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 1npy_1_D DATA FIRST_RESID 1 DATA SEQUENCE MINKDTQLCM SLSGRPSNFG TTFHNYLYDK LGLNFIYKAF TTQDIEHAIK DATA SEQUENCE GVRALGIRGC AVSMPFKETC MPFLDEIHPS AQAIESVNTI VNDNGFLRAY DATA SEQUENCE NTDYIAIVKL IEKYHLNKNA KVIVHGSGGM AKAVVAAFKN SGFEKLKIYA DATA SEQUENCE RNVKTGQYLA ALYGYAYINS LENQQADILV NVTSIGMKGG KEEMDLAFPK DATA SEQUENCE AFIDNASVAF DVVAMPVETP FIRYAQARGK QTISGAAVIV LQAVEQFELY DATA SEQUENCE THQRPSDELI AEAAAFARTK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 I N 2.805 123.389 120.570 0.022 0.000 2.648 2 I HA 0.170 4.340 4.170 -0.000 0.000 0.284 2 I C -0.386 175.729 176.117 -0.002 0.000 1.153 2 I CA 0.028 61.334 61.300 0.011 0.000 1.426 2 I CB 0.080 38.089 38.000 0.015 0.000 1.381 2 I HN 0.613 nan 8.210 nan 0.000 0.571 3 N N 4.220 122.910 118.700 -0.017 0.000 2.761 3 N HA 0.306 5.046 4.740 -0.000 0.000 0.283 3 N C 0.177 175.665 175.510 -0.037 0.000 1.377 3 N CA -1.075 51.962 53.050 -0.022 0.000 0.791 3 N CB 0.578 39.054 38.487 -0.019 0.000 1.540 3 N HN 0.499 nan 8.380 nan 0.000 0.539 4 K N -1.390 118.989 120.400 -0.036 0.000 2.209 4 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 4 K C -0.317 176.244 176.600 -0.065 0.000 1.048 4 K CA 1.369 57.629 56.287 -0.045 0.000 0.940 4 K CB -0.203 32.276 32.500 -0.035 0.000 0.729 4 K HN 0.443 nan 8.250 nan 0.000 0.451 5 D N 1.281 121.640 120.400 -0.068 0.000 2.340 5 D HA -0.002 4.637 4.640 -0.000 0.000 0.220 5 D C -0.139 176.074 176.300 -0.145 0.000 1.039 5 D CA 0.404 54.348 54.000 -0.094 0.000 0.866 5 D CB 0.162 40.920 40.800 -0.070 0.000 0.913 5 D HN 0.150 nan 8.370 nan 0.000 0.523 6 T N 2.022 116.494 114.554 -0.137 0.000 2.902 6 T HA 0.029 4.378 4.350 -0.000 0.000 0.301 6 T C 0.598 175.117 174.700 -0.301 0.000 1.012 6 T CA 0.158 62.140 62.100 -0.196 0.000 1.151 6 T CB 0.889 69.689 68.868 -0.114 0.000 0.946 6 T HN 0.030 nan 8.240 nan 0.000 0.542 7 Q N 1.592 121.055 119.800 -0.561 0.000 2.261 7 Q HA 0.440 4.780 4.340 -0.000 0.000 0.252 7 Q C -0.540 175.159 176.000 -0.502 0.000 0.915 7 Q CA -0.826 54.576 55.803 -0.668 0.000 0.915 7 Q CB 1.184 29.196 28.738 -1.210 0.000 1.204 7 Q HN 0.419 nan 8.270 nan 0.000 0.421 8 L N 2.421 123.462 121.223 -0.304 0.000 2.289 8 L HA 0.393 4.733 4.340 -0.000 0.000 0.285 8 L C -1.269 175.492 176.870 -0.181 0.000 1.049 8 L CA -0.101 54.639 54.840 -0.167 0.000 0.804 8 L CB 1.010 43.002 42.059 -0.113 0.000 1.195 8 L HN 0.732 nan 8.230 nan 0.000 0.428 9 C N 5.937 125.181 119.300 -0.095 0.000 2.562 9 C HA 0.893 5.352 4.460 -0.000 0.000 0.332 9 C C 0.194 174.860 174.990 -0.541 0.000 1.201 9 C CA -0.739 58.129 59.018 -0.251 0.000 1.803 9 C CB 1.310 29.035 27.740 -0.025 0.000 2.328 9 C HN 0.994 nan 8.230 nan 0.000 0.500 10 M N 0.888 120.066 119.600 -0.704 0.000 3.008 10 M HA 0.740 5.220 4.480 -0.000 0.000 0.271 10 M C -0.906 175.139 176.300 -0.425 0.000 1.265 10 M CA -0.279 54.602 55.300 -0.698 0.000 0.817 10 M CB 1.850 34.326 32.600 -0.207 0.000 1.638 10 M HN 0.601 nan 8.290 nan 0.000 0.479 11 S N 0.302 115.941 115.700 -0.103 0.000 2.599 11 S HA 0.885 5.355 4.470 -0.000 0.000 0.287 11 S C -1.292 173.414 174.600 0.177 0.000 1.105 11 S CA -0.824 57.456 58.200 0.133 0.000 0.899 11 S CB 2.089 65.465 63.200 0.293 0.000 1.100 11 S HN 0.780 nan 8.310 nan 0.000 0.482 12 L N 2.258 123.594 121.223 0.188 0.000 2.381 12 L HA 0.780 5.119 4.340 -0.000 0.000 0.274 12 L C -0.560 176.546 176.870 0.394 0.000 0.988 12 L CA -0.261 54.712 54.840 0.221 0.000 0.824 12 L CB 2.128 44.214 42.059 0.045 0.000 1.263 12 L HN 1.092 nan 8.230 nan 0.000 0.410 13 S N 0.267 116.231 115.700 0.440 0.000 2.588 13 S HA 0.452 4.922 4.470 -0.000 0.000 0.269 13 S C 0.419 175.176 174.600 0.262 0.000 1.157 13 S CA -0.206 58.193 58.200 0.332 0.000 0.824 13 S CB 1.427 64.741 63.200 0.190 0.000 1.126 13 S HN 0.637 nan 8.310 nan 0.000 0.464 14 G N 0.245 109.043 108.800 -0.003 0.000 2.422 14 G HA2 0.094 4.054 3.960 -0.000 0.000 0.218 14 G HA3 0.094 4.054 3.960 -0.000 0.000 0.218 14 G C 0.439 175.366 174.900 0.046 0.000 1.140 14 G CA 0.120 45.211 45.100 -0.015 0.000 0.775 14 G HN 0.687 nan 8.290 nan 0.000 0.545 15 R N 0.831 121.357 120.500 0.043 0.000 2.629 15 R HA 0.242 4.582 4.340 -0.000 0.000 0.275 15 R C -2.831 173.509 176.300 0.067 0.000 1.719 15 R CA -1.272 54.855 56.100 0.046 0.000 1.472 15 R CB 1.659 31.970 30.300 0.018 0.000 1.237 15 R HN 0.122 nan 8.270 nan 0.000 0.589 16 P HA 0.009 nan 4.420 nan 0.000 0.269 16 P C -0.051 177.303 177.300 0.090 0.000 1.215 16 P CA -0.023 63.142 63.100 0.108 0.000 0.780 16 P CB 1.003 32.771 31.700 0.112 0.000 0.898 17 S N 0.865 116.632 115.700 0.113 0.000 2.726 17 S HA 0.363 4.833 4.470 -0.000 0.000 0.308 17 S C 0.594 175.269 174.600 0.126 0.000 1.115 17 S CA -0.686 57.577 58.200 0.105 0.000 0.965 17 S CB 1.131 64.395 63.200 0.106 0.000 1.145 17 S HN 0.269 nan 8.310 nan 0.000 0.532 18 N N -0.234 118.530 118.700 0.105 0.000 2.280 18 N HA 0.164 4.904 4.740 -0.000 0.000 0.192 18 N C 0.856 176.411 175.510 0.075 0.000 1.109 18 N CA 0.034 53.130 53.050 0.077 0.000 0.855 18 N CB -0.411 38.089 38.487 0.021 0.000 0.974 18 N HN 0.647 nan 8.380 nan 0.000 0.482 19 F N 1.741 121.693 119.950 0.003 0.000 2.046 19 F HA -0.116 4.411 4.527 -0.000 0.000 0.297 19 F C 2.260 178.078 175.800 0.029 0.000 1.123 19 F CA 2.002 59.990 58.000 -0.020 0.000 1.199 19 F CB -0.635 38.338 39.000 -0.045 0.000 0.972 19 F HN 0.018 nan 8.300 nan 0.000 0.474 20 G N -1.451 107.437 108.800 0.147 0.000 2.408 20 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 20 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 20 G C 1.612 176.463 174.900 -0.080 0.000 1.150 20 G CA 1.254 46.400 45.100 0.077 0.000 0.776 20 G HN 0.414 nan 8.290 nan 0.000 0.542 21 T N 0.924 115.529 114.554 0.086 0.000 2.737 21 T HA -0.101 4.249 4.350 -0.000 0.000 0.265 21 T C 2.681 177.404 174.700 0.038 0.000 1.038 21 T CA 1.773 63.988 62.100 0.192 0.000 1.144 21 T CB -0.456 68.548 68.868 0.226 0.000 0.866 21 T HN 0.283 nan 8.240 nan 0.000 0.434 22 T N 1.746 116.250 114.554 -0.082 0.000 2.708 22 T HA -0.040 4.309 4.350 -0.000 0.000 0.266 22 T C 1.556 176.155 174.700 -0.168 0.000 1.037 22 T CA 1.046 63.041 62.100 -0.176 0.000 1.146 22 T CB -0.517 68.112 68.868 -0.399 0.000 0.865 22 T HN 0.339 nan 8.240 nan 0.000 0.435 23 F N 1.450 121.097 119.950 -0.505 0.000 2.075 23 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 23 F C 2.352 177.894 175.800 -0.430 0.000 1.113 23 F CA 1.630 59.286 58.000 -0.574 0.000 1.218 23 F CB -0.439 37.996 39.000 -0.942 0.000 0.984 23 F HN 0.239 nan 8.300 nan 0.000 0.472 24 H N -0.266 118.606 119.070 -0.329 0.000 2.326 24 H HA -0.107 4.449 4.556 -0.000 0.000 0.301 24 H C 2.115 177.011 175.328 -0.720 0.000 1.081 24 H CA 1.803 57.534 56.048 -0.529 0.000 1.334 24 H CB -0.446 28.963 29.762 -0.587 0.000 1.385 24 H HN 0.215 nan 8.280 nan 0.000 0.504 25 N N 0.006 118.609 118.700 -0.163 0.000 2.166 25 N HA -0.195 4.545 4.740 -0.000 0.000 0.186 25 N C 1.750 177.284 175.510 0.041 0.000 1.019 25 N CA 1.068 54.147 53.050 0.049 0.000 0.856 25 N CB -0.473 38.142 38.487 0.214 0.000 0.993 25 N HN 0.412 nan 8.380 nan 0.000 0.426 26 Y N 1.815 122.046 120.300 -0.115 0.000 2.145 26 Y HA -0.116 4.434 4.550 -0.000 0.000 0.286 26 Y C 2.264 178.052 175.900 -0.187 0.000 1.145 26 Y CA 1.377 59.422 58.100 -0.093 0.000 1.148 26 Y CB -0.324 38.111 38.460 -0.042 0.000 0.981 26 Y HN -0.040 nan 8.280 nan 0.000 0.507 27 L N -1.296 119.795 121.223 -0.220 0.000 2.056 27 L HA -0.249 4.091 4.340 -0.000 0.000 0.207 27 L C 2.199 179.054 176.870 -0.024 0.000 1.078 27 L CA 1.071 55.730 54.840 -0.301 0.000 0.749 27 L CB -0.848 40.785 42.059 -0.710 0.000 0.901 27 L HN 0.247 nan 8.230 nan 0.000 0.433 28 Y N 0.079 120.460 120.300 0.135 0.000 2.207 28 Y HA -0.290 4.260 4.550 -0.000 0.000 0.287 28 Y C 2.412 178.339 175.900 0.045 0.000 1.156 28 Y CA 1.244 59.429 58.100 0.141 0.000 1.182 28 Y CB -0.952 37.628 38.460 0.200 0.000 0.979 28 Y HN 0.310 nan 8.280 nan 0.000 0.521 29 D N -0.177 120.295 120.400 0.119 0.000 2.084 29 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 29 D C 1.884 178.131 176.300 -0.089 0.000 0.985 29 D CA 1.319 55.319 54.000 0.001 0.000 0.826 29 D CB 0.139 40.894 40.800 -0.076 0.000 0.978 29 D HN -0.097 nan 8.370 nan 0.000 0.456 30 K N -0.101 120.170 120.400 -0.215 0.000 2.211 30 K HA 0.034 4.354 4.320 -0.000 0.000 0.203 30 K C 1.899 178.439 176.600 -0.099 0.000 1.050 30 K CA 0.472 56.621 56.287 -0.229 0.000 0.945 30 K CB -0.174 32.103 32.500 -0.372 0.000 0.732 30 K HN 0.360 nan 8.250 nan 0.000 0.451 31 L N -0.364 120.843 121.223 -0.028 0.000 2.607 31 L HA 0.153 4.493 4.340 -0.000 0.000 0.228 31 L C 0.810 177.713 176.870 0.056 0.000 1.123 31 L CA 0.257 55.115 54.840 0.030 0.000 0.890 31 L CB -0.143 41.972 42.059 0.094 0.000 1.103 31 L HN 0.278 nan 8.230 nan 0.000 0.468 32 G N 1.244 110.077 108.800 0.055 0.000 2.176 32 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.252 32 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.252 32 G C 0.032 174.987 174.900 0.092 0.000 1.024 32 G CA -0.047 45.088 45.100 0.060 0.000 0.755 32 G HN 0.239 nan 8.290 nan 0.000 0.507 33 L N -0.239 121.066 121.223 0.137 0.000 2.325 33 L HA 0.405 4.745 4.340 -0.000 0.000 0.279 33 L C 0.673 177.655 176.870 0.186 0.000 1.054 33 L CA -1.024 53.908 54.840 0.154 0.000 0.804 33 L CB 1.314 43.423 42.059 0.084 0.000 1.200 33 L HN 0.106 nan 8.230 nan 0.000 0.436 34 N N 2.815 121.644 118.700 0.215 0.000 3.298 34 N HA 0.301 5.040 4.740 -0.000 0.000 0.292 34 N C -1.414 174.095 175.510 -0.003 0.000 1.271 34 N CA 0.164 53.268 53.050 0.090 0.000 1.184 34 N CB -0.392 38.105 38.487 0.017 0.000 1.452 34 N HN 0.317 nan 8.380 nan 0.000 0.534 35 F N 0.815 120.579 119.950 -0.310 0.000 2.599 35 F HA 0.535 5.062 4.527 -0.000 0.000 0.311 35 F C 0.191 175.777 175.800 -0.356 0.000 1.076 35 F CA -1.192 56.471 58.000 -0.561 0.000 0.937 35 F CB 1.585 39.740 39.000 -1.407 0.000 1.282 35 F HN -0.001 nan 8.300 nan 0.000 0.460 36 I N -0.407 120.171 120.570 0.014 0.000 2.934 36 I HA 0.622 4.792 4.170 -0.000 0.000 0.306 36 I C -2.073 174.330 176.117 0.476 0.000 1.110 36 I CA -1.129 60.358 61.300 0.312 0.000 1.019 36 I CB 2.670 40.782 38.000 0.186 0.000 1.227 36 I HN 0.602 nan 8.210 nan 0.000 0.434 37 Y N 2.454 123.014 120.300 0.433 0.000 2.462 37 Y HA 0.659 5.209 4.550 -0.000 0.000 0.346 37 Y C -0.918 175.105 175.900 0.204 0.000 0.976 37 Y CA -0.599 57.700 58.100 0.332 0.000 1.044 37 Y CB 1.852 40.527 38.460 0.358 0.000 1.230 37 Y HN 0.701 nan 8.280 nan 0.000 0.455 38 K N 3.766 124.176 120.400 0.017 0.000 2.542 38 K HA 0.760 5.080 4.320 -0.000 0.000 0.259 38 K C -1.746 174.830 176.600 -0.040 0.000 0.932 38 K CA -0.806 55.502 56.287 0.035 0.000 0.820 38 K CB 1.636 34.062 32.500 -0.123 0.000 1.345 38 K HN 0.768 nan 8.250 nan 0.000 0.432 39 A N 3.614 126.455 122.820 0.036 0.000 2.401 39 A HA 0.605 4.925 4.320 -0.000 0.000 0.259 39 A C -1.062 176.470 177.584 -0.087 0.000 1.103 39 A CA -0.057 52.037 52.037 0.095 0.000 0.789 39 A CB -0.156 18.938 19.000 0.156 0.000 1.035 39 A HN 0.543 nan 8.150 nan 0.000 0.491 40 F N -0.186 119.780 119.950 0.026 0.000 2.631 40 F HA 0.686 5.213 4.527 -0.000 0.000 0.328 40 F C 0.727 176.564 175.800 0.061 0.000 1.067 40 F CA -0.398 57.614 58.000 0.020 0.000 0.969 40 F CB 2.608 41.593 39.000 -0.025 0.000 1.332 40 F HN 0.575 nan 8.300 nan 0.000 0.490 41 T N -0.460 114.256 114.554 0.270 0.000 2.907 41 T HA 0.664 5.014 4.350 -0.000 0.000 0.290 41 T C -1.271 173.527 174.700 0.163 0.000 1.066 41 T CA -0.313 61.923 62.100 0.226 0.000 1.012 41 T CB 1.852 70.832 68.868 0.187 0.000 1.184 41 T HN 0.739 nan 8.240 nan 0.000 0.522 42 T N 1.038 115.682 114.554 0.151 0.000 2.889 42 T HA 0.392 4.742 4.350 -0.000 0.000 0.315 42 T C -0.568 174.214 174.700 0.137 0.000 1.291 42 T CA -0.405 61.722 62.100 0.045 0.000 1.028 42 T CB 1.961 70.737 68.868 -0.152 0.000 1.235 42 T HN 0.610 nan 8.240 nan 0.000 0.491 43 Q N 1.109 120.960 119.800 0.085 0.000 2.247 43 Q HA 0.224 4.563 4.340 -0.000 0.000 0.204 43 Q C -0.737 175.302 176.000 0.065 0.000 0.872 43 Q CA -0.005 55.864 55.803 0.110 0.000 0.951 43 Q CB 0.570 29.357 28.738 0.082 0.000 1.099 43 Q HN 0.444 nan 8.270 nan 0.000 0.501 44 D N 0.266 120.658 120.400 -0.012 0.000 2.429 44 D HA 0.066 4.706 4.640 -0.000 0.000 0.255 44 D C 0.201 176.399 176.300 -0.170 0.000 1.257 44 D CA -0.289 53.687 54.000 -0.040 0.000 0.890 44 D CB 0.489 41.301 40.800 0.020 0.000 1.267 44 D HN -0.028 nan 8.370 nan 0.000 0.521 45 I N 2.139 122.575 120.570 -0.224 0.000 2.248 45 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 45 I C 1.949 177.835 176.117 -0.385 0.000 1.107 45 I CA 1.687 62.775 61.300 -0.353 0.000 1.373 45 I CB -0.059 37.797 38.000 -0.240 0.000 1.055 45 I HN 0.527 nan 8.210 nan 0.000 0.418 46 E N -0.480 119.400 120.200 -0.534 0.000 2.049 46 E HA -0.296 4.054 4.350 -0.000 0.000 0.198 46 E C 2.042 178.137 176.600 -0.843 0.000 1.007 46 E CA 1.692 57.395 56.400 -1.161 0.000 0.809 46 E CB -0.265 28.706 29.700 -1.215 0.000 0.749 46 E HN 0.628 nan 8.360 nan 0.000 0.450 47 H N -0.847 117.996 119.070 -0.379 0.000 2.512 47 H HA 0.106 4.662 4.556 -0.000 0.000 0.279 47 H C 1.891 177.071 175.328 -0.245 0.000 0.999 47 H CA 0.867 56.752 56.048 -0.272 0.000 1.283 47 H CB 0.119 29.766 29.762 -0.193 0.000 1.421 47 H HN 0.296 nan 8.280 nan 0.000 0.554 48 A N 1.443 124.153 122.820 -0.184 0.000 1.873 48 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 48 A C 2.332 179.783 177.584 -0.221 0.000 1.186 48 A CA 1.009 52.916 52.037 -0.216 0.000 0.616 48 A CB -0.344 18.490 19.000 -0.277 0.000 0.823 48 A HN 0.132 nan 8.150 nan 0.000 0.442 49 I N 0.084 120.513 120.570 -0.235 0.000 2.202 49 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 49 I C 2.154 178.183 176.117 -0.146 0.000 1.091 49 I CA 1.526 62.727 61.300 -0.166 0.000 1.368 49 I CB -1.293 36.649 38.000 -0.097 0.000 1.058 49 I HN 0.352 nan 8.210 nan 0.000 0.410 50 K N 0.619 120.908 120.400 -0.186 0.000 2.209 50 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 50 K C 2.141 178.684 176.600 -0.096 0.000 1.048 50 K CA 1.215 57.426 56.287 -0.126 0.000 0.940 50 K CB -0.406 32.008 32.500 -0.143 0.000 0.729 50 K HN 0.425 nan 8.250 nan 0.000 0.451 51 G N 1.066 109.798 108.800 -0.114 0.000 2.402 51 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 51 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 51 G C 1.574 176.389 174.900 -0.142 0.000 1.162 51 G CA 0.520 45.548 45.100 -0.120 0.000 0.777 51 G HN 0.074 nan 8.290 nan 0.000 0.539 52 V N 0.765 120.581 119.914 -0.163 0.000 2.282 52 V HA -0.229 3.891 4.120 -0.000 0.000 0.249 52 V C 2.800 178.825 176.094 -0.116 0.000 1.057 52 V CA 2.342 64.543 62.300 -0.165 0.000 1.032 52 V CB -0.508 31.217 31.823 -0.163 0.000 0.645 52 V HN 0.414 nan 8.190 nan 0.000 0.447 53 R N 0.082 120.530 120.500 -0.087 0.000 2.070 53 R HA -0.159 4.181 4.340 -0.000 0.000 0.233 53 R C 2.287 178.556 176.300 -0.052 0.000 1.137 53 R CA 1.804 57.871 56.100 -0.055 0.000 0.945 53 R CB -0.477 29.801 30.300 -0.037 0.000 0.845 53 R HN 0.481 nan 8.270 nan 0.000 0.430 54 A N 0.734 123.520 122.820 -0.057 0.000 1.969 54 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 54 A C 2.073 179.622 177.584 -0.058 0.000 1.169 54 A CA 0.929 52.937 52.037 -0.048 0.000 0.635 54 A CB -0.275 18.697 19.000 -0.046 0.000 0.810 54 A HN 0.358 nan 8.150 nan 0.000 0.445 55 L N -1.171 120.004 121.223 -0.080 0.000 2.554 55 L HA 0.163 4.503 4.340 -0.000 0.000 0.226 55 L C 1.595 178.411 176.870 -0.090 0.000 1.137 55 L CA 0.485 55.273 54.840 -0.088 0.000 0.863 55 L CB -0.333 41.658 42.059 -0.113 0.000 0.985 55 L HN 0.560 nan 8.230 nan 0.000 0.451 56 G N 1.348 110.097 108.800 -0.084 0.000 2.198 56 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 56 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 56 G C 0.198 175.028 174.900 -0.118 0.000 1.042 56 G CA -0.178 44.872 45.100 -0.084 0.000 0.791 56 G HN 0.305 nan 8.290 nan 0.000 0.502 57 I N -0.397 120.090 120.570 -0.138 0.000 2.618 57 I HA 0.154 4.324 4.170 -0.000 0.000 0.284 57 I C 1.739 177.755 176.117 -0.169 0.000 1.146 57 I CA -0.311 60.883 61.300 -0.177 0.000 1.425 57 I CB 0.953 38.824 38.000 -0.215 0.000 1.383 57 I HN 0.207 nan 8.210 nan 0.000 0.562 58 R N 5.093 125.473 120.500 -0.200 0.000 2.062 58 R HA 0.146 4.486 4.340 -0.000 0.000 0.226 58 R C 0.432 176.601 176.300 -0.218 0.000 1.125 58 R CA 1.052 57.052 56.100 -0.167 0.000 0.966 58 R CB -0.120 30.084 30.300 -0.160 0.000 0.861 58 R HN 0.785 nan 8.270 nan 0.000 0.433 59 G N -1.857 106.676 108.800 -0.446 0.000 2.667 59 G HA2 0.469 4.429 3.960 -0.000 0.000 0.298 59 G HA3 0.469 4.429 3.960 -0.000 0.000 0.298 59 G C -1.763 172.775 174.900 -0.603 0.000 1.377 59 G CA -0.366 44.252 45.100 -0.804 0.000 0.964 59 G HN 0.241 nan 8.290 nan 0.000 0.493 60 C N 2.087 121.239 119.300 -0.247 0.000 2.522 60 C HA 0.777 5.236 4.460 -0.000 0.000 0.344 60 C C 0.667 175.750 174.990 0.154 0.000 1.104 60 C CA -0.098 58.873 59.018 -0.079 0.000 1.317 60 C CB -0.332 27.355 27.740 -0.088 0.000 1.896 60 C HN 1.207 nan 8.230 nan 0.000 0.443 61 A N 4.563 127.534 122.820 0.250 0.000 2.386 61 A HA 0.655 4.975 4.320 -0.000 0.000 0.248 61 A C -0.408 177.314 177.584 0.229 0.000 1.082 61 A CA -0.066 52.156 52.037 0.307 0.000 0.789 61 A CB 0.452 19.676 19.000 0.373 0.000 1.025 61 A HN 1.128 nan 8.150 nan 0.000 0.490 62 V N 1.822 121.874 119.914 0.230 0.000 2.577 62 V HA 0.540 4.660 4.120 -0.000 0.000 0.303 62 V C 0.130 176.357 176.094 0.222 0.000 1.042 62 V CA -0.369 62.071 62.300 0.232 0.000 0.872 62 V CB 1.611 33.561 31.823 0.212 0.000 0.998 62 V HN 0.991 nan 8.190 nan 0.000 0.423 63 S N 3.619 119.460 115.700 0.235 0.000 2.759 63 S HA 0.681 5.151 4.470 -0.000 0.000 0.310 63 S C -0.142 174.494 174.600 0.059 0.000 1.123 63 S CA -0.877 57.408 58.200 0.143 0.000 0.959 63 S CB 1.511 64.785 63.200 0.124 0.000 1.172 63 S HN 0.659 nan 8.310 nan 0.000 0.539 64 M N 3.153 122.735 119.600 -0.029 0.000 2.245 64 M HA 0.102 4.582 4.480 -0.000 0.000 0.335 64 M C -1.816 174.248 176.300 -0.394 0.000 1.155 64 M CA -0.642 54.564 55.300 -0.157 0.000 1.055 64 M CB 0.051 32.586 32.600 -0.107 0.000 1.670 64 M HN 0.313 nan 8.290 nan 0.000 0.447 65 P HA 0.177 nan 4.420 nan 0.000 0.248 65 P C -0.400 176.665 177.300 -0.392 0.000 1.708 65 P CA 0.240 63.046 63.100 -0.491 0.000 1.062 65 P CB -0.180 31.273 31.700 -0.413 0.000 1.562 66 F N -0.313 119.668 119.950 0.053 0.000 2.682 66 F HA 0.348 4.875 4.527 -0.000 0.000 0.308 66 F C 1.858 177.695 175.800 0.062 0.000 1.093 66 F CA -0.277 57.758 58.000 0.059 0.000 1.244 66 F CB -0.070 38.968 39.000 0.064 0.000 1.052 66 F HN -0.140 nan 8.300 nan 0.000 0.573 67 K N 0.397 120.906 120.400 0.181 0.000 2.283 67 K HA -0.113 4.206 4.320 -0.000 0.000 0.202 67 K C 1.187 177.854 176.600 0.112 0.000 1.048 67 K CA 1.346 57.721 56.287 0.146 0.000 0.948 67 K CB 0.065 32.628 32.500 0.106 0.000 0.742 67 K HN 0.223 nan 8.250 nan 0.000 0.458 68 E N -0.563 119.696 120.200 0.098 0.000 2.162 68 E HA -0.059 4.290 4.350 -0.000 0.000 0.193 68 E C 1.865 178.506 176.600 0.068 0.000 0.953 68 E CA 1.203 57.641 56.400 0.064 0.000 0.849 68 E CB -0.070 29.656 29.700 0.044 0.000 0.810 68 E HN 0.290 nan 8.360 nan 0.000 0.470 69 T N -0.934 113.693 114.554 0.122 0.000 3.007 69 T HA -0.147 4.202 4.350 -0.000 0.000 0.270 69 T C 2.151 176.962 174.700 0.185 0.000 1.107 69 T CA 0.994 63.182 62.100 0.146 0.000 1.118 69 T CB -1.000 67.997 68.868 0.216 0.000 0.889 69 T HN 0.407 nan 8.240 nan 0.000 0.506 70 C N 0.379 119.790 119.300 0.184 0.000 2.456 70 C HA 0.320 4.779 4.460 -0.000 0.000 0.279 70 C C 2.527 177.572 174.990 0.093 0.000 1.427 70 C CA -0.306 58.832 59.018 0.200 0.000 1.778 70 C CB -1.585 26.244 27.740 0.148 0.000 1.842 70 C HN 0.474 nan 8.230 nan 0.000 0.531 71 M N 1.395 120.978 119.600 -0.029 0.000 2.200 71 M HA 0.031 4.511 4.480 -0.000 0.000 0.265 71 M C -0.501 175.656 176.300 -0.238 0.000 1.066 71 M CA 1.678 56.922 55.300 -0.095 0.000 1.127 71 M CB -1.265 31.294 32.600 -0.068 0.000 1.379 71 M HN 0.190 nan 8.290 nan 0.000 0.420 72 P HA -0.134 nan 4.420 nan 0.000 0.220 72 P C 0.550 177.441 177.300 -0.682 0.000 1.144 72 P CA 1.269 63.956 63.100 -0.688 0.000 0.800 72 P CB -0.105 30.994 31.700 -1.002 0.000 0.772 73 F N -2.330 117.578 119.950 -0.071 0.000 2.678 73 F HA 0.232 4.759 4.527 -0.000 0.000 0.305 73 F C 1.021 176.761 175.800 -0.100 0.000 1.090 73 F CA -0.422 57.525 58.000 -0.088 0.000 1.272 73 F CB -0.547 38.393 39.000 -0.101 0.000 1.060 73 F HN -0.229 nan 8.300 nan 0.000 0.576 74 L N 0.342 121.548 121.223 -0.028 0.000 2.375 74 L HA 0.311 4.651 4.340 -0.000 0.000 0.268 74 L C 0.934 177.705 176.870 -0.166 0.000 1.058 74 L CA -0.529 54.259 54.840 -0.086 0.000 0.803 74 L CB 0.938 42.951 42.059 -0.077 0.000 1.212 74 L HN -0.047 nan 8.230 nan 0.000 0.451 75 D N 0.266 120.484 120.400 -0.303 0.000 2.240 75 D HA -0.022 4.618 4.640 -0.000 0.000 0.206 75 D C 0.274 176.330 176.300 -0.407 0.000 0.963 75 D CA 1.129 54.843 54.000 -0.478 0.000 0.863 75 D CB 0.773 40.929 40.800 -1.074 0.000 0.973 75 D HN 0.532 nan 8.370 nan 0.000 0.501 76 E N 0.670 120.679 120.200 -0.319 0.000 2.313 76 E HA 0.179 4.529 4.350 -0.000 0.000 0.280 76 E C -1.353 175.200 176.600 -0.078 0.000 0.898 76 E CA -0.465 55.858 56.400 -0.128 0.000 0.803 76 E CB 1.496 31.218 29.700 0.037 0.000 1.286 76 E HN -0.209 nan 8.360 nan 0.000 0.401 77 I N 4.608 125.116 120.570 -0.103 0.000 2.325 77 I HA 0.251 4.420 4.170 -0.000 0.000 0.291 77 I C 0.689 176.718 176.117 -0.147 0.000 1.019 77 I CA -0.321 60.921 61.300 -0.097 0.000 1.302 77 I CB 0.308 38.257 38.000 -0.084 0.000 1.401 77 I HN 0.572 nan 8.210 nan 0.000 0.485 78 H N 7.379 126.295 119.070 -0.256 0.000 2.546 78 H HA 0.157 4.713 4.556 -0.000 0.000 0.365 78 H C -1.380 173.891 175.328 -0.094 0.000 1.220 78 H CA -1.225 54.700 56.048 -0.205 0.000 1.386 78 H CB 1.260 30.769 29.762 -0.421 0.000 1.510 78 H HN 0.277 nan 8.280 nan 0.000 0.591 79 P HA -0.187 nan 4.420 nan 0.000 0.216 79 P C 1.562 178.838 177.300 -0.039 0.000 1.150 79 P CA 1.941 65.050 63.100 0.015 0.000 0.837 79 P CB 0.127 31.873 31.700 0.077 0.000 0.786 80 S N -0.463 115.276 115.700 0.064 0.000 2.370 80 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 80 S C 2.080 176.571 174.600 -0.182 0.000 1.033 80 S CA 1.428 59.604 58.200 -0.039 0.000 1.011 80 S CB -1.422 61.987 63.200 0.348 0.000 0.852 80 S HN 0.148 nan 8.310 nan 0.000 0.457 81 A N 1.345 124.144 122.820 -0.034 0.000 1.943 81 A HA 0.112 4.432 4.320 -0.000 0.000 0.213 81 A C 2.288 179.834 177.584 -0.064 0.000 1.181 81 A CA 0.737 52.758 52.037 -0.026 0.000 0.653 81 A CB -0.581 18.429 19.000 0.016 0.000 0.833 81 A HN 0.566 nan 8.150 nan 0.000 0.451 82 Q N -0.264 119.490 119.800 -0.076 0.000 2.181 82 Q HA -0.142 4.198 4.340 -0.000 0.000 0.205 82 Q C 2.273 178.222 176.000 -0.085 0.000 0.980 82 Q CA 1.311 57.071 55.803 -0.072 0.000 0.862 82 Q CB -0.392 28.305 28.738 -0.068 0.000 0.905 82 Q HN 0.681 nan 8.270 nan 0.000 0.429 83 A N 1.258 123.972 122.820 -0.176 0.000 2.019 83 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 83 A C 1.868 179.438 177.584 -0.023 0.000 1.164 83 A CA 1.304 53.233 52.037 -0.179 0.000 0.644 83 A CB -0.419 18.232 19.000 -0.581 0.000 0.805 83 A HN 0.556 nan 8.150 nan 0.000 0.449 84 I N -5.993 114.549 120.570 -0.047 0.000 4.225 84 I HA 0.262 4.432 4.170 -0.000 0.000 0.327 84 I C -0.530 175.624 176.117 0.061 0.000 1.422 84 I CA -0.112 61.236 61.300 0.080 0.000 1.150 84 I CB 0.232 38.278 38.000 0.077 0.000 1.192 84 I HN -0.009 nan 8.210 nan 0.000 0.440 85 E N 1.862 122.072 120.200 0.017 0.000 2.199 85 E HA -0.240 4.110 4.350 -0.000 0.000 0.208 85 E C -0.127 176.491 176.600 0.029 0.000 1.310 85 E CA 0.989 57.397 56.400 0.013 0.000 0.709 85 E CB -1.463 28.246 29.700 0.015 0.000 1.127 85 E HN 0.616 nan 8.360 nan 0.000 0.354 86 S N -0.477 115.242 115.700 0.033 0.000 2.566 86 S HA 0.464 4.934 4.470 -0.000 0.000 0.273 86 S C -0.827 173.813 174.600 0.067 0.000 1.157 86 S CA -0.641 57.592 58.200 0.055 0.000 0.938 86 S CB 1.852 65.094 63.200 0.070 0.000 1.087 86 S HN 0.067 nan 8.310 nan 0.000 0.474 87 V N 5.646 125.609 119.914 0.082 0.000 2.417 87 V HA 0.489 4.609 4.120 -0.000 0.000 0.291 87 V C 0.513 176.691 176.094 0.140 0.000 1.024 87 V CA -0.642 61.722 62.300 0.106 0.000 0.861 87 V CB 1.656 33.532 31.823 0.089 0.000 0.985 87 V HN 0.936 nan 8.190 nan 0.000 0.436 88 N N 1.956 120.757 118.700 0.167 0.000 2.171 88 N HA 0.096 4.836 4.740 -0.000 0.000 0.212 88 N C -0.112 175.533 175.510 0.225 0.000 1.184 88 N CA -0.183 52.978 53.050 0.185 0.000 0.888 88 N CB 1.313 39.901 38.487 0.168 0.000 1.038 88 N HN 0.530 nan 8.380 nan 0.000 0.517 89 T N 1.208 115.913 114.554 0.252 0.000 3.032 89 T HA 0.528 4.878 4.350 -0.000 0.000 0.312 89 T C -0.777 174.126 174.700 0.337 0.000 1.078 89 T CA -0.452 61.839 62.100 0.318 0.000 1.028 89 T CB 1.823 70.875 68.868 0.308 0.000 1.091 89 T HN 0.040 nan 8.240 nan 0.000 0.457 90 I N 2.472 123.237 120.570 0.325 0.000 2.436 90 I HA 0.598 4.768 4.170 -0.000 0.000 0.289 90 I C -0.783 175.503 176.117 0.281 0.000 1.010 90 I CA -1.122 60.328 61.300 0.249 0.000 1.098 90 I CB 2.092 40.164 38.000 0.120 0.000 1.266 90 I HN 0.278 nan 8.210 nan 0.000 0.434 91 V N 4.852 124.942 119.914 0.292 0.000 2.487 91 V HA 0.362 4.482 4.120 -0.000 0.000 0.298 91 V C -0.324 175.873 176.094 0.171 0.000 1.028 91 V CA -0.722 61.738 62.300 0.268 0.000 0.860 91 V CB 1.885 33.916 31.823 0.347 0.000 0.991 91 V HN 0.666 nan 8.190 nan 0.000 0.427 92 N N 3.541 122.299 118.700 0.096 0.000 2.485 92 N HA 0.224 4.963 4.740 -0.000 0.000 0.243 92 N C -0.953 174.617 175.510 0.100 0.000 0.987 92 N CA -0.331 52.762 53.050 0.072 0.000 0.940 92 N CB 0.832 39.319 38.487 0.000 0.000 1.122 92 N HN 0.589 nan 8.380 nan 0.000 0.509 93 D N 3.290 123.790 120.400 0.167 0.000 2.467 93 D HA 0.183 4.823 4.640 -0.000 0.000 0.220 93 D C -0.069 176.323 176.300 0.153 0.000 1.103 93 D CA -0.171 53.930 54.000 0.169 0.000 0.886 93 D CB 0.230 41.166 40.800 0.226 0.000 1.025 93 D HN 0.518 nan 8.370 nan 0.000 0.514 94 N N 1.919 120.674 118.700 0.092 0.000 2.721 94 N HA -0.248 4.492 4.740 -0.000 0.000 0.249 94 N C 1.045 176.608 175.510 0.088 0.000 1.072 94 N CA 1.046 54.137 53.050 0.069 0.000 0.710 94 N CB -0.667 37.855 38.487 0.057 0.000 0.993 94 N HN 0.826 nan 8.380 nan 0.000 0.547 95 G N -0.754 108.101 108.800 0.092 0.000 2.213 95 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.226 95 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.226 95 G C -0.208 174.786 174.900 0.157 0.000 0.992 95 G CA 0.168 45.325 45.100 0.095 0.000 0.632 95 G HN 0.414 nan 8.290 nan 0.000 0.511 96 F N 2.967 122.936 119.950 0.032 0.000 2.361 96 F HA 0.684 5.211 4.527 -0.000 0.000 0.364 96 F C 0.462 176.297 175.800 0.059 0.000 1.120 96 F CA -1.142 56.885 58.000 0.045 0.000 1.102 96 F CB 0.559 39.590 39.000 0.053 0.000 1.183 96 F HN 0.009 nan 8.300 nan 0.000 0.476 97 L N 7.572 128.656 121.223 -0.232 0.000 2.283 97 L HA 0.417 4.757 4.340 -0.000 0.000 0.287 97 L C 0.077 176.835 176.870 -0.188 0.000 1.073 97 L CA -0.311 54.450 54.840 -0.131 0.000 0.822 97 L CB 0.399 42.397 42.059 -0.101 0.000 1.186 97 L HN 0.549 nan 8.230 nan 0.000 0.436 98 R N 2.786 123.289 120.500 0.005 0.000 2.474 98 R HA 0.754 5.094 4.340 -0.000 0.000 0.295 98 R C -0.468 175.822 176.300 -0.016 0.000 0.980 98 R CA -0.590 55.522 56.100 0.019 0.000 0.934 98 R CB 1.961 32.349 30.300 0.147 0.000 1.101 98 R HN 0.674 nan 8.270 nan 0.000 0.469 99 A N 3.038 125.752 122.820 -0.177 0.000 2.342 99 A HA 0.687 5.007 4.320 -0.000 0.000 0.323 99 A C -1.421 175.932 177.584 -0.385 0.000 1.125 99 A CA -0.548 51.420 52.037 -0.114 0.000 0.785 99 A CB 0.781 19.758 19.000 -0.039 0.000 1.221 99 A HN 0.691 nan 8.150 nan 0.000 0.463 100 Y N 0.467 120.833 120.300 0.110 0.000 2.634 100 Y HA 0.555 5.104 4.550 -0.000 0.000 0.340 100 Y C 0.266 176.236 175.900 0.117 0.000 1.058 100 Y CA -1.041 57.128 58.100 0.115 0.000 1.081 100 Y CB 1.898 40.410 38.460 0.088 0.000 1.295 100 Y HN 0.635 nan 8.280 nan 0.000 0.487 101 N N 0.560 119.442 118.700 0.302 0.000 2.623 101 N HA 0.097 4.837 4.740 -0.000 0.000 0.256 101 N C 0.111 175.780 175.510 0.265 0.000 1.045 101 N CA -0.007 53.188 53.050 0.241 0.000 0.863 101 N CB 1.374 39.966 38.487 0.174 0.000 1.182 101 N HN 0.893 nan 8.380 nan 0.000 0.523 102 T N -0.766 113.914 114.554 0.210 0.000 3.085 102 T HA -0.010 4.340 4.350 -0.000 0.000 0.263 102 T C 0.961 175.741 174.700 0.133 0.000 1.127 102 T CA 0.707 62.901 62.100 0.157 0.000 1.103 102 T CB 0.265 69.194 68.868 0.101 0.000 0.921 102 T HN 0.190 nan 8.240 nan 0.000 0.510 103 D N 0.842 121.329 120.400 0.145 0.000 2.097 103 D HA -0.093 4.546 4.640 -0.000 0.000 0.195 103 D C 1.594 177.973 176.300 0.132 0.000 0.989 103 D CA 1.240 55.311 54.000 0.119 0.000 0.827 103 D CB -0.531 40.337 40.800 0.113 0.000 0.966 103 D HN 0.549 nan 8.370 nan 0.000 0.456 104 Y N 1.353 121.686 120.300 0.055 0.000 2.165 104 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 104 Y C 2.203 178.125 175.900 0.038 0.000 1.155 104 Y CA 1.353 59.477 58.100 0.041 0.000 1.164 104 Y CB -0.361 38.134 38.460 0.058 0.000 0.978 104 Y HN -0.094 nan 8.280 nan 0.000 0.513 105 I N 0.241 120.869 120.570 0.095 0.000 2.252 105 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 105 I C 2.691 178.762 176.117 -0.077 0.000 1.102 105 I CA 1.213 62.505 61.300 -0.014 0.000 1.385 105 I CB -0.700 37.362 38.000 0.105 0.000 1.064 105 I HN 0.353 nan 8.210 nan 0.000 0.414 106 A N 0.998 123.806 122.820 -0.020 0.000 1.930 106 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 106 A C 2.237 179.791 177.584 -0.050 0.000 1.175 106 A CA 1.272 53.297 52.037 -0.020 0.000 0.627 106 A CB -0.539 18.471 19.000 0.015 0.000 0.815 106 A HN 0.309 nan 8.150 nan 0.000 0.443 107 I N -0.188 120.340 120.570 -0.070 0.000 2.315 107 I HA -0.151 4.018 4.170 -0.000 0.000 0.248 107 I C 2.482 178.462 176.117 -0.228 0.000 1.117 107 I CA 1.025 62.275 61.300 -0.083 0.000 1.404 107 I CB -1.372 36.584 38.000 -0.072 0.000 1.071 107 I HN 0.124 nan 8.210 nan 0.000 0.419 108 V N 1.082 120.800 119.914 -0.327 0.000 2.287 108 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 108 V C 2.590 178.573 176.094 -0.185 0.000 1.053 108 V CA 1.826 63.930 62.300 -0.328 0.000 1.027 108 V CB -0.624 30.956 31.823 -0.405 0.000 0.646 108 V HN 0.283 nan 8.190 nan 0.000 0.447 109 K N -0.245 120.076 120.400 -0.133 0.000 2.057 109 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 109 K C 1.943 178.507 176.600 -0.060 0.000 1.049 109 K CA 1.317 57.558 56.287 -0.076 0.000 0.931 109 K CB -0.428 32.041 32.500 -0.052 0.000 0.714 109 K HN 0.349 nan 8.250 nan 0.000 0.440 110 L N 0.152 121.337 121.223 -0.065 0.000 2.046 110 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 110 L C 2.142 179.005 176.870 -0.012 0.000 1.077 110 L CA 1.110 55.938 54.840 -0.021 0.000 0.747 110 L CB -0.383 41.609 42.059 -0.110 0.000 0.896 110 L HN 0.180 nan 8.230 nan 0.000 0.432 111 I N -0.285 120.211 120.570 -0.124 0.000 2.264 111 I HA -0.327 3.843 4.170 -0.000 0.000 0.248 111 I C 2.648 178.781 176.117 0.026 0.000 1.111 111 I CA 1.540 62.774 61.300 -0.110 0.000 1.382 111 I CB -0.204 37.610 38.000 -0.311 0.000 1.060 111 I HN 0.376 nan 8.210 nan 0.000 0.418 112 E N 1.256 121.456 120.200 -0.001 0.000 2.051 112 E HA -0.249 4.101 4.350 -0.000 0.000 0.189 112 E C 2.278 178.880 176.600 0.004 0.000 0.979 112 E CA 0.866 57.277 56.400 0.018 0.000 0.803 112 E CB 0.011 29.707 29.700 -0.006 0.000 0.761 112 E HN 0.256 nan 8.360 nan 0.000 0.451 113 K N -0.219 120.163 120.400 -0.030 0.000 2.059 113 K HA -0.210 4.110 4.320 -0.000 0.000 0.212 113 K C 1.444 177.946 176.600 -0.164 0.000 1.050 113 K CA 1.694 57.909 56.287 -0.120 0.000 0.927 113 K CB -0.239 32.147 32.500 -0.190 0.000 0.714 113 K HN 0.237 nan 8.250 nan 0.000 0.447 114 Y N -0.588 119.673 120.300 -0.065 0.000 2.471 114 Y HA 0.020 4.570 4.550 -0.000 0.000 0.286 114 Y C 0.701 176.594 175.900 -0.011 0.000 1.188 114 Y CA 0.954 59.022 58.100 -0.054 0.000 1.286 114 Y CB -0.757 37.646 38.460 -0.095 0.000 1.072 114 Y HN 0.424 nan 8.280 nan 0.000 0.517 115 H N -0.618 118.514 119.070 0.105 0.000 2.527 115 H HA -0.168 4.388 4.556 -0.000 0.000 0.321 115 H C 0.244 175.658 175.328 0.144 0.000 1.092 115 H CA 0.328 56.433 56.048 0.095 0.000 1.118 115 H CB -2.570 27.222 29.762 0.051 0.000 1.536 115 H HN 0.380 nan 8.280 nan 0.000 0.407 116 L N 0.804 122.155 121.223 0.213 0.000 2.455 116 L HA 0.129 4.469 4.340 -0.000 0.000 0.272 116 L C 1.012 178.077 176.870 0.325 0.000 1.174 116 L CA 0.038 55.069 54.840 0.317 0.000 0.869 116 L CB 0.733 43.056 42.059 0.440 0.000 1.130 116 L HN 0.691 nan 8.230 nan 0.000 0.474 117 N N 3.206 122.018 118.700 0.186 0.000 2.430 117 N HA 0.005 4.745 4.740 -0.000 0.000 0.265 117 N C 0.873 176.147 175.510 -0.393 0.000 1.100 117 N CA -0.188 52.847 53.050 -0.025 0.000 0.961 117 N CB 1.280 39.753 38.487 -0.023 0.000 1.075 117 N HN 0.584 nan 8.380 nan 0.000 0.478 118 K N 2.618 122.626 120.400 -0.653 0.000 2.360 118 K HA -0.025 4.295 4.320 -0.000 0.000 0.201 118 K C 0.340 176.500 176.600 -0.733 0.000 1.046 118 K CA 1.041 56.544 56.287 -1.305 0.000 0.945 118 K CB 0.158 32.272 32.500 -0.643 0.000 0.750 118 K HN 0.331 nan 8.250 nan 0.000 0.464 119 N N 0.992 119.475 118.700 -0.362 0.000 2.467 119 N HA 0.057 4.797 4.740 -0.000 0.000 0.184 119 N C 0.091 175.526 175.510 -0.123 0.000 1.106 119 N CA 0.543 53.484 53.050 -0.181 0.000 0.892 119 N CB 0.373 38.797 38.487 -0.105 0.000 0.969 119 N HN 0.348 nan 8.380 nan 0.000 0.454 120 A N 0.815 123.553 122.820 -0.138 0.000 2.302 120 A HA 0.424 4.744 4.320 -0.000 0.000 0.285 120 A C 0.108 177.716 177.584 0.040 0.000 1.105 120 A CA -0.372 51.653 52.037 -0.019 0.000 0.816 120 A CB 0.627 19.651 19.000 0.039 0.000 1.067 120 A HN -0.063 nan 8.150 nan 0.000 0.489 121 K N 0.446 120.860 120.400 0.023 0.000 2.276 121 K HA 0.499 4.819 4.320 -0.000 0.000 0.283 121 K C -0.806 175.791 176.600 -0.005 0.000 1.044 121 K CA 0.127 56.422 56.287 0.013 0.000 0.944 121 K CB 1.225 33.719 32.500 -0.009 0.000 1.012 121 K HN 0.333 nan 8.250 nan 0.000 0.472 122 V N 4.744 124.625 119.914 -0.054 0.000 2.555 122 V HA 0.505 4.624 4.120 -0.000 0.000 0.302 122 V C -0.192 175.816 176.094 -0.143 0.000 1.038 122 V CA -0.845 61.348 62.300 -0.177 0.000 0.887 122 V CB 1.540 33.094 31.823 -0.448 0.000 0.991 122 V HN 0.610 nan 8.190 nan 0.000 0.434 123 I N 4.035 124.554 120.570 -0.085 0.000 2.436 123 I HA 0.459 4.629 4.170 -0.000 0.000 0.289 123 I C -0.745 175.418 176.117 0.078 0.000 1.010 123 I CA -0.820 60.496 61.300 0.028 0.000 1.098 123 I CB 2.244 40.353 38.000 0.181 0.000 1.266 123 I HN 0.287 nan 8.210 nan 0.000 0.434 124 V N 5.610 125.562 119.914 0.064 0.000 2.394 124 V HA 0.211 4.331 4.120 -0.000 0.000 0.282 124 V C 0.029 176.248 176.094 0.209 0.000 1.031 124 V CA -0.534 61.832 62.300 0.111 0.000 0.881 124 V CB 1.225 33.041 31.823 -0.010 0.000 0.982 124 V HN 0.651 nan 8.190 nan 0.000 0.451 125 H N 4.060 123.170 119.070 0.066 0.000 2.690 125 H HA 0.622 5.177 4.556 -0.000 0.000 0.289 125 H C 0.266 175.426 175.328 -0.280 0.000 1.089 125 H CA 0.396 56.281 56.048 -0.272 0.000 1.299 125 H CB 0.735 30.058 29.762 -0.731 0.000 1.405 125 H HN 0.970 nan 8.280 nan 0.000 0.463 126 G N 2.305 110.946 108.800 -0.265 0.000 2.334 126 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.566 126 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.566 126 G C -0.429 174.404 174.900 -0.112 0.000 1.413 126 G CA -0.172 44.743 45.100 -0.308 0.000 0.993 126 G HN 0.472 nan 8.290 nan 0.000 0.642 127 S N -0.725 114.922 115.700 -0.090 0.000 2.687 127 S HA 0.527 4.997 4.470 -0.000 0.000 0.247 127 S C 0.949 175.550 174.600 0.002 0.000 1.050 127 S CA 0.979 59.175 58.200 -0.008 0.000 1.063 127 S CB 0.665 63.868 63.200 0.004 0.000 1.039 127 S HN 1.503 nan 8.310 nan 0.000 0.580 128 G N -0.342 108.435 108.800 -0.038 0.000 3.176 128 G HA2 0.610 4.570 3.960 -0.000 0.000 0.272 128 G HA3 0.610 4.570 3.960 -0.000 0.000 0.272 128 G C 0.523 175.403 174.900 -0.034 0.000 1.349 128 G CA -0.020 45.065 45.100 -0.024 0.000 0.953 128 G HN 0.544 nan 8.290 nan 0.000 0.559 129 G N -0.164 108.619 108.800 -0.028 0.000 2.629 129 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.313 129 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.313 129 G C 1.202 176.096 174.900 -0.010 0.000 1.217 129 G CA 0.990 46.073 45.100 -0.028 0.000 0.994 129 G HN 0.783 nan 8.290 nan 0.000 0.549 130 M N 2.179 121.764 119.600 -0.025 0.000 2.505 130 M HA 0.279 4.759 4.480 -0.000 0.000 0.230 130 M C 2.619 178.910 176.300 -0.014 0.000 1.153 130 M CA 1.006 56.298 55.300 -0.012 0.000 0.997 130 M CB -0.234 32.348 32.600 -0.030 0.000 1.606 130 M HN 0.690 nan 8.290 nan 0.000 0.481 131 A N 1.204 124.016 122.820 -0.014 0.000 1.883 131 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 131 A C 2.268 179.865 177.584 0.021 0.000 1.186 131 A CA 1.716 53.750 52.037 -0.006 0.000 0.624 131 A CB -0.394 18.611 19.000 0.007 0.000 0.822 131 A HN 0.408 nan 8.150 nan 0.000 0.444 132 K N -0.728 119.705 120.400 0.054 0.000 2.057 132 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 132 K C 2.289 178.903 176.600 0.025 0.000 1.049 132 K CA 1.071 57.402 56.287 0.074 0.000 0.931 132 K CB -0.288 32.300 32.500 0.147 0.000 0.714 132 K HN 0.434 nan 8.250 nan 0.000 0.440 133 A N 0.541 123.404 122.820 0.070 0.000 1.902 133 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 133 A C 2.233 179.869 177.584 0.086 0.000 1.181 133 A CA 1.437 53.555 52.037 0.135 0.000 0.623 133 A CB -0.530 18.547 19.000 0.128 0.000 0.818 133 A HN 0.125 nan 8.150 nan 0.000 0.443 134 V N -0.552 119.376 119.914 0.025 0.000 2.270 134 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 134 V C 2.589 178.748 176.094 0.109 0.000 1.043 134 V CA 1.948 64.266 62.300 0.030 0.000 1.014 134 V CB -0.708 31.110 31.823 -0.009 0.000 0.645 134 V HN 0.363 nan 8.190 nan 0.000 0.447 135 V N 0.358 120.286 119.914 0.024 0.000 2.343 135 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 135 V C 2.678 178.696 176.094 -0.128 0.000 1.051 135 V CA 2.096 64.385 62.300 -0.019 0.000 1.036 135 V CB -1.110 30.659 31.823 -0.089 0.000 0.654 135 V HN 0.559 nan 8.190 nan 0.000 0.451 136 A N -0.213 122.402 122.820 -0.343 0.000 1.930 136 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 136 A C 2.415 180.105 177.584 0.176 0.000 1.175 136 A CA 1.829 53.740 52.037 -0.211 0.000 0.627 136 A CB -0.674 18.265 19.000 -0.102 0.000 0.815 136 A HN 0.552 nan 8.150 nan 0.000 0.443 137 A N -0.846 122.035 122.820 0.102 0.000 1.877 137 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 137 A C 1.939 179.424 177.584 -0.166 0.000 1.186 137 A CA 1.596 53.531 52.037 -0.169 0.000 0.620 137 A CB -0.778 17.981 19.000 -0.401 0.000 0.822 137 A HN 0.440 nan 8.150 nan 0.000 0.443 138 F N 0.056 119.947 119.950 -0.099 0.000 2.102 138 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 138 F C 2.301 178.173 175.800 0.120 0.000 1.105 138 F CA 2.009 59.891 58.000 -0.197 0.000 1.239 138 F CB -0.317 38.475 39.000 -0.346 0.000 0.991 138 F HN 0.179 nan 8.300 nan 0.000 0.474 139 K N 0.487 121.128 120.400 0.401 0.000 2.057 139 K HA -0.145 4.174 4.320 -0.000 0.000 0.207 139 K C 1.527 178.305 176.600 0.297 0.000 1.049 139 K CA 1.679 58.215 56.287 0.415 0.000 0.931 139 K CB -0.318 32.360 32.500 0.297 0.000 0.714 139 K HN 0.034 nan 8.250 nan 0.000 0.440 140 N N -0.354 118.494 118.700 0.246 0.000 2.467 140 N HA -0.047 4.693 4.740 -0.000 0.000 0.184 140 N C 0.679 176.303 175.510 0.191 0.000 1.106 140 N CA 0.932 54.113 53.050 0.219 0.000 0.892 140 N CB 0.404 39.051 38.487 0.267 0.000 0.969 140 N HN 0.296 nan 8.380 nan 0.000 0.454 141 S N -1.036 114.791 115.700 0.211 0.000 2.582 141 S HA 0.366 4.836 4.470 -0.000 0.000 0.234 141 S C 1.245 176.074 174.600 0.383 0.000 0.961 141 S CA 0.449 58.792 58.200 0.239 0.000 0.953 141 S CB -0.018 63.275 63.200 0.155 0.000 0.800 141 S HN 0.385 nan 8.310 nan 0.000 0.471 142 G N 0.779 109.789 108.800 0.351 0.000 2.313 142 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 142 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 142 G C 0.030 175.123 174.900 0.323 0.000 1.023 142 G CA -0.337 44.921 45.100 0.264 0.000 0.626 142 G HN 0.523 nan 8.290 nan 0.000 0.503 143 F N 2.163 122.250 119.950 0.228 0.000 2.549 143 F HA 0.224 4.751 4.527 -0.000 0.000 0.400 143 F C 1.623 177.603 175.800 0.300 0.000 1.011 143 F CA 0.721 58.863 58.000 0.237 0.000 1.148 143 F CB 0.612 39.779 39.000 0.279 0.000 0.993 143 F HN 0.073 nan 8.300 nan 0.000 0.540 144 E N 2.369 122.774 120.200 0.343 0.000 2.473 144 E HA 0.029 4.378 4.350 -0.000 0.000 0.204 144 E C 0.091 176.898 176.600 0.346 0.000 0.994 144 E CA 0.257 56.877 56.400 0.366 0.000 0.945 144 E CB 0.350 30.168 29.700 0.197 0.000 0.990 144 E HN 0.558 nan 8.360 nan 0.000 0.493 145 K N 1.340 121.873 120.400 0.221 0.000 2.385 145 K HA 0.366 4.686 4.320 -0.000 0.000 0.229 145 K C -0.500 176.108 176.600 0.013 0.000 1.089 145 K CA -0.116 56.240 56.287 0.115 0.000 1.060 145 K CB 0.803 33.344 32.500 0.069 0.000 1.698 145 K HN -0.085 nan 8.250 nan 0.000 0.469 146 L N 1.378 122.518 121.223 -0.139 0.000 2.408 146 L HA 0.480 4.820 4.340 -0.000 0.000 0.268 146 L C -1.476 175.217 176.870 -0.294 0.000 0.986 146 L CA -0.619 53.972 54.840 -0.415 0.000 0.820 146 L CB 1.471 42.930 42.059 -1.001 0.000 1.303 146 L HN 0.259 nan 8.230 nan 0.000 0.411 147 K N 5.436 125.739 120.400 -0.162 0.000 2.371 147 K HA 0.584 4.904 4.320 -0.000 0.000 0.251 147 K C -1.356 175.241 176.600 -0.006 0.000 0.934 147 K CA -0.624 55.638 56.287 -0.041 0.000 0.798 147 K CB 2.772 35.270 32.500 -0.004 0.000 1.204 147 K HN 0.433 nan 8.250 nan 0.000 0.427 148 I N 2.627 123.240 120.570 0.072 0.000 2.336 148 I HA 0.206 4.376 4.170 -0.000 0.000 0.292 148 I C -1.050 175.150 176.117 0.138 0.000 0.991 148 I CA -0.865 60.517 61.300 0.136 0.000 1.227 148 I CB 0.694 38.826 38.000 0.221 0.000 1.366 148 I HN 0.524 nan 8.210 nan 0.000 0.466 149 Y N 7.524 127.820 120.300 -0.007 0.000 2.328 149 Y HA 0.843 5.393 4.550 -0.000 0.000 0.336 149 Y C -0.813 175.146 175.900 0.098 0.000 0.960 149 Y CA -1.348 56.696 58.100 -0.093 0.000 1.134 149 Y CB 1.275 39.628 38.460 -0.177 0.000 1.166 149 Y HN 0.636 nan 8.280 nan 0.000 0.464 150 A N 6.786 129.594 122.820 -0.021 0.000 2.612 150 A HA 0.499 4.819 4.320 -0.000 0.000 0.293 150 A C 0.049 177.638 177.584 0.009 0.000 1.075 150 A CA -0.780 51.208 52.037 -0.081 0.000 0.680 150 A CB 1.125 20.162 19.000 0.061 0.000 1.279 150 A HN 0.772 nan 8.150 nan 0.000 0.411 151 R N 0.735 121.198 120.500 -0.063 0.000 2.093 151 R HA -0.014 4.326 4.340 -0.000 0.000 0.224 151 R C 0.014 176.330 176.300 0.025 0.000 1.101 151 R CA 1.014 57.107 56.100 -0.012 0.000 0.979 151 R CB -0.359 29.906 30.300 -0.058 0.000 0.877 151 R HN 0.529 nan 8.270 nan 0.000 0.441 152 N N 2.146 120.849 118.700 0.005 0.000 2.415 152 N HA 0.047 4.787 4.740 -0.000 0.000 0.250 152 N C 0.907 176.412 175.510 -0.009 0.000 1.127 152 N CA -0.038 53.008 53.050 -0.007 0.000 0.945 152 N CB 1.335 39.804 38.487 -0.030 0.000 1.196 152 N HN -0.068 nan 8.380 nan 0.000 0.499 153 V N 3.938 123.844 119.914 -0.014 0.000 2.343 153 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 153 V C 2.221 178.148 176.094 -0.279 0.000 1.051 153 V CA 1.347 63.566 62.300 -0.135 0.000 1.036 153 V CB -0.247 31.559 31.823 -0.028 0.000 0.654 153 V HN 0.537 nan 8.190 nan 0.000 0.451 154 K N 0.156 120.472 120.400 -0.140 0.000 2.097 154 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 154 K C 2.232 178.783 176.600 -0.082 0.000 1.050 154 K CA 1.698 57.915 56.287 -0.116 0.000 0.938 154 K CB -0.954 31.499 32.500 -0.079 0.000 0.718 154 K HN 0.511 nan 8.250 nan 0.000 0.442 155 T N 0.012 114.531 114.554 -0.058 0.000 2.857 155 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 155 T C 1.885 176.616 174.700 0.051 0.000 1.048 155 T CA 1.426 63.535 62.100 0.016 0.000 1.139 155 T CB -0.344 68.529 68.868 0.008 0.000 0.874 155 T HN 0.413 nan 8.240 nan 0.000 0.455 156 G N 0.924 109.699 108.800 -0.043 0.000 2.402 156 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 156 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 156 G C 1.508 176.344 174.900 -0.107 0.000 1.162 156 G CA 0.429 45.533 45.100 0.008 0.000 0.777 156 G HN 0.446 nan 8.290 nan 0.000 0.539 157 Q N -1.042 118.504 119.800 -0.425 0.000 2.084 157 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 157 Q C 2.223 178.216 176.000 -0.011 0.000 0.978 157 Q CA 1.423 57.058 55.803 -0.279 0.000 0.844 157 Q CB -0.290 28.269 28.738 -0.298 0.000 0.898 157 Q HN 0.630 nan 8.270 nan 0.000 0.426 158 Y N 0.821 121.070 120.300 -0.085 0.000 2.145 158 Y HA -0.253 4.297 4.550 -0.000 0.000 0.286 158 Y C 1.980 177.895 175.900 0.025 0.000 1.145 158 Y CA 1.091 59.172 58.100 -0.032 0.000 1.148 158 Y CB -0.287 38.151 38.460 -0.038 0.000 0.981 158 Y HN 0.079 nan 8.280 nan 0.000 0.507 159 L N 0.245 121.484 121.223 0.027 0.000 2.012 159 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 159 L C 2.564 179.512 176.870 0.130 0.000 1.073 159 L CA 2.184 57.064 54.840 0.066 0.000 0.748 159 L CB -1.804 40.367 42.059 0.188 0.000 0.891 159 L HN 0.448 nan 8.230 nan 0.000 0.431 160 A N -0.331 122.585 122.820 0.159 0.000 1.873 160 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 160 A C 2.478 180.124 177.584 0.102 0.000 1.193 160 A CA 2.412 54.580 52.037 0.219 0.000 0.629 160 A CB -0.893 18.252 19.000 0.242 0.000 0.826 160 A HN 0.525 nan 8.150 nan 0.000 0.447 161 A N -0.989 121.820 122.820 -0.019 0.000 1.902 161 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 161 A C 2.089 179.542 177.584 -0.220 0.000 1.181 161 A CA 1.745 53.726 52.037 -0.094 0.000 0.623 161 A CB -0.653 18.289 19.000 -0.096 0.000 0.818 161 A HN 0.526 nan 8.150 nan 0.000 0.443 162 L N -1.676 119.301 121.223 -0.410 0.000 2.043 162 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 162 L C 1.746 178.206 176.870 -0.684 0.000 1.075 162 L CA 1.893 56.347 54.840 -0.642 0.000 0.752 162 L CB -0.784 40.719 42.059 -0.928 0.000 0.891 162 L HN 0.541 nan 8.230 nan 0.000 0.432 163 Y N -0.961 119.263 120.300 -0.127 0.000 2.485 163 Y HA 0.427 4.977 4.550 -0.000 0.000 0.260 163 Y C 1.639 177.302 175.900 -0.395 0.000 1.173 163 Y CA 0.038 58.031 58.100 -0.179 0.000 1.252 163 Y CB -0.106 38.337 38.460 -0.029 0.000 1.123 163 Y HN 0.207 nan 8.280 nan 0.000 0.524 164 G N -0.410 108.290 108.800 -0.167 0.000 2.176 164 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.252 164 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.252 164 G C -0.409 174.409 174.900 -0.137 0.000 1.024 164 G CA 0.049 45.047 45.100 -0.170 0.000 0.755 164 G HN 0.284 nan 8.290 nan 0.000 0.507 165 Y N -0.426 119.944 120.300 0.117 0.000 2.654 165 Y HA 0.777 5.327 4.550 -0.000 0.000 0.327 165 Y C 0.709 176.677 175.900 0.112 0.000 1.122 165 Y CA -0.973 57.198 58.100 0.118 0.000 1.227 165 Y CB 1.254 39.797 38.460 0.138 0.000 1.370 165 Y HN 0.452 nan 8.280 nan 0.000 0.528 166 A N 0.475 123.480 122.820 0.307 0.000 2.304 166 A HA 0.503 4.823 4.320 -0.000 0.000 0.301 166 A C -1.750 175.971 177.584 0.227 0.000 1.132 166 A CA -0.373 51.790 52.037 0.211 0.000 0.819 166 A CB 0.068 19.151 19.000 0.139 0.000 1.094 166 A HN 0.651 nan 8.150 nan 0.000 0.492 167 Y N 2.348 122.710 120.300 0.103 0.000 2.387 167 Y HA 0.671 5.221 4.550 -0.000 0.000 0.336 167 Y C -0.364 175.584 175.900 0.080 0.000 1.067 167 Y CA -1.138 57.020 58.100 0.095 0.000 1.114 167 Y CB 1.150 39.664 38.460 0.090 0.000 1.208 167 Y HN 0.705 nan 8.280 nan 0.000 0.458 168 I N 3.053 123.090 120.570 -0.888 0.000 2.647 168 I HA 0.439 4.608 4.170 -0.000 0.000 0.295 168 I C -0.214 175.395 176.117 -0.848 0.000 1.078 168 I CA -0.888 60.002 61.300 -0.683 0.000 1.048 168 I CB 2.331 40.147 38.000 -0.306 0.000 1.239 168 I HN 0.733 nan 8.210 nan 0.000 0.421 169 N N 2.950 121.382 118.700 -0.446 0.000 2.424 169 N HA -0.010 4.730 4.740 -0.000 0.000 0.178 169 N C 0.015 175.469 175.510 -0.093 0.000 1.060 169 N CA 0.777 53.745 53.050 -0.136 0.000 0.901 169 N CB 0.516 39.011 38.487 0.014 0.000 0.979 169 N HN 0.884 nan 8.380 nan 0.000 0.451 170 S N -1.230 114.318 115.700 -0.254 0.000 2.596 170 S HA 0.386 4.856 4.470 -0.000 0.000 0.270 170 S C 0.287 174.571 174.600 -0.527 0.000 1.155 170 S CA -0.822 57.154 58.200 -0.374 0.000 0.827 170 S CB 0.921 63.999 63.200 -0.204 0.000 1.130 170 S HN 0.019 nan 8.310 nan 0.000 0.467 171 L N 0.328 121.189 121.223 -0.604 0.000 2.607 171 L HA 0.352 4.692 4.340 -0.000 0.000 0.228 171 L C 1.016 177.800 176.870 -0.142 0.000 1.123 171 L CA 0.014 54.556 54.840 -0.497 0.000 0.890 171 L CB -0.385 41.133 42.059 -0.902 0.000 1.103 171 L HN 0.849 nan 8.230 nan 0.000 0.468 172 E N 1.823 121.942 120.200 -0.135 0.000 2.868 172 E HA -0.214 4.136 4.350 -0.000 0.000 0.246 172 E C 0.208 176.803 176.600 -0.008 0.000 0.962 172 E CA 0.250 56.620 56.400 -0.050 0.000 0.955 172 E CB 0.078 29.741 29.700 -0.062 0.000 0.903 172 E HN 0.235 nan 8.360 nan 0.000 0.524 173 N N 2.546 121.262 118.700 0.025 0.000 2.708 173 N HA -0.197 4.543 4.740 -0.000 0.000 0.251 173 N C -1.170 174.361 175.510 0.035 0.000 1.123 173 N CA 1.061 54.124 53.050 0.021 0.000 0.739 173 N CB -0.777 37.710 38.487 0.001 0.000 1.113 173 N HN 0.519 nan 8.380 nan 0.000 0.561 174 Q N 0.350 120.214 119.800 0.106 0.000 2.214 174 Q HA 0.500 4.839 4.340 -0.000 0.000 0.251 174 Q C 0.265 176.299 176.000 0.056 0.000 0.936 174 Q CA -0.168 55.717 55.803 0.137 0.000 0.894 174 Q CB 1.401 30.280 28.738 0.234 0.000 1.252 174 Q HN 0.402 nan 8.270 nan 0.000 0.448 175 Q N -0.153 119.607 119.800 -0.066 0.000 2.359 175 Q HA 0.873 5.213 4.340 -0.000 0.000 0.274 175 Q C -1.496 174.397 176.000 -0.178 0.000 1.074 175 Q CA -0.968 54.654 55.803 -0.302 0.000 0.810 175 Q CB 2.370 30.966 28.738 -0.236 0.000 1.342 175 Q HN 0.620 nan 8.270 nan 0.000 0.427 176 A N 1.085 123.745 122.820 -0.267 0.000 2.520 176 A HA 0.462 4.782 4.320 -0.000 0.000 0.298 176 A C -0.614 176.895 177.584 -0.126 0.000 1.051 176 A CA -0.676 51.299 52.037 -0.103 0.000 0.690 176 A CB 1.176 20.197 19.000 0.035 0.000 1.281 176 A HN 0.793 nan 8.150 nan 0.000 0.402 177 D N 0.821 121.179 120.400 -0.069 0.000 2.162 177 D HA 0.056 4.695 4.640 -0.000 0.000 0.203 177 D C 0.212 176.496 176.300 -0.028 0.000 0.967 177 D CA 1.510 55.482 54.000 -0.047 0.000 0.840 177 D CB 0.337 41.130 40.800 -0.012 0.000 0.972 177 D HN 0.537 nan 8.370 nan 0.000 0.482 178 I N 1.667 122.223 120.570 -0.024 0.000 2.382 178 I HA 0.223 4.393 4.170 -0.000 0.000 0.286 178 I C -0.674 175.396 176.117 -0.078 0.000 1.002 178 I CA -0.465 60.826 61.300 -0.015 0.000 1.135 178 I CB 1.982 39.993 38.000 0.020 0.000 1.288 178 I HN -0.315 nan 8.210 nan 0.000 0.448 179 L N 7.228 128.405 121.223 -0.077 0.000 2.305 179 L HA 0.629 4.969 4.340 -0.000 0.000 0.284 179 L C -0.748 176.158 176.870 0.059 0.000 1.013 179 L CA -0.896 53.784 54.840 -0.266 0.000 0.819 179 L CB 1.759 43.431 42.059 -0.644 0.000 1.227 179 L HN 0.254 nan 8.230 nan 0.000 0.417 180 V N 1.951 121.938 119.914 0.122 0.000 2.487 180 V HA 0.335 4.454 4.120 -0.000 0.000 0.298 180 V C -0.360 175.901 176.094 0.278 0.000 1.028 180 V CA -0.726 61.679 62.300 0.174 0.000 0.860 180 V CB 1.864 33.662 31.823 -0.041 0.000 0.991 180 V HN 0.711 nan 8.190 nan 0.000 0.427 181 N N 3.318 122.164 118.700 0.243 0.000 2.422 181 N HA 0.446 5.186 4.740 -0.000 0.000 0.266 181 N C 0.168 175.629 175.510 -0.081 0.000 1.007 181 N CA -0.389 52.695 53.050 0.058 0.000 0.941 181 N CB 1.835 40.352 38.487 0.050 0.000 1.115 181 N HN 0.548 nan 8.380 nan 0.000 0.492 182 V N 0.193 120.012 119.914 -0.159 0.000 3.253 182 V HA 0.314 4.434 4.120 -0.000 0.000 0.320 182 V C 0.721 176.694 176.094 -0.202 0.000 1.442 182 V CA 0.076 62.279 62.300 -0.162 0.000 1.097 182 V CB -0.835 30.907 31.823 -0.135 0.000 1.008 182 V HN 0.668 nan 8.190 nan 0.000 0.463 183 T N -0.851 113.519 114.554 -0.307 0.000 2.770 183 T HA 0.360 4.710 4.350 -0.000 0.000 0.281 183 T C 1.045 175.621 174.700 -0.206 0.000 0.981 183 T CA 0.456 62.358 62.100 -0.330 0.000 0.955 183 T CB 1.300 69.835 68.868 -0.554 0.000 1.060 183 T HN 0.713 nan 8.240 nan 0.000 0.531 184 S N -0.742 114.853 115.700 -0.175 0.000 2.597 184 S HA 0.250 4.719 4.470 -0.000 0.000 0.224 184 S C 0.537 175.076 174.600 -0.102 0.000 0.955 184 S CA -0.707 57.425 58.200 -0.113 0.000 0.933 184 S CB -0.966 62.179 63.200 -0.091 0.000 0.788 184 S HN 0.640 nan 8.310 nan 0.000 0.488 185 I N 2.611 123.098 120.570 -0.139 0.000 2.741 185 I HA 0.281 4.451 4.170 -0.000 0.000 0.288 185 I C 1.539 177.630 176.117 -0.042 0.000 1.192 185 I CA 1.286 62.526 61.300 -0.099 0.000 1.426 185 I CB 0.032 37.950 38.000 -0.136 0.000 1.367 185 I HN 0.513 nan 8.210 nan 0.000 0.563 186 G N 4.984 113.778 108.800 -0.011 0.000 2.213 186 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.236 186 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.236 186 G C 0.406 175.317 174.900 0.017 0.000 0.991 186 G CA -0.439 44.677 45.100 0.027 0.000 0.629 186 G HN 0.503 nan 8.290 nan 0.000 0.517 187 M N 1.413 121.010 119.600 -0.005 0.000 2.219 187 M HA 0.226 4.706 4.480 -0.000 0.000 0.353 187 M C 0.811 177.106 176.300 -0.008 0.000 1.304 187 M CA 0.107 55.401 55.300 -0.010 0.000 1.115 187 M CB 0.605 33.190 32.600 -0.026 0.000 1.664 187 M HN 0.097 nan 8.290 nan 0.000 0.459 188 K N 2.546 122.943 120.400 -0.005 0.000 2.402 188 K HA 0.207 4.527 4.320 -0.000 0.000 0.285 188 K C 0.561 177.155 176.600 -0.011 0.000 1.054 188 K CA 0.907 57.191 56.287 -0.005 0.000 1.001 188 K CB 0.191 32.690 32.500 -0.002 0.000 0.946 188 K HN 0.957 nan 8.250 nan 0.000 0.473 189 G N 2.672 111.466 108.800 -0.011 0.000 3.134 189 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.195 189 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.195 189 G C 0.253 175.143 174.900 -0.017 0.000 1.054 189 G CA -0.220 44.871 45.100 -0.014 0.000 0.828 189 G HN 0.831 nan 8.290 nan 0.000 0.462 190 G N 0.058 108.846 108.800 -0.020 0.000 2.509 190 G HA2 0.569 4.529 3.960 -0.000 0.000 0.328 190 G HA3 0.569 4.529 3.960 -0.000 0.000 0.328 190 G C 0.598 175.485 174.900 -0.022 0.000 1.194 190 G CA 0.245 45.330 45.100 -0.025 0.000 0.967 190 G HN 0.785 nan 8.290 nan 0.000 0.488 191 K N -1.205 119.181 120.400 -0.024 0.000 2.505 191 K HA 0.167 4.487 4.320 -0.000 0.000 0.192 191 K C 0.673 177.259 176.600 -0.023 0.000 1.025 191 K CA 0.793 57.067 56.287 -0.021 0.000 1.086 191 K CB 0.371 32.858 32.500 -0.021 0.000 0.840 191 K HN 0.454 nan 8.250 nan 0.000 0.514 192 E N 1.007 121.190 120.200 -0.029 0.000 2.499 192 E HA 0.044 4.394 4.350 -0.000 0.000 0.199 192 E C 0.544 177.133 176.600 -0.019 0.000 1.016 192 E CA -0.218 56.163 56.400 -0.031 0.000 0.933 192 E CB 0.454 30.123 29.700 -0.050 0.000 1.050 192 E HN 0.360 nan 8.360 nan 0.000 0.462 193 E N 0.625 120.818 120.200 -0.011 0.000 2.086 193 E HA -0.212 4.138 4.350 -0.000 0.000 0.200 193 E C 1.420 178.027 176.600 0.013 0.000 1.012 193 E CA 1.205 57.605 56.400 0.000 0.000 0.812 193 E CB 0.165 29.866 29.700 0.001 0.000 0.743 193 E HN 0.256 nan 8.360 nan 0.000 0.453 194 M N 0.835 120.442 119.600 0.011 0.000 2.509 194 M HA 0.078 4.558 4.480 -0.000 0.000 0.250 194 M C -0.088 176.224 176.300 0.021 0.000 1.132 194 M CA 0.376 55.688 55.300 0.020 0.000 1.080 194 M CB -0.341 32.268 32.600 0.015 0.000 1.408 194 M HN -0.156 nan 8.290 nan 0.000 0.484 195 D N 1.406 121.810 120.400 0.007 0.000 2.382 195 D HA 0.259 4.899 4.640 -0.000 0.000 0.240 195 D C 0.028 176.338 176.300 0.017 0.000 1.146 195 D CA 0.087 54.087 54.000 -0.001 0.000 0.897 195 D CB 1.205 41.993 40.800 -0.021 0.000 1.197 195 D HN 0.107 nan 8.370 nan 0.000 0.432 196 L N 1.239 122.468 121.223 0.010 0.000 2.292 196 L HA 0.289 4.629 4.340 -0.000 0.000 0.284 196 L C 1.486 178.325 176.870 -0.052 0.000 1.065 196 L CA -0.518 54.345 54.840 0.038 0.000 0.806 196 L CB 1.364 43.444 42.059 0.035 0.000 1.175 196 L HN 0.462 nan 8.230 nan 0.000 0.431 197 A N 3.869 126.619 122.820 -0.117 0.000 1.969 197 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 197 A C 0.457 177.625 177.584 -0.693 0.000 1.169 197 A CA 1.254 53.062 52.037 -0.383 0.000 0.635 197 A CB -0.156 18.469 19.000 -0.625 0.000 0.810 197 A HN 0.503 nan 8.150 nan 0.000 0.445 198 F N -1.594 118.158 119.950 -0.330 0.000 2.578 198 F HA 0.481 5.008 4.527 -0.000 0.000 0.311 198 F C -2.587 173.175 175.800 -0.064 0.000 1.094 198 F CA -2.594 55.282 58.000 -0.208 0.000 0.923 198 F CB 1.578 40.504 39.000 -0.123 0.000 1.230 198 F HN -0.204 nan 8.300 nan 0.000 0.450 199 P HA 0.076 nan 4.420 nan 0.000 0.267 199 P C 0.241 177.584 177.300 0.073 0.000 1.201 199 P CA -0.036 63.090 63.100 0.042 0.000 0.775 199 P CB 0.807 32.520 31.700 0.021 0.000 0.854 200 K N 1.946 122.279 120.400 -0.111 0.000 2.044 200 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 200 K C 2.002 178.617 176.600 0.024 0.000 1.049 200 K CA 2.061 58.158 56.287 -0.317 0.000 0.927 200 K CB -0.665 31.488 32.500 -0.579 0.000 0.713 200 K HN 0.466 nan 8.250 nan 0.000 0.443 201 A N 0.557 123.414 122.820 0.062 0.000 1.940 201 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 201 A C 1.997 179.661 177.584 0.134 0.000 1.176 201 A CA 1.267 53.365 52.037 0.103 0.000 0.631 201 A CB -0.655 18.394 19.000 0.082 0.000 0.814 201 A HN 0.280 nan 8.150 nan 0.000 0.446 202 F N 0.009 119.984 119.950 0.042 0.000 2.146 202 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 202 F C 2.045 177.883 175.800 0.063 0.000 1.096 202 F CA 1.498 59.525 58.000 0.045 0.000 1.275 202 F CB -0.113 38.933 39.000 0.076 0.000 1.008 202 F HN 0.146 nan 8.300 nan 0.000 0.480 203 I N -0.427 120.323 120.570 0.300 0.000 2.202 203 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 203 I C 1.994 178.219 176.117 0.181 0.000 1.091 203 I CA 1.715 63.182 61.300 0.279 0.000 1.368 203 I CB -0.470 37.799 38.000 0.447 0.000 1.058 203 I HN 0.009 nan 8.210 nan 0.000 0.410 204 D N 0.917 121.450 120.400 0.222 0.000 2.218 204 D HA -0.164 4.476 4.640 -0.000 0.000 0.204 204 D C 1.673 177.988 176.300 0.025 0.000 0.976 204 D CA 1.290 55.370 54.000 0.133 0.000 0.853 204 D CB -0.118 40.786 40.800 0.174 0.000 0.939 204 D HN 0.353 nan 8.370 nan 0.000 0.481 205 N N -0.639 118.044 118.700 -0.029 0.000 2.422 205 N HA 0.151 4.891 4.740 -0.000 0.000 0.181 205 N C 0.401 175.835 175.510 -0.127 0.000 1.080 205 N CA -0.155 52.833 53.050 -0.103 0.000 0.893 205 N CB 0.394 38.775 38.487 -0.176 0.000 0.973 205 N HN 0.068 nan 8.380 nan 0.000 0.456 206 A N -0.050 122.711 122.820 -0.100 0.000 2.251 206 A HA 0.380 4.700 4.320 -0.000 0.000 0.278 206 A C 1.145 178.701 177.584 -0.047 0.000 1.206 206 A CA -0.134 51.853 52.037 -0.083 0.000 0.822 206 A CB 0.773 19.741 19.000 -0.053 0.000 1.187 206 A HN 0.065 nan 8.150 nan 0.000 0.504 207 S N -2.498 113.180 115.700 -0.037 0.000 2.741 207 S HA 0.336 4.805 4.470 -0.000 0.000 0.245 207 S C -0.235 174.351 174.600 -0.023 0.000 1.083 207 S CA 0.490 58.676 58.200 -0.024 0.000 0.873 207 S CB 0.233 63.427 63.200 -0.011 0.000 0.814 207 S HN 0.633 nan 8.310 nan 0.000 0.476 208 V N 1.849 121.752 119.914 -0.019 0.000 2.623 208 V HA 0.819 4.938 4.120 -0.000 0.000 0.304 208 V C -0.724 175.356 176.094 -0.024 0.000 1.054 208 V CA -0.854 61.428 62.300 -0.030 0.000 0.882 208 V CB 1.231 33.055 31.823 0.002 0.000 1.002 208 V HN 0.336 nan 8.190 nan 0.000 0.424 209 A N 5.095 127.861 122.820 -0.089 0.000 2.287 209 A HA 0.816 5.136 4.320 -0.000 0.000 0.317 209 A C -1.028 176.549 177.584 -0.013 0.000 1.220 209 A CA -0.399 51.556 52.037 -0.136 0.000 0.835 209 A CB 0.631 19.282 19.000 -0.581 0.000 1.180 209 A HN 0.909 nan 8.150 nan 0.000 0.500 210 F N 3.362 123.331 119.950 0.031 0.000 2.445 210 F HA 0.397 4.924 4.527 -0.000 0.000 0.348 210 F C -1.060 174.878 175.800 0.231 0.000 1.125 210 F CA -0.791 57.239 58.000 0.049 0.000 0.983 210 F CB 1.021 40.055 39.000 0.057 0.000 1.198 210 F HN 0.547 nan 8.300 nan 0.000 0.436 211 D N 5.265 125.976 120.400 0.517 0.000 2.408 211 D HA 0.226 4.866 4.640 -0.000 0.000 0.243 211 D C 0.421 176.853 176.300 0.221 0.000 1.075 211 D CA -0.272 53.938 54.000 0.349 0.000 0.832 211 D CB 2.576 43.590 40.800 0.357 0.000 1.162 211 D HN 0.379 nan 8.370 nan 0.000 0.515 212 V N 2.865 122.808 119.914 0.050 0.000 2.871 212 V HA -0.032 4.088 4.120 -0.000 0.000 0.256 212 V C 1.050 177.160 176.094 0.026 0.000 1.082 212 V CA 0.365 62.672 62.300 0.013 0.000 1.105 212 V CB 0.094 31.854 31.823 -0.106 0.000 0.713 212 V HN 0.442 nan 8.190 nan 0.000 0.473 213 V N 0.875 120.811 119.914 0.036 0.000 2.617 213 V HA 0.154 4.274 4.120 -0.000 0.000 0.304 213 V C 1.188 177.296 176.094 0.023 0.000 1.040 213 V CA 1.118 63.431 62.300 0.022 0.000 1.149 213 V CB 0.808 32.652 31.823 0.035 0.000 0.914 213 V HN 0.408 nan 8.190 nan 0.000 0.487 214 A N 4.267 127.081 122.820 -0.011 0.000 2.138 214 A HA 0.666 4.985 4.320 -0.000 0.000 0.203 214 A C 0.922 178.484 177.584 -0.037 0.000 1.286 214 A CA 0.887 52.905 52.037 -0.031 0.000 0.929 214 A CB 0.318 19.273 19.000 -0.076 0.000 0.975 214 A HN 1.163 nan 8.150 nan 0.000 0.480 215 M N 1.601 121.183 119.600 -0.031 0.000 2.018 215 M HA 0.670 5.150 4.480 -0.000 0.000 0.311 215 M C -3.248 173.048 176.300 -0.007 0.000 0.928 215 M CA -2.199 53.087 55.300 -0.023 0.000 0.911 215 M CB 0.699 33.280 32.600 -0.032 0.000 1.447 215 M HN 0.159 nan 8.290 nan 0.000 0.407 216 P HA 0.589 nan 4.420 nan 0.000 0.285 216 P C 0.362 177.669 177.300 0.012 0.000 1.269 216 P CA -0.350 62.754 63.100 0.007 0.000 0.844 216 P CB 1.573 33.282 31.700 0.015 0.000 1.094 217 V N -0.148 119.769 119.914 0.006 0.000 3.630 217 V HA 0.033 4.153 4.120 -0.000 0.000 0.273 217 V C 0.624 176.727 176.094 0.014 0.000 1.248 217 V CA 1.208 63.512 62.300 0.007 0.000 1.170 217 V CB -1.289 30.532 31.823 -0.003 0.000 0.899 217 V HN 0.519 nan 8.190 nan 0.000 0.457 218 E N 1.115 121.328 120.200 0.021 0.000 2.580 218 E HA 0.266 4.616 4.350 -0.000 0.000 0.248 218 E C 0.058 176.686 176.600 0.047 0.000 1.018 218 E CA -0.077 56.339 56.400 0.027 0.000 0.775 218 E CB 1.689 31.401 29.700 0.020 0.000 1.378 218 E HN 0.482 nan 8.360 nan 0.000 0.401 219 T N -1.048 113.549 114.554 0.071 0.000 2.849 219 T HA 0.282 4.632 4.350 -0.000 0.000 0.284 219 T C -1.712 173.066 174.700 0.131 0.000 1.004 219 T CA -1.571 60.593 62.100 0.106 0.000 1.021 219 T CB 1.338 70.300 68.868 0.157 0.000 1.013 219 T HN -0.092 nan 8.240 nan 0.000 0.527 220 P HA -0.090 nan 4.420 nan 0.000 0.216 220 P C 1.275 178.728 177.300 0.256 0.000 1.153 220 P CA 0.683 63.882 63.100 0.165 0.000 0.858 220 P CB -0.160 31.619 31.700 0.133 0.000 0.789 221 F N 0.413 120.437 119.950 0.123 0.000 2.095 221 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 221 F C 1.966 177.870 175.800 0.174 0.000 1.104 221 F CA 1.408 59.511 58.000 0.173 0.000 1.232 221 F CB -0.944 38.170 39.000 0.190 0.000 0.987 221 F HN -0.225 nan 8.300 nan 0.000 0.475 222 I N 0.300 120.840 120.570 -0.050 0.000 2.286 222 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 222 I C 2.546 178.624 176.117 -0.063 0.000 1.104 222 I CA 1.090 62.282 61.300 -0.179 0.000 1.397 222 I CB -1.063 36.886 38.000 -0.084 0.000 1.072 222 I HN 0.167 nan 8.210 nan 0.000 0.417 223 R N -0.114 120.405 120.500 0.030 0.000 2.091 223 R HA -0.238 4.102 4.340 -0.000 0.000 0.238 223 R C 2.291 178.626 176.300 0.059 0.000 1.136 223 R CA 1.622 57.749 56.100 0.045 0.000 0.959 223 R CB -0.809 29.537 30.300 0.077 0.000 0.856 223 R HN 0.361 nan 8.270 nan 0.000 0.437 224 Y N 0.931 121.240 120.300 0.014 0.000 2.220 224 Y HA -0.141 4.409 4.550 -0.000 0.000 0.291 224 Y C 2.298 178.194 175.900 -0.007 0.000 1.129 224 Y CA 1.244 59.361 58.100 0.028 0.000 1.161 224 Y CB -0.281 38.231 38.460 0.086 0.000 0.997 224 Y HN 0.076 nan 8.280 nan 0.000 0.522 225 A N 0.270 123.097 122.820 0.011 0.000 1.883 225 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 225 A C 2.127 179.623 177.584 -0.148 0.000 1.186 225 A CA 2.059 54.037 52.037 -0.100 0.000 0.624 225 A CB -0.826 18.050 19.000 -0.207 0.000 0.822 225 A HN 0.636 nan 8.150 nan 0.000 0.444 226 Q N -0.884 118.839 119.800 -0.128 0.000 2.061 226 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 226 Q C 2.401 178.328 176.000 -0.123 0.000 0.984 226 Q CA 1.589 57.328 55.803 -0.106 0.000 0.846 226 Q CB -0.397 28.296 28.738 -0.075 0.000 0.902 226 Q HN 0.693 nan 8.270 nan 0.000 0.421 227 A N 0.798 123.522 122.820 -0.161 0.000 2.067 227 A HA -0.105 4.214 4.320 -0.000 0.000 0.219 227 A C 1.615 179.062 177.584 -0.228 0.000 1.158 227 A CA 0.863 52.793 52.037 -0.179 0.000 0.661 227 A CB -0.017 18.871 19.000 -0.187 0.000 0.801 227 A HN 0.105 nan 8.150 nan 0.000 0.452 228 R N -1.070 119.252 120.500 -0.296 0.000 2.388 228 R HA 0.210 4.550 4.340 -0.000 0.000 0.247 228 R C 1.152 177.369 176.300 -0.138 0.000 0.931 228 R CA 0.536 56.490 56.100 -0.244 0.000 1.082 228 R CB -0.662 29.443 30.300 -0.324 0.000 1.135 228 R HN 0.752 nan 8.270 nan 0.000 0.525 229 G N 1.484 110.215 108.800 -0.115 0.000 2.162 229 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 229 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 229 G C 0.044 174.904 174.900 -0.066 0.000 0.976 229 G CA 0.084 45.138 45.100 -0.077 0.000 0.655 229 G HN 0.144 nan 8.290 nan 0.000 0.533 230 K N 0.244 120.597 120.400 -0.079 0.000 2.202 230 K HA 0.401 4.721 4.320 -0.000 0.000 0.264 230 K C 0.567 177.127 176.600 -0.067 0.000 1.010 230 K CA -0.598 55.648 56.287 -0.067 0.000 0.940 230 K CB 0.771 33.227 32.500 -0.073 0.000 0.983 230 K HN 0.405 nan 8.250 nan 0.000 0.475 231 Q N 1.281 121.049 119.800 -0.053 0.000 2.313 231 Q HA 0.075 4.415 4.340 -0.000 0.000 0.266 231 Q C -0.793 175.134 176.000 -0.121 0.000 0.989 231 Q CA 0.233 56.005 55.803 -0.051 0.000 0.890 231 Q CB 0.513 29.243 28.738 -0.013 0.000 1.200 231 Q HN 0.667 nan 8.270 nan 0.000 0.396 232 T N 1.970 116.437 114.554 -0.145 0.000 2.863 232 T HA 0.762 5.112 4.350 -0.000 0.000 0.285 232 T C -0.248 174.246 174.700 -0.342 0.000 1.009 232 T CA -0.851 61.122 62.100 -0.212 0.000 0.989 232 T CB 0.675 69.445 68.868 -0.164 0.000 1.004 232 T HN 0.530 nan 8.240 nan 0.000 0.455 233 I N 2.576 122.898 120.570 -0.413 0.000 2.436 233 I HA 0.541 4.711 4.170 -0.000 0.000 0.289 233 I C 0.300 176.335 176.117 -0.137 0.000 1.010 233 I CA -0.873 60.119 61.300 -0.514 0.000 1.098 233 I CB 2.170 39.498 38.000 -1.120 0.000 1.266 233 I HN 0.873 nan 8.210 nan 0.000 0.434 234 S N 3.389 119.058 115.700 -0.052 0.000 2.664 234 S HA 0.568 5.037 4.470 -0.000 0.000 0.304 234 S C 1.108 175.771 174.600 0.104 0.000 1.099 234 S CA -0.087 58.148 58.200 0.058 0.000 1.003 234 S CB 1.706 64.916 63.200 0.017 0.000 1.092 234 S HN 0.809 nan 8.310 nan 0.000 0.525 235 G N 0.631 109.493 108.800 0.103 0.000 2.448 235 G HA2 0.063 4.023 3.960 -0.000 0.000 0.219 235 G HA3 0.063 4.023 3.960 -0.000 0.000 0.219 235 G C 1.423 176.333 174.900 0.015 0.000 1.127 235 G CA 0.761 45.909 45.100 0.080 0.000 0.766 235 G HN 1.106 nan 8.290 nan 0.000 0.552 236 A N 1.036 123.850 122.820 -0.009 0.000 1.930 236 A HA 0.382 4.702 4.320 -0.000 0.000 0.217 236 A C 2.728 180.287 177.584 -0.042 0.000 1.175 236 A CA 1.869 53.874 52.037 -0.053 0.000 0.627 236 A CB -0.540 18.434 19.000 -0.044 0.000 0.815 236 A HN 0.663 nan 8.150 nan 0.000 0.443 237 A N -0.565 122.252 122.820 -0.005 0.000 2.014 237 A HA 0.124 4.443 4.320 -0.000 0.000 0.218 237 A C 2.116 179.701 177.584 0.002 0.000 1.163 237 A CA 1.492 53.530 52.037 0.002 0.000 0.652 237 A CB -0.579 18.436 19.000 0.024 0.000 0.808 237 A HN 0.327 nan 8.150 nan 0.000 0.449 238 V N 0.327 120.255 119.914 0.024 0.000 2.323 238 V HA -0.194 3.926 4.120 -0.000 0.000 0.244 238 V C 2.404 178.488 176.094 -0.017 0.000 1.041 238 V CA 1.451 63.774 62.300 0.038 0.000 1.025 238 V CB -0.604 31.277 31.823 0.097 0.000 0.656 238 V HN 0.484 nan 8.190 nan 0.000 0.451 239 I N 0.195 120.724 120.570 -0.069 0.000 2.163 239 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 239 I C 2.492 178.508 176.117 -0.168 0.000 1.085 239 I CA 1.629 62.838 61.300 -0.151 0.000 1.347 239 I CB -0.921 36.907 38.000 -0.285 0.000 1.044 239 I HN 0.172 nan 8.210 nan 0.000 0.408 240 V N 0.622 120.445 119.914 -0.152 0.000 2.295 240 V HA -0.249 3.870 4.120 -0.000 0.000 0.246 240 V C 2.487 178.529 176.094 -0.086 0.000 1.049 240 V CA 1.331 63.544 62.300 -0.145 0.000 1.024 240 V CB -0.680 31.105 31.823 -0.064 0.000 0.648 240 V HN 0.300 nan 8.190 nan 0.000 0.447 241 L N 1.039 122.239 121.223 -0.038 0.000 2.093 241 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 241 L C 2.568 179.440 176.870 0.002 0.000 1.085 241 L CA 2.475 57.310 54.840 -0.009 0.000 0.755 241 L CB -0.932 41.126 42.059 -0.003 0.000 0.904 241 L HN 0.647 nan 8.230 nan 0.000 0.435 242 Q N -0.510 119.291 119.800 0.002 0.000 2.119 242 Q HA -0.062 4.278 4.340 -0.000 0.000 0.201 242 Q C 2.035 178.062 176.000 0.046 0.000 0.972 242 Q CA 1.919 57.741 55.803 0.031 0.000 0.847 242 Q CB -1.075 27.689 28.738 0.043 0.000 0.903 242 Q HN 0.381 nan 8.270 nan 0.000 0.433 243 A N 0.848 123.675 122.820 0.011 0.000 1.902 243 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 243 A C 2.378 180.032 177.584 0.116 0.000 1.181 243 A CA 1.554 53.613 52.037 0.037 0.000 0.623 243 A CB -0.928 17.939 19.000 -0.221 0.000 0.818 243 A HN 0.256 nan 8.150 nan 0.000 0.443 244 V N 0.581 120.544 119.914 0.081 0.000 2.332 244 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 244 V C 2.536 178.705 176.094 0.125 0.000 1.055 244 V CA 2.171 64.551 62.300 0.134 0.000 1.038 244 V CB -0.774 31.093 31.823 0.074 0.000 0.651 244 V HN 0.546 nan 8.190 nan 0.000 0.450 245 E N 0.034 120.271 120.200 0.061 0.000 2.118 245 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 245 E C 2.255 178.817 176.600 -0.064 0.000 0.992 245 E CA 1.408 57.814 56.400 0.010 0.000 0.804 245 E CB -0.296 29.404 29.700 -0.000 0.000 0.741 245 E HN 0.725 nan 8.360 nan 0.000 0.458 246 Q N -0.120 119.641 119.800 -0.063 0.000 2.020 246 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 246 Q C 2.123 177.804 176.000 -0.531 0.000 0.982 246 Q CA 1.333 56.929 55.803 -0.345 0.000 0.838 246 Q CB -0.393 28.278 28.738 -0.111 0.000 0.899 246 Q HN 0.216 nan 8.270 nan 0.000 0.423 247 F N 2.083 121.958 119.950 -0.125 0.000 2.120 247 F HA -0.268 4.259 4.527 -0.000 0.000 0.300 247 F C 1.926 177.695 175.800 -0.051 0.000 1.095 247 F CA 1.876 59.894 58.000 0.029 0.000 1.249 247 F CB 0.081 39.118 39.000 0.061 0.000 0.995 247 F HN 0.086 nan 8.300 nan 0.000 0.480 248 E N 0.258 120.554 120.200 0.160 0.000 2.106 248 E HA -0.194 4.155 4.350 -0.000 0.000 0.192 248 E C 2.302 178.894 176.600 -0.013 0.000 0.984 248 E CA 1.398 57.861 56.400 0.104 0.000 0.806 248 E CB -0.463 29.300 29.700 0.104 0.000 0.750 248 E HN 0.461 nan 8.360 nan 0.000 0.458 249 L N 0.374 121.509 121.223 -0.146 0.000 2.046 249 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 249 L C 2.418 179.259 176.870 -0.049 0.000 1.077 249 L CA 1.134 55.883 54.840 -0.151 0.000 0.747 249 L CB -0.447 41.409 42.059 -0.339 0.000 0.896 249 L HN 0.147 nan 8.230 nan 0.000 0.432 250 Y N -0.350 119.892 120.300 -0.098 0.000 2.220 250 Y HA -0.154 4.396 4.550 -0.000 0.000 0.291 250 Y C 2.939 178.677 175.900 -0.270 0.000 1.129 250 Y CA 1.309 59.341 58.100 -0.114 0.000 1.161 250 Y CB -1.413 37.040 38.460 -0.012 0.000 0.997 250 Y HN 0.295 nan 8.280 nan 0.000 0.522 251 T N -5.080 109.302 114.554 -0.287 0.000 3.015 251 T HA 0.105 4.455 4.350 -0.000 0.000 0.250 251 T C 0.307 174.899 174.700 -0.181 0.000 1.057 251 T CA 0.605 62.448 62.100 -0.428 0.000 1.066 251 T CB -0.589 67.850 68.868 -0.715 0.000 0.959 251 T HN 0.563 nan 8.240 nan 0.000 0.488 252 H N 1.129 120.183 119.070 -0.026 0.000 2.899 252 H HA -0.098 4.458 4.556 -0.000 0.000 0.282 252 H C -0.616 174.732 175.328 0.035 0.000 1.198 252 H CA 0.333 56.391 56.048 0.017 0.000 1.140 252 H CB -1.243 28.540 29.762 0.036 0.000 1.317 252 H HN 0.418 nan 8.280 nan 0.000 0.375 253 Q N 0.378 120.272 119.800 0.157 0.000 2.394 253 Q HA 0.534 4.873 4.340 -0.000 0.000 0.273 253 Q C -0.241 175.904 176.000 0.242 0.000 1.089 253 Q CA -0.912 55.000 55.803 0.181 0.000 0.812 253 Q CB 2.428 31.281 28.738 0.191 0.000 1.353 253 Q HN 0.229 nan 8.270 nan 0.000 0.438 254 R N 1.786 122.375 120.500 0.148 0.000 2.275 254 R HA 0.431 4.771 4.340 -0.000 0.000 0.326 254 R C -2.201 174.110 176.300 0.020 0.000 0.973 254 R CA -1.360 54.795 56.100 0.092 0.000 0.854 254 R CB 0.703 31.037 30.300 0.055 0.000 1.156 254 R HN 0.321 nan 8.270 nan 0.000 0.487 255 P HA 0.050 nan 4.420 nan 0.000 0.272 255 P C -0.443 176.796 177.300 -0.101 0.000 1.223 255 P CA -0.498 62.507 63.100 -0.158 0.000 0.784 255 P CB 0.870 32.332 31.700 -0.396 0.000 0.923 256 S N 0.461 116.113 115.700 -0.080 0.000 2.576 256 S HA 0.006 4.476 4.470 -0.000 0.000 0.272 256 S C 0.745 175.312 174.600 -0.055 0.000 1.352 256 S CA -0.167 58.001 58.200 -0.053 0.000 1.021 256 S CB 0.209 63.384 63.200 -0.041 0.000 0.887 256 S HN 0.338 nan 8.310 nan 0.000 0.542 257 D N 0.849 121.226 120.400 -0.037 0.000 2.149 257 D HA -0.120 4.519 4.640 -0.000 0.000 0.198 257 D C 1.763 178.048 176.300 -0.024 0.000 0.990 257 D CA 1.732 55.715 54.000 -0.029 0.000 0.839 257 D CB -0.346 40.440 40.800 -0.025 0.000 0.948 257 D HN 0.874 nan 8.370 nan 0.000 0.460 258 E N -0.318 119.867 120.200 -0.025 0.000 2.051 258 E HA -0.163 4.186 4.350 -0.000 0.000 0.192 258 E C 2.034 178.625 176.600 -0.016 0.000 0.991 258 E CA 0.519 56.908 56.400 -0.017 0.000 0.799 258 E CB -0.083 29.607 29.700 -0.016 0.000 0.748 258 E HN 0.084 nan 8.360 nan 0.000 0.449 259 L N 0.698 121.902 121.223 -0.031 0.000 2.093 259 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 259 L C 2.078 178.905 176.870 -0.072 0.000 1.085 259 L CA 1.222 56.044 54.840 -0.030 0.000 0.755 259 L CB -0.188 41.827 42.059 -0.073 0.000 0.904 259 L HN 0.244 nan 8.230 nan 0.000 0.435 260 I N -0.922 119.595 120.570 -0.089 0.000 2.163 260 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 260 I C 2.558 178.711 176.117 0.059 0.000 1.085 260 I CA 1.335 62.613 61.300 -0.036 0.000 1.347 260 I CB -0.604 37.405 38.000 0.016 0.000 1.044 260 I HN 0.296 nan 8.210 nan 0.000 0.408 261 A N 0.133 122.971 122.820 0.030 0.000 1.902 261 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 261 A C 2.234 179.825 177.584 0.012 0.000 1.181 261 A CA 1.608 53.667 52.037 0.038 0.000 0.623 261 A CB -0.568 18.442 19.000 0.017 0.000 0.818 261 A HN 0.436 nan 8.150 nan 0.000 0.443 262 E N -0.304 119.881 120.200 -0.025 0.000 2.038 262 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 262 E C 2.392 178.830 176.600 -0.269 0.000 1.000 262 E CA 1.038 57.384 56.400 -0.091 0.000 0.803 262 E CB -0.303 29.385 29.700 -0.020 0.000 0.750 262 E HN 0.608 nan 8.360 nan 0.000 0.448 263 A N 1.523 124.150 122.820 -0.321 0.000 1.908 263 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 263 A C 2.399 179.938 177.584 -0.074 0.000 1.181 263 A CA 1.908 53.645 52.037 -0.500 0.000 0.627 263 A CB -0.719 17.912 19.000 -0.616 0.000 0.818 263 A HN 0.313 nan 8.150 nan 0.000 0.445 264 A N -0.117 122.831 122.820 0.214 0.000 1.883 264 A HA 0.106 4.425 4.320 -0.000 0.000 0.217 264 A C 2.544 180.229 177.584 0.168 0.000 1.186 264 A CA 2.383 54.598 52.037 0.297 0.000 0.624 264 A CB -1.152 18.010 19.000 0.270 0.000 0.822 264 A HN 1.151 nan 8.150 nan 0.000 0.444 265 A N -1.351 121.517 122.820 0.079 0.000 1.933 265 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 265 A C 2.043 179.677 177.584 0.084 0.000 1.175 265 A CA 1.757 53.834 52.037 0.065 0.000 0.628 265 A CB -0.684 18.335 19.000 0.032 0.000 0.814 265 A HN 0.697 nan 8.150 nan 0.000 0.444 266 F N 1.083 120.932 119.950 -0.169 0.000 2.113 266 F HA 0.016 4.543 4.527 -0.000 0.000 0.297 266 F C 2.476 178.207 175.800 -0.114 0.000 1.103 266 F CA 0.849 58.733 58.000 -0.194 0.000 1.248 266 F CB -0.820 37.931 39.000 -0.415 0.000 0.999 266 F HN 0.236 nan 8.300 nan 0.000 0.475 267 A N 1.029 123.685 122.820 -0.274 0.000 1.972 267 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 267 A C 2.329 179.891 177.584 -0.037 0.000 1.169 267 A CA 1.292 53.107 52.037 -0.370 0.000 0.635 267 A CB -0.650 17.961 19.000 -0.647 0.000 0.810 267 A HN 0.410 nan 8.150 nan 0.000 0.446 268 R N -0.219 120.354 120.500 0.121 0.000 2.152 268 R HA -0.105 4.234 4.340 -0.000 0.000 0.232 268 R C 2.261 178.586 176.300 0.041 0.000 1.117 268 R CA 1.746 57.928 56.100 0.136 0.000 0.981 268 R CB -1.009 29.356 30.300 0.109 0.000 0.870 268 R HN 0.787 nan 8.270 nan 0.000 0.451 269 T N -0.972 113.576 114.554 -0.009 0.000 2.915 269 T HA -0.087 4.262 4.350 -0.000 0.000 0.269 269 T C 0.787 175.469 174.700 -0.031 0.000 1.071 269 T CA 1.074 63.172 62.100 -0.004 0.000 1.132 269 T CB 0.043 68.934 68.868 0.037 0.000 0.878 269 T HN 0.220 nan 8.240 nan 0.000 0.479 270 K N 0.000 120.346 120.400 -0.090 0.000 2.780 270 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 270 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 270 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 270 K HN 0.000 nan 8.250 nan 0.000 0.543