.000 0.012 0.000 1.295 53 F CB 0.491 39.451 39.000 -0.066 0.000 1.041 53 F HN -0.019 nan 8.300 nan 0.000 0.487 54 L N 1.299 122.429 121.223 -0.155 0.000 2.439 54 L HA 0.312 4.652 4.340 0.001 0.000 0.270 54 L C -1.278 175.638 176.870 0.078 0.000 0.972 54 L CA -0.776 53.930 54.840 -0.222 0.000 0.836 54 L CB 1.237 43.060 42.059 -0.394 0.000 1.255 54 L HN -0.070 nan 8.230 nan 0.000 0.404 55 N N 5.518 124.261 118.700 0.072 0.000 2.457 55 N HA 0.354 5.095 4.740 0.001 0.000 0.250 55 N C -2.053 173.539 175.510 0.137 0.000 0.982 55 N CA -2.156 50.967 53.050 0.122 0.000 0.941 55 N CB 1.992 40.514 38.487 0.057 0.000 1.120 55 N HN 0.227 nan 8.380 nan 0.000 0.505 56 P HA -0.139 nan 4.420 nan 0.000 0.217 56 P C 0.355 177.668 177.300 0.022 0.000 1.148 56 P CA 1.149 64.290 63.100 0.070 0.000 0.834 56 P CB 0.384 32.036 31.700 -0.080 0.000 0.783 57 D N -1.347 119.061 120.400 0.014 0.000 2.190 57 D HA -0.144 4.496 4.640 0.001 0.000 0.200 57 D C 1.431 177.730 176.300 -0.002 0.000 0.992 57 D CA 1.043 55.041 54.000 -0.004 0.000 0.854 57 D CB -0.725 40.075 40.800 -0.001 0.000 0.936 57 D HN 0.221 nan 8.370 nan 0.000 0.462 58 N N -0.042 118.668 118.700 0.018 0.000 2.353 58 N HA 0.059 4.800 4.740 0.001 0.000 0.185 58 N C 0.352 175.883 175.510 0.035 0.000 1.098 58 N CA 0.010 53.072 53.050 0.019 0.000 0.872 58 N CB 0.853 39.352 38.487 0.021 0.000 0.970 58 N HN 0.268 nan 8.380 nan 0.000 0.467 59 I N 1.582 122.179 120.570 0.045 0.000 2.452 59 I HA -0.018 4.153 4.170 0.001 0.000 0.287 59 I C 1.690 177.812 176.117 0.009 0.000 1.079 59 I CA 0.005 61.346 61.300 0.068 0.000 1.387 59 I CB 1.219 39.278 38.000 0.099 0.000 1.404 59 I HN 0.074 nan 8.210 nan 0.000 0.522 60 T N 3.040 117.620 114.554 0.045 0.000 2.988 60 T HA 0.111 4.461 4.350 0.001 0.000 0.240 60 T C 0.226 174.778 174.700 -0.247 0.000 1.014 60 T CA 0.376 62.428 62.100 -0.079 0.000 1.155 60 T CB 0.049 68.934 68.868 0.028 0.000 0.872 60 T HN 0.334 nan 8.240 nan 0.000 0.440 61 Y N 0.023 120.377 120.300 0.091 0.000 2.462 61 Y HA 0.694 5.245 4.550 0.002 0.000 0.346 61 Y C -0.746 175.168 175.900 0.024 0.000 0.976 61 Y CA -1.507 56.592 58.100 -0.002 0.000 1.044 61 Y CB 2.002 40.488 38.460 0.043 0.000 1.230 61 Y HN 0.111 nan 8.280 nan 0.000 0.455 62 I N 3.823 124.420 120.570 0.045 0.000 2.439 62 I HA 0.327 4.498 4.170 0.001 0.000 0.285 62 I C -1.269 174.823 176.117 -0.042 0.000 1.021 62 I CA -0.432 60.940 61.300 0.121 0.000 1.091 62 I CB 1.015 39.067 38.000 0.087 0.000 1.242 62 I HN 0.379 nan 8.210 nan 0.000 0.439 63 F N 3.617 123.685 119.950 0.197 0.000 2.425 63 F HA 0.614 5.142 4.527 0.001 0.000 0.331 63 F C 0.628 176.525 175.800 0.161 0.000 1.085 63 F CA -0.478 57.606 58.000 0.140 0.000 1.028 63 F CB 1.977 41.031 39.000 0.090 0.000 1.177 63 F HN 0.220 nan 8.300 nan 0.000 0.487 64 T N 1.160 115.884 114.554 0.283 0.000 2.933 64 T HA 0.371 4.722 4.350 0.001 0.000 0.305 64 T C -0.537 174.284 174.700 0.202 0.000 1.092 64 T CA -0.663 61.566 62.100 0.216 0.000 1.008 64 T CB 1.195 70.121 68.868 0.096 0.000 1.102 64 T HN 0.752 nan 8.240 nan 0.000 0.469 65 S N 4.531 120.351 115.700 0.200 0.000 2.559 65 S HA 0.178 4.649 4.470 0.001 0.000 0.282 65 S C -1.134 173.568 174.600 0.170 0.000 1.336 65 S CA -0.611 57.720 58.200 0.219 0.000 1.037 65 S CB 0.517 63.916 63.200 0.332 0.000 0.853 65 S HN 0.665 nan 8.310 nan 0.000 0.523 66 P HA -0.034 nan 4.420 nan 0.000 0.226 66 P C 0.060 177.414 177.300 0.090 0.000 1.153 66 P CA 0.495 63.658 63.100 0.105 0.000 0.777 66 P CB 0.000 31.752 31.700 0.087 0.000 0.794 67 R N 0.285 120.865 120.500 0.134 0.000 2.638 67 R HA -0.026 4.315 4.340 0.001 0.000 0.268 67 R C 1.611 177.937 176.300 0.043 0.000 1.006 67 R CA -0.205 55.955 56.100 0.100 0.000 1.088 67 R CB -0.590 29.834 30.300 0.206 0.000 0.950 67 R HN 0.076 nan 8.270 nan 0.000 0.419 68 L N 4.942 126.168 121.223 0.006 0.000 1.990 68 L HA -0.264 4.077 4.340 0.001 0.000 0.213 68 L C 2.573 179.429 176.870 -0.024 0.000 1.072 68 L CA 2.100 56.931 54.840 -0.014 0.000 0.755 68 L CB -0.447 41.595 42.059 -0.028 0.000 0.889 68 L HN 0.693 nan 8.230 nan 0.000 0.432 69 R N -0.498 119.968 120.500 -0.055 0.000 2.117 69 R HA -0.183 4.158 4.340 0.001 0.000 0.243 69 R C 1.956 178.248 176.300 -0.013 0.000 1.143 69 R CA 1.626 57.681 56.100 -0.076 0.000 0.968 69 R CB -1.114 29.032 30.300 -0.256 0.000 0.863 69 R HN 0.419 nan 8.270 nan 0.000 0.444 70 A N 1.431 124.237 122.820 -0.022 0.000 1.898 70 A HA 0.006 4.327 4.320 0.001 0.000 0.214 70 A C 2.241 179.837 177.584 0.020 0.000 1.183 70 A CA 0.795 52.855 52.037 0.038 0.000 0.622 70 A CB -0.281 18.726 19.000 0.012 0.000 0.824 70 A HN 0.300 nan 8.150 nan 0.000 0.444 71 R N -0.364 120.130 120.500 -0.009 0.000 2.075 71 R HA -0.132 4.209 4.340 0.001 0.000 0.232 71 R C 2.450 178.708 176.300 -0.068 0.000 1.126 71 R CA 1.616 57.685 56.100 -0.052 0.000 0.963 71 R CB -0.355 29.927 30.300 -0.030 0.000 0.858 71 R HN 0.674 nan 8.270 nan 0.000 0.435 72 Q N -0.379 119.402 119.800 -0.031 0.000 2.096 72 Q HA -0.140 4.201 4.340 0.001 0.000 0.204 72 Q C 2.016 178.003 176.000 -0.023 0.000 0.982 72 Q CA 1.946 57.735 55.803 -0.023 0.000 0.850 72 Q CB -0.193 28.545 28.738 -0.001 0.000 0.901 72 Q HN 0.324 nan 8.270 nan 0.000 0.422 73 T N 0.859 115.420 114.554 0.012 0.000 2.684 73 T HA -0.139 4.212 4.350 0.001 0.000 0.267 73 T C 2.091 176.736 174.700 -0.092 0.000 1.036 73 T CA 1.411 63.549 62.100 0.063 0.000 1.148 73 T CB -0.359 68.640 68.868 0.219 0.000 0.863 73 T HN 0.059 nan 8.240 nan 0.000 0.436 74 V N 2.242 121.924 119.914 -0.387 0.000 2.282 74 V HA -0.244 3.876 4.120 0.001 0.000 0.249 74 V C 2.415 178.320 176.094 -0.315 0.000 1.057 74 V CA 1.983 63.843 62.300 -0.734 0.000 1.032 74 V CB -0.642 30.775 31.823 -0.676 0.000 0.645 74 V HN 0.444 nan 8.190 nan 0.000 0.447 75 D N -0.165 120.125 120.400 -0.183 0.000 2.117 75 D HA -0.124 4.516 4.640 0.001 0.000 0.197 75 D C 2.130 178.397 176.300 -0.055 0.000 0.987 75 D CA 1.258 55.195 54.000 -0.104 0.000 0.829 75 D CB -0.227 40.529 40.800 -0.074 0.000 0.961 75 D HN 0.366 nan 8.370 nan 0.000 0.460 76 L N 0.185 121.391 121.223 -0.028 0.000 2.056 76 L HA -0.106 4.234 4.340 0.001 0.000 0.207 76 L C 2.493 179.401 176.870 0.063 0.000 1.078 76 L CA 0.494 55.344 54.840 0.016 0.000 0.749 76 L CB -0.198 41.878 42.059 0.029 0.000 0.901 76 L HN -0.077 nan 8.230 nan 0.000 0.433 77 V N -0.074 119.905 119.914 0.107 0.000 2.548 77 V HA -0.187 3.933 4.120 0.001 0.000 0.249 77 V C 1.904 178.170 176.094 0.288 0.000 1.055 77 V CA 1.222 63.665 62.300 0.239 0.000 1.065 77 V CB -0.207 31.863 31.823 0.411 0.000 0.681 77 V HN 0.370 nan 8.190 nan 0.000 0.462 78 L N -0.821 120.475 121.223 0.123 0.000 2.611 78 L HA 0.139 4.480 4.340 0.001 0.000 0.229 78 L C 2.179 179.001 176.870 -0.081 0.000 1.137 78 L CA 0.106 54.947 54.840 0.001 0.000 0.901 78 L CB -0.395 41.620 42.059 -0.073 0.000 1.098 78 L HN 0.166 nan 8.230 nan 0.000 0.456 79 K N 0.954 121.344 120.400 -0.017 0.000 2.103 79 K HA -0.126 4.195 4.320 0.001 0.000 0.207 79 K C -0.350 176.215 176.600 -0.057 0.000 1.048 79 K CA 1.313 57.579 56.287 -0.035 0.000 0.930 79 K CB -1.096 31.398 32.500 -0.009 0.000 0.716 79 K HN 0.295 nan 8.250 nan 0.000 0.444 80 P HA -0.085 nan 4.420 nan 0.000 0.228 80 P C -0.071 177.131 177.300 -0.163 0.000 1.151 80 P CA 0.476 63.535 63.100 -0.068 0.000 0.770 80 P CB 0.092 31.805 31.700 0.022 0.000 0.786 81 L N -0.262 120.810 121.223 -0.253 0.000 2.436 81 L HA 0.174 4.515 4.340 0.001 0.000 0.265 81 L C 1.110 177.891 176.870 -0.149 0.000 1.168 81 L CA -0.105 54.581 54.840 -0.257 0.000 0.815 81 L CB 0.216 42.077 42.059 -0.330 0.000 1.109 81 L HN -0.074 nan 8.230 nan 0.000 0.462 82 S N -0.089 115.537 115.700 -0.124 0.000 2.669 82 S HA 0.260 4.731 4.470 0.001 0.000 0.270 82 S C 0.594 175.143 174.600 -0.086 0.000 1.225 82 S CA -0.658 57.490 58.200 -0.087 0.000 0.991 82 S CB 0.892 64.051 63.200 -0.068 0.000 0.987 82 S HN 0.570 nan 8.310 nan 0.000 0.552 83 D N 0.825 121.185 120.400 -0.068 0.000 2.117 83 D HA -0.128 4.513 4.640 0.001 0.000 0.197 83 D C 1.749 178.012 176.300 -0.063 0.000 0.987 83 D CA 1.746 55.709 54.000 -0.063 0.000 0.829 83 D CB -0.480 40.290 40.800 -0.050 0.000 0.961 83 D HN 0.886 nan 8.370 nan 0.000 0.460 84 E N 0.586 120.752 120.200 -0.057 0.000 2.097 84 E HA -0.246 4.105 4.350 0.001 0.000 0.196 84 E C 1.970 178.531 176.600 -0.065 0.000 1.000 84 E CA 1.269 57.637 56.400 -0.054 0.000 0.804 84 E CB 0.089 29.762 29.700 -0.045 0.000 0.740 84 E HN 0.339 nan 8.360 nan 0.000 0.454 85 Q N -0.154 119.600 119.800 -0.077 0.000 2.050 85 Q HA -0.169 4.172 4.340 0.001 0.000 0.202 85 Q C 2.393 178.332 176.000 -0.101 0.000 0.980 85 Q CA 1.365 57.112 55.803 -0.094 0.000 0.840 85 Q CB -0.218 28.446 28.738 -0.124 0.000 0.898 85 Q HN 0.261 nan 8.270 nan 0.000 0.424 86 R N 0.224 120.661 120.500 -0.105 0.000 2.148 86 R HA -0.007 4.334 4.340 0.001 0.000 0.223 86 R C 2.262 178.508 176.300 -0.090 0.000 1.088 86 R CA 0.774 56.812 56.100 -0.103 0.000 0.985 86 R CB -0.220 30.019 30.300 -0.102 0.000 0.880 86 R HN 0.210 nan 8.270 nan 0.000 0.451 87 A N 1.573 124.346 122.820 -0.078 0.000 1.933 87 A HA -0.173 4.148 4.320 0.001 0.000 0.218 87 A C 1.649 179.185 177.584 -0.080 0.000 1.175 87 A CA 1.297 53.291 52.037 -0.071 0.000 0.628 87 A CB -0.161 18.804 19.000 -0.058 0.000 0.814 87 A HN 0.196 nan 8.150 nan 0.000 0.444 88 K N -0.913 119.437 120.400 -0.084 0.000 2.525 88 K HA 0.238 4.559 4.320 0.001 0.000 0.192 88 K C -0.520 176.005 176.600 -0.125 0.000 1.029 88 K CA 0.242 56.473 56.287 -0.093 0.000 1.029 88 K CB -0.029 32.424 32.500 -0.079 0.000 0.814 88 K HN 0.467 nan 8.250 nan 0.000 0.503 89 I N 1.008 121.500 120.570 -0.130 0.000 2.465 89 I HA 0.235 4.405 4.170 0.001 0.000 0.291 89 I C -0.379 175.627 176.117 -0.185 0.000 1.014 89 I CA -0.851 60.355 61.300 -0.156 0.000 1.093 89 I CB 1.881 39.817 38.000 -0.107 0.000 1.267 89 I HN -0.139 nan 8.210 nan 0.000 0.431 90 R N 4.774 125.104 120.500 -0.285 0.000 2.338 90 R HA 0.678 5.019 4.340 0.001 0.000 0.317 90 R C -1.294 174.874 176.300 -0.220 0.000 0.968 90 R CA -0.732 55.199 56.100 -0.282 0.000 0.849 90 R CB 2.197 32.221 30.300 -0.460 0.000 1.128 90 R HN 0.309 nan 8.270 nan 0.000 0.448 91 V N 4.409 124.233 119.914 -0.149 0.000 2.409 91 V HA 0.338 4.459 4.120 0.001 0.000 0.291 91 V C -0.428 175.594 176.094 -0.121 0.000 1.020 91 V CA -0.728 61.490 62.300 -0.136 0.000 0.848 91 V CB 1.893 33.651 31.823 -0.108 0.000 0.990 91 V HN 0.448 nan 8.190 nan 0.000 0.430 92 V N 5.727 125.523 119.914 -0.196 0.000 2.378 92 V HA 0.387 4.508 4.120 0.001 0.000 0.288 92 V C -0.024 176.084 176.094 0.022 0.000 1.016 92 V CA -0.762 61.468 62.300 -0.118 0.000 0.840 92 V CB 1.884 33.523 31.823 -0.306 0.000 0.994 92 V HN 0.590 nan 8.190 nan 0.000 0.431 93 V N 3.891 123.859 119.914 0.091 0.000 2.508 93 V HA 0.279 4.400 4.120 0.001 0.000 0.281 93 V C -0.042 176.188 176.094 0.226 0.000 1.041 93 V CA 0.180 62.563 62.300 0.138 0.000 1.016 93 V CB 1.211 33.094 31.823 0.100 0.000 0.984 93 V HN 0.915 nan 8.190 nan 0.000 0.478 94 D N 3.339 123.890 120.400 0.251 0.000 2.542 94 D HA 0.207 4.848 4.640 0.001 0.000 0.252 94 D C 0.529 176.957 176.300 0.213 0.000 1.222 94 D CA -0.463 53.706 54.000 0.283 0.000 0.895 94 D CB 1.849 42.835 40.800 0.309 0.000 1.207 94 D HN 0.545 nan 8.370 nan 0.000 0.558 95 D N 2.046 122.559 120.400 0.188 0.000 2.263 95 D HA -0.150 4.491 4.640 0.001 0.000 0.208 95 D C 0.951 177.319 176.300 0.112 0.000 0.971 95 D CA 0.786 54.864 54.000 0.130 0.000 0.867 95 D CB 0.386 41.244 40.800 0.096 0.000 0.929 95 D HN 0.369 nan 8.370 nan 0.000 0.492 96 D N -0.614 119.867 120.400 0.136 0.000 2.311 96 D HA -0.095 4.546 4.640 0.001 0.000 0.212 96 D C 1.316 177.677 176.300 0.102 0.000 0.972 96 D CA 0.476 54.536 54.000 0.099 0.000 0.887 96 D CB 0.064 40.932 40.800 0.112 0.000 0.915 96 D HN 0.363 nan 8.370 nan 0.000 0.497 97 L N 0.545 121.854 121.223 0.143 0.000 2.700 97 L HA 0.165 4.506 4.340 0.001 0.000 0.234 97 L C 1.056 178.052 176.870 0.211 0.000 1.156 97 L CA -0.355 54.594 54.840 0.182 0.000 0.946 97 L CB 0.130 42.307 42.059 0.197 0.000 1.216 97 L HN -0.075 nan 8.230 nan 0.000 0.493 98 R N 0.088 120.670 120.500 0.135 0.000 2.801 98 R HA 0.141 4.482 4.340 0.001 0.000 0.273 98 R C 0.080 176.375 176.300 -0.009 0.000 1.080 98 R CA -0.616 55.529 56.100 0.075 0.000 1.197 98 R CB 0.502 30.801 30.300 -0.000 0.000 1.109 98 R HN -0.160 nan 8.270 nan 0.000 0.535 99 E N 0.723 120.741 120.200 -0.304 0.000 2.390 99 E HA -0.048 4.302 4.350 0.001 0.000 0.261 99 E C -0.789 175.735 176.600 -0.125 0.000 1.076 99 E CA -0.576 55.689 56.400 -0.224 0.000 0.905 99 E CB 0.441 29.878 29.700 -0.438 0.000 0.984 99 E HN 0.492 nan 8.360 nan 0.000 0.427 100 W N 3.041 124.191 121.300 -0.249 0.000 2.480 100 W HA -0.090 4.571 4.660 0.001 0.000 0.337 100 W C -0.344 175.815 176.519 -0.600 0.000 1.201 100 W CA 0.529 57.669 57.345 -0.342 0.000 1.309 100 W CB 0.126 29.420 29.460 -0.277 0.000 1.168 100 W HN 0.581 nan 8.180 nan 0.000 0.566 101 E N 4.689 124.926 120.200 0.063 0.000 2.105 101 E HA -0.021 4.330 4.350 0.001 0.000 0.285 101 E C 0.004 176.670 176.600 0.110 0.000 1.055 101 E CA -0.257 56.136 56.400 -0.013 0.000 0.843 101 E CB 0.391 30.096 29.700 0.009 0.000 1.067 101 E HN 0.347 nan 8.360 nan 0.000 0.398 102 Y N 2.378 122.806 120.300 0.214 0.000 2.544 102 Y HA 0.063 4.614 4.550 0.001 0.000 0.286 102 Y C 1.682 177.538 175.900 -0.073 0.000 1.141 102 Y CA 0.521 58.696 58.100 0.124 0.000 1.299 102 Y CB -0.269 38.318 38.460 0.213 0.000 1.030 102 Y HN 0.853 nan 8.280 nan 0.000 0.543 103 G N 0.857 109.704 108.800 0.079 0.000 2.622 103 G HA2 -0.463 3.497 3.960 0.001 0.000 0.307 103 G HA3 -0.463 3.497 3.960 0.001 0.000 0.307 103 G C 0.919 175.750 174.900 -0.115 0.000 1.226 103 G CA 0.848 45.913 45.100 -0.059 0.000 0.997 103 G HN 0.288 nan 8.290 nan 0.000 0.551 104 D N -0.280 119.943 120.400 -0.295 0.000 2.228 104 D HA -0.052 4.589 4.640 0.001 0.000 0.203 104 D C 2.006 178.254 176.300 -0.088 0.000 0.988 104 D CA 1.742 55.605 54.000 -0.228 0.000 0.864 104 D CB -0.227 40.391 40.800 -0.304 0.000 0.928 104 D HN 0.469 nan 8.370 nan 0.000 0.469 105 Y N 0.258 120.506 120.300 -0.086 0.000 2.466 105 Y HA 0.216 4.767 4.550 0.001 0.000 0.272 105 Y C 0.686 176.522 175.900 -0.107 0.000 1.169 105 Y CA -0.764 57.210 58.100 -0.210 0.000 1.285 105 Y CB -0.903 37.303 38.460 -0.423 0.000 1.078 105 Y HN -0.129 nan 8.280 nan 0.000 0.523 106 E N 1.265 121.572 120.200 0.178 0.000 2.529 106 E HA 0.351 4.702 4.350 0.001 0.000 0.259 106 E C 0.870 177.531 176.600 0.102 0.000 0.966 106 E CA 1.154 57.725 56.400 0.286 0.000 0.937 106 E CB -0.057 29.840 29.700 0.329 0.000 0.923 106 E HN 0.527 nan 8.360 nan 0.000 0.468 110 T N -0.517 114.140 114.554 0.171 0.000 2.607 110 T HA -0.216 4.135 4.350 0.001 0.000 0.267 110 T C 1.739 176.413 174.700 -0.044 0.000 1.049 110 T CA 2.387 64.551 62.100 0.106 0.000 1.162 110 T CB -0.363 68.648 68.868 0.238 0.000 0.863 110 T HN 0.741 nan 8.240 nan 0.000 0.424 111 R N 1.811 122.299 120.500 -0.020 0.000 2.117 111 R HA -0.167 4.174 4.340 0.001 0.000 0.243 111 R C 2.033 178.267 176.300 -0.110 0.000 1.143 111 R CA 2.052 58.123 56.100 -0.049 0.000 0.968 111 R CB -0.516 29.765 30.300 -0.032 0.000 0.863 111 R HN 0.472 nan 8.270 nan 0.000 0.444 112 E N 0.709 120.825 120.200 -0.140 0.000 2.107 112 E HA -0.087 4.264 4.350 0.001 0.000 0.191 112 E C 2.152 178.584 176.600 -0.280 0.000 0.982 112 E CA 1.268 57.562 56.400 -0.176 0.000 0.809 112 E CB -0.123 29.482 29.700 -0.158 0.000 0.756 112 E HN 0.403 nan 8.360 nan 0.000 0.459 113 I N 0.913 121.226 120.570 -0.428 0.000 2.179 113 I HA -0.300 3.871 4.170 0.001 0.000 0.242 113 I C 2.268 177.996 176.117 -0.648 0.000 1.088 113 I CA 1.121 61.956 61.300 -0.774 0.000 1.357 113 I CB -0.199 37.054 38.000 -1.245 0.000 1.051 113 I HN 0.076 nan 8.210 nan 0.000 0.409 114 I N 0.392 120.717 120.570 -0.408 0.000 2.163 114 I HA -0.330 3.841 4.170 0.001 0.000 0.243 114 I C 2.610 178.610 176.117 -0.194 0.000 1.085 114 I CA 1.600 62.755 61.300 -0.242 0.000 1.347 114 I CB -0.468 37.479 38.000 -0.088 0.000 1.044 114 I HN 0.233 nan 8.210 nan 0.000 0.408 115 E N 0.486 120.586 120.200 -0.167 0.000 2.070 115 E HA -0.290 4.061 4.350 0.001 0.000 0.197 115 E C 2.214 178.734 176.600 -0.134 0.000 1.004 115 E CA 1.666 57.991 56.400 -0.125 0.000 0.805 115 E CB -0.170 29.467 29.700 -0.105 0.000 0.744 115 E HN 0.314 nan 8.360 nan 0.000 0.451 116 L N 1.258 122.374 121.223 -0.179 0.000 2.012 116 L HA -0.200 4.141 4.340 0.001 0.000 0.210 116 L C 2.343 179.129 176.870 -0.141 0.000 1.073 116 L CA 1.759 56.508 54.840 -0.152 0.000 0.748 116 L CB -0.262 41.700 42.059 -0.160 0.000 0.891 116 L HN -0.021 nan 8.230 nan 0.000 0.431 117 R N -0.325 120.046 120.500 -0.215 0.000 2.073 117 R HA -0.219 4.122 4.340 0.001 0.000 0.234 117 R C 2.356 178.598 176.300 -0.097 0.000 1.134 117 R CA 1.814 57.814 56.100 -0.167 0.000 0.952 117 R CB -0.492 29.647 30.300 -0.269 0.000 0.850 117 R HN 0.383 nan 8.270 nan 0.000 0.433 118 K N 1.074 121.418 120.400 -0.095 0.000 2.044 118 K HA -0.182 4.138 4.320 0.001 0.000 0.210 118 K C 2.052 178.626 176.600 -0.044 0.000 1.049 118 K CA 2.176 58.431 56.287 -0.055 0.000 0.927 118 K CB -0.182 32.288 32.500 -0.050 0.000 0.713 118 K HN 0.200 nan 8.250 nan 0.000 0.443 119 S N -0.246 115.423 115.700 -0.052 0.000 2.507 119 S HA -0.060 4.411 4.470 0.001 0.000 0.235 119 S C 1.687 176.268 174.600 -0.032 0.000 0.988 119 S CA 0.579 58.755 58.200 -0.039 0.000 0.944 119 S CB -0.140 63.034 63.200 -0.043 0.000 0.762 119 S HN 0.357 nan 8.310 nan 0.000 0.526 120 R N 0.286 120.765 120.500 -0.034 0.000 2.317 120 R HA 0.286 4.626 4.340 0.001 0.000 0.208 120 R C 1.437 177.729 176.300 -0.014 0.000 0.914 120 R CA 0.445 56.532 56.100 -0.023 0.000 1.060 120 R CB -0.086 30.200 30.300 -0.023 0.000 1.015 120 R HN 0.577 nan 8.270 nan 0.000 0.498 121 G N 0.857 109.649 108.800 -0.014 0.000 2.148 121 G HA2 -0.282 3.679 3.960 0.001 0.000 0.254 121 G HA3 -0.282 3.679 3.960 0.001 0.000 0.254 121 G C 0.114 175.016 174.900 0.003 0.000 0.981 121 G CA -0.039 45.058 45.100 -0.005 0.000 0.670 121 G HN 0.178 nan 8.290 nan 0.000 0.528 122 L N -0.119 121.103 121.223 -0.002 0.000 2.454 122 L HA 0.434 4.775 4.340 0.001 0.000 0.256 122 L C 0.890 177.773 176.870 0.022 0.000 1.136 122 L CA -0.027 54.821 54.840 0.013 0.000 0.804 122 L CB 0.369 42.432 42.059 0.006 0.000 1.181 122 L HN 0.191 nan 8.230 nan 0.000 0.469 123 D N -0.097 120.334 120.400 0.051 0.000 2.772 123 D HA -0.201 4.440 4.640 0.001 0.000 0.233 123 D C 0.875 177.202 176.300 0.045 0.000 1.143 123 D CA 0.794 54.834 54.000 0.066 0.000 0.700 123 D CB -0.668 40.176 40.800 0.074 0.000 1.076 123 D HN 0.425 nan 8.370 nan 0.000 0.430 124 K N 0.523 120.945 120.400 0.036 0.000 2.103 124 K HA -0.064 4.257 4.320 0.001 0.000 0.204 124 K C 1.875 178.491 176.600 0.028 0.000 1.052 124 K CA 1.484 57.786 56.287 0.026 0.000 0.945 124 K CB 0.186 32.699 32.500 0.022 0.000 0.722 124 K HN 0.342 nan 8.250 nan 0.000 0.443 125 E N -0.534 119.687 120.200 0.034 0.000 2.201 125 E HA 0.039 4.390 4.350 0.001 0.000 0.193 125 E C 0.125 176.746 176.600 0.036 0.000 0.957 125 E CA 0.131 56.550 56.400 0.032 0.000 0.858 125 E CB 0.341 30.059 29.700 0.031 0.000 0.816 125 E HN 0.097 nan 8.360 nan 0.000 0.475 126 R N 0.996 121.525 120.500 0.048 0.000 2.808 126 R HA 0.459 4.800 4.340 0.001 0.000 0.272 126 R C -3.217 173.126 176.300 0.071 0.000 0.995 126 R CA -2.381 53.750 56.100 0.052 0.000 0.917 126 R CB 0.117 30.445 30.300 0.047 0.000 1.217 126 R HN -0.262 nan 8.270 nan 0.000 0.471 127 P HA 0.035 nan 4.420 nan 0.000 0.272 127 P C -0.674 176.717 177.300 0.152 0.000 1.223 127 P CA -0.392 62.769 63.100 0.102 0.000 0.784 127 P CB 0.269 32.017 31.700 0.080 0.000 0.923 128 W N 3.140 124.429 121.300 -0.018 0.000 2.377 128 W HA 0.043 4.703 4.660 0.001 0.000 0.341 128 W C -0.153 176.367 176.519 0.001 0.000 1.240 128 W CA 0.827 58.157 57.345 -0.026 0.000 1.311 128 W CB -0.246 29.158 29.460 -0.093 0.000 1.175 128 W HN 0.249 nan 8.180 nan 0.000 0.571 129 N N 7.308 125.677 118.700 -0.553 0.000 2.594 129 N HA 0.058 4.798 4.740 0.001 0.000 0.280 129 N C 0.484 175.547 175.510 -0.746 0.000 1.156 129 N CA -0.433 52.294 53.050 -0.539 0.000 0.831 129 N CB 0.664 39.086 38.487 -0.109 0.000 1.379 129 N HN 0.718 nan 8.380 nan 0.000 0.536 130 I N 2.304 122.108 120.570 -1.277 0.000 2.264 130 I HA -0.189 3.981 4.170 0.001 0.000 0.248 130 I C 0.928 176.720 176.117 -0.543 0.000 1.111 130 I CA 1.393 62.038 61.300 -1.092 0.000 1.382 130 I CB 0.227 37.354 38.000 -1.454 0.000 1.060 130 I HN 0.553 nan 8.210 nan 0.000 0.418 131 W N 0.508 121.725 121.300 -0.138 0.000 2.392 131 W HA -0.130 4.531 4.660 0.001 0.000 0.279 131 W C 2.653 179.308 176.519 0.226 0.000 1.225 131 W CA 0.616 58.081 57.345 0.200 0.000 1.233 131 W CB -0.525 28.990 29.460 0.092 0.000 1.122 131 W HN 0.059 nan 8.180 nan 0.000 0.561 132 R N 0.180 120.857 120.500 0.295 0.000 2.087 132 R HA -0.059 4.282 4.340 0.001 0.000 0.216 132 R C 1.299 177.739 176.300 0.232 0.000 1.114 132 R CA 1.452 57.696 56.100 0.239 0.000 1.002 132 R CB -0.183 30.208 30.300 0.152 0.000 0.903 132 R HN 0.025 nan 8.270 nan 0.000 0.445 133 D N -0.580 119.927 120.400 0.178 0.000 2.301 133 D HA 0.130 4.771 4.640 0.001 0.000 0.206 133 D C 1.031 177.529 176.300 0.329 0.000 0.979 133 D CA 0.962 55.110 54.000 0.246 0.000 0.874 133 D CB 0.364 41.357 40.800 0.321 0.000 0.968 133 D HN 0.413 nan 8.370 nan 0.000 0.510 134 G N 0.485 109.498 108.800 0.356 0.000 2.601 134 G HA2 -0.288 3.672 3.960 0.001 0.000 0.261 134 G HA3 -0.288 3.672 3.960 0.001 0.000 0.261 134 G C -0.246 174.915 174.900 0.434 0.000 1.289 134 G CA 0.092 45.477 45.100 0.474 0.000 0.920 134 G HN 0.408 nan 8.290 nan 0.000 0.571 135 C N -0.009 119.496 119.300 0.343 0.000 2.482 135 C HA 0.575 5.036 4.460 0.001 0.000 0.317 135 C C 0.260 175.185 174.990 -0.108 0.000 1.197 135 C CA -0.758 58.324 59.018 0.107 0.000 1.432 135 C CB 1.090 28.850 27.740 0.034 0.000 2.062 135 C HN 0.748 nan 8.230 nan 0.000 0.471 136 E N 1.744 121.755 120.200 -0.314 0.000 2.729 136 E HA -0.063 4.288 4.350 0.001 0.000 0.246 136 E C 0.454 176.895 176.600 -0.265 0.000 0.984 136 E CA 0.756 57.005 56.400 -0.253 0.000 0.951 136 E CB -0.067 29.487 29.700 -0.243 0.000 0.914 136 E HN 0.776 nan 8.360 nan 0.000 0.509 137 N N 0.925 119.554 118.700 -0.118 0.000 2.713 137 N HA -0.238 4.503 4.740 0.001 0.000 0.251 137 N C 0.131 175.608 175.510 -0.055 0.000 1.117 137 N CA 0.656 53.660 53.050 -0.078 0.000 0.770 137 N CB -0.560 37.878 38.487 -0.082 0.000 1.137 137 N HN 0.607 nan 8.380 nan 0.000 0.566 138 G N -0.464 108.314 108.800 -0.036 0.000 3.211 138 G HA2 0.541 4.502 3.960 0.001 0.000 0.167 138 G HA3 0.541 4.502 3.960 0.001 0.000 0.167 138 G C -0.966 173.998 174.900 0.106 0.000 1.212 138 G CA -0.532 44.595 45.100 0.046 0.000 0.928 138 G HN 0.138 nan 8.290 nan 0.000 0.607 139 E N 0.217 120.550 120.200 0.221 0.000 2.277 139 E HA 0.435 4.786 4.350 0.001 0.000 0.274 139 E C 0.165 176.959 176.600 0.323 0.000 1.022 139 E CA -0.394 56.093 56.400 0.144 0.000 0.853 139 E CB 1.485 31.108 29.700 -0.128 0.000 1.086 139 E HN 0.557 nan 8.360 nan 0.000 0.397 140 T N -1.082 113.561 114.554 0.149 0.000 2.816 140 T HA 0.051 4.401 4.350 0.001 0.000 0.282 140 T C 1.204 176.004 174.700 0.167 0.000 0.993 140 T CA -0.495 61.735 62.100 0.216 0.000 0.994 140 T CB 1.442 70.373 68.868 0.106 0.000 1.025 140 T HN 0.379 nan 8.240 nan 0.000 0.529 141 T N -0.051 114.692 114.554 0.315 0.000 2.821 141 T HA -0.122 4.229 4.350 0.001 0.000 0.267 141 T C 2.026 176.795 174.700 0.116 0.000 1.046 141 T CA 1.613 63.896 62.100 0.306 0.000 1.139 141 T CB -0.555 68.666 68.868 0.589 0.000 0.871 141 T HN 0.675 nan 8.240 nan 0.000 0.454 142 Q N 0.316 120.141 119.800 0.041 0.000 2.135 142 Q HA -0.184 4.156 4.340 0.001 0.000 0.204 142 Q C 2.442 178.459 176.000 0.028 0.000 0.981 142 Q CA 1.494 57.291 55.803 -0.010 0.000 0.856 142 Q CB -0.217 28.445 28.738 -0.127 0.000 0.902 142 Q HN 0.628 nan 8.270 nan 0.000 0.425 143 Q N 0.245 119.991 119.800 -0.090 0.000 2.119 143 Q HA -0.062 4.278 4.340 0.001 0.000 0.201 143 Q C 2.038 177.868 176.000 -0.282 0.000 0.972 143 Q CA 0.831 56.535 55.803 -0.165 0.000 0.847 143 Q CB 0.059 28.706 28.738 -0.152 0.000 0.903 143 Q HN 0.412 nan 8.270 nan 0.000 0.433 144 I N -0.463 119.813 120.570 -0.490 0.000 2.584 144 I HA -0.049 4.122 4.170 0.001 0.000 0.255 144 I C 1.897 177.663 176.117 -0.585 0.000 1.145 144 I CA 0.725 61.614 61.300 -0.684 0.000 1.462 144 I CB -0.164 37.086 38.000 -1.250 0.000 1.102 144 I HN 0.180 nan 8.210 nan 0.000 0.433 145 G N 1.444 110.016 108.800 -0.379 0.000 2.514 145 G HA2 -0.330 3.631 3.960 0.001 0.000 0.217 145 G HA3 -0.330 3.631 3.960 0.001 0.000 0.217 145 G C 1.528 176.515 174.900 0.145 0.000 1.198 145 G CA 1.184 46.327 45.100 0.072 0.000 0.780 145 G HN 0.389 nan 8.290 nan 0.000 0.565 146 L N 1.691 122.980 121.223 0.111 0.000 1.963 146 L HA -0.199 4.142 4.340 0.001 0.000 0.220 146 L C 3.182 179.965 176.870 -0.145 0.000 1.076 146 L CA 3.007 57.723 54.840 -0.207 0.000 0.772 146 L CB -0.695 41.031 42.059 -0.556 0.000 0.892 146 L HN 0.487 nan 8.230 nan 0.000 0.435 147 R N -0.476 119.936 120.500 -0.146 0.000 2.091 147 R HA -0.193 4.148 4.340 0.001 0.000 0.238 147 R C 2.225 178.494 176.300 -0.052 0.000 1.136 147 R CA 2.169 58.215 56.100 -0.090 0.000 0.959 147 R CB -1.226 29.022 30.300 -0.087 0.000 0.856 147 R HN 0.472 nan 8.270 nan 0.000 0.437 148 L N 1.301 122.484 121.223 -0.067 0.000 2.141 148 L HA -0.094 4.247 4.340 0.001 0.000 0.209 148 L C 2.524 179.347 176.870 -0.079 0.000 1.094 148 L CA 1.296 56.126 54.840 -0.018 0.000 0.763 148 L CB -0.322 41.738 42.059 0.001 0.000 0.908 148 L HN 0.281 nan 8.230 nan 0.000 0.437 149 S N -0.350 115.325 115.700 -0.042 0.000 2.368 149 S HA -0.157 4.314 4.470 0.001 0.000 0.225 149 S C 2.019 176.557 174.600 -0.104 0.000 1.030 149 S CA 1.079 59.248 58.200 -0.052 0.000 0.999 149 S CB -0.199 63.048 63.200 0.078 0.000 0.844 149 S HN 0.369 nan 8.310 nan 0.000 0.459 150 R N 1.180 121.623 120.500 -0.094 0.000 2.091 150 R HA -0.051 4.290 4.340 0.001 0.000 0.238 150 R C 2.571 178.792 176.300 -0.132 0.000 1.136 150 R CA 1.387 57.412 56.100 -0.124 0.000 0.959 150 R CB -0.499 29.762 30.300 -0.065 0.000 0.856 150 R HN 0.421 nan 8.270 nan 0.000 0.437 151 A N 0.913 123.679 122.820 -0.091 0.000 1.930 151 A HA -0.096 4.225 4.320 0.001 0.000 0.217 151 A C 2.119 179.607 177.584 -0.159 0.000 1.175 151 A CA 1.039 53.004 52.037 -0.120 0.000 0.627 151 A CB -0.371 18.631 19.000 0.003 0.000 0.815 151 A HN 0.177 nan 8.150 nan 0.000 0.443 152 I N -0.329 120.134 120.570 -0.179 0.000 2.252 152 I HA -0.258 3.913 4.170 0.001 0.000 0.245 152 I C 3.005 179.005 176.117 -0.195 0.000 1.102 152 I CA 0.956 62.133 61.300 -0.205 0.000 1.385 152 I CB -0.413 37.364 38.000 -0.372 0.000 1.064 152 I HN 0.365 nan 8.210 nan 0.000 0.414 153 A N 1.156 123.855 122.820 -0.202 0.000 1.883 153 A HA -0.245 4.076 4.320 0.001 0.000 0.217 153 A C 2.391 179.862 177.584 -0.187 0.000 1.186 153 A CA 1.745 53.668 52.037 -0.190 0.000 0.624 153 A CB -0.671 18.216 19.000 -0.189 0.000 0.822 153 A HN 0.330 nan 8.150 nan 0.000 0.444 154 R N -0.691 119.680 120.500 -0.215 0.000 2.096 154 R HA -0.061 4.280 4.340 0.001 0.000 0.235 154 R C 2.003 178.155 176.300 -0.246 0.000 1.127 154 R CA 1.606 57.571 56.100 -0.225 0.000 0.968 154 R CB -0.502 29.644 30.300 -0.256 0.000 0.861 154 R HN 0.605 nan 8.270 nan 0.000 0.440 155 I N 0.589 121.003 120.570 -0.259 0.000 2.252 155 I HA -0.252 3.919 4.170 0.001 0.000 0.245 155 I C 2.330 178.331 176.117 -0.193 0.000 1.102 155 I CA 1.338 62.494 61.300 -0.240 0.000 1.385 155 I CB -0.199 37.741 38.000 -0.100 0.000 1.064 155 I HN 0.201 nan 8.210 nan 0.000 0.414 156 Q N 0.222 119.977 119.800 -0.074 0.000 2.172 156 Q HA -0.183 4.158 4.340 0.001 0.000 0.200 156 Q C 1.912 177.906 176.000 -0.010 0.000 0.964 156 Q CA 1.243 57.076 55.803 0.051 0.000 0.855 156 Q CB -0.119 28.601 28.738 -0.030 0.000 0.918 156 Q HN 0.419 nan 8.270 nan 0.000 0.444 157 N N 0.797 119.442 118.700 -0.092 0.000 2.084 157 N HA -0.162 4.579 4.740 0.001 0.000 0.190 157 N C 1.555 176.985 175.510 -0.134 0.000 1.030 157 N CA 1.229 54.219 53.050 -0.099 0.000 0.849 157 N CB -0.182 38.239 38.487 -0.110 0.000 1.012 157 N HN 0.139 nan 8.380 nan 0.000 0.423 158 L N -0.531 120.565 121.223 -0.212 0.000 2.042 158 L HA -0.222 4.119 4.340 0.001 0.000 0.210 158 L C 2.225 178.848 176.870 -0.412 0.000 1.076 158 L CA 1.527 56.129 54.840 -0.396 0.000 0.749 158 L CB -0.743 41.073 42.059 -0.405 0.000 0.893 158 L HN 0.423 nan 8.230 nan 0.000 0.432 159 H N -0.925 118.078 119.070 -0.112 0.000 2.289 159 H HA -0.232 4.325 4.556 0.001 0.000 0.296 159 H C 2.560 177.858 175.328 -0.050 0.000 1.091 159 H CA 1.541 57.604 56.048 0.026 0.000 1.274 159 H CB 0.047 29.894 29.762 0.140 0.000 1.364 159 H HN 0.182 nan 8.280 nan 0.000 0.490 160 R N 1.282 121.808 120.500 0.043 0.000 2.091 160 R HA -0.146 4.194 4.340 0.001 0.000 0.238 160 R C 2.031 178.328 176.300 -0.006 0.000 1.136 160 R CA 1.672 57.759 56.100 -0.021 0.000 0.959 160 R CB 0.046 30.320 30.300 -0.044 0.000 0.856 160 R HN 0.306 nan 8.270 nan 0.000 0.437 161 K N -1.026 119.348 120.400 -0.044 0.000 2.025 161 K HA -0.159 4.162 4.320 0.001 0.000 0.207 161 K C 2.037 178.690 176.600 0.088 0.000 1.049 161 K CA 1.825 58.105 56.287 -0.010 0.000 0.933 161 K CB -0.297 32.172 32.500 -0.052 0.000 0.714 161 K HN 0.499 nan 8.250 nan 0.000 0.438 162 H N 0.452 119.586 119.070 0.107 0.000 2.319 162 H HA -0.171 4.386 4.556 0.002 0.000 0.299 162 H C 2.533 177.907 175.328 0.076 0.000 1.092 162 H CA 1.477 57.593 56.048 0.113 0.000 1.302 162 H CB 0.089 29.953 29.762 0.171 0.000 1.373 162 H HN 0.286 nan 8.280 nan 0.000 0.497 163 Q N 1.128 121.041 119.800 0.187 0.000 2.030 163 Q HA -0.198 4.143 4.340 0.001 0.000 0.204 163 Q C 2.545 178.584 176.000 0.065 0.000 0.986 163 Q CA 2.189 58.047 55.803 0.093 0.000 0.843 163 Q CB -0.107 28.650 28.738 0.031 0.000 0.904 163 Q HN 0.458 nan 8.270 nan 0.000 0.420 164 S N -0.054 115.678 115.700 0.054 0.000 2.419 164 S HA -0.180 4.291 4.470 0.001 0.000 0.235 164 S C 1.206 175.836 174.600 0.050 0.000 1.019 164 S CA 1.447 59.670 58.200 0.039 0.000 0.982 164 S CB -0.310 62.906 63.200 0.027 0.000 0.789 164 S HN 0.541 nan 8.310 nan 0.000 0.490 165 E N 0.847 121.093 120.200 0.078 0.000 2.494 165 E HA 0.329 4.680 4.350 0.001 0.000 0.193 165 E C 1.224 177.860 176.600 0.059 0.000 1.074 165 E CA 0.212 56.656 56.400 0.073 0.000 0.867 165 E CB -0.395 29.364 29.700 0.098 0.000 0.924 165 E HN 0.699 nan 8.360 nan 0.000 0.502 166 G N 1.939 110.772 108.800 0.055 0.000 2.143 166 G HA2 -0.358 3.603 3.960 0.001 0.000 0.249 166 G HA3 -0.358 3.603 3.960 0.001 0.000 0.249 166 G C 0.226 175.149 174.900 0.039 0.000 0.981 166 G CA 0.281 45.404 45.100 0.038 0.000 0.665 166 G HN 0.258 nan 8.290 nan 0.000 0.528 167 R N 0.498 121.033 120.500 0.058 0.000 2.428 167 R HA 0.734 5.075 4.340 0.001 0.000 0.294 167 R C 0.912 177.248 176.300 0.060 0.000 1.000 167 R CA 0.217 56.342 56.100 0.042 0.000 0.960 167 R CB 0.724 31.035 30.300 0.020 0.000 1.076 167 R HN 0.668 nan 8.270 nan 0.000 0.475 168 A N 1.903 124.746 122.820 0.038 0.000 2.425 168 A HA 0.283 4.604 4.320 0.001 0.000 0.242 168 A C -0.403 177.227 177.584 0.077 0.000 1.077 168 A CA 0.152 52.221 52.037 0.052 0.000 0.781 168 A CB 0.618 19.638 19.000 0.033 0.000 1.020 168 A HN 0.552 nan 8.150 nan 0.000 0.494 169 S N 0.830 116.608 115.700 0.130 0.000 2.673 169 S HA 0.377 4.848 4.470 0.001 0.000 0.256 169 S C -1.771 172.997 174.600 0.279 0.000 1.141 169 S CA -0.736 57.614 58.200 0.250 0.000 1.109 169 S CB 0.213 63.741 63.200 0.548 0.000 1.101 169 S HN 0.637 nan 8.310 nan 0.000 0.471 170 D N 4.053 124.580 120.400 0.212 0.000 2.317 170 D HA 0.485 5.126 4.640 0.001 0.000 0.234 170 D C 0.160 176.632 176.300 0.286 0.000 1.112 170 D CA -0.008 54.117 54.000 0.208 0.000 0.840 170 D CB 1.072 41.913 40.800 0.068 0.000 1.078 170 D HN 0.464 nan 8.370 nan 0.000 0.486 174 F N 3.841 123.782 119.950 -0.016 0.000 2.388 174 F HA 0.919 5.446 4.527 0.001 0.000 0.358 174 F C 0.599 176.368 175.800 -0.053 0.000 1.122 174 F CA 0.334 58.312 58.000 -0.036 0.000 1.056 174 F CB 1.773 40.771 39.000 -0.002 0.000 1.155 174 F HN 0.774 nan 8.300 nan 0.000 0.461 175 A N 2.690 125.515 122.820 0.007 0.000 5.168 175 A HA 0.647 4.968 4.320 0.001 0.000 0.202 175 A C -1.019 176.450 177.584 -0.190 0.000 0.857 175 A CA -0.556 51.442 52.037 -0.064 0.000 0.757 175 A CB 1.201 20.255 19.000 0.091 0.000 1.957 175 A HN 0.640 nan 8.150 nan 0.000 0.959 176 H N -1.536 117.658 119.070 0.208 0.000 2.812 176 H HA 0.469 5.026 4.556 0.001 0.000 0.355 176 H C 1.324 176.759 175.328 0.180 0.000 1.207 176 H CA -0.283 55.925 56.048 0.266 0.000 1.217 176 H CB 1.478 31.445 29.762 0.343 0.000 1.874 176 H HN 0.808 nan 8.280 nan 0.000 0.581 177 G N -0.217 108.762 108.800 0.299 0.000 2.453 177 G HA2 -0.244 3.716 3.960 0.001 0.000 0.215 177 G HA3 -0.244 3.716 3.960 0.001 0.000 0.215 177 G C 1.118 176.171 174.900 0.256 0.000 1.201 177 G CA 0.936 46.129 45.100 0.155 0.000 0.784 177 G HN 0.653 nan 8.290 nan 0.000 0.545 178 H N 0.376 119.688 119.070 0.403 0.000 2.299 178 H HA 0.152 4.709 4.556 0.002 0.000 0.302 178 H C 2.979 178.662 175.328 0.593 0.000 1.078 178 H CA 1.075 57.425 56.048 0.504 0.000 1.323 178 H CB -0.008 30.048 29.762 0.490 0.000 1.381 178 H HN 0.389 nan 8.280 nan 0.000 0.498 179 A N 0.715 123.903 122.820 0.612 0.000 1.948 179 A HA -0.185 4.136 4.320 0.001 0.000 0.220 179 A C 2.300 180.180 177.584 0.494 0.000 1.177 179 A CA 1.534 53.862 52.037 0.484 0.000 0.636 179 A CB -0.720 18.494 19.000 0.355 0.000 0.815 179 A HN 0.340 nan 8.150 nan 0.000 0.449 180 L N -1.776 119.667 121.223 0.367 0.000 2.102 180 L HA -0.087 4.253 4.340 0.001 0.000 0.202 180 L C 2.854 179.875 176.870 0.252 0.000 1.076 180 L CA 0.972 55.935 54.840 0.206 0.000 0.761 180 L CB -0.505 41.553 42.059 -0.002 0.000 0.921 180 L HN 0.358 nan 8.230 nan 0.000 0.444 181 R N -0.817 119.859 120.500 0.293 0.000 2.113 181 R HA -0.271 4.070 4.340 0.001 0.000 0.244 181 R C 2.279 178.874 176.300 0.491 0.000 1.142 181 R CA 2.065 58.356 56.100 0.318 0.000 0.953 181 R CB -0.695 29.922 30.300 0.528 0.000 0.860 181 R HN 0.226 nan 8.270 nan 0.000 0.438 182 Y N 0.290 120.939 120.300 0.582 0.000 2.128 182 Y HA -0.287 4.263 4.550 0.001 0.000 0.284 182 Y C 2.104 178.261 175.900 0.428 0.000 1.154 182 Y CA 1.630 60.068 58.100 0.565 0.000 1.149 182 Y CB -0.497 38.312 38.460 0.581 0.000 0.976 182 Y HN -0.007 nan 8.280 nan 0.000 0.505 183 F N -0.099 120.127 119.950 0.460 0.000 2.102 183 F HA -0.191 4.336 4.527 0.002 0.000 0.298 183 F C 2.340 178.310 175.800 0.283 0.000 1.105 183 F CA 1.646 59.840 58.000 0.324 0.000 1.239 183 F CB -0.767 38.351 39.000 0.195 0.000 0.991 183 F HN 0.031 nan 8.300 nan 0.000 0.474 184 A N 0.011 123.086 122.820 0.426 0.000 1.969 184 A HA 0.002 4.323 4.320 0.001 0.000 0.218 184 A C 2.363 180.215 177.584 0.446 0.000 1.169 184 A CA 1.546 53.669 52.037 0.144 0.000 0.635 184 A CB -1.439 17.209 19.000 -0.588 0.000 0.810 184 A HN 0.476 nan 8.150 nan 0.000 0.445 185 A N 0.808 123.965 122.820 0.561 0.000 1.855 185 A HA -0.073 4.248 4.320 0.001 0.000 0.215 185 A C 2.165 180.005 177.584 0.426 0.000 1.191 185 A CA 1.517 53.964 52.037 0.683 0.000 0.613 185 A CB -0.727 18.483 19.000 0.350 0.000 0.829 185 A HN 0.944 nan 8.150 nan 0.000 0.442 186 I N -4.165 116.582 120.570 0.295 0.000 2.439 186 I HA -0.169 4.001 4.170 0.001 0.000 0.251 186 I C 2.356 178.577 176.117 0.174 0.000 1.139 186 I CA 1.166 62.563 61.300 0.161 0.000 1.438 186 I CB -0.594 37.482 38.000 0.127 0.000 1.085 186 I HN 0.610 nan 8.210 nan 0.000 0.427 187 W N 3.994 125.346 121.300 0.086 0.000 2.301 187 W HA -0.307 4.354 4.660 0.002 0.000 0.325 187 W C 2.095 178.719 176.519 0.176 0.000 1.250 187 W CA 2.651 60.031 57.345 0.058 0.000 1.261 187 W CB -0.630 28.869 29.460 0.064 0.000 1.157 187 W HN 0.454 nan 8.180 nan 0.000 0.473 188 F N 0.178 120.299 119.950 0.284 0.000 2.692 188 F HA 0.535 5.063 4.527 0.001 0.000 0.303 188 F C 1.229 177.064 175.800 0.058 0.000 1.114 188 F CA -0.117 57.984 58.000 0.167 0.000 1.361 188 F CB -0.680 38.459 39.000 0.232 0.000 1.063 188 F HN 0.073 nan 8.300 nan 0.000 0.550 189 G N 0.589 109.297 108.800 -0.153 0.000 2.192 189 G HA2 -0.173 3.788 3.960 0.001 0.000 0.193 189 G HA3 -0.173 3.788 3.960 0.001 0.000 0.193 189 G C 0.022 174.743 174.900 -0.298 0.000 0.999 189 G CA -0.097 44.860 45.100 -0.238 0.000 0.659 189 G HN 0.391 nan 8.290 nan 0.000 0.503 190 L N 0.670 121.677 121.223 -0.359 0.000 2.476 190 L HA 0.494 4.835 4.340 0.001 0.000 0.264 190 L C 1.669 178.412 176.870 -0.211 0.000 1.224 190 L CA 1.052 55.712 54.840 -0.300 0.000 0.821 190 L CB 0.299 42.191 42.059 -0.279 0.000 1.101 190 L HN 1.215 nan 8.230 nan 0.000 0.488 191 G N 0.530 109.200 108.800 -0.215 0.000 2.642 191 G HA2 -0.134 3.827 3.960 0.001 0.000 0.231 191 G HA3 -0.134 3.827 3.960 0.001 0.000 0.231 191 G C -0.756 173.991 174.900 -0.255 0.000 1.338 191 G CA -0.271 44.694 45.100 -0.225 0.000 0.883 191 G HN 1.074 nan 8.290 nan 0.000 0.570 192 V N -2.576 117.108 119.914 -0.385 0.000 2.680 192 V HA 0.844 4.965 4.120 0.001 0.000 0.309 192 V C -0.010 175.859 176.094 -0.374 0.000 1.052 192 V CA -0.492 61.591 62.300 -0.362 0.000 0.908 192 V CB 1.892 33.525 31.823 -0.316 0.000 1.001 192 V HN 1.212 nan 8.190 nan 0.000 0.431 193 Q N 3.233 122.894 119.800 -0.232 0.000 2.296 193 Q HA 0.439 4.780 4.340 0.001 0.000 0.262 193 Q C -0.521 175.368 176.000 -0.184 0.000 0.981 193 Q CA 0.632 56.319 55.803 -0.194 0.000 0.905 193 Q CB 0.958 29.622 28.738 -0.124 0.000 1.186 193 Q HN 0.930 nan 8.270 nan 0.000 0.399 194 K N 2.702 122.943 120.400 -0.265 0.000 2.427 194 K HA 0.384 4.704 4.320 0.001 0.000 0.252 194 K C -0.921 175.609 176.600 -0.117 0.000 0.931 194 K CA -0.683 55.479 56.287 -0.209 0.000 0.793 194 K CB 1.084 33.420 32.500 -0.273 0.000 1.211 194 K HN 0.445 nan 8.250 nan 0.000 0.426 195 K N 1.888 122.297 120.400 0.015 0.000 2.355 195 K HA 0.139 4.460 4.320 0.001 0.000 0.270 195 K C -0.658 176.068 176.600 0.211 0.000 1.003 195 K CA -0.397 55.947 56.287 0.095 0.000 0.957 195 K CB 0.599 33.134 32.500 0.059 0.000 0.939 195 K HN 0.571 nan 8.250 nan 0.000 0.482 196 C N 3.168 122.592 119.300 0.206 0.000 2.416 196 C HA 0.136 4.597 4.460 0.001 0.000 0.355 196 C C 1.280 176.326 174.990 0.095 0.000 1.211 196 C CA -0.290 58.830 59.018 0.171 0.000 1.699 196 C CB -1.118 26.676 27.740 0.090 0.000 2.310 196 C HN 0.880 nan 8.230 nan 0.000 0.539 197 E N 0.369 120.622 120.200 0.089 0.000 2.475 197 E HA 0.005 4.356 4.350 0.001 0.000 0.205 197 E C 1.211 177.831 176.600 0.034 0.000 0.822 197 E CA 0.129 56.562 56.400 0.054 0.000 1.240 197 E CB 0.210 29.942 29.700 0.054 0.000 1.222 197 E HN 0.767 nan 8.360 nan 0.000 0.581 198 T N -0.134 114.439 114.554 0.032 0.000 2.748 198 T HA 0.031 4.381 4.350 0.001 0.000 0.304 198 T C 1.559 176.258 174.700 -0.002 0.000 1.041 198 T CA -0.543 61.565 62.100 0.013 0.000 1.033 198 T CB 0.536 69.410 68.868 0.010 0.000 0.995 198 T HN -0.110 nan 8.240 nan 0.000 0.536 199 I N 1.053 121.619 120.570 -0.007 0.000 2.226 199 I HA -0.088 4.083 4.170 0.001 0.000 0.245 199 I C 2.475 178.576 176.117 -0.026 0.000 1.100 199 I CA 1.473 62.765 61.300 -0.013 0.000 1.374 199 I CB -1.873 36.119 38.000 -0.012 0.000 1.057 199 I HN 0.741 nan 8.210 nan 0.000 0.413 200 E N 1.255 121.433 120.200 -0.036 0.000 2.077 200 E HA -0.197 4.154 4.350 0.001 0.000 0.193 200 E C 1.997 178.545 176.600 -0.087 0.000 0.989 200 E CA 1.113 57.478 56.400 -0.058 0.000 0.800 200 E CB -0.300 29.360 29.700 -0.067 0.000 0.746 200 E HN 0.536 nan 8.360 nan 0.000 0.452 201 E N -0.245 119.897 120.200 -0.096 0.000 2.401 201 E HA -0.114 4.236 4.350 0.001 0.000 0.199 201 E C 1.488 178.030 176.600 -0.096 0.000 1.023 201 E CA 0.649 56.955 56.400 -0.156 0.000 0.859 201 E CB 0.076 29.727 29.700 -0.081 0.000 0.780 201 E HN 0.365 nan 8.360 nan 0.000 0.523 202 I N 0.184 120.730 120.570 -0.039 0.000 4.124 202 I HA -0.055 4.116 4.170 0.001 0.000 0.311 202 I C 0.960 177.094 176.117 0.028 0.000 1.259 202 I CA -0.151 61.149 61.300 0.001 0.000 1.315 202 I CB 0.547 38.552 38.000 0.009 0.000 1.223 202 I HN 0.004 nan 8.210 nan 0.000 0.441 203 Q N 1.410 121.214 119.800 0.006 0.000 2.354 203 Q HA 0.114 4.455 4.340 0.001 0.000 0.244 203 Q C -0.091 175.918 176.000 0.014 0.000 0.969 203 Q CA -0.348 55.454 55.803 -0.001 0.000 0.885 203 Q CB 0.593 29.315 28.738 -0.028 0.000 1.241 203 Q HN 0.037 nan 8.270 nan 0.000 0.461 204 N N 1.821 120.475 118.700 -0.076 0.000 2.439 204 N HA 0.025 4.765 4.740 0.001 0.000 0.243 204 N C 0.404 175.803 175.510 -0.185 0.000 1.088 204 N CA -0.350 52.552 53.050 -0.247 0.000 0.940 204 N CB 1.309 39.440 38.487 -0.593 0.000 1.180 204 N HN 0.635 nan 8.380 nan 0.000 0.505 205 V N 0.896 120.755 119.914 -0.090 0.000 3.444 205 V HA 0.074 4.194 4.120 0.001 0.000 0.271 205 V C 0.307 176.345 176.094 -0.093 0.000 1.188 205 V CA 0.085 62.344 62.300 -0.068 0.000 1.168 205 V CB -1.434 30.375 31.823 -0.023 0.000 0.810 205 V HN 0.689 nan 8.190 nan 0.000 0.500 206 K N 1.556 121.856 120.400 -0.167 0.000 4.838 206 K HA -0.174 4.146 4.320 0.001 0.000 0.300 206 K C 0.928 177.459 176.600 -0.114 0.000 0.861 206 K CA 0.732 56.890 56.287 -0.217 0.000 0.929 206 K CB -1.615 30.754 32.500 -0.218 0.000 1.772 206 K HN 0.902 nan 8.250 nan 0.000 0.422 207 S N 0.009 115.695 115.700 -0.023 0.000 2.524 207 S HA 0.091 4.562 4.470 0.001 0.000 0.215 207 S C 0.234 174.967 174.600 0.222 0.000 0.986 207 S CA 0.155 58.421 58.200 0.110 0.000 0.911 207 S CB -0.110 63.196 63.200 0.177 0.000 0.805 207 S HN 0.551 nan 8.310 nan 0.000 0.501 208 Y N -0.814 119.537 120.300 0.085 0.000 2.644 208 Y HA 0.801 5.351 4.550 0.001 0.000 0.338 208 Y C -1.567 174.378 175.900 0.074 0.000 1.119 208 Y CA -1.707 56.455 58.100 0.102 0.000 1.060 208 Y CB 0.687 39.247 38.460 0.166 0.000 1.294 208 Y HN -0.037 nan 8.280 nan 0.000 0.472 209 D N 1.370 121.860 120.400 0.149 0.000 2.378 209 D HA 0.243 4.884 4.640 0.001 0.000 0.265 209 D C -1.950 174.458 176.300 0.179 0.000 1.229 209 D CA 0.004 54.028 54.000 0.040 0.000 0.914 209 D CB 0.405 41.213 40.800 0.014 0.000 1.140 209 D HN 0.712 nan 8.370 nan 0.000 0.516 210 D N 2.905 123.481 120.400 0.292 0.000 2.452 210 D HA 0.095 4.736 4.640 0.001 0.000 0.226 210 D C 0.062 176.534 176.300 0.287 0.000 1.366 210 D CA -0.322 53.843 54.000 0.275 0.000 0.986 210 D CB 1.315 42.285 40.800 0.284 0.000 1.420 210 D HN 0.031 nan 8.370 nan 0.000 0.583 211 D N 1.219 121.723 120.400 0.173 0.000 2.265 211 D HA -0.130 4.510 4.640 0.001 0.000 0.208 211 D C 1.910 178.314 176.300 0.174 0.000 0.977 211 D CA 1.541 55.630 54.000 0.149 0.000 0.871 211 D CB 0.096 40.951 40.800 0.092 0.000 0.925 211 D HN 0.586 nan 8.370 nan 0.000 0.485 212 T N -2.189 112.483 114.554 0.197 0.000 3.113 212 T HA 0.055 4.406 4.350 0.001 0.000 0.256 212 T C 0.799 175.641 174.700 0.237 0.000 1.131 212 T CA -0.118 62.111 62.100 0.215 0.000 1.074 212 T CB -0.003 69.002 68.868 0.228 0.000 0.944 212 T HN -0.181 nan 8.240 nan 0.000 0.516 213 V N 4.191 124.247 119.914 0.237 0.000 2.334 213 V HA 0.354 4.475 4.120 0.001 0.000 0.267 213 V C -2.245 173.978 176.094 0.216 0.000 1.040 213 V CA -2.166 60.216 62.300 0.137 0.000 0.866 213 V CB 0.625 32.456 31.823 0.012 0.000 1.019 213 V HN 0.298 nan 8.190 nan 0.000 0.468 214 P HA -0.014 nan 4.420 nan 0.000 0.265 214 P C -0.705 176.733 177.300 0.230 0.000 1.187 214 P CA 0.036 63.231 63.100 0.157 0.000 0.766 214 P CB 0.243 31.986 31.700 0.071 0.000 0.820 215 Y N 3.336 123.724 120.300 0.146 0.000 2.359 215 Y HA 0.270 4.821 4.550 0.001 0.000 0.330 215 Y C -0.293 175.642 175.900 0.058 0.000 1.143 215 Y CA -0.112 58.071 58.100 0.138 0.000 1.318 215 Y CB 0.610 39.135 38.460 0.107 0.000 1.234 215 Y HN 0.059 nan 8.280 nan 0.000 0.522 216 V N 7.533 127.130 119.914 -0.528 0.000 2.347 216 V HA 0.237 4.358 4.120 0.001 0.000 0.280 216 V C -0.263 175.443 176.094 -0.646 0.000 1.021 216 V CA -1.210 60.834 62.300 -0.426 0.000 0.847 216 V CB 1.111 32.772 31.823 -0.270 0.000 0.990 216 V HN 0.626 nan 8.190 nan 0.000 0.444 217 K N 5.143 125.364 120.400 -0.298 0.000 2.292 217 K HA 0.428 4.749 4.320 0.001 0.000 0.290 217 K C -0.552 175.991 176.600 -0.095 0.000 1.083 217 K CA -0.318 55.896 56.287 -0.122 0.000 0.918 217 K CB 0.365 32.914 32.500 0.081 0.000 1.089 217 K HN 0.567 nan 8.250 nan 0.000 0.473 218 L N 3.592 124.753 121.223 -0.103 0.000 2.397 218 L HA 0.062 4.402 4.340 0.001 0.000 0.271 218 L C 1.488 178.357 176.870 -0.002 0.000 1.148 218 L CA 0.095 54.902 54.840 -0.055 0.000 0.825 218 L CB 0.874 42.906 42.059 -0.045 0.000 1.117 218 L HN 0.711 nan 8.230 nan 0.000 0.456 219 E N 0.607 120.813 120.200 0.009 0.000 2.122 219 E HA -0.023 4.328 4.350 0.001 0.000 0.190 219 E C 0.028 176.667 176.600 0.066 0.000 0.977 219 E CA 0.723 57.140 56.400 0.028 0.000 0.820 219 E CB 0.429 30.137 29.700 0.013 0.000 0.770 219 E HN 0.777 nan 8.360 nan 0.000 0.462 220 S N -1.035 114.714 115.700 0.083 0.000 2.685 220 S HA 0.570 5.040 4.470 0.001 0.000 0.282 220 S C -1.015 173.718 174.600 0.222 0.000 1.159 220 S CA -1.059 57.225 58.200 0.139 0.000 0.833 220 S CB 1.296 64.521 63.200 0.041 0.000 1.151 220 S HN 0.243 nan 8.310 nan 0.000 0.485 221 Y N -1.339 118.963 120.300 0.004 0.000 2.728 221 Y HA 0.800 5.351 4.550 0.001 0.000 0.330 221 Y C -0.920 175.000 175.900 0.035 0.000 1.234 221 Y CA -1.430 56.673 58.100 0.005 0.000 1.070 221 Y CB 0.783 39.251 38.460 0.013 0.000 1.300 221 Y HN 0.742 nan 8.280 nan 0.000 0.467 222 R N 0.499 121.033 120.500 0.058 0.000 2.711 222 R HA 0.481 4.822 4.340 0.001 0.000 0.284 222 R C -1.485 174.912 176.300 0.162 0.000 0.968 222 R CA -0.930 55.141 56.100 -0.048 0.000 0.924 222 R CB 1.969 32.246 30.300 -0.037 0.000 1.162 222 R HN 1.098 nan 8.270 nan 0.000 0.465 223 H N -0.406 118.686 119.070 0.037 0.000 2.985 223 H HA 0.519 5.076 4.556 0.001 0.000 0.360 223 H C -0.915 174.499 175.328 0.144 0.000 1.221 223 H CA -0.929 55.268 56.048 0.249 0.000 1.121 223 H CB 1.056 30.948 29.762 0.218 0.000 1.854 223 H HN 0.244 nan 8.280 nan 0.000 0.551 224 L N 0.956 122.296 121.223 0.195 0.000 2.400 224 L HA 0.422 4.763 4.340 0.001 0.000 0.264 224 L C 0.672 177.655 176.870 0.188 0.000 1.061 224 L CA -0.950 53.885 54.840 -0.009 0.000 0.799 224 L CB 1.737 43.690 42.059 -0.177 0.000 1.240 224 L HN 0.790 nan 8.230 nan 0.000 0.461 225 V N -4.343 115.625 119.914 0.090 0.000 3.382 225 V HA 0.456 4.577 4.120 0.001 0.000 0.296 225 V C -0.426 175.744 176.094 0.127 0.000 1.529 225 V CA -0.010 62.385 62.300 0.158 0.000 1.048 225 V CB 0.684 32.559 31.823 0.088 0.000 0.878 225 V HN 0.785 nan 8.190 nan 0.000 0.442 226 D N -0.038 120.395 120.400 0.055 0.000 2.692 226 D HA 0.281 4.922 4.640 0.001 0.000 0.303 226 D C -1.133 174.959 176.300 -0.346 0.000 1.278 226 D CA -0.546 53.443 54.000 -0.018 0.000 0.852 226 D CB 1.715 42.474 40.800 -0.069 0.000 1.375 226 D HN 0.036 nan 8.370 nan 0.000 0.453 227 N N 1.043 119.445 118.700 -0.497 0.000 2.440 227 N HA 0.107 4.848 4.740 0.001 0.000 0.265 227 N C -1.592 173.447 175.510 -0.785 0.000 1.239 227 N CA -0.944 51.479 53.050 -1.046 0.000 0.909 227 N CB 1.087 39.338 38.487 -0.394 0.000 1.066 227 N HN 0.160 nan 8.380 nan 0.000 0.474 228 P HA 0.044 nan 4.420 nan 0.000 0.229 228 P C -0.216 176.706 177.300 -0.630 0.000 1.160 228 P CA 0.336 63.047 63.100 -0.648 0.000 0.777 228 P CB -0.066 31.332 31.700 -0.503 0.000 0.814 229 C N -2.597 116.413 119.300 -0.483 0.000 4.614 229 C HA -0.138 4.323 4.460 0.001 0.000 0.300 229 C C 0.154 174.992 174.990 -0.253 0.000 1.301 229 C CA -0.731 58.110 59.018 -0.295 0.000 2.073 229 C CB -3.667 23.919 27.740 -0.256 0.000 1.219 229 C HN 0.131 nan 8.230 nan 0.000 0.772 230 F N 0.369 120.280 119.950 -0.064 0.000 2.379 230 F HA 0.665 5.192 4.527 0.001 0.000 0.332 230 F C 0.489 176.293 175.800 0.007 0.000 1.096 230 F CA -0.749 57.237 58.000 -0.023 0.000 1.105 230 F CB 0.558 39.556 39.000 -0.003 0.000 1.189 230 F HN 0.173 nan 8.300 nan 0.000 0.515 231 L N 4.435 125.775 121.223 0.195 0.000 2.317 231 L HA 0.588 4.929 4.340 0.001 0.000 0.281 231 L C -1.570 175.340 176.870 0.067 0.000 1.024 231 L CA -1.019 53.884 54.840 0.104 0.000 0.810 231 L CB 1.715 43.806 42.059 0.054 0.000 1.240 231 L HN 0.550 nan 8.230 nan 0.000 0.427 232 L N 4.711 125.958 121.223 0.040 0.000 2.617 232 L HA 0.392 4.733 4.340 0.001 0.000 0.259 232 L C -0.577 176.274 176.870 -0.031 0.000 0.995 232 L CA -0.273 54.562 54.840 -0.009 0.000 0.899 232 L CB 1.107 43.163 42.059 -0.005 0.000 1.181 232 L HN 0.517 nan 8.230 nan 0.000 0.437 233 D N 2.608 122.983 120.400 -0.041 0.000 2.363 233 D HA 0.430 5.071 4.640 0.001 0.000 0.240 233 D C 0.144 176.395 176.300 -0.082 0.000 1.236 233 D CA 0.437 54.410 54.000 -0.046 0.000 0.927 233 D CB 1.722 42.505 40.800 -0.028 0.000 1.150 233 D HN 0.725 nan 8.370 nan 0.000 0.458 234 A N 0.186 122.960 122.820 -0.078 0.000 2.546 234 A HA 0.444 4.765 4.320 0.001 0.000 0.243 234 A C 1.387 178.928 177.584 -0.072 0.000 1.063 234 A CA 0.681 52.646 52.037 -0.121 0.000 0.757 234 A CB -0.429 18.548 19.000 -0.038 0.000 0.991 234 A HN 0.981 nan 8.150 nan 0.000 0.503 235 G N 1.698 110.438 108.800 -0.100 0.000 2.189 235 G HA2 -0.042 3.919 3.960 0.001 0.000 0.267 235 G HA3 -0.042 3.919 3.960 0.001 0.000 0.267 235 G C 0.967 175.806 174.900 -0.103 0.000 0.975 235 G CA 0.758 45.814 45.100 -0.072 0.000 0.644 235 G HN 2.013 nan 8.290 nan 0.000 0.537 236 G N -0.590 108.140 108.800 -0.117 0.000 2.594 236 G HA2 0.513 4.474 3.960 0.001 0.000 0.243 236 G HA3 0.513 4.474 3.960 0.001 0.000 0.243 236 G C -0.062 174.736 174.900 -0.170 0.000 1.229 236 G CA -0.056 44.967 45.100 -0.128 0.000 0.843 236 G HN 0.761 nan 8.290 nan 0.000 0.578 237 I N 0.467 120.929 120.570 -0.180 0.000 2.582 237 I HA 0.549 4.720 4.170 0.001 0.000 0.292 237 I C 0.435 176.427 176.117 -0.209 0.000 1.066 237 I CA -0.795 60.381 61.300 -0.208 0.000 1.053 237 I CB 2.507 40.391 38.000 -0.193 0.000 1.241 237 I HN 0.662 nan 8.210 nan 0.000 0.421 238 G N 4.107 112.762 108.800 -0.242 0.000 2.519 238 G HA2 0.670 4.630 3.960 0.001 0.000 0.307 238 G HA3 0.670 4.630 3.960 0.001 0.000 0.307 238 G C -1.544 173.205 174.900 -0.253 0.000 1.266 238 G CA -0.464 44.479 45.100 -0.262 0.000 0.970 238 G HN 0.291 nan 8.290 nan 0.000 0.481 239 V N 2.030 121.800 119.914 -0.241 0.000 2.349 239 V HA 0.414 4.535 4.120 0.001 0.000 0.284 239 V C -0.150 175.741 176.094 -0.339 0.000 1.014 239 V CA -0.442 61.727 62.300 -0.218 0.000 0.826 239 V CB 0.912 32.690 31.823 -0.076 0.000 1.009 239 V HN 0.552 nan 8.190 nan 0.000 0.431 240 L N 3.738 124.659 121.223 -0.502 0.000 2.331 240 L HA 0.837 5.178 4.340 0.001 0.000 0.275 240 L C 0.398 176.920 176.870 -0.580 0.000 1.022 240 L CA 0.217 54.571 54.840 -0.810 0.000 0.812 240 L CB 1.956 43.000 42.059 -1.690 0.000 1.257 240 L HN 0.747 nan 8.230 nan 0.000 0.435 241 S N 0.386 115.864 115.700 -0.371 0.000 3.636 241 S HA 0.580 5.051 4.470 0.001 0.000 0.304 241 S C -2.053 172.308 174.600 -0.399 0.000 1.165 241 S CA -0.388 57.661 58.200 -0.251 0.000 1.244 241 S CB 0.632 63.778 63.200 -0.090 0.000 1.621 241 S HN 0.382 nan 8.310 nan 0.000 0.537 242 Y N 0.412 120.785 120.300 0.121 0.000 2.544 242 Y HA 0.714 5.264 4.550 0.001 0.000 0.342 242 Y C 0.056 175.932 175.900 -0.039 0.000 1.062 242 Y CA -0.552 57.602 58.100 0.090 0.000 1.023 242 Y CB 1.659 40.168 38.460 0.082 0.000 1.308 242 Y HN 0.787 nan 8.280 nan 0.000 0.457 243 A N 0.462 123.348 122.820 0.110 0.000 2.340 243 A HA 0.477 4.798 4.320 0.001 0.000 0.268 243 A C -0.227 177.318 177.584 -0.065 0.000 1.100 243 A CA -0.201 51.756 52.037 -0.134 0.000 0.803 243 A CB -0.556 18.378 19.000 -0.110 0.000 1.043 243 A HN 1.115 nan 8.150 nan 0.000 0.488 244 H N 0.658 119.694 119.070 -0.055 0.000 2.861 244 H HA -0.192 4.365 4.556 0.001 0.000 0.289 244 H C 0.349 175.737 175.328 0.099 0.000 1.176 244 H CA 1.125 57.182 56.048 0.014 0.000 1.146 244 H CB -2.228 27.582 29.762 0.081 0.000 1.330 244 H HN 0.981 nan 8.280 nan 0.000 0.379 245 H N -3.100 116.044 119.070 0.125 0.000 3.010 245 H HA -0.196 4.360 4.556 0.001 0.000 0.272 245 H C 0.333 175.682 175.328 0.034 0.000 1.151 245 H CA 0.939 57.030 56.048 0.073 0.000 1.159 245 H CB -1.323 28.469 29.762 0.050 0.000 1.295 245 H HN 0.598 nan 8.280 nan 0.000 0.344 246 N N 1.276 120.062 118.700 0.143 0.000 2.457 246 N HA 0.110 4.851 4.740 0.001 0.000 0.250 246 N C 1.144 176.653 175.510 -0.001 0.000 0.982 246 N CA -0.268 52.829 53.050 0.077 0.000 0.941 246 N CB 0.595 39.158 38.487 0.127 0.000 1.120 246 N HN 0.230 nan 8.380 nan 0.000 0.505 247 I N 2.390 122.819 120.570 -0.234 0.000 2.657 247 I HA -0.108 4.063 4.170 0.001 0.000 0.261 247 I C 0.732 176.830 176.117 -0.031 0.000 1.212 247 I CA 1.525 62.527 61.300 -0.497 0.000 1.453 247 I CB -0.048 37.602 38.000 -0.583 0.000 1.092 247 I HN 0.373 nan 8.210 nan 0.000 0.452 248 D N 1.139 121.549 120.400 0.016 0.000 2.348 248 D HA -0.064 4.577 4.640 0.001 0.000 0.216 248 D C 0.552 176.909 176.300 0.095 0.000 0.970 248 D CA 0.767 54.794 54.000 0.045 0.000 0.889 248 D CB -0.047 40.766 40.800 0.022 0.000 0.912 248 D HN 0.612 nan 8.370 nan 0.000 0.524 249 E N 1.495 121.805 120.200 0.184 0.000 2.884 249 E HA 0.160 4.510 4.350 0.001 0.000 0.221 249 E C -2.393 174.345 176.600 0.230 0.000 1.137 249 E CA -1.735 54.775 56.400 0.184 0.000 1.160 249 E CB 1.226 31.051 29.700 0.210 0.000 1.385 249 E HN 0.124 nan 8.360 nan 0.000 0.442 250 P HA 0.028 nan 4.420 nan 0.000 0.266 250 P C -0.737 176.656 177.300 0.155 0.000 1.195 250 P CA 0.153 63.239 63.100 -0.024 0.000 0.768 250 P CB 1.220 32.624 31.700 -0.492 0.000 0.838 251 A N 3.218 126.197 122.820 0.265 0.000 2.539 251 A HA 0.607 4.928 4.320 0.001 0.000 0.296 251 A C -1.297 176.375 177.584 0.146 0.000 1.073 251 A CA -0.912 51.268 52.037 0.238 0.000 0.700 251 A CB 1.214 20.277 19.000 0.106 0.000 1.296 251 A HN 0.572 nan 8.150 nan 0.000 0.405 252 L N 0.802 122.008 121.223 -0.029 0.000 2.292 252 L HA 0.572 4.913 4.340 0.001 0.000 0.284 252 L C 0.219 176.981 176.870 -0.180 0.000 1.065 252 L CA -0.321 54.355 54.840 -0.273 0.000 0.806 252 L CB 1.080 42.787 42.059 -0.587 0.000 1.175 252 L HN 0.871 nan 8.230 nan 0.000 0.431 253 E N 4.819 124.906 120.200 -0.189 0.000 2.227 253 E HA 0.285 4.635 4.350 0.001 0.000 0.282 253 E C -1.135 175.389 176.600 -0.126 0.000 1.015 253 E CA -0.576 55.745 56.400 -0.131 0.000 0.823 253 E CB 1.003 30.637 29.700 -0.110 0.000 1.081 253 E HN 0.646 nan 8.360 nan 0.000 0.396 254 L N 4.389 125.554 121.223 -0.097 0.000 2.328 254 L HA 0.384 4.725 4.340 0.001 0.000 0.280 254 L C -0.008 176.812 176.870 -0.084 0.000 1.111 254 L CA -0.644 54.142 54.840 -0.090 0.000 0.909 254 L CB 0.453 42.469 42.059 -0.072 0.000 1.277 254 L HN 0.509 nan 8.230 nan 0.000 0.433 255 A N 2.430 125.199 122.820 -0.083 0.000 2.289 255 A HA 0.662 4.982 4.320 0.001 0.000 0.298 255 A C 0.707 178.221 177.584 -0.116 0.000 1.208 255 A CA -0.148 51.858 52.037 -0.052 0.000 0.845 255 A CB 0.732 19.766 19.000 0.057 0.000 1.125 255 A HN 0.659 nan 8.150 nan 0.000 0.517 256 G N 1.752 110.471 108.800 -0.135 0.000 2.611 256 G HA2 0.436 4.397 3.960 0.001 0.000 0.273 256 G HA3 0.436 4.397 3.960 0.001 0.000 0.273 256 G C -0.904 173.803 174.900 -0.321 0.000 1.305 256 G CA -0.618 44.330 45.100 -0.252 0.000 1.010 256 G HN 0.528 nan 8.290 nan 0.000 0.509 257 P HA 0.045 nan 4.420 nan 0.000 0.222 257 P C -0.240 176.924 177.300 -0.227 0.000 1.147 257 P CA 0.964 63.788 63.100 -0.461 0.000 0.790 257 P CB -0.083 31.321 31.700 -0.494 0.000 0.780 258 F N -2.637 117.370 119.950 0.095 0.000 2.619 258 F HA 0.528 5.056 4.527 0.001 0.000 0.308 258 F C -0.532 175.320 175.800 0.087 0.000 1.097 258 F CA -2.059 56.016 58.000 0.124 0.000 0.953 258 F CB 0.806 39.851 39.000 0.075 0.000 1.287 258 F HN -0.460 nan 8.300 nan 0.000 0.446 259 V N 1.334 121.432 119.914 0.306 0.000 2.614 259 V HA 0.342 4.463 4.120 0.001 0.000 0.291 259 V C 0.169 176.366 176.094 0.173 0.000 1.049 259 V CA -0.423 61.982 62.300 0.174 0.000 1.038 259 V CB 0.948 32.817 31.823 0.076 0.000 0.980 259 V HN 0.862 nan 8.190 nan 0.000 0.481 260 S N 5.359 121.140 115.700 0.135 0.000 2.554 260 S HA 0.482 4.953 4.470 0.001 0.000 0.278 260 S C -2.253 172.392 174.600 0.076 0.000 1.242 260 S CA -0.836 57.425 58.200 0.103 0.000 1.051 260 S CB 1.118 64.376 63.200 0.095 0.000 0.986 260 S HN 0.698 nan 8.310 nan 0.000 0.502 261 P HA 0.176 nan 4.420 nan 0.000 0.269 261 P C -2.057 175.276 177.300 0.055 0.000 1.215 261 P CA -1.233 61.893 63.100 0.044 0.000 0.780 261 P CB -0.189 31.525 31.700 0.024 0.000 0.898 262 P HA -0.216 nan 4.420 nan 0.000 0.217 262 P C 1.049 178.373 177.300 0.040 0.000 1.151 262 P CA 1.682 64.815 63.100 0.055 0.000 0.849 262 P CB -0.134 31.552 31.700 -0.024 0.000 0.787 263 E N -0.835 119.378 120.200 0.022 0.000 2.333 263 E HA -0.155 4.196 4.350 0.001 0.000 0.198 263 E C 1.281 177.898 176.600 0.029 0.000 1.007 263 E CA 0.721 57.132 56.400 0.019 0.000 0.845 263 E CB -0.218 29.489 29.700 0.011 0.000 0.766 263 E HN 0.408 nan 8.360 nan 0.000 0.507 264 E N 0.491 120.713 120.200 0.037 0.000 2.511 264 E HA 0.061 4.412 4.350 0.001 0.000 0.209 264 E C 0.124 176.754 176.600 0.050 0.000 0.986 264 E CA -0.025 56.399 56.400 0.039 0.000 0.974 264 E CB 0.378 30.099 29.700 0.035 0.000 1.030 264 E HN 0.260 nan 8.360 nan 0.000 0.490 265 E N 1.359 121.597 120.200 0.063 0.000 2.418 265 E HA 0.072 4.423 4.350 0.001 0.000 0.261 265 E C -0.652 175.974 176.600 0.045 0.000 1.070 265 E CA 0.214 56.653 56.400 0.065 0.000 0.931 265 E CB 0.575 30.337 29.700 0.104 0.000 0.954 265 E HN -0.197 nan 8.360 nan 0.000 0.439 266 S N 3.847 119.555 115.700 0.013 0.000 2.516 266 S HA 0.267 4.738 4.470 0.001 0.000 0.268 266 S C -0.629 173.919 174.600 -0.086 0.000 1.251 266 S CA -0.601 57.587 58.200 -0.019 0.000 1.153 266 S CB 1.030 64.217 63.200 -0.022 0.000 1.009 266 S HN 0.462 nan 8.310 nan 0.000 0.479 267 Q N 1.497 121.255 119.800 -0.071 0.000 2.340 267 Q HA 0.303 4.644 4.340 0.001 0.000 0.276 267 Q C -1.154 174.833 176.000 -0.020 0.000 1.048 267 Q CA -0.644 55.080 55.803 -0.133 0.000 0.832 267 Q CB 1.824 30.510 28.738 -0.088 0.000 1.373 267 Q HN 0.769 nan 8.270 nan 0.000 0.409 268 H N -0.051 119.085 119.070 0.110 0.000 2.679 268 H HA 0.269 4.826 4.556 0.001 0.000 0.369 268 H C 0.673 176.138 175.328 0.228 0.000 1.178 268 H CA 0.012 56.145 56.048 0.141 0.000 1.419 268 H CB 0.730 30.570 29.762 0.130 0.000 1.458 268 H HN 0.747 nan 8.280 nan 0.000 0.605 269 G N 0.756 109.724 108.800 0.280 0.000 2.636 269 G HA2 -0.045 3.916 3.960 0.001 0.000 0.246 269 G HA3 -0.045 3.916 3.960 0.001 0.000 0.246 269 G C -0.123 174.777 174.900 -0.000 0.000 1.216 269 G CA -0.459 44.745 45.100 0.174 0.000 0.854 269 G HN 0.622 nan 8.290 nan 0.000 0.572 270 D N -1.407 118.837 120.400 -0.260 0.000 2.371 270 D HA 0.462 5.103 4.640 0.001 0.000 0.242 270 D C 0.735 176.888 176.300 -0.244 0.000 1.218 270 D CA 0.497 54.133 54.000 -0.607 0.000 0.945 270 D CB 1.221 41.745 40.800 -0.460 0.000 1.137 270 D HN 0.375 nan 8.370 nan 0.000 0.464 271 V N 0.000 119.784 119.914 -0.216 0.000 2.409 271 V HA 0.000 4.121 4.120 0.001 0.000 0.244 271 V CA 0.000 62.239 62.300 -0.101 0.000 1.235 271 V CB 0.000 31.782 31.823 -0.068 0.000 1.184 271 V HN 0.000 nan 8.190 nan 0.000 0.556