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 2z5f_1_A DATA FIRST_RESID 4 DATA SEQUENCE PKDILRKDLK LVHGYPMTCA FASNWEKIEQ FHSRPDDIVI ATYPKSGTTW DATA SEQUENCE VSEIIDMILN DGDIEKCKRG FITEKVPMLE MTLPGLRTSG IEQLEKNPSP DATA SEQUENCE RIVKTHLPTD LLPKSFWENN CKMIYLARNA KDVSVSYYHF DLMNNLQPFP DATA SEQUENCE GTWEEYLEKF LTGKVAYGSW FTHVKNWWKR KEEHPILFLY YEDMKENPKE DATA SEQUENCE EIKKIIRFLE KNLNDEILDR IIHHTSFEVM KDNPLVNYTH LPTTVMDHSK DATA SEQUENCE SPFMRKGTAG DWKNYFTVAQ NEKFDAIYET EMSKTALQFR TEI 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.308 177.300 0.013 0.000 1.155 4 P CA 0.000 63.111 63.100 0.019 0.000 0.800 4 P CB 0.000 31.708 31.700 0.014 0.000 0.726 5 K N 0.436 120.841 120.400 0.009 0.000 2.362 5 K HA -0.122 4.199 4.320 0.001 0.000 0.202 5 K C 0.519 177.123 176.600 0.007 0.000 1.045 5 K CA 1.487 57.777 56.287 0.005 0.000 0.936 5 K CB -0.083 32.419 32.500 0.004 0.000 0.747 5 K HN 0.354 nan 8.250 nan 0.000 0.467 6 D N -0.112 120.295 120.400 0.013 0.000 2.346 6 D HA -0.017 4.623 4.640 0.001 0.000 0.206 6 D C 1.556 177.865 176.300 0.016 0.000 1.001 6 D CA 0.644 54.653 54.000 0.015 0.000 0.871 6 D CB 0.217 41.029 40.800 0.020 0.000 0.943 6 D HN 0.401 nan 8.370 nan 0.000 0.518 7 I N -2.622 117.958 120.570 0.016 0.000 4.070 7 I HA 0.174 4.345 4.170 0.001 0.000 0.328 7 I C 0.309 176.422 176.117 -0.006 0.000 1.298 7 I CA -0.173 61.134 61.300 0.012 0.000 1.173 7 I CB 0.123 38.140 38.000 0.029 0.000 1.051 7 I HN -0.286 nan 8.210 nan 0.000 0.409 8 L N 3.381 124.601 121.223 -0.005 0.000 2.360 8 L HA 0.392 4.732 4.340 0.001 0.000 0.276 8 L C 0.445 177.307 176.870 -0.014 0.000 1.121 8 L CA -0.531 54.300 54.840 -0.014 0.000 0.845 8 L CB 0.405 42.457 42.059 -0.011 0.000 1.143 8 L HN 0.303 nan 8.230 nan 0.000 0.452 9 R N 0.712 121.200 120.500 -0.019 0.000 3.641 9 R HA -0.134 4.207 4.340 0.001 0.000 0.286 9 R C -0.364 175.939 176.300 0.004 0.000 1.153 9 R CA 0.550 56.650 56.100 -0.001 0.000 0.775 9 R CB -1.581 28.726 30.300 0.011 0.000 1.215 9 R HN 0.551 nan 8.270 nan 0.000 0.474 10 K N 1.145 121.540 120.400 -0.009 0.000 2.090 10 K HA 0.235 4.555 4.320 0.001 0.000 0.250 10 K C 0.387 176.984 176.600 -0.005 0.000 1.004 10 K CA -0.720 55.564 56.287 -0.005 0.000 0.919 10 K CB 0.607 33.103 32.500 -0.007 0.000 1.045 10 K HN -0.079 nan 8.250 nan 0.000 0.471 11 D N 1.149 121.549 120.400 -0.000 0.000 2.449 11 D HA 0.019 4.659 4.640 0.001 0.000 0.236 11 D C 0.428 176.721 176.300 -0.011 0.000 1.149 11 D CA 0.097 54.096 54.000 -0.001 0.000 0.878 11 D CB 0.405 41.205 40.800 -0.000 0.000 1.198 11 D HN 0.203 nan 8.370 nan 0.000 0.446 12 L N 1.678 122.893 121.223 -0.013 0.000 2.483 12 L HA 0.054 4.395 4.340 0.001 0.000 0.276 12 L C 1.088 177.946 176.870 -0.021 0.000 1.213 12 L CA 0.421 55.249 54.840 -0.021 0.000 0.843 12 L CB 0.136 42.187 42.059 -0.013 0.000 1.107 12 L HN 0.075 nan 8.230 nan 0.000 0.487 13 K N 3.041 123.425 120.400 -0.028 0.000 2.203 13 K HA 0.566 4.887 4.320 0.001 0.000 0.251 13 K C -1.011 175.557 176.600 -0.053 0.000 0.944 13 K CA -0.841 55.426 56.287 -0.034 0.000 0.829 13 K CB 1.940 34.424 32.500 -0.026 0.000 1.125 13 K HN 0.349 nan 8.250 nan 0.000 0.430 14 L N 2.251 123.439 121.223 -0.059 0.000 2.331 14 L HA 0.297 4.638 4.340 0.001 0.000 0.278 14 L C -0.479 176.313 176.870 -0.129 0.000 1.106 14 L CA -0.695 54.101 54.840 -0.074 0.000 0.824 14 L CB 0.898 42.916 42.059 -0.069 0.000 1.142 14 L HN 0.235 nan 8.230 nan 0.000 0.443 15 V N 2.536 122.350 119.914 -0.165 0.000 2.525 15 V HA 0.274 4.395 4.120 0.001 0.000 0.299 15 V C 0.101 176.118 176.094 -0.128 0.000 1.034 15 V CA -0.703 61.411 62.300 -0.310 0.000 0.863 15 V CB 1.241 32.653 31.823 -0.684 0.000 0.999 15 V HN 0.817 nan 8.190 nan 0.000 0.423 16 H N 3.464 122.447 119.070 -0.145 0.000 2.636 16 H HA -0.248 4.309 4.556 0.001 0.000 0.312 16 H C 1.547 176.828 175.328 -0.079 0.000 1.106 16 H CA 1.304 57.326 56.048 -0.043 0.000 1.139 16 H CB -0.834 28.959 29.762 0.052 0.000 1.423 16 H HN 1.486 nan 8.280 nan 0.000 0.407 17 G N -1.167 107.594 108.800 -0.066 0.000 2.179 17 G HA2 -0.331 3.629 3.960 0.001 0.000 0.260 17 G HA3 -0.331 3.629 3.960 0.001 0.000 0.260 17 G C -0.242 174.486 174.900 -0.287 0.000 0.977 17 G CA 0.476 45.464 45.100 -0.187 0.000 0.641 17 G HN 0.503 nan 8.290 nan 0.000 0.533 18 Y N 0.681 120.971 120.300 -0.017 0.000 2.331 18 Y HA 0.530 5.080 4.550 0.001 0.000 0.338 18 Y C -2.041 173.826 175.900 -0.055 0.000 0.992 18 Y CA -2.605 55.493 58.100 -0.003 0.000 1.121 18 Y CB 1.814 40.289 38.460 0.025 0.000 1.184 18 Y HN -0.065 nan 8.280 nan 0.000 0.469 19 P HA 0.099 nan 4.420 nan 0.000 0.268 19 P C -0.644 176.655 177.300 -0.001 0.000 1.204 19 P CA 0.258 63.383 63.100 0.042 0.000 0.768 19 P CB 0.478 32.210 31.700 0.053 0.000 0.842 20 M N 1.362 120.925 119.600 -0.060 0.000 2.386 20 M HA 0.214 4.695 4.480 0.001 0.000 0.293 20 M C -0.242 176.005 176.300 -0.087 0.000 1.120 20 M CA -0.529 54.694 55.300 -0.130 0.000 0.909 20 M CB 1.402 33.914 32.600 -0.145 0.000 1.661 20 M HN 0.115 nan 8.290 nan 0.000 0.452 21 T N 1.547 116.027 114.554 -0.123 0.000 2.819 21 T HA -0.070 4.280 4.350 0.001 0.000 0.282 21 T C 1.512 176.128 174.700 -0.140 0.000 1.013 21 T CA 0.233 62.217 62.100 -0.194 0.000 1.159 21 T CB 0.144 68.714 68.868 -0.498 0.000 1.007 21 T HN 0.934 nan 8.240 nan 0.000 0.514 22 C N 3.816 123.057 119.300 -0.099 0.000 2.398 22 C HA -0.177 4.283 4.460 0.001 0.000 0.276 22 C C 2.907 177.905 174.990 0.013 0.000 1.222 22 C CA 1.345 60.345 59.018 -0.030 0.000 1.746 22 C CB -1.478 26.247 27.740 -0.024 0.000 2.039 22 C HN 1.017 nan 8.230 nan 0.000 0.470 23 A N -0.489 122.307 122.820 -0.040 0.000 1.986 23 A HA -0.073 4.247 4.320 0.001 0.000 0.220 23 A C 1.755 179.554 177.584 0.359 0.000 1.171 23 A CA 1.850 53.944 52.037 0.096 0.000 0.640 23 A CB -0.775 18.262 19.000 0.062 0.000 0.811 23 A HN 0.660 nan 8.150 nan 0.000 0.451 24 F N -1.072 118.962 119.950 0.140 0.000 2.765 24 F HA 0.359 4.886 4.527 0.001 0.000 0.302 24 F C 2.244 178.216 175.800 0.287 0.000 1.111 24 F CA -0.417 57.705 58.000 0.203 0.000 1.359 24 F CB -0.853 38.287 39.000 0.233 0.000 1.097 24 F HN 0.257 nan 8.300 nan 0.000 0.577 25 A N -0.823 122.214 122.820 0.361 0.000 2.218 25 A HA 0.177 4.497 4.320 0.001 0.000 0.209 25 A C 1.267 179.022 177.584 0.286 0.000 1.168 25 A CA 0.209 52.410 52.037 0.273 0.000 0.804 25 A CB -0.423 18.632 19.000 0.090 0.000 0.834 25 A HN 0.132 nan 8.150 nan 0.000 0.482 26 S N 0.639 116.504 115.700 0.274 0.000 2.672 26 S HA 0.371 4.841 4.470 0.001 0.000 0.276 26 S C 0.172 174.916 174.600 0.241 0.000 1.207 26 S CA -0.675 57.657 58.200 0.219 0.000 1.002 26 S CB 0.461 63.753 63.200 0.154 0.000 0.998 26 S HN 0.471 nan 8.310 nan 0.000 0.542 27 N N 0.804 119.617 118.700 0.189 0.000 2.699 27 N HA -0.167 4.574 4.740 0.001 0.000 0.256 27 N C -0.166 175.456 175.510 0.187 0.000 0.993 27 N CA 0.411 53.556 53.050 0.158 0.000 0.759 27 N CB -0.949 37.599 38.487 0.102 0.000 0.906 27 N HN 0.797 nan 8.380 nan 0.000 0.541 28 W N 0.864 122.214 121.300 0.084 0.000 2.595 28 W HA -0.100 4.560 4.660 0.001 0.000 0.257 28 W C 1.424 178.008 176.519 0.107 0.000 1.267 28 W CA 1.216 58.623 57.345 0.104 0.000 1.300 28 W CB 0.294 29.828 29.460 0.124 0.000 1.120 28 W HN 0.425 nan 8.180 nan 0.000 0.618 29 E N 0.786 121.094 120.200 0.179 0.000 2.085 29 E HA -0.260 4.090 4.350 0.001 0.000 0.194 29 E C 1.711 178.316 176.600 0.008 0.000 0.994 29 E CA 1.242 57.706 56.400 0.106 0.000 0.801 29 E CB -0.865 28.901 29.700 0.111 0.000 0.743 29 E HN 0.304 nan 8.360 nan 0.000 0.453 30 K N 0.622 121.013 120.400 -0.014 0.000 2.063 30 K HA -0.113 4.207 4.320 0.001 0.000 0.208 30 K C 2.373 178.919 176.600 -0.089 0.000 1.048 30 K CA 1.546 57.816 56.287 -0.029 0.000 0.928 30 K CB -0.271 32.222 32.500 -0.012 0.000 0.713 30 K HN 0.116 nan 8.250 nan 0.000 0.442 31 I N 1.054 121.453 120.570 -0.285 0.000 2.142 31 I HA -0.261 3.909 4.170 0.001 0.000 0.240 31 I C 2.499 178.466 176.117 -0.250 0.000 1.078 31 I CA 1.288 62.342 61.300 -0.410 0.000 1.343 31 I CB -0.210 37.204 38.000 -0.977 0.000 1.046 31 I HN 0.200 nan 8.210 nan 0.000 0.405 32 E N 0.500 120.550 120.200 -0.251 0.000 2.114 32 E HA -0.293 4.057 4.350 0.001 0.000 0.199 32 E C 1.757 178.332 176.600 -0.043 0.000 1.008 32 E CA 1.452 57.824 56.400 -0.047 0.000 0.810 32 E CB 0.062 29.808 29.700 0.076 0.000 0.739 32 E HN 0.529 nan 8.360 nan 0.000 0.456 33 Q N -0.592 119.165 119.800 -0.071 0.000 2.220 33 Q HA 0.089 4.430 4.340 0.001 0.000 0.205 33 Q C -0.487 175.330 176.000 -0.305 0.000 0.865 33 Q CA -0.567 55.141 55.803 -0.158 0.000 0.960 33 Q CB 0.277 28.966 28.738 -0.082 0.000 1.097 33 Q HN 0.184 nan 8.270 nan 0.000 0.493 34 F N 1.647 121.407 119.950 -0.316 0.000 2.607 34 F HA -0.036 4.492 4.527 0.001 0.000 0.374 34 F C -0.108 175.401 175.800 -0.485 0.000 1.104 34 F CA 0.045 57.860 58.000 -0.309 0.000 1.296 34 F CB 0.479 39.347 39.000 -0.221 0.000 1.085 34 F HN 0.110 nan 8.300 nan 0.000 0.584 35 H N 3.664 122.067 119.070 -1.112 0.000 2.640 35 H HA 0.299 4.855 4.556 0.001 0.000 0.297 35 H C 0.151 174.797 175.328 -1.136 0.000 1.073 35 H CA -0.310 55.215 56.048 -0.872 0.000 1.305 35 H CB 0.559 30.003 29.762 -0.530 0.000 1.404 35 H HN 0.597 nan 8.280 nan 0.000 0.459 36 S N 3.986 119.254 115.700 -0.720 0.000 2.632 36 S HA 0.433 4.904 4.470 0.001 0.000 0.267 36 S C 0.181 174.656 174.600 -0.208 0.000 1.276 36 S CA -1.059 56.851 58.200 -0.483 0.000 0.998 36 S CB 1.319 64.145 63.200 -0.624 0.000 0.953 36 S HN 0.599 nan 8.310 nan 0.000 0.547 37 R N 1.033 121.498 120.500 -0.058 0.000 2.532 37 R HA 0.369 4.709 4.340 0.001 0.000 0.295 37 R C -2.041 174.281 176.300 0.037 0.000 0.968 37 R CA -2.417 53.673 56.100 -0.016 0.000 0.916 37 R CB 0.911 31.211 30.300 0.000 0.000 1.124 37 R HN 0.467 nan 8.270 nan 0.000 0.463 38 P HA -0.164 nan 4.420 nan 0.000 0.221 38 P C 0.175 177.506 177.300 0.053 0.000 1.145 38 P CA 1.303 64.431 63.100 0.047 0.000 0.795 38 P CB 0.146 31.860 31.700 0.025 0.000 0.775 39 D N -1.964 118.461 120.400 0.043 0.000 2.342 39 D HA 0.023 4.664 4.640 0.001 0.000 0.221 39 D C -0.041 176.296 176.300 0.061 0.000 1.101 39 D CA -0.279 53.742 54.000 0.034 0.000 0.837 39 D CB -0.773 40.035 40.800 0.013 0.000 0.938 39 D HN -0.008 nan 8.370 nan 0.000 0.508 40 D N 0.837 121.306 120.400 0.114 0.000 2.443 40 D HA 0.179 4.820 4.640 0.001 0.000 0.239 40 D C 0.220 176.599 176.300 0.132 0.000 1.136 40 D CA 0.177 54.278 54.000 0.167 0.000 0.879 40 D CB 1.201 42.201 40.800 0.333 0.000 1.195 40 D HN 0.205 nan 8.370 nan 0.000 0.443 41 I N 2.162 122.785 120.570 0.088 0.000 2.382 41 I HA 0.154 4.324 4.170 0.001 0.000 0.286 41 I C -0.361 175.755 176.117 -0.002 0.000 1.002 41 I CA -0.861 60.472 61.300 0.056 0.000 1.135 41 I CB 1.699 39.725 38.000 0.044 0.000 1.288 41 I HN -0.067 nan 8.210 nan 0.000 0.448 42 V N 7.073 126.954 119.914 -0.055 0.000 2.439 42 V HA 0.349 4.470 4.120 0.001 0.000 0.282 42 V C 0.120 176.127 176.094 -0.145 0.000 1.039 42 V CA -0.584 61.595 62.300 -0.202 0.000 0.913 42 V CB 2.072 33.660 31.823 -0.391 0.000 0.983 42 V HN 0.512 nan 8.190 nan 0.000 0.460 43 I N 4.816 125.276 120.570 -0.184 0.000 2.354 43 I HA 0.722 4.893 4.170 0.001 0.000 0.286 43 I C -0.121 175.822 176.117 -0.289 0.000 1.007 43 I CA -0.315 60.864 61.300 -0.202 0.000 1.167 43 I CB 1.083 39.000 38.000 -0.139 0.000 1.320 43 I HN 0.734 nan 8.210 nan 0.000 0.458 44 A N 5.645 128.231 122.820 -0.390 0.000 2.318 44 A HA 0.828 5.148 4.320 0.001 0.000 0.317 44 A C -0.338 176.861 177.584 -0.642 0.000 1.159 44 A CA -0.372 51.367 52.037 -0.497 0.000 0.799 44 A CB 1.196 19.708 19.000 -0.813 0.000 1.194 44 A HN 0.754 nan 8.150 nan 0.000 0.479 45 T N -0.721 113.584 114.554 -0.415 0.000 2.894 45 T HA 0.531 4.882 4.350 0.001 0.000 0.309 45 T C -0.707 173.884 174.700 -0.183 0.000 1.208 45 T CA -0.541 61.284 62.100 -0.458 0.000 1.016 45 T CB 0.734 69.436 68.868 -0.277 0.000 1.192 45 T HN 0.637 nan 8.240 nan 0.000 0.491 46 Y N 3.176 123.213 120.300 -0.439 0.000 2.578 46 Y HA 0.355 4.905 4.550 0.001 0.000 0.339 46 Y C -2.249 173.271 175.900 -0.633 0.000 1.231 46 Y CA -1.148 56.538 58.100 -0.690 0.000 1.461 46 Y CB 0.464 38.656 38.460 -0.447 0.000 1.323 46 Y HN 0.475 nan 8.280 nan 0.000 0.590 47 P HA -0.069 nan 4.420 nan 0.000 0.265 47 P C -0.839 175.953 177.300 -0.848 0.000 1.187 47 P CA 0.623 62.800 63.100 -1.538 0.000 0.766 47 P CB 0.360 30.966 31.700 -1.824 0.000 0.820 48 K N -0.361 119.635 120.400 -0.673 0.000 3.338 48 K HA -0.098 4.222 4.320 0.001 0.000 0.292 48 K C 0.332 176.789 176.600 -0.239 0.000 1.268 48 K CA 0.682 56.705 56.287 -0.441 0.000 0.853 48 K CB -2.910 29.327 32.500 -0.438 0.000 1.342 48 K HN 0.428 nan 8.250 nan 0.000 0.501 49 S N -0.722 114.889 115.700 -0.148 0.000 2.539 49 S HA 0.363 4.833 4.470 0.001 0.000 0.221 49 S C 1.148 175.834 174.600 0.143 0.000 0.987 49 S CA 0.383 58.560 58.200 -0.039 0.000 0.929 49 S CB 1.140 64.330 63.200 -0.017 0.000 0.832 49 S HN 0.753 nan 8.310 nan 0.000 0.492 50 G N 1.360 110.285 108.800 0.208 0.000 2.145 50 G HA2 -0.223 3.737 3.960 0.001 0.000 0.145 50 G HA3 -0.223 3.737 3.960 0.001 0.000 0.145 50 G C 0.640 175.743 174.900 0.339 0.000 1.017 50 G CA 0.234 45.631 45.100 0.495 0.000 0.682 50 G HN 0.384 nan 8.290 nan 0.000 0.504 51 T N 0.592 115.265 114.554 0.199 0.000 2.665 51 T HA -0.174 4.177 4.350 0.001 0.000 0.268 51 T C 2.491 177.313 174.700 0.203 0.000 1.035 51 T CA 2.427 64.607 62.100 0.134 0.000 1.151 51 T CB -0.453 68.497 68.868 0.137 0.000 0.862 51 T HN 0.440 nan 8.240 nan 0.000 0.438 52 T N 0.491 115.239 114.554 0.323 0.000 2.770 52 T HA -0.091 4.260 4.350 0.001 0.000 0.263 52 T C 1.470 176.385 174.700 0.358 0.000 1.039 52 T CA 0.904 63.214 62.100 0.349 0.000 1.142 52 T CB -0.431 68.739 68.868 0.502 0.000 0.868 52 T HN 0.420 nan 8.240 nan 0.000 0.435 53 W N 1.843 123.249 121.300 0.177 0.000 2.290 53 W HA -0.194 4.466 4.660 0.000 0.000 0.328 53 W C 2.391 178.951 176.519 0.068 0.000 1.272 53 W CA 0.779 58.196 57.345 0.119 0.000 1.262 53 W CB -1.185 28.353 29.460 0.130 0.000 1.151 53 W HN 0.099 nan 8.180 nan 0.000 0.473 54 V N 0.433 120.449 119.914 0.170 0.000 2.871 54 V HA -0.170 3.951 4.120 0.001 0.000 0.256 54 V C 2.338 178.437 176.094 0.008 0.000 1.082 54 V CA 2.267 64.529 62.300 -0.062 0.000 1.105 54 V CB -0.574 31.153 31.823 -0.160 0.000 0.713 54 V HN 0.143 nan 8.190 nan 0.000 0.473 55 S N 0.174 115.914 115.700 0.066 0.000 2.368 55 S HA -0.224 4.247 4.470 0.001 0.000 0.225 55 S C 1.871 176.512 174.600 0.068 0.000 1.030 55 S CA 1.839 60.070 58.200 0.053 0.000 0.999 55 S CB -0.283 62.957 63.200 0.067 0.000 0.844 55 S HN 0.718 nan 8.310 nan 0.000 0.459 56 E N 1.404 121.673 120.200 0.114 0.000 2.072 56 E HA -0.013 4.337 4.350 0.001 0.000 0.191 56 E C 1.806 178.487 176.600 0.135 0.000 0.985 56 E CA 0.881 57.361 56.400 0.134 0.000 0.801 56 E CB -0.391 29.405 29.700 0.160 0.000 0.750 56 E HN 0.520 nan 8.360 nan 0.000 0.452 57 I N 0.271 120.906 120.570 0.108 0.000 2.127 57 I HA -0.301 3.870 4.170 0.001 0.000 0.241 57 I C 2.259 178.394 176.117 0.030 0.000 1.075 57 I CA 1.212 62.546 61.300 0.056 0.000 1.334 57 I CB -0.338 37.632 38.000 -0.050 0.000 1.040 57 I HN 0.159 nan 8.210 nan 0.000 0.405 58 I N 0.479 121.059 120.570 0.016 0.000 2.226 58 I HA -0.315 3.855 4.170 0.001 0.000 0.245 58 I C 2.247 178.375 176.117 0.019 0.000 1.100 58 I CA 1.636 62.945 61.300 0.015 0.000 1.374 58 I CB -0.518 37.488 38.000 0.011 0.000 1.057 58 I HN 0.268 nan 8.210 nan 0.000 0.413 59 D N 0.685 121.100 120.400 0.026 0.000 2.104 59 D HA -0.201 4.440 4.640 0.001 0.000 0.194 59 D C 2.314 178.617 176.300 0.004 0.000 0.994 59 D CA 1.397 55.407 54.000 0.017 0.000 0.830 59 D CB 0.082 40.895 40.800 0.023 0.000 0.959 59 D HN 0.040 nan 8.370 nan 0.000 0.452 60 M N -0.031 119.577 119.600 0.013 0.000 2.073 60 M HA -0.164 4.316 4.480 0.001 0.000 0.258 60 M C 2.481 178.772 176.300 -0.015 0.000 1.070 60 M CA 1.163 56.452 55.300 -0.019 0.000 1.103 60 M CB -0.958 31.642 32.600 0.001 0.000 1.321 60 M HN 0.196 nan 8.290 nan 0.000 0.405 61 I N 0.240 120.812 120.570 0.002 0.000 2.151 61 I HA -0.346 3.825 4.170 0.001 0.000 0.243 61 I C 2.304 178.418 176.117 -0.005 0.000 1.080 61 I CA 1.326 62.627 61.300 0.002 0.000 1.339 61 I CB -0.423 37.583 38.000 0.011 0.000 1.039 61 I HN 0.261 nan 8.210 nan 0.000 0.409 62 L N 0.060 121.280 121.223 -0.004 0.000 2.376 62 L HA -0.095 4.246 4.340 0.001 0.000 0.219 62 L C 1.359 178.221 176.870 -0.014 0.000 1.133 62 L CA 0.759 55.595 54.840 -0.007 0.000 0.816 62 L CB -0.463 41.595 42.059 -0.003 0.000 0.933 62 L HN 0.335 nan 8.230 nan 0.000 0.449 63 N N -0.192 118.496 118.700 -0.020 0.000 2.251 63 N HA -0.016 4.724 4.740 0.001 0.000 0.217 63 N C -0.440 175.050 175.510 -0.033 0.000 1.124 63 N CA 0.175 53.207 53.050 -0.029 0.000 0.843 63 N CB 0.335 38.798 38.487 -0.039 0.000 1.024 63 N HN 0.155 nan 8.380 nan 0.000 0.501 64 D N 0.270 120.655 120.400 -0.026 0.000 2.751 64 D HA -0.190 4.451 4.640 0.001 0.000 0.233 64 D C 0.975 177.256 176.300 -0.032 0.000 1.149 64 D CA 1.128 55.114 54.000 -0.023 0.000 0.682 64 D CB -1.466 39.322 40.800 -0.020 0.000 1.068 64 D HN 0.515 nan 8.370 nan 0.000 0.429 65 G N 0.479 109.253 108.800 -0.043 0.000 2.155 65 G HA2 -0.338 3.622 3.960 0.001 0.000 0.257 65 G HA3 -0.338 3.622 3.960 0.001 0.000 0.257 65 G C -0.052 174.796 174.900 -0.087 0.000 0.983 65 G CA 0.372 45.434 45.100 -0.062 0.000 0.676 65 G HN 0.577 nan 8.290 nan 0.000 0.528 66 D N 0.237 120.589 120.400 -0.080 0.000 2.344 66 D HA 0.337 4.978 4.640 0.001 0.000 0.253 66 D C 1.705 177.931 176.300 -0.122 0.000 1.255 66 D CA -0.423 53.527 54.000 -0.082 0.000 0.894 66 D CB 0.115 40.881 40.800 -0.057 0.000 1.067 66 D HN 0.258 nan 8.370 nan 0.000 0.492 67 I N 2.985 123.467 120.570 -0.145 0.000 2.286 67 I HA -0.195 3.976 4.170 0.001 0.000 0.245 67 I C 2.092 178.138 176.117 -0.118 0.000 1.104 67 I CA 0.535 61.712 61.300 -0.205 0.000 1.397 67 I CB 0.129 38.019 38.000 -0.183 0.000 1.072 67 I HN 0.358 nan 8.210 nan 0.000 0.417 68 E N 0.903 121.057 120.200 -0.078 0.000 2.160 68 E HA -0.256 4.094 4.350 0.001 0.000 0.195 68 E C 2.060 178.620 176.600 -0.066 0.000 0.991 68 E CA 1.216 57.579 56.400 -0.062 0.000 0.810 68 E CB -0.180 29.492 29.700 -0.048 0.000 0.742 68 E HN 0.340 nan 8.360 nan 0.000 0.466 69 K N 0.077 120.437 120.400 -0.067 0.000 2.057 69 K HA -0.056 4.264 4.320 0.001 0.000 0.206 69 K C 1.979 178.540 176.600 -0.065 0.000 1.050 69 K CA 1.013 57.264 56.287 -0.060 0.000 0.935 69 K CB -0.152 32.316 32.500 -0.053 0.000 0.715 69 K HN 0.091 nan 8.250 nan 0.000 0.439 70 C N 1.007 120.261 119.300 -0.077 0.000 2.485 70 C HA 0.010 4.471 4.460 0.001 0.000 0.283 70 C C 1.233 176.188 174.990 -0.058 0.000 1.478 70 C CA 0.501 59.483 59.018 -0.060 0.000 1.741 70 C CB -0.929 26.764 27.740 -0.079 0.000 1.675 70 C HN 0.330 nan 8.230 nan 0.000 0.573 71 K N 0.521 120.873 120.400 -0.080 0.000 2.399 71 K HA 0.061 4.381 4.320 0.001 0.000 0.204 71 K C 1.876 178.389 176.600 -0.146 0.000 1.023 71 K CA -0.224 55.993 56.287 -0.117 0.000 1.127 71 K CB 0.077 32.520 32.500 -0.093 0.000 0.856 71 K HN 0.579 nan 8.250 nan 0.000 0.514 72 R N 0.150 120.581 120.500 -0.115 0.000 2.189 72 R HA 0.020 4.360 4.340 0.001 0.000 0.223 72 R C 0.638 176.862 176.300 -0.125 0.000 1.092 72 R CA 0.973 57.013 56.100 -0.100 0.000 0.989 72 R CB 0.098 30.360 30.300 -0.065 0.000 0.876 72 R HN 0.075 nan 8.270 nan 0.000 0.457 73 G N -0.405 108.288 108.800 -0.178 0.000 2.548 73 G HA2 0.414 4.375 3.960 0.001 0.000 0.301 73 G HA3 0.414 4.375 3.960 0.001 0.000 0.301 73 G C -1.392 173.298 174.900 -0.351 0.000 1.349 73 G CA -1.098 43.870 45.100 -0.221 0.000 0.792 73 G HN 0.032 nan 8.290 nan 0.000 0.481 74 F N -0.092 119.730 119.950 -0.212 0.000 2.450 74 F HA 0.293 4.821 4.527 0.001 0.000 0.339 74 F C 1.892 177.511 175.800 -0.301 0.000 1.146 74 F CA -0.235 57.534 58.000 -0.385 0.000 1.267 74 F CB 0.905 39.458 39.000 -0.745 0.000 1.178 74 F HN 0.317 nan 8.300 nan 0.000 0.585 75 I N 1.549 122.016 120.570 -0.172 0.000 2.248 75 I HA -0.296 3.874 4.170 0.001 0.000 0.248 75 I C 2.476 178.560 176.117 -0.054 0.000 1.107 75 I CA 2.276 63.495 61.300 -0.134 0.000 1.373 75 I CB -0.729 37.146 38.000 -0.208 0.000 1.055 75 I HN 0.801 nan 8.210 nan 0.000 0.418 76 T N -2.998 111.540 114.554 -0.026 0.000 2.962 76 T HA -0.094 4.256 4.350 0.001 0.000 0.270 76 T C 1.628 176.369 174.700 0.069 0.000 1.088 76 T CA 1.454 63.608 62.100 0.090 0.000 1.127 76 T CB -0.308 68.694 68.868 0.224 0.000 0.883 76 T HN 0.371 nan 8.240 nan 0.000 0.493 77 E N 1.004 121.237 120.200 0.055 0.000 2.127 77 E HA 0.188 4.538 4.350 0.001 0.000 0.191 77 E C 2.330 178.943 176.600 0.022 0.000 0.964 77 E CA 0.522 56.950 56.400 0.046 0.000 0.832 77 E CB 0.037 29.775 29.700 0.063 0.000 0.790 77 E HN 0.481 nan 8.360 nan 0.000 0.465 78 K N 0.045 120.446 120.400 0.002 0.000 2.057 78 K HA 0.022 4.342 4.320 0.001 0.000 0.206 78 K C 0.065 176.668 176.600 0.006 0.000 1.050 78 K CA 0.988 57.272 56.287 -0.004 0.000 0.935 78 K CB 0.366 32.853 32.500 -0.021 0.000 0.715 78 K HN -0.059 nan 8.250 nan 0.000 0.439 79 V N 2.992 122.910 119.914 0.006 0.000 2.383 79 V HA 0.190 4.311 4.120 0.001 0.000 0.261 79 V C -2.647 173.448 176.094 0.002 0.000 0.987 79 V CA -1.785 60.518 62.300 0.005 0.000 0.853 79 V CB 0.623 32.450 31.823 0.007 0.000 1.095 79 V HN 0.016 nan 8.190 nan 0.000 0.461 80 P HA 0.116 nan 4.420 nan 0.000 0.268 80 P C -0.093 177.163 177.300 -0.073 0.000 1.205 80 P CA -0.048 63.039 63.100 -0.021 0.000 0.771 80 P CB 0.548 32.234 31.700 -0.024 0.000 0.858 81 M N 5.110 124.659 119.600 -0.084 0.000 2.156 81 M HA 0.063 4.543 4.480 0.001 0.000 0.345 81 M C 0.955 177.127 176.300 -0.213 0.000 1.398 81 M CA -0.552 54.652 55.300 -0.160 0.000 1.148 81 M CB 0.178 32.692 32.600 -0.143 0.000 1.663 81 M HN 0.232 nan 8.290 nan 0.000 0.464 82 L N 5.052 126.128 121.223 -0.246 0.000 2.010 82 L HA -0.233 4.107 4.340 0.001 0.000 0.219 82 L C 2.138 178.814 176.870 -0.323 0.000 1.077 82 L CA 2.469 57.116 54.840 -0.321 0.000 0.773 82 L CB -0.505 41.365 42.059 -0.315 0.000 0.892 82 L HN 0.844 nan 8.230 nan 0.000 0.436 83 E N -0.727 119.303 120.200 -0.284 0.000 2.476 83 E HA -0.068 4.283 4.350 0.001 0.000 0.191 83 E C 0.806 177.117 176.600 -0.483 0.000 1.064 83 E CA -0.199 56.023 56.400 -0.297 0.000 0.866 83 E CB -0.397 29.259 29.700 -0.072 0.000 0.952 83 E HN 0.437 nan 8.360 nan 0.000 0.492 84 M N 2.705 121.957 119.600 -0.580 0.000 2.200 84 M HA 0.159 4.639 4.480 0.001 0.000 0.355 84 M C -1.021 175.059 176.300 -0.368 0.000 1.283 84 M CA 0.453 55.250 55.300 -0.838 0.000 1.124 84 M CB 0.539 32.854 32.600 -0.475 0.000 1.625 84 M HN -0.019 nan 8.290 nan 0.000 0.463 85 T N 5.011 119.447 114.554 -0.197 0.000 2.971 85 T HA 0.687 5.038 4.350 0.001 0.000 0.304 85 T C -0.439 174.397 174.700 0.226 0.000 1.038 85 T CA -0.746 61.396 62.100 0.069 0.000 1.007 85 T CB 1.351 70.294 68.868 0.126 0.000 1.055 85 T HN 0.666 nan 8.240 nan 0.000 0.451 86 L N 2.874 124.188 121.223 0.153 0.000 2.448 86 L HA 0.334 4.674 4.340 0.001 0.000 0.257 86 L C -2.584 174.342 176.870 0.094 0.000 1.504 86 L CA -1.624 53.305 54.840 0.148 0.000 0.852 86 L CB 1.601 43.745 42.059 0.142 0.000 1.051 86 L HN 0.421 nan 8.230 nan 0.000 0.518 87 P HA 0.131 nan 4.420 nan 0.000 0.269 87 P C 1.074 178.405 177.300 0.052 0.000 1.209 87 P CA 1.024 64.162 63.100 0.064 0.000 0.776 87 P CB 1.390 33.129 31.700 0.064 0.000 0.876 88 G N 1.274 110.099 108.800 0.042 0.000 2.412 88 G HA2 -0.341 3.620 3.960 0.001 0.000 0.252 88 G HA3 -0.341 3.620 3.960 0.001 0.000 0.252 88 G C 0.675 175.594 174.900 0.031 0.000 1.038 88 G CA 0.521 45.641 45.100 0.034 0.000 0.628 88 G HN 0.532 nan 8.290 nan 0.000 0.531 89 L N -0.261 120.984 121.223 0.037 0.000 2.253 89 L HA 0.531 4.871 4.340 0.001 0.000 0.205 89 L C 1.375 178.262 176.870 0.028 0.000 1.078 89 L CA 1.197 56.055 54.840 0.031 0.000 0.805 89 L CB -0.028 42.053 42.059 0.037 0.000 0.963 89 L HN 0.325 nan 8.230 nan 0.000 0.459 90 R N -1.140 119.384 120.500 0.039 0.000 2.668 90 R HA 0.326 4.667 4.340 0.001 0.000 0.272 90 R C -0.733 175.591 176.300 0.040 0.000 1.019 90 R CA -0.511 55.612 56.100 0.039 0.000 0.894 90 R CB 1.388 31.718 30.300 0.049 0.000 1.228 90 R HN -0.131 nan 8.270 nan 0.000 0.460 91 T N 1.925 116.502 114.554 0.037 0.000 2.934 91 T HA 0.003 4.354 4.350 0.001 0.000 0.306 91 T C 0.918 175.633 174.700 0.026 0.000 1.042 91 T CA 0.289 62.409 62.100 0.033 0.000 1.145 91 T CB 0.352 69.242 68.868 0.035 0.000 0.982 91 T HN 0.631 nan 8.240 nan 0.000 0.544 92 S N 2.602 118.313 115.700 0.017 0.000 2.589 92 S HA 0.280 4.751 4.470 0.001 0.000 0.265 92 S C 1.853 176.436 174.600 -0.029 0.000 1.342 92 S CA -0.389 57.805 58.200 -0.010 0.000 1.005 92 S CB 0.784 63.977 63.200 -0.011 0.000 0.909 92 S HN 0.812 nan 8.310 nan 0.000 0.555 93 G N 0.826 109.576 108.800 -0.082 0.000 2.440 93 G HA2 -0.146 3.815 3.960 0.001 0.000 0.218 93 G HA3 -0.146 3.815 3.960 0.001 0.000 0.218 93 G C 1.214 176.058 174.900 -0.093 0.000 1.154 93 G CA 0.948 45.987 45.100 -0.100 0.000 0.767 93 G HN 0.742 nan 8.290 nan 0.000 0.552 94 I N 0.162 120.667 120.570 -0.109 0.000 2.315 94 I HA -0.082 4.088 4.170 0.001 0.000 0.248 94 I C 2.730 178.896 176.117 0.082 0.000 1.117 94 I CA 0.992 62.270 61.300 -0.037 0.000 1.404 94 I CB -0.125 37.869 38.000 -0.011 0.000 1.071 94 I HN 0.223 nan 8.210 nan 0.000 0.419 95 E N 0.167 120.394 120.200 0.045 0.000 2.047 95 E HA -0.297 4.053 4.350 0.001 0.000 0.191 95 E C 2.092 178.724 176.600 0.053 0.000 0.987 95 E CA 1.148 57.580 56.400 0.053 0.000 0.799 95 E CB -0.008 29.714 29.700 0.037 0.000 0.752 95 E HN 0.275 nan 8.360 nan 0.000 0.449 96 Q N 0.800 120.623 119.800 0.039 0.000 2.061 96 Q HA -0.161 4.179 4.340 0.001 0.000 0.204 96 Q C 2.004 178.039 176.000 0.058 0.000 0.984 96 Q CA 1.495 57.323 55.803 0.041 0.000 0.846 96 Q CB -0.284 28.473 28.738 0.031 0.000 0.902 96 Q HN 0.290 nan 8.270 nan 0.000 0.421 97 L N 0.483 121.750 121.223 0.074 0.000 2.079 97 L HA -0.181 4.160 4.340 0.001 0.000 0.210 97 L C 2.139 179.103 176.870 0.157 0.000 1.081 97 L CA 1.365 56.284 54.840 0.132 0.000 0.752 97 L CB -0.512 41.657 42.059 0.183 0.000 0.896 97 L HN 0.284 nan 8.230 nan 0.000 0.433 98 E N 0.448 120.740 120.200 0.154 0.000 2.472 98 E HA -0.161 4.189 4.350 0.001 0.000 0.200 98 E C 1.400 178.032 176.600 0.054 0.000 1.046 98 E CA 0.772 57.229 56.400 0.095 0.000 0.871 98 E CB -0.009 29.742 29.700 0.084 0.000 0.806 98 E HN 0.599 nan 8.360 nan 0.000 0.533 99 K N 0.321 120.753 120.400 0.054 0.000 2.358 99 K HA 0.138 4.458 4.320 0.001 0.000 0.200 99 K C 0.264 176.884 176.600 0.034 0.000 1.030 99 K CA -0.232 56.077 56.287 0.036 0.000 1.097 99 K CB 0.440 32.960 32.500 0.034 0.000 0.862 99 K HN -0.095 nan 8.250 nan 0.000 0.534 100 N N 2.826 121.553 118.700 0.045 0.000 2.456 100 N HA 0.212 4.953 4.740 0.001 0.000 0.288 100 N C -2.514 173.017 175.510 0.034 0.000 1.059 100 N CA -1.806 51.268 53.050 0.040 0.000 0.946 100 N CB 0.928 39.446 38.487 0.052 0.000 1.150 100 N HN 0.000 nan 8.380 nan 0.000 0.479 101 P HA 0.163 nan 4.420 nan 0.000 0.275 101 P C -0.575 176.738 177.300 0.023 0.000 1.228 101 P CA -0.248 62.862 63.100 0.017 0.000 0.786 101 P CB 0.684 32.389 31.700 0.009 0.000 0.927 102 S N 3.116 118.828 115.700 0.019 0.000 2.564 102 S HA 0.299 4.770 4.470 0.001 0.000 0.278 102 S C -1.757 172.851 174.600 0.013 0.000 1.333 102 S CA -0.560 57.653 58.200 0.022 0.000 1.048 102 S CB -0.580 62.630 63.200 0.016 0.000 0.900 102 S HN 0.474 nan 8.310 nan 0.000 0.505 103 P HA 0.323 nan 4.420 nan 0.000 0.286 103 P C -0.911 176.411 177.300 0.037 0.000 1.269 103 P CA -0.493 62.622 63.100 0.025 0.000 0.787 103 P CB 0.564 32.273 31.700 0.014 0.000 0.920 104 R N 2.515 123.051 120.500 0.061 0.000 2.297 104 R HA 0.449 4.789 4.340 0.001 0.000 0.308 104 R C 0.203 176.544 176.300 0.068 0.000 1.029 104 R CA -0.705 55.439 56.100 0.073 0.000 0.929 104 R CB 0.697 31.066 30.300 0.116 0.000 1.046 104 R HN 0.489 nan 8.270 nan 0.000 0.461 105 I N 3.339 123.934 120.570 0.041 0.000 2.416 105 I HA 0.157 4.328 4.170 0.001 0.000 0.288 105 I C -0.147 175.975 176.117 0.008 0.000 1.051 105 I CA -0.592 60.720 61.300 0.020 0.000 1.375 105 I CB 1.113 39.117 38.000 0.008 0.000 1.407 105 I HN 0.184 nan 8.210 nan 0.000 0.516 106 V N 6.614 126.512 119.914 -0.027 0.000 2.409 106 V HA 0.312 4.432 4.120 0.001 0.000 0.291 106 V C 0.056 176.056 176.094 -0.157 0.000 1.020 106 V CA -0.863 61.390 62.300 -0.079 0.000 0.848 106 V CB 1.584 33.359 31.823 -0.081 0.000 0.990 106 V HN 0.714 nan 8.190 nan 0.000 0.430 107 K N 2.942 123.247 120.400 -0.158 0.000 2.143 107 K HA 0.718 5.038 4.320 0.001 0.000 0.272 107 K C -0.611 175.815 176.600 -0.290 0.000 1.001 107 K CA -0.107 56.053 56.287 -0.212 0.000 0.915 107 K CB 1.747 34.148 32.500 -0.166 0.000 1.047 107 K HN 0.754 nan 8.250 nan 0.000 0.458 108 T N 1.585 115.926 114.554 -0.355 0.000 2.889 108 T HA 0.277 4.628 4.350 0.001 0.000 0.315 108 T C -0.727 173.719 174.700 -0.423 0.000 1.291 108 T CA -0.701 61.196 62.100 -0.339 0.000 1.028 108 T CB 0.930 69.686 68.868 -0.188 0.000 1.235 108 T HN 0.747 nan 8.240 nan 0.000 0.491 109 H N 2.968 121.933 119.070 -0.174 0.000 2.592 109 H HA 0.378 4.934 4.556 0.001 0.000 0.279 109 H C 0.373 175.724 175.328 0.038 0.000 1.089 109 H CA -0.133 55.693 56.048 -0.370 0.000 1.150 109 H CB 0.115 29.167 29.762 -1.182 0.000 1.575 109 H HN 0.323 nan 8.280 nan 0.000 0.547 110 L N 3.138 124.577 121.223 0.359 0.000 2.456 110 L HA 0.125 4.466 4.340 0.001 0.000 0.272 110 L C -1.852 175.327 176.870 0.516 0.000 1.189 110 L CA -1.695 53.449 54.840 0.507 0.000 0.846 110 L CB 0.305 42.598 42.059 0.390 0.000 1.111 110 L HN -0.061 nan 8.230 nan 0.000 0.475 111 P HA 0.004 nan 4.420 nan 0.000 0.269 111 P C 0.784 178.052 177.300 -0.053 0.000 1.215 111 P CA -0.316 62.755 63.100 -0.048 0.000 0.780 111 P CB 0.412 31.911 31.700 -0.334 0.000 0.898 112 T N -1.463 112.829 114.554 -0.436 0.000 2.721 112 T HA -0.269 4.082 4.350 0.001 0.000 0.268 112 T C 1.082 175.745 174.700 -0.062 0.000 1.038 112 T CA 1.948 63.749 62.100 -0.499 0.000 1.145 112 T CB -1.025 67.413 68.868 -0.717 0.000 0.858 112 T HN 0.537 nan 8.240 nan 0.000 0.459 113 D N 0.859 121.240 120.400 -0.031 0.000 2.347 113 D HA 0.013 4.654 4.640 0.001 0.000 0.213 113 D C 1.953 178.302 176.300 0.083 0.000 0.985 113 D CA 0.238 54.264 54.000 0.042 0.000 0.879 113 D CB -0.260 40.573 40.800 0.056 0.000 0.919 113 D HN 0.447 nan 8.370 nan 0.000 0.526 114 L N -0.174 121.118 121.223 0.114 0.000 2.554 114 L HA 0.189 4.529 4.340 0.001 0.000 0.225 114 L C 0.874 177.894 176.870 0.250 0.000 1.104 114 L CA -0.401 54.568 54.840 0.215 0.000 0.866 114 L CB 0.023 42.265 42.059 0.304 0.000 1.047 114 L HN -0.002 nan 8.230 nan 0.000 0.468 115 L N 2.405 123.748 121.223 0.199 0.000 2.525 115 L HA 0.103 4.443 4.340 0.001 0.000 0.278 115 L C -1.987 174.980 176.870 0.162 0.000 1.218 115 L CA -1.012 53.919 54.840 0.152 0.000 0.878 115 L CB -0.023 42.024 42.059 -0.019 0.000 1.127 115 L HN -0.196 nan 8.230 nan 0.000 0.492 116 P HA -0.005 nan 4.420 nan 0.000 0.261 116 P C -0.221 177.123 177.300 0.072 0.000 1.183 116 P CA 0.035 63.205 63.100 0.117 0.000 0.761 116 P CB 0.354 32.114 31.700 0.101 0.000 0.785 117 K N 1.682 122.138 120.400 0.094 0.000 2.280 117 K HA -0.106 4.214 4.320 0.001 0.000 0.202 117 K C 1.958 178.613 176.600 0.091 0.000 1.047 117 K CA 1.012 57.422 56.287 0.204 0.000 0.942 117 K CB -0.719 31.899 32.500 0.196 0.000 0.739 117 K HN 0.382 nan 8.250 nan 0.000 0.457 118 S N 0.597 116.254 115.700 -0.072 0.000 2.392 118 S HA -0.170 4.301 4.470 0.001 0.000 0.232 118 S C 1.751 176.273 174.600 -0.130 0.000 1.041 118 S CA 1.166 59.266 58.200 -0.166 0.000 1.026 118 S CB -0.219 62.756 63.200 -0.375 0.000 0.845 118 S HN 0.231 nan 8.310 nan 0.000 0.465 119 F N 0.108 119.995 119.950 -0.105 0.000 2.146 119 F HA 0.080 4.608 4.527 0.001 0.000 0.298 119 F C 1.992 177.729 175.800 -0.105 0.000 1.096 119 F CA 0.789 58.693 58.000 -0.161 0.000 1.275 119 F CB -0.946 37.843 39.000 -0.352 0.000 1.008 119 F HN 0.325 nan 8.300 nan 0.000 0.480 120 W N 0.571 121.966 121.300 0.159 0.000 2.358 120 W HA -0.113 4.548 4.660 0.000 0.000 0.303 120 W C 2.235 178.871 176.519 0.194 0.000 1.208 120 W CA 0.882 58.255 57.345 0.047 0.000 1.274 120 W CB -0.736 28.679 29.460 -0.075 0.000 1.138 120 W HN 0.004 nan 8.180 nan 0.000 0.515 121 E N 0.132 120.522 120.200 0.317 0.000 2.150 121 E HA -0.150 4.200 4.350 0.001 0.000 0.193 121 E C 1.240 177.936 176.600 0.159 0.000 0.985 121 E CA 0.953 57.472 56.400 0.198 0.000 0.814 121 E CB -0.439 29.329 29.700 0.114 0.000 0.752 121 E HN 0.423 nan 8.360 nan 0.000 0.466 122 N N 1.058 119.848 118.700 0.151 0.000 2.383 122 N HA -0.003 4.737 4.740 0.001 0.000 0.192 122 N C -0.276 175.331 175.510 0.161 0.000 1.141 122 N CA -0.178 52.944 53.050 0.119 0.000 0.851 122 N CB 0.090 38.620 38.487 0.071 0.000 0.976 122 N HN 0.119 nan 8.380 nan 0.000 0.465 123 N N 0.747 119.602 118.700 0.258 0.000 2.721 123 N HA -0.202 4.539 4.740 0.001 0.000 0.249 123 N C -1.026 174.564 175.510 0.134 0.000 1.072 123 N CA -0.080 53.085 53.050 0.192 0.000 0.710 123 N CB -1.332 37.186 38.487 0.051 0.000 0.993 123 N HN 0.244 nan 8.380 nan 0.000 0.547 124 C N 1.313 120.814 119.300 0.334 0.000 2.634 124 C HA 0.099 4.560 4.460 0.001 0.000 0.418 124 C C 1.224 176.377 174.990 0.272 0.000 1.373 124 C CA -0.227 58.961 59.018 0.283 0.000 1.756 124 C CB -0.018 27.939 27.740 0.362 0.000 2.589 124 C HN 0.219 nan 8.230 nan 0.000 0.602 125 K N 3.267 123.750 120.400 0.138 0.000 2.448 125 K HA 0.321 4.641 4.320 0.001 0.000 0.278 125 K C -0.208 176.572 176.600 0.301 0.000 1.009 125 K CA 0.769 57.161 56.287 0.176 0.000 0.995 125 K CB 0.355 32.788 32.500 -0.112 0.000 0.917 125 K HN 0.622 nan 8.250 nan 0.000 0.481 126 M N 3.427 123.309 119.600 0.470 0.000 2.386 126 M HA 0.345 4.825 4.480 0.001 0.000 0.293 126 M C -1.112 175.292 176.300 0.174 0.000 1.120 126 M CA -0.925 54.538 55.300 0.273 0.000 0.909 126 M CB 1.808 34.582 32.600 0.289 0.000 1.661 126 M HN 0.321 nan 8.290 nan 0.000 0.452 127 I N 2.856 123.438 120.570 0.020 0.000 2.328 127 I HA 0.265 4.435 4.170 0.001 0.000 0.287 127 I C -1.049 174.944 176.117 -0.207 0.000 1.012 127 I CA -0.281 60.938 61.300 -0.135 0.000 1.195 127 I CB 0.757 38.687 38.000 -0.116 0.000 1.350 127 I HN 0.456 nan 8.210 nan 0.000 0.464 128 Y N 7.648 127.730 120.300 -0.363 0.000 2.341 128 Y HA 0.641 5.191 4.550 0.001 0.000 0.340 128 Y C -1.024 174.502 175.900 -0.623 0.000 0.997 128 Y CA -0.793 56.976 58.100 -0.552 0.000 1.149 128 Y CB 1.144 39.285 38.460 -0.533 0.000 1.171 128 Y HN 0.516 nan 8.280 nan 0.000 0.494 129 L N 6.337 126.914 121.223 -1.078 0.000 2.322 129 L HA 0.919 5.259 4.340 0.001 0.000 0.281 129 L C -1.193 175.216 176.870 -0.769 0.000 1.014 129 L CA -0.395 54.000 54.840 -0.741 0.000 0.815 129 L CB 1.285 43.114 42.059 -0.382 0.000 1.247 129 L HN 0.700 nan 8.230 nan 0.000 0.421 130 A N 5.387 127.961 122.820 -0.411 0.000 2.413 130 A HA 0.907 5.227 4.320 0.001 0.000 0.307 130 A C -1.002 176.884 177.584 0.504 0.000 1.087 130 A CA -0.776 51.299 52.037 0.063 0.000 0.750 130 A CB 1.473 20.694 19.000 0.368 0.000 1.296 130 A HN 0.773 nan 8.150 nan 0.000 0.423 131 R N 1.117 121.996 120.500 0.631 0.000 2.795 131 R HA 0.297 4.637 4.340 0.001 0.000 0.275 131 R C -0.493 176.068 176.300 0.435 0.000 0.981 131 R CA -0.697 55.723 56.100 0.534 0.000 0.917 131 R CB 1.216 31.593 30.300 0.127 0.000 1.202 131 R HN 1.054 nan 8.270 nan 0.000 0.469 132 N N 2.230 121.113 118.700 0.306 0.000 2.407 132 N HA -0.079 4.661 4.740 0.001 0.000 0.250 132 N C 0.499 175.676 175.510 -0.554 0.000 1.236 132 N CA 0.588 53.563 53.050 -0.125 0.000 0.879 132 N CB 1.417 39.869 38.487 -0.058 0.000 1.088 132 N HN 0.667 nan 8.380 nan 0.000 0.450 133 A N 3.223 125.396 122.820 -1.078 0.000 1.978 133 A HA -0.200 4.121 4.320 0.001 0.000 0.220 133 A C 2.149 179.311 177.584 -0.703 0.000 1.170 133 A CA 1.297 52.544 52.037 -1.317 0.000 0.636 133 A CB -0.359 17.832 19.000 -1.348 0.000 0.810 133 A HN 0.867 nan 8.150 nan 0.000 0.448 134 K N -0.397 119.490 120.400 -0.854 0.000 2.001 134 K HA -0.110 4.210 4.320 0.001 0.000 0.208 134 K C 1.484 177.783 176.600 -0.501 0.000 1.048 134 K CA 1.317 56.978 56.287 -1.043 0.000 0.932 134 K CB -0.296 30.883 32.500 -2.201 0.000 0.715 134 K HN 0.328 nan 8.250 nan 0.000 0.437 135 D N 0.821 120.974 120.400 -0.411 0.000 2.182 135 D HA -0.122 4.518 4.640 0.001 0.000 0.201 135 D C 1.988 178.175 176.300 -0.189 0.000 0.986 135 D CA 0.890 54.793 54.000 -0.163 0.000 0.847 135 D CB -0.117 40.608 40.800 -0.126 0.000 0.942 135 D HN -0.061 nan 8.370 nan 0.000 0.467 136 V N 1.435 121.192 119.914 -0.260 0.000 2.358 136 V HA -0.245 3.876 4.120 0.001 0.000 0.246 136 V C 2.687 178.728 176.094 -0.088 0.000 1.047 136 V CA 1.947 64.155 62.300 -0.152 0.000 1.035 136 V CB -0.678 31.089 31.823 -0.093 0.000 0.658 136 V HN 0.269 nan 8.190 nan 0.000 0.452 137 S N -0.180 115.279 115.700 -0.401 0.000 2.368 137 S HA -0.182 4.289 4.470 0.001 0.000 0.225 137 S C 1.963 176.696 174.600 0.223 0.000 1.030 137 S CA 1.720 59.670 58.200 -0.416 0.000 0.999 137 S CB -0.690 62.023 63.200 -0.812 0.000 0.844 137 S HN 0.303 nan 8.310 nan 0.000 0.459 138 V N 1.606 121.598 119.914 0.131 0.000 2.307 138 V HA -0.120 4.000 4.120 0.001 0.000 0.245 138 V C 3.017 179.155 176.094 0.072 0.000 1.045 138 V CA 2.016 64.300 62.300 -0.027 0.000 1.024 138 V CB -1.040 30.665 31.823 -0.196 0.000 0.651 138 V HN 0.676 nan 8.190 nan 0.000 0.449 139 S N -1.491 114.222 115.700 0.023 0.000 2.382 139 S HA -0.206 4.265 4.470 0.001 0.000 0.228 139 S C 2.048 176.721 174.600 0.121 0.000 1.027 139 S CA 1.428 59.630 58.200 0.003 0.000 0.991 139 S CB -0.371 62.755 63.200 -0.123 0.000 0.823 139 S HN 0.610 nan 8.310 nan 0.000 0.469 140 Y N 0.890 121.208 120.300 0.030 0.000 2.200 140 Y HA -0.046 4.505 4.550 0.001 0.000 0.290 140 Y C 2.085 177.956 175.900 -0.049 0.000 1.137 140 Y CA 0.857 59.014 58.100 0.095 0.000 1.163 140 Y CB -1.358 37.292 38.460 0.316 0.000 0.988 140 Y HN 0.484 nan 8.280 nan 0.000 0.518 141 Y N 0.365 120.507 120.300 -0.264 0.000 2.053 141 Y HA -0.336 4.215 4.550 0.001 0.000 0.277 141 Y C 2.527 178.129 175.900 -0.497 0.000 1.159 141 Y CA 2.631 60.254 58.100 -0.795 0.000 1.125 141 Y CB -0.971 37.146 38.460 -0.571 0.000 0.969 141 Y HN 0.228 nan 8.280 nan 0.000 0.492 142 H N -1.622 117.249 119.070 -0.330 0.000 2.421 142 H HA -0.143 4.413 4.556 0.001 0.000 0.298 142 H C 1.881 177.066 175.328 -0.239 0.000 1.087 142 H CA 1.765 57.599 56.048 -0.357 0.000 1.330 142 H CB -0.665 28.974 29.762 -0.204 0.000 1.388 142 H HN 0.456 nan 8.280 nan 0.000 0.526 143 F N 1.818 121.684 119.950 -0.140 0.000 2.095 143 F HA -0.227 4.300 4.527 0.001 0.000 0.298 143 F C 1.539 177.251 175.800 -0.147 0.000 1.104 143 F CA 1.598 59.534 58.000 -0.107 0.000 1.232 143 F CB -0.169 38.837 39.000 0.010 0.000 0.987 143 F HN 0.072 nan 8.300 nan 0.000 0.475 144 D N 0.352 120.613 120.400 -0.231 0.000 2.264 144 D HA -0.129 4.511 4.640 0.001 0.000 0.208 144 D C 2.422 178.460 176.300 -0.436 0.000 0.966 144 D CA 1.022 54.802 54.000 -0.367 0.000 0.864 144 D CB -0.405 40.166 40.800 -0.383 0.000 0.933 144 D HN 0.345 nan 8.370 nan 0.000 0.499 145 L N -0.055 120.868 121.223 -0.500 0.000 2.046 145 L HA -0.171 4.169 4.340 0.001 0.000 0.208 145 L C 2.272 179.010 176.870 -0.219 0.000 1.077 145 L CA 1.195 55.814 54.840 -0.369 0.000 0.747 145 L CB -0.402 41.434 42.059 -0.372 0.000 0.896 145 L HN 0.150 nan 8.230 nan 0.000 0.432 146 M N -2.840 116.597 119.600 -0.271 0.000 2.486 146 M HA 0.130 4.611 4.480 0.001 0.000 0.264 146 M C 0.741 176.853 176.300 -0.314 0.000 1.125 146 M CA 0.977 56.129 55.300 -0.246 0.000 1.144 146 M CB -0.146 32.311 32.600 -0.238 0.000 1.353 146 M HN -0.057 nan 8.290 nan 0.000 0.466 147 N N 1.829 120.241 118.700 -0.481 0.000 2.439 147 N HA 0.189 4.929 4.740 0.001 0.000 0.249 147 N C -0.885 174.448 175.510 -0.295 0.000 1.003 147 N CA 0.019 52.771 53.050 -0.497 0.000 0.942 147 N CB 0.560 38.447 38.487 -1.000 0.000 1.115 147 N HN 0.435 nan 8.380 nan 0.000 0.505 148 N N 2.740 121.334 118.700 -0.178 0.000 2.398 148 N HA 0.108 4.848 4.740 0.001 0.000 0.188 148 N C 1.130 176.588 175.510 -0.086 0.000 1.122 148 N CA 0.118 53.107 53.050 -0.100 0.000 0.866 148 N CB 0.515 38.965 38.487 -0.062 0.000 0.970 148 N HN 0.498 nan 8.380 nan 0.000 0.462 149 L N -0.061 121.093 121.223 -0.115 0.000 2.418 149 L HA 0.066 4.407 4.340 0.001 0.000 0.218 149 L C 0.721 177.519 176.870 -0.121 0.000 1.125 149 L CA 0.546 55.317 54.840 -0.115 0.000 0.835 149 L CB -0.102 41.865 42.059 -0.153 0.000 0.953 149 L HN 0.239 nan 8.230 nan 0.000 0.454 150 Q N 0.637 120.368 119.800 -0.115 0.000 2.227 150 Q HA 0.340 4.680 4.340 0.001 0.000 0.245 150 Q C -2.176 173.795 176.000 -0.049 0.000 0.926 150 Q CA -2.058 53.697 55.803 -0.080 0.000 0.895 150 Q CB 0.939 29.622 28.738 -0.093 0.000 1.230 150 Q HN -0.095 nan 8.270 nan 0.000 0.450 151 P HA -0.011 nan 4.420 nan 0.000 0.269 151 P C -0.340 176.976 177.300 0.027 0.000 1.215 151 P CA -0.168 62.943 63.100 0.019 0.000 0.780 151 P CB 0.223 31.938 31.700 0.024 0.000 0.898 152 F N 4.796 124.720 119.950 -0.043 0.000 2.608 152 F HA 0.070 4.598 4.527 0.001 0.000 0.380 152 F C -1.025 174.771 175.800 -0.005 0.000 1.083 152 F CA -1.170 56.801 58.000 -0.047 0.000 1.266 152 F CB 0.148 39.127 39.000 -0.036 0.000 1.076 152 F HN 0.330 nan 8.300 nan 0.000 0.574 153 P HA 0.202 nan 4.420 nan 0.000 0.235 153 P C 0.635 177.839 177.300 -0.160 0.000 1.177 153 P CA 1.156 64.038 63.100 -0.364 0.000 0.785 153 P CB 0.015 31.400 31.700 -0.526 0.000 0.885 154 G N 0.445 109.018 108.800 -0.379 0.000 2.542 154 G HA2 -0.177 3.784 3.960 0.001 0.000 0.235 154 G HA3 -0.177 3.784 3.960 0.001 0.000 0.235 154 G C -0.113 174.894 174.900 0.178 0.000 1.286 154 G CA -0.069 45.110 45.100 0.131 0.000 0.904 154 G HN 0.528 nan 8.290 nan 0.000 0.577 155 T N -1.392 113.271 114.554 0.182 0.000 2.868 155 T HA 0.362 4.713 4.350 0.001 0.000 0.292 155 T C 1.349 176.082 174.700 0.054 0.000 1.028 155 T CA 0.713 62.911 62.100 0.164 0.000 1.059 155 T CB 1.359 70.289 68.868 0.103 0.000 0.991 155 T HN 1.312 nan 8.240 nan 0.000 0.531 156 W N 1.937 123.044 121.300 -0.322 0.000 2.321 156 W HA -0.249 4.412 4.660 0.001 0.000 0.306 156 W C 1.773 178.113 176.519 -0.299 0.000 1.217 156 W CA 1.981 58.908 57.345 -0.697 0.000 1.257 156 W CB -0.199 28.875 29.460 -0.642 0.000 1.145 156 W HN 1.044 nan 8.180 nan 0.000 0.509 157 E N 0.514 120.482 120.200 -0.386 0.000 2.085 157 E HA -0.282 4.069 4.350 0.001 0.000 0.194 157 E C 1.935 178.322 176.600 -0.354 0.000 0.994 157 E CA 2.109 58.249 56.400 -0.434 0.000 0.801 157 E CB -0.429 29.173 29.700 -0.164 0.000 0.743 157 E HN 0.415 nan 8.360 nan 0.000 0.453 158 E N -0.613 119.473 120.200 -0.190 0.000 2.072 158 E HA -0.186 4.164 4.350 0.001 0.000 0.190 158 E C 1.860 178.369 176.600 -0.153 0.000 0.982 158 E CA 1.087 57.414 56.400 -0.121 0.000 0.803 158 E CB -0.270 29.420 29.700 -0.017 0.000 0.755 158 E HN 0.352 nan 8.360 nan 0.000 0.453 159 Y N 1.296 121.452 120.300 -0.240 0.000 2.128 159 Y HA -0.260 4.290 4.550 0.000 0.000 0.284 159 Y C 2.162 177.871 175.900 -0.318 0.000 1.154 159 Y CA 1.388 59.367 58.100 -0.202 0.000 1.149 159 Y CB -0.264 38.172 38.460 -0.040 0.000 0.976 159 Y HN 0.058 nan 8.280 nan 0.000 0.505 160 L N 0.710 121.505 121.223 -0.714 0.000 2.127 160 L HA -0.171 4.169 4.340 0.001 0.000 0.211 160 L C 2.153 178.792 176.870 -0.385 0.000 1.089 160 L CA 2.262 56.653 54.840 -0.749 0.000 0.757 160 L CB -0.869 40.464 42.059 -1.211 0.000 0.899 160 L HN 0.302 nan 8.230 nan 0.000 0.434 161 E N -0.096 119.896 120.200 -0.347 0.000 2.072 161 E HA -0.203 4.147 4.350 0.001 0.000 0.191 161 E C 2.139 178.628 176.600 -0.185 0.000 0.985 161 E CA 1.489 57.764 56.400 -0.208 0.000 0.801 161 E CB -0.063 29.534 29.700 -0.172 0.000 0.750 161 E HN 0.492 nan 8.360 nan 0.000 0.452 162 K N -0.674 119.573 120.400 -0.255 0.000 2.057 162 K HA -0.132 4.189 4.320 0.001 0.000 0.207 162 K C 2.107 178.566 176.600 -0.235 0.000 1.049 162 K CA 1.381 57.525 56.287 -0.239 0.000 0.931 162 K CB -0.398 31.937 32.500 -0.275 0.000 0.714 162 K HN 0.157 nan 8.250 nan 0.000 0.440 163 F N 1.742 121.394 119.950 -0.496 0.000 2.095 163 F HA -0.191 4.337 4.527 0.001 0.000 0.298 163 F C 1.797 177.540 175.800 -0.094 0.000 1.104 163 F CA 1.315 59.141 58.000 -0.291 0.000 1.232 163 F CB -0.114 38.710 39.000 -0.294 0.000 0.987 163 F HN -0.099 nan 8.300 nan 0.000 0.475 164 L N -0.146 121.128 121.223 0.084 0.000 2.191 164 L HA -0.193 4.147 4.340 0.001 0.000 0.212 164 L C 2.169 179.056 176.870 0.029 0.000 1.103 164 L CA 1.805 56.693 54.840 0.080 0.000 0.769 164 L CB -0.746 41.328 42.059 0.025 0.000 0.908 164 L HN 0.366 nan 8.230 nan 0.000 0.438 165 T N -4.530 109.999 114.554 -0.041 0.000 3.086 165 T HA 0.288 4.638 4.350 0.001 0.000 0.250 165 T C 1.309 175.989 174.700 -0.034 0.000 1.074 165 T CA 0.311 62.390 62.100 -0.036 0.000 0.988 165 T CB 0.638 69.475 68.868 -0.052 0.000 0.988 165 T HN 0.398 nan 8.240 nan 0.000 0.530 166 G N 2.145 110.901 108.800 -0.074 0.000 2.136 166 G HA2 -0.256 3.704 3.960 0.001 0.000 0.242 166 G HA3 -0.256 3.704 3.960 0.001 0.000 0.242 166 G C 0.168 175.069 174.900 0.001 0.000 0.989 166 G CA 0.033 45.112 45.100 -0.034 0.000 0.682 166 G HN 0.586 nan 8.290 nan 0.000 0.522 167 K N 0.403 120.777 120.400 -0.043 0.000 3.165 167 K HA 0.452 4.772 4.320 0.001 0.000 0.259 167 K C 0.447 177.030 176.600 -0.028 0.000 1.282 167 K CA 0.370 56.639 56.287 -0.030 0.000 1.259 167 K CB 0.531 33.001 32.500 -0.050 0.000 1.546 167 K HN 0.712 nan 8.250 nan 0.000 0.384 168 V N -3.365 116.567 119.914 0.030 0.000 3.078 168 V HA 0.697 4.818 4.120 0.001 0.000 0.311 168 V C -0.239 175.955 176.094 0.166 0.000 1.138 168 V CA -1.635 60.702 62.300 0.063 0.000 1.007 168 V CB 1.552 33.405 31.823 0.051 0.000 1.045 168 V HN 0.211 nan 8.190 nan 0.000 0.432 169 A N 1.769 124.694 122.820 0.175 0.000 2.567 169 A HA 0.461 4.781 4.320 0.001 0.000 0.240 169 A C 0.295 178.111 177.584 0.386 0.000 1.053 169 A CA 1.083 53.237 52.037 0.195 0.000 0.755 169 A CB -1.295 17.835 19.000 0.217 0.000 0.978 169 A HN 1.888 nan 8.150 nan 0.000 0.507 170 Y N 0.100 120.526 120.300 0.209 0.000 4.929 170 Y HA -0.232 4.318 4.550 0.001 0.000 0.253 170 Y C 1.545 177.675 175.900 0.383 0.000 0.946 170 Y CA 1.471 59.692 58.100 0.201 0.000 1.905 170 Y CB -1.867 36.609 38.460 0.027 0.000 1.400 170 Y HN 2.486 nan 8.280 nan 0.000 0.531 171 G N -0.008 109.086 108.800 0.489 0.000 2.562 171 G HA2 -0.271 3.689 3.960 0.001 0.000 0.250 171 G HA3 -0.271 3.689 3.960 0.001 0.000 0.250 171 G C 0.009 175.169 174.900 0.432 0.000 1.269 171 G CA -0.017 45.358 45.100 0.458 0.000 0.919 171 G HN 1.164 nan 8.290 nan 0.000 0.574 172 S N -0.271 115.625 115.700 0.327 0.000 2.516 172 S HA 0.231 4.702 4.470 0.001 0.000 0.282 172 S C 1.023 175.681 174.600 0.096 0.000 1.286 172 S CA 0.960 59.254 58.200 0.157 0.000 1.066 172 S CB 0.216 63.534 63.200 0.197 0.000 0.884 172 S HN 1.118 nan 8.310 nan 0.000 0.491 173 W N 6.276 127.207 121.300 -0.615 0.000 2.342 173 W HA -0.141 4.519 4.660 0.001 0.000 0.297 173 W C 0.904 177.161 176.519 -0.437 0.000 1.213 173 W CA 1.282 58.036 57.345 -0.984 0.000 1.251 173 W CB -0.380 28.334 29.460 -1.244 0.000 1.136 173 W HN 0.867 nan 8.180 nan 0.000 0.526 174 F N 0.246 120.225 119.950 0.049 0.000 2.075 174 F HA -0.213 4.314 4.527 0.000 0.000 0.297 174 F C 2.590 178.322 175.800 -0.112 0.000 1.113 174 F CA 2.158 60.123 58.000 -0.058 0.000 1.218 174 F CB -1.482 37.523 39.000 0.010 0.000 0.984 174 F HN -0.302 nan 8.300 nan 0.000 0.472 175 T N -1.369 113.300 114.554 0.192 0.000 2.746 175 T HA -0.234 4.116 4.350 0.001 0.000 0.267 175 T C 1.937 176.743 174.700 0.176 0.000 1.039 175 T CA 1.657 63.858 62.100 0.167 0.000 1.142 175 T CB -0.551 68.447 68.868 0.216 0.000 0.866 175 T HN 0.339 nan 8.240 nan 0.000 0.444 176 H N 0.612 119.758 119.070 0.127 0.000 2.290 176 H HA -0.061 4.495 4.556 0.001 0.000 0.298 176 H C 2.335 177.783 175.328 0.199 0.000 1.087 176 H CA 1.694 57.890 56.048 0.247 0.000 1.291 176 H CB -0.385 29.575 29.762 0.330 0.000 1.369 176 H HN 0.155 nan 8.280 nan 0.000 0.492 177 V N 1.268 121.227 119.914 0.075 0.000 2.307 177 V HA -0.224 3.896 4.120 0.001 0.000 0.245 177 V C 2.594 178.791 176.094 0.172 0.000 1.045 177 V CA 1.880 64.223 62.300 0.072 0.000 1.024 177 V CB -0.359 31.174 31.823 -0.484 0.000 0.651 177 V HN 0.354 nan 8.190 nan 0.000 0.449 178 K N 0.170 120.610 120.400 0.066 0.000 2.026 178 K HA -0.175 4.145 4.320 0.001 0.000 0.208 178 K C 2.017 178.696 176.600 0.132 0.000 1.048 178 K CA 1.717 58.064 56.287 0.100 0.000 0.929 178 K CB -0.312 32.216 32.500 0.047 0.000 0.713 178 K HN 0.412 nan 8.250 nan 0.000 0.439 179 N N -0.054 118.686 118.700 0.067 0.000 2.244 179 N HA -0.130 4.611 4.740 0.001 0.000 0.183 179 N C 1.426 176.876 175.510 -0.099 0.000 1.016 179 N CA 0.966 53.998 53.050 -0.031 0.000 0.866 179 N CB -0.261 38.174 38.487 -0.085 0.000 0.980 179 N HN 0.281 nan 8.380 nan 0.000 0.430 180 W N 0.692 121.899 121.300 -0.156 0.000 2.381 180 W HA -0.055 4.606 4.660 0.001 0.000 0.301 180 W C 2.342 178.819 176.519 -0.070 0.000 1.205 180 W CA 0.357 57.523 57.345 -0.298 0.000 1.285 180 W CB -0.447 28.378 29.460 -1.058 0.000 1.133 180 W HN 0.148 nan 8.180 nan 0.000 0.521 181 W N 1.824 123.213 121.300 0.149 0.000 2.318 181 W HA -0.273 4.387 4.660 0.001 0.000 0.313 181 W C 1.659 178.156 176.519 -0.037 0.000 1.221 181 W CA 1.966 59.326 57.345 0.027 0.000 1.266 181 W CB -0.609 28.767 29.460 -0.140 0.000 1.150 181 W HN -0.073 nan 8.180 nan 0.000 0.496 182 K N -0.177 120.299 120.400 0.127 0.000 2.113 182 K HA -0.214 4.106 4.320 0.001 0.000 0.208 182 K C 1.961 178.486 176.600 -0.124 0.000 1.047 182 K CA 1.425 57.706 56.287 -0.010 0.000 0.928 182 K CB -0.309 32.189 32.500 -0.003 0.000 0.716 182 K HN -0.043 nan 8.250 nan 0.000 0.446 183 R N 0.949 121.369 120.500 -0.133 0.000 2.237 183 R HA -0.063 4.278 4.340 0.001 0.000 0.219 183 R C 1.836 178.105 176.300 -0.053 0.000 1.080 183 R CA 0.786 56.784 56.100 -0.170 0.000 0.995 183 R CB -0.105 30.058 30.300 -0.229 0.000 0.875 183 R HN 0.223 nan 8.270 nan 0.000 0.462 184 K N 0.890 121.234 120.400 -0.093 0.000 2.283 184 K HA -0.132 4.188 4.320 0.001 0.000 0.202 184 K C 1.725 178.255 176.600 -0.116 0.000 1.048 184 K CA 1.015 57.237 56.287 -0.107 0.000 0.948 184 K CB 0.141 32.409 32.500 -0.387 0.000 0.742 184 K HN 0.157 nan 8.250 nan 0.000 0.458 185 E N 0.016 120.130 120.200 -0.144 0.000 2.158 185 E HA -0.109 4.241 4.350 0.001 0.000 0.191 185 E C 0.656 177.229 176.600 -0.044 0.000 0.982 185 E CA 0.758 57.096 56.400 -0.103 0.000 0.823 185 E CB 0.448 30.085 29.700 -0.106 0.000 0.766 185 E HN 0.203 nan 8.360 nan 0.000 0.468 186 E N -0.589 119.595 120.200 -0.026 0.000 2.548 186 E HA 0.117 4.467 4.350 0.001 0.000 0.206 186 E C -0.633 176.038 176.600 0.119 0.000 1.005 186 E CA 0.067 56.472 56.400 0.008 0.000 0.951 186 E CB 0.654 30.327 29.700 -0.045 0.000 1.035 186 E HN 0.160 nan 8.360 nan 0.000 0.470 187 H N 0.002 119.102 119.070 0.050 0.000 2.980 187 H HA 0.314 4.870 4.556 0.001 0.000 0.367 187 H C -2.523 172.915 175.328 0.185 0.000 1.206 187 H CA -1.875 54.273 56.048 0.166 0.000 1.126 187 H CB 2.176 32.133 29.762 0.326 0.000 1.838 187 H HN -0.235 nan 8.280 nan 0.000 0.552 188 P HA 0.234 nan 4.420 nan 0.000 0.260 188 P C -0.912 176.643 177.300 0.425 0.000 1.651 188 P CA 0.328 63.533 63.100 0.175 0.000 1.139 188 P CB -0.329 31.401 31.700 0.050 0.000 1.756 189 I N 3.704 124.455 120.570 0.303 0.000 2.447 189 I HA 0.246 4.417 4.170 0.001 0.000 0.287 189 I C -0.096 175.929 176.117 -0.154 0.000 1.023 189 I CA -1.239 60.171 61.300 0.183 0.000 1.083 189 I CB 2.397 40.586 38.000 0.315 0.000 1.245 189 I HN 0.063 nan 8.210 nan 0.000 0.434 190 L N 7.274 128.126 121.223 -0.619 0.000 2.261 190 L HA 0.396 4.736 4.340 0.001 0.000 0.289 190 L C -1.124 175.613 176.870 -0.222 0.000 1.059 190 L CA 0.245 54.702 54.840 -0.638 0.000 0.816 190 L CB 0.356 41.683 42.059 -1.220 0.000 1.191 190 L HN 0.412 nan 8.230 nan 0.000 0.431 191 F N 6.285 126.111 119.950 -0.207 0.000 2.371 191 F HA 0.535 5.062 4.527 0.000 0.000 0.363 191 F C -0.785 174.932 175.800 -0.139 0.000 1.122 191 F CA -0.459 57.488 58.000 -0.088 0.000 1.129 191 F CB 0.543 39.510 39.000 -0.054 0.000 1.173 191 F HN 0.361 nan 8.300 nan 0.000 0.489 192 L N 5.662 126.747 121.223 -0.231 0.000 2.322 192 L HA 0.454 4.794 4.340 0.001 0.000 0.269 192 L C -1.231 175.479 176.870 -0.266 0.000 1.012 192 L CA -1.214 53.531 54.840 -0.159 0.000 0.815 192 L CB 1.709 43.666 42.059 -0.170 0.000 1.295 192 L HN 0.433 nan 8.230 nan 0.000 0.438 193 Y N -0.466 119.877 120.300 0.072 0.000 2.360 193 Y HA 0.134 4.684 4.550 0.001 0.000 0.337 193 Y C 0.563 176.544 175.900 0.136 0.000 1.039 193 Y CA -0.340 57.838 58.100 0.131 0.000 1.109 193 Y CB 1.216 39.748 38.460 0.120 0.000 1.201 193 Y HN 0.411 nan 8.280 nan 0.000 0.458 194 Y N 1.683 122.146 120.300 0.271 0.000 2.165 194 Y HA -0.278 4.273 4.550 0.000 0.000 0.286 194 Y C 1.610 177.676 175.900 0.276 0.000 1.155 194 Y CA 2.179 60.425 58.100 0.245 0.000 1.164 194 Y CB 0.271 38.907 38.460 0.293 0.000 0.978 194 Y HN 0.696 nan 8.280 nan 0.000 0.513 195 E N 0.329 120.816 120.200 0.477 0.000 2.110 195 E HA -0.183 4.168 4.350 0.001 0.000 0.193 195 E C 1.736 178.430 176.600 0.156 0.000 0.988 195 E CA 1.513 58.099 56.400 0.309 0.000 0.804 195 E CB -0.302 29.560 29.700 0.270 0.000 0.745 195 E HN 0.536 nan 8.360 nan 0.000 0.458 196 D N -0.211 120.278 120.400 0.148 0.000 2.117 196 D HA -0.139 4.501 4.640 0.001 0.000 0.198 196 D C 1.816 178.130 176.300 0.023 0.000 0.982 196 D CA 0.890 54.943 54.000 0.088 0.000 0.828 196 D CB -0.196 40.681 40.800 0.128 0.000 0.967 196 D HN 0.129 nan 8.370 nan 0.000 0.464 197 M N 0.610 120.174 119.600 -0.061 0.000 2.159 197 M HA -0.129 4.351 4.480 0.001 0.000 0.263 197 M C 1.766 178.075 176.300 0.014 0.000 1.063 197 M CA 1.458 56.625 55.300 -0.222 0.000 1.110 197 M CB 0.025 32.196 32.600 -0.716 0.000 1.374 197 M HN -0.255 nan 8.290 nan 0.000 0.411 198 K N 0.076 120.549 120.400 0.122 0.000 2.057 198 K HA -0.132 4.188 4.320 0.001 0.000 0.206 198 K C 1.996 178.668 176.600 0.119 0.000 1.050 198 K CA 1.811 58.216 56.287 0.197 0.000 0.935 198 K CB -0.270 32.285 32.500 0.092 0.000 0.715 198 K HN 0.599 nan 8.250 nan 0.000 0.439 199 E N -0.637 119.613 120.200 0.085 0.000 2.076 199 E HA -0.109 4.242 4.350 0.001 0.000 0.190 199 E C -0.083 176.551 176.600 0.058 0.000 0.979 199 E CA 0.702 57.141 56.400 0.065 0.000 0.807 199 E CB 0.189 29.922 29.700 0.055 0.000 0.761 199 E HN 0.065 nan 8.360 nan 0.000 0.454 200 N N -0.055 118.675 118.700 0.050 0.000 2.750 200 N HA 0.148 4.888 4.740 0.001 0.000 0.253 200 N C -2.320 173.206 175.510 0.027 0.000 1.408 200 N CA -1.682 51.392 53.050 0.041 0.000 0.780 200 N CB 1.435 39.942 38.487 0.033 0.000 1.191 200 N HN 0.003 nan 8.380 nan 0.000 0.511 201 P HA -0.155 nan 4.420 nan 0.000 0.218 201 P C 1.296 178.600 177.300 0.006 0.000 1.149 201 P CA 1.004 64.114 63.100 0.016 0.000 0.817 201 P CB 0.715 32.474 31.700 0.098 0.000 0.785 202 K N 0.318 120.736 120.400 0.030 0.000 2.032 202 K HA -0.175 4.145 4.320 0.001 0.000 0.209 202 K C 2.029 178.638 176.600 0.014 0.000 1.048 202 K CA 1.376 57.678 56.287 0.027 0.000 0.927 202 K CB -0.204 32.317 32.500 0.035 0.000 0.712 202 K HN -0.108 nan 8.250 nan 0.000 0.441 203 E N 0.646 120.854 120.200 0.015 0.000 2.106 203 E HA -0.143 4.207 4.350 0.001 0.000 0.192 203 E C 2.017 178.620 176.600 0.004 0.000 0.984 203 E CA 0.871 57.279 56.400 0.015 0.000 0.806 203 E CB 0.001 29.714 29.700 0.022 0.000 0.750 203 E HN 0.352 nan 8.360 nan 0.000 0.458 204 E N 0.701 120.891 120.200 -0.016 0.000 2.047 204 E HA -0.083 4.267 4.350 0.001 0.000 0.191 204 E C 2.371 178.935 176.600 -0.060 0.000 0.987 204 E CA 0.446 56.818 56.400 -0.047 0.000 0.799 204 E CB -0.346 29.296 29.700 -0.097 0.000 0.752 204 E HN 0.322 nan 8.360 nan 0.000 0.449 205 I N 1.118 121.651 120.570 -0.061 0.000 2.208 205 I HA -0.307 3.864 4.170 0.001 0.000 0.245 205 I C 2.271 178.383 176.117 -0.007 0.000 1.097 205 I CA 1.291 62.566 61.300 -0.042 0.000 1.363 205 I CB -0.232 37.752 38.000 -0.026 0.000 1.051 205 I HN 0.038 nan 8.210 nan 0.000 0.413 206 K N 0.932 121.335 120.400 0.005 0.000 2.103 206 K HA -0.186 4.134 4.320 0.001 0.000 0.207 206 K C 2.078 178.696 176.600 0.030 0.000 1.048 206 K CA 1.340 57.639 56.287 0.019 0.000 0.930 206 K CB -0.109 32.404 32.500 0.021 0.000 0.716 206 K HN 0.289 nan 8.250 nan 0.000 0.444 207 K N 0.653 121.067 120.400 0.023 0.000 2.063 207 K HA -0.126 4.195 4.320 0.001 0.000 0.208 207 K C 2.077 178.717 176.600 0.066 0.000 1.048 207 K CA 1.425 57.733 56.287 0.036 0.000 0.928 207 K CB -0.206 32.300 32.500 0.010 0.000 0.713 207 K HN 0.131 nan 8.250 nan 0.000 0.442 208 I N 0.984 121.579 120.570 0.040 0.000 2.179 208 I HA -0.275 3.895 4.170 0.001 0.000 0.242 208 I C 2.272 178.461 176.117 0.120 0.000 1.088 208 I CA 1.206 62.558 61.300 0.087 0.000 1.357 208 I CB -0.375 37.638 38.000 0.023 0.000 1.051 208 I HN 0.092 nan 8.210 nan 0.000 0.409 209 I N 0.723 121.332 120.570 0.066 0.000 2.118 209 I HA -0.329 3.841 4.170 0.001 0.000 0.241 209 I C 2.814 178.966 176.117 0.059 0.000 1.070 209 I CA 1.651 62.981 61.300 0.050 0.000 1.327 209 I CB -0.474 37.544 38.000 0.030 0.000 1.034 209 I HN 0.170 nan 8.210 nan 0.000 0.405 210 R N -0.010 120.534 120.500 0.074 0.000 2.073 210 R HA -0.206 4.134 4.340 0.001 0.000 0.234 210 R C 2.397 178.763 176.300 0.110 0.000 1.134 210 R CA 1.767 57.913 56.100 0.076 0.000 0.952 210 R CB -0.801 29.545 30.300 0.076 0.000 0.850 210 R HN 0.245 nan 8.270 nan 0.000 0.433 211 F N 1.748 121.698 119.950 0.000 0.000 2.120 211 F HA -0.139 4.389 4.527 0.001 0.000 0.300 211 F C 1.668 177.468 175.800 0.000 0.000 1.095 211 F CA 1.430 59.431 58.000 0.002 0.000 1.249 211 F CB -0.096 38.906 39.000 0.003 0.000 0.995 211 F HN -0.087 nan 8.300 nan 0.000 0.480 212 L N 0.174 121.376 121.223 -0.035 0.000 2.612 212 L HA 0.050 4.391 4.340 0.001 0.000 0.230 212 L C 0.287 177.095 176.870 -0.103 0.000 1.140 212 L CA 0.360 55.121 54.840 -0.133 0.000 0.896 212 L CB -0.814 41.233 42.059 -0.020 0.000 1.065 212 L HN 0.146 nan 8.230 nan 0.000 0.447 213 E N 0.342 120.496 120.200 -0.077 0.000 2.297 213 E HA -0.186 4.164 4.350 0.001 0.000 0.228 213 E C -0.365 176.216 176.600 -0.031 0.000 1.213 213 E CA 0.472 56.841 56.400 -0.052 0.000 0.712 213 E CB -0.786 28.869 29.700 -0.074 0.000 1.202 213 E HN 0.311 nan 8.360 nan 0.000 0.376 214 K N 0.867 121.258 120.400 -0.015 0.000 2.221 214 K HA 0.459 4.780 4.320 0.001 0.000 0.243 214 K C -0.055 176.545 176.600 -0.000 0.000 0.968 214 K CA -0.781 55.501 56.287 -0.008 0.000 0.846 214 K CB 1.203 33.700 32.500 -0.005 0.000 1.141 214 K HN 0.077 nan 8.250 nan 0.000 0.434 215 N N 2.542 121.241 118.700 -0.001 0.000 2.448 215 N HA 0.392 5.133 4.740 0.001 0.000 0.279 215 N C -0.841 174.670 175.510 0.002 0.000 1.025 215 N CA -0.520 52.532 53.050 0.003 0.000 0.898 215 N CB 1.777 40.265 38.487 0.002 0.000 1.303 215 N HN 0.268 nan 8.380 nan 0.000 0.495 216 L N 1.824 123.050 121.223 0.005 0.000 2.365 216 L HA 0.381 4.722 4.340 0.001 0.000 0.273 216 L C 0.287 177.161 176.870 0.007 0.000 1.000 216 L CA -1.127 53.715 54.840 0.004 0.000 0.819 216 L CB 1.606 43.668 42.059 0.005 0.000 1.284 216 L HN 0.543 nan 8.230 nan 0.000 0.418 217 N N -0.005 118.698 118.700 0.005 0.000 2.294 217 N HA 0.013 4.753 4.740 0.001 0.000 0.248 217 N C 0.165 175.680 175.510 0.010 0.000 1.300 217 N CA -0.316 52.737 53.050 0.006 0.000 0.925 217 N CB 0.480 38.970 38.487 0.004 0.000 1.188 217 N HN 0.519 nan 8.380 nan 0.000 0.512 218 D N -1.411 118.995 120.400 0.010 0.000 2.219 218 D HA -0.126 4.514 4.640 0.001 0.000 0.205 218 D C 1.322 177.631 176.300 0.015 0.000 0.970 218 D CA 0.891 54.899 54.000 0.014 0.000 0.851 218 D CB 0.067 40.875 40.800 0.013 0.000 0.943 218 D HN 0.757 nan 8.370 nan 0.000 0.488 219 E N 0.088 120.294 120.200 0.010 0.000 2.072 219 E HA -0.123 4.228 4.350 0.001 0.000 0.190 219 E C 1.958 178.567 176.600 0.013 0.000 0.982 219 E CA 0.594 56.999 56.400 0.009 0.000 0.803 219 E CB 0.066 29.768 29.700 0.003 0.000 0.755 219 E HN 0.283 nan 8.360 nan 0.000 0.453 220 I N 0.861 121.437 120.570 0.010 0.000 2.226 220 I HA -0.248 3.923 4.170 0.001 0.000 0.245 220 I C 2.507 178.638 176.117 0.022 0.000 1.100 220 I CA 0.420 61.726 61.300 0.010 0.000 1.374 220 I CB -0.173 37.828 38.000 0.002 0.000 1.057 220 I HN 0.235 nan 8.210 nan 0.000 0.413 221 L N 0.914 122.152 121.223 0.025 0.000 2.012 221 L HA -0.263 4.077 4.340 0.001 0.000 0.210 221 L C 1.940 178.842 176.870 0.053 0.000 1.073 221 L CA 2.070 56.931 54.840 0.035 0.000 0.748 221 L CB -0.769 41.307 42.059 0.029 0.000 0.891 221 L HN 0.166 nan 8.230 nan 0.000 0.431 222 D N -0.693 119.737 120.400 0.050 0.000 2.123 222 D HA -0.227 4.413 4.640 0.001 0.000 0.196 222 D C 2.316 178.676 176.300 0.101 0.000 0.992 222 D CA 1.316 55.354 54.000 0.065 0.000 0.833 222 D CB -0.174 40.649 40.800 0.039 0.000 0.954 222 D HN 0.338 nan 8.370 nan 0.000 0.455 223 R N 0.405 120.955 120.500 0.083 0.000 2.081 223 R HA -0.085 4.255 4.340 0.001 0.000 0.235 223 R C 2.359 178.750 176.300 0.151 0.000 1.131 223 R CA 0.903 57.071 56.100 0.114 0.000 0.960 223 R CB -0.244 30.088 30.300 0.053 0.000 0.856 223 R HN 0.195 nan 8.270 nan 0.000 0.436 224 I N 0.519 121.153 120.570 0.107 0.000 2.226 224 I HA -0.290 3.880 4.170 0.001 0.000 0.245 224 I C 2.262 178.482 176.117 0.173 0.000 1.100 224 I CA 1.269 62.645 61.300 0.127 0.000 1.374 224 I CB -0.283 37.763 38.000 0.078 0.000 1.057 224 I HN 0.209 nan 8.210 nan 0.000 0.413 225 I N 0.240 120.901 120.570 0.152 0.000 2.208 225 I HA -0.350 3.821 4.170 0.001 0.000 0.245 225 I C 2.715 178.951 176.117 0.197 0.000 1.097 225 I CA 1.675 63.074 61.300 0.166 0.000 1.363 225 I CB -0.558 37.523 38.000 0.135 0.000 1.051 225 I HN 0.290 nan 8.210 nan 0.000 0.413 226 H N -0.035 119.106 119.070 0.118 0.000 2.326 226 H HA -0.240 4.317 4.556 0.001 0.000 0.301 226 H C 2.325 177.727 175.328 0.123 0.000 1.081 226 H CA 2.177 58.289 56.048 0.105 0.000 1.334 226 H CB -0.239 29.572 29.762 0.082 0.000 1.385 226 H HN 0.367 nan 8.280 nan 0.000 0.504 227 H N -0.626 118.416 119.070 -0.047 0.000 2.422 227 H HA -0.082 4.474 4.556 0.001 0.000 0.298 227 H C 1.637 176.939 175.328 -0.043 0.000 1.098 227 H CA 2.157 58.160 56.048 -0.076 0.000 1.315 227 H CB -0.118 29.654 29.762 0.016 0.000 1.382 227 H HN 0.494 nan 8.280 nan 0.000 0.523 228 T N -1.702 112.880 114.554 0.048 0.000 3.145 228 T HA 0.168 4.518 4.350 0.001 0.000 0.255 228 T C 0.607 175.403 174.700 0.161 0.000 1.039 228 T CA -0.017 62.158 62.100 0.125 0.000 0.928 228 T CB -0.420 68.642 68.868 0.324 0.000 1.029 228 T HN 0.373 nan 8.240 nan 0.000 0.554 229 S N 0.483 116.198 115.700 0.025 0.000 2.585 229 S HA 0.335 4.805 4.470 0.001 0.000 0.273 229 S C 0.790 175.329 174.600 -0.103 0.000 1.339 229 S CA -0.836 57.367 58.200 0.006 0.000 1.028 229 S CB 0.366 63.568 63.200 0.003 0.000 0.906 229 S HN 0.221 nan 8.310 nan 0.000 0.528 230 F N 1.856 121.651 119.950 -0.258 0.000 2.095 230 F HA -0.102 4.426 4.527 0.001 0.000 0.298 230 F C 2.347 178.048 175.800 -0.165 0.000 1.104 230 F CA 2.099 59.936 58.000 -0.272 0.000 1.232 230 F CB -0.376 38.460 39.000 -0.274 0.000 0.987 230 F HN 0.677 nan 8.300 nan 0.000 0.475 231 E N 0.064 120.228 120.200 -0.059 0.000 2.110 231 E HA -0.157 4.194 4.350 0.001 0.000 0.193 231 E C 2.522 178.993 176.600 -0.215 0.000 0.988 231 E CA 1.434 57.761 56.400 -0.122 0.000 0.804 231 E CB -0.838 28.862 29.700 -0.000 0.000 0.745 231 E HN 0.379 nan 8.360 nan 0.000 0.458 232 V N 1.311 121.087 119.914 -0.230 0.000 2.283 232 V HA -0.209 3.911 4.120 0.001 0.000 0.243 232 V C 2.488 178.411 176.094 -0.284 0.000 1.039 232 V CA 1.538 63.681 62.300 -0.262 0.000 1.016 232 V CB -0.459 31.148 31.823 -0.359 0.000 0.650 232 V HN 0.208 nan 8.190 nan 0.000 0.449 233 M N 0.404 119.813 119.600 -0.317 0.000 2.149 233 M HA -0.242 4.238 4.480 0.001 0.000 0.261 233 M C 2.279 178.404 176.300 -0.292 0.000 1.064 233 M CA 2.189 57.315 55.300 -0.291 0.000 1.102 233 M CB -0.537 31.922 32.600 -0.235 0.000 1.369 233 M HN 0.472 nan 8.290 nan 0.000 0.408 234 K N -0.430 119.696 120.400 -0.457 0.000 2.147 234 K HA -0.164 4.156 4.320 0.001 0.000 0.205 234 K C 0.735 177.199 176.600 -0.226 0.000 1.049 234 K CA 1.729 57.752 56.287 -0.439 0.000 0.936 234 K CB -0.258 31.766 32.500 -0.793 0.000 0.722 234 K HN 0.238 nan 8.250 nan 0.000 0.446 235 D N 0.708 120.987 120.400 -0.202 0.000 2.339 235 D HA -0.033 4.607 4.640 0.001 0.000 0.217 235 D C -0.249 175.987 176.300 -0.108 0.000 1.050 235 D CA 0.262 54.186 54.000 -0.127 0.000 0.856 235 D CB -0.135 40.602 40.800 -0.104 0.000 0.922 235 D HN 0.202 nan 8.370 nan 0.000 0.518 236 N N 2.067 120.689 118.700 -0.131 0.000 2.415 236 N HA 0.045 4.786 4.740 0.001 0.000 0.246 236 N C -1.824 173.635 175.510 -0.085 0.000 1.078 236 N CA -1.665 51.315 53.050 -0.117 0.000 0.942 236 N CB 1.575 39.964 38.487 -0.164 0.000 1.140 236 N HN -0.103 nan 8.380 nan 0.000 0.501 237 P HA -0.022 nan 4.420 nan 0.000 0.237 237 P C 1.006 178.332 177.300 0.043 0.000 1.178 237 P CA 0.637 63.740 63.100 0.005 0.000 0.766 237 P CB 0.386 32.107 31.700 0.035 0.000 0.876 238 L N -0.602 120.555 121.223 -0.109 0.000 2.418 238 L HA 0.019 4.359 4.340 0.001 0.000 0.218 238 L C 2.155 178.925 176.870 -0.167 0.000 1.125 238 L CA 0.743 55.452 54.840 -0.218 0.000 0.835 238 L CB -0.341 41.491 42.059 -0.378 0.000 0.953 238 L HN -0.068 nan 8.230 nan 0.000 0.454 239 V N -4.270 115.560 119.914 -0.139 0.000 3.562 239 V HA 0.156 4.277 4.120 0.001 0.000 0.270 239 V C 1.413 177.432 176.094 -0.124 0.000 1.418 239 V CA 0.346 62.546 62.300 -0.166 0.000 1.033 239 V CB -0.183 31.584 31.823 -0.092 0.000 0.820 239 V HN 0.429 nan 8.190 nan 0.000 0.441 240 N N -0.434 118.243 118.700 -0.038 0.000 2.449 240 N HA -0.021 4.720 4.740 0.001 0.000 0.191 240 N C 0.582 176.218 175.510 0.210 0.000 1.161 240 N CA 0.157 53.263 53.050 0.093 0.000 0.863 240 N CB -0.793 37.719 38.487 0.041 0.000 0.980 240 N HN 0.604 nan 8.380 nan 0.000 0.458 241 Y N -1.296 119.032 120.300 0.046 0.000 4.798 241 Y HA -0.317 4.233 4.550 0.001 0.000 0.237 241 Y C 1.526 177.518 175.900 0.153 0.000 1.017 241 Y CA 1.151 59.309 58.100 0.097 0.000 2.010 241 Y CB -2.532 35.798 38.460 -0.217 0.000 1.582 241 Y HN 0.463 nan 8.280 nan 0.000 0.621 242 T N -2.996 111.595 114.554 0.061 0.000 3.118 242 T HA -0.145 4.206 4.350 0.001 0.000 0.260 242 T C 1.500 176.192 174.700 -0.014 0.000 1.139 242 T CA 1.266 63.274 62.100 -0.152 0.000 1.085 242 T CB -0.371 68.348 68.868 -0.248 0.000 0.934 242 T HN 0.720 nan 8.240 nan 0.000 0.518 243 H N 0.755 119.760 119.070 -0.109 0.000 2.555 243 H HA 0.267 4.823 4.556 0.001 0.000 0.269 243 H C 0.604 175.816 175.328 -0.194 0.000 0.988 243 H CA -0.191 55.693 56.048 -0.273 0.000 1.178 243 H CB -0.572 28.738 29.762 -0.754 0.000 1.373 243 H HN 0.357 nan 8.280 nan 0.000 0.588 244 L N 2.456 123.384 121.223 -0.493 0.000 2.395 244 L HA 0.258 4.599 4.340 0.001 0.000 0.269 244 L C -1.834 174.968 176.870 -0.113 0.000 1.133 244 L CA -1.998 52.639 54.840 -0.339 0.000 0.812 244 L CB 0.605 42.566 42.059 -0.163 0.000 1.125 244 L HN 0.053 nan 8.230 nan 0.000 0.452 245 P HA -0.047 nan 4.420 nan 0.000 0.266 245 P C 0.737 178.035 177.300 -0.003 0.000 1.193 245 P CA 0.017 63.097 63.100 -0.034 0.000 0.770 245 P CB 0.422 32.107 31.700 -0.024 0.000 0.836 246 T N -2.089 112.471 114.554 0.010 0.000 3.007 246 T HA -0.136 4.214 4.350 0.001 0.000 0.270 246 T C 1.678 176.381 174.700 0.005 0.000 1.107 246 T CA 1.645 63.761 62.100 0.026 0.000 1.118 246 T CB -1.000 67.888 68.868 0.032 0.000 0.889 246 T HN 0.327 nan 8.240 nan 0.000 0.506 247 T N 0.513 115.066 114.554 -0.002 0.000 3.007 247 T HA 0.054 4.405 4.350 0.001 0.000 0.270 247 T C 1.652 176.342 174.700 -0.017 0.000 1.107 247 T CA 0.844 62.939 62.100 -0.008 0.000 1.118 247 T CB -0.392 68.474 68.868 -0.003 0.000 0.889 247 T HN 0.347 nan 8.240 nan 0.000 0.506 248 V N 0.106 120.011 119.914 -0.016 0.000 2.492 248 V HA 0.374 4.494 4.120 0.001 0.000 0.241 248 V C 0.925 176.978 176.094 -0.067 0.000 1.041 248 V CA 0.795 63.081 62.300 -0.023 0.000 1.057 248 V CB 0.016 31.843 31.823 0.007 0.000 0.711 248 V HN 0.360 nan 8.190 nan 0.000 0.468 249 M N 0.937 120.504 119.600 -0.055 0.000 2.151 249 M HA 0.380 4.861 4.480 0.001 0.000 0.290 249 M C -1.655 174.604 176.300 -0.069 0.000 0.965 249 M CA -0.336 54.886 55.300 -0.129 0.000 0.930 249 M CB 2.302 34.814 32.600 -0.147 0.000 1.560 249 M HN 0.027 nan 8.290 nan 0.000 0.438 250 D N 1.588 121.926 120.400 -0.104 0.000 2.473 250 D HA 0.246 4.886 4.640 0.001 0.000 0.226 250 D C 0.518 176.810 176.300 -0.014 0.000 1.089 250 D CA -0.156 53.840 54.000 -0.006 0.000 0.883 250 D CB 0.545 41.339 40.800 -0.010 0.000 1.029 250 D HN 0.523 nan 8.370 nan 0.000 0.517 251 H N 0.670 119.760 119.070 0.034 0.000 2.561 251 H HA -0.053 4.503 4.556 0.001 0.000 0.278 251 H C 2.102 177.455 175.328 0.042 0.000 1.014 251 H CA 1.231 57.312 56.048 0.056 0.000 1.211 251 H CB 0.232 30.044 29.762 0.082 0.000 1.365 251 H HN 0.365 nan 8.280 nan 0.000 0.594 252 S N 0.132 115.910 115.700 0.129 0.000 2.447 252 S HA -0.112 4.358 4.470 0.001 0.000 0.233 252 S C 1.757 176.392 174.600 0.059 0.000 1.006 252 S CA 0.627 58.876 58.200 0.082 0.000 0.957 252 S CB 0.179 63.414 63.200 0.060 0.000 0.773 252 S HN 0.199 nan 8.310 nan 0.000 0.507 253 K N 0.872 121.295 120.400 0.038 0.000 2.128 253 K HA 0.302 4.622 4.320 0.001 0.000 0.202 253 K C 0.639 177.254 176.600 0.024 0.000 1.050 253 K CA 0.480 56.780 56.287 0.021 0.000 0.966 253 K CB -0.280 32.213 32.500 -0.012 0.000 0.759 253 K HN 0.378 nan 8.250 nan 0.000 0.454 254 S N 0.730 116.438 115.700 0.012 0.000 2.584 254 S HA 0.350 4.821 4.470 0.001 0.000 0.280 254 S C -2.960 171.670 174.600 0.050 0.000 1.162 254 S CA -1.259 56.957 58.200 0.027 0.000 0.951 254 S CB 1.560 64.771 63.200 0.018 0.000 1.108 254 S HN -0.231 nan 8.310 nan 0.000 0.464 255 P HA 0.201 nan 4.420 nan 0.000 0.268 255 P C 0.499 177.945 177.300 0.243 0.000 1.205 255 P CA -0.300 62.949 63.100 0.249 0.000 0.771 255 P CB 0.203 32.028 31.700 0.207 0.000 0.858 256 F N 2.725 122.843 119.950 0.280 0.000 2.069 256 F HA -0.103 4.424 4.527 0.001 0.000 0.298 256 F C 1.170 177.108 175.800 0.229 0.000 1.113 256 F CA 1.428 59.566 58.000 0.230 0.000 1.214 256 F CB -0.007 39.188 39.000 0.324 0.000 0.978 256 F HN 0.135 nan 8.300 nan 0.000 0.474 257 M N 2.084 121.956 119.600 0.453 0.000 2.821 257 M HA 0.086 4.567 4.480 0.001 0.000 0.305 257 M C 1.159 177.673 176.300 0.357 0.000 1.466 257 M CA 0.518 56.015 55.300 0.329 0.000 1.526 257 M CB 0.109 32.752 32.600 0.071 0.000 1.321 257 M HN 0.349 nan 8.290 nan 0.000 0.492 258 R N 1.958 122.609 120.500 0.253 0.000 2.048 258 R HA 0.033 4.373 4.340 0.001 0.000 0.221 258 R C 1.407 177.764 176.300 0.096 0.000 1.174 258 R CA 0.945 57.111 56.100 0.110 0.000 0.971 258 R CB 0.605 30.861 30.300 -0.073 0.000 0.863 258 R HN 0.389 nan 8.270 nan 0.000 0.439 259 K N -2.340 117.991 120.400 -0.116 0.000 2.665 259 K HA 0.175 4.495 4.320 0.001 0.000 0.197 259 K C 0.370 176.400 176.600 -0.950 0.000 1.463 259 K CA 0.825 56.898 56.287 -0.357 0.000 1.107 259 K CB 1.169 33.521 32.500 -0.247 0.000 1.584 259 K HN 0.396 nan 8.250 nan 0.000 0.558 260 G N 2.641 110.970 108.800 -0.785 0.000 2.246 260 G HA2 -0.227 3.733 3.960 0.001 0.000 0.273 260 G HA3 -0.227 3.733 3.960 0.001 0.000 0.273 260 G C -0.006 174.608 174.900 -0.478 0.000 1.055 260 G CA 1.189 45.770 45.100 -0.865 0.000 0.851 260 G HN 0.264 nan 8.290 nan 0.000 0.500 261 T N -0.640 113.776 114.554 -0.229 0.000 2.916 261 T HA 0.785 5.135 4.350 0.001 0.000 0.292 261 T C 0.159 174.912 174.700 0.087 0.000 1.064 261 T CA 0.386 62.435 62.100 -0.086 0.000 1.011 261 T CB 1.683 70.455 68.868 -0.161 0.000 1.152 261 T HN 1.400 nan 8.240 nan 0.000 0.510 262 A N 0.311 123.210 122.820 0.133 0.000 2.290 262 A HA 0.680 5.000 4.320 0.001 0.000 0.310 262 A C 1.138 178.765 177.584 0.071 0.000 1.202 262 A CA 0.278 52.411 52.037 0.161 0.000 0.837 262 A CB -0.091 19.040 19.000 0.218 0.000 1.139 262 A HN 1.546 nan 8.150 nan 0.000 0.509 263 G N 2.119 110.983 108.800 0.107 0.000 2.184 263 G HA2 -0.227 3.734 3.960 0.001 0.000 0.206 263 G HA3 -0.227 3.734 3.960 0.001 0.000 0.206 263 G C 0.569 175.282 174.900 -0.312 0.000 0.995 263 G CA 0.752 45.802 45.100 -0.083 0.000 0.651 263 G HN 0.838 nan 8.290 nan 0.000 0.511 264 D N 0.285 120.615 120.400 -0.116 0.000 2.310 264 D HA -0.058 4.582 4.640 0.001 0.000 0.212 264 D C 2.295 178.571 176.300 -0.040 0.000 0.965 264 D CA 1.564 55.503 54.000 -0.102 0.000 0.879 264 D CB -0.276 40.500 40.800 -0.039 0.000 0.921 264 D HN 0.703 nan 8.370 nan 0.000 0.510 265 W N 0.909 122.144 121.300 -0.109 0.000 2.392 265 W HA -0.094 4.567 4.660 0.000 0.000 0.279 265 W C 1.129 177.604 176.519 -0.073 0.000 1.225 265 W CA 0.359 57.634 57.345 -0.118 0.000 1.233 265 W CB -0.727 28.456 29.460 -0.462 0.000 1.122 265 W HN -0.016 nan 8.180 nan 0.000 0.561 266 K N 1.110 120.898 120.400 -1.020 0.000 2.283 266 K HA -0.116 4.204 4.320 0.001 0.000 0.202 266 K C 1.374 177.715 176.600 -0.432 0.000 1.048 266 K CA 1.548 57.242 56.287 -0.988 0.000 0.948 266 K CB -0.358 31.444 32.500 -1.164 0.000 0.742 266 K HN 0.271 nan 8.250 nan 0.000 0.458 267 N N -0.638 117.831 118.700 -0.386 0.000 2.512 267 N HA -0.086 4.655 4.740 0.001 0.000 0.183 267 N C 0.611 175.684 175.510 -0.728 0.000 1.073 267 N CA 0.769 53.489 53.050 -0.549 0.000 0.911 267 N CB 0.179 38.255 38.487 -0.685 0.000 0.964 267 N HN 0.233 nan 8.380 nan 0.000 0.447 268 Y N -1.368 118.828 120.300 -0.174 0.000 2.701 268 Y HA 0.286 4.837 4.550 0.001 0.000 0.275 268 Y C 0.035 175.915 175.900 -0.033 0.000 1.133 268 Y CA -0.677 57.225 58.100 -0.329 0.000 1.241 268 Y CB 0.043 38.004 38.460 -0.831 0.000 1.389 268 Y HN -0.154 nan 8.280 nan 0.000 0.486 269 F N 2.604 122.658 119.950 0.174 0.000 2.538 269 F HA 0.181 4.709 4.527 0.001 0.000 0.371 269 F C 1.186 177.113 175.800 0.213 0.000 1.087 269 F CA -0.857 57.367 58.000 0.373 0.000 1.250 269 F CB 0.256 39.513 39.000 0.428 0.000 1.110 269 F HN -0.086 nan 8.300 nan 0.000 0.570 270 T N -0.126 114.630 114.554 0.337 0.000 2.828 270 T HA 0.247 4.597 4.350 0.001 0.000 0.290 270 T C 1.219 176.056 174.700 0.228 0.000 1.019 270 T CA -0.911 61.314 62.100 0.208 0.000 1.031 270 T CB 1.084 70.038 68.868 0.143 0.000 1.001 270 T HN 0.307 nan 8.240 nan 0.000 0.531 271 V N 1.715 121.721 119.914 0.154 0.000 2.407 271 V HA -0.133 3.987 4.120 0.001 0.000 0.248 271 V C 3.036 179.218 176.094 0.146 0.000 1.055 271 V CA 2.222 64.611 62.300 0.147 0.000 1.049 271 V CB -1.675 30.203 31.823 0.090 0.000 0.662 271 V HN 1.078 nan 8.190 nan 0.000 0.455 272 A N -0.829 122.061 122.820 0.116 0.000 1.898 272 A HA -0.269 4.052 4.320 0.001 0.000 0.216 272 A C 2.195 179.850 177.584 0.119 0.000 1.181 272 A CA 1.810 53.905 52.037 0.098 0.000 0.620 272 A CB -0.467 18.571 19.000 0.063 0.000 0.819 272 A HN 0.592 nan 8.150 nan 0.000 0.442 273 Q N -0.787 119.089 119.800 0.127 0.000 2.096 273 Q HA -0.229 4.111 4.340 0.001 0.000 0.204 273 Q C 2.122 178.292 176.000 0.283 0.000 0.982 273 Q CA 1.603 57.477 55.803 0.120 0.000 0.850 273 Q CB -0.262 28.487 28.738 0.018 0.000 0.901 273 Q HN 0.703 nan 8.270 nan 0.000 0.422 274 N N 0.706 119.639 118.700 0.388 0.000 2.120 274 N HA -0.181 4.559 4.740 0.001 0.000 0.188 274 N C 1.320 177.006 175.510 0.294 0.000 1.024 274 N CA 1.411 54.721 53.050 0.433 0.000 0.852 274 N CB 0.078 38.794 38.487 0.382 0.000 1.003 274 N HN 0.246 nan 8.380 nan 0.000 0.424 275 E N 0.056 120.384 120.200 0.212 0.000 2.077 275 E HA -0.179 4.171 4.350 0.001 0.000 0.193 275 E C 1.808 178.505 176.600 0.162 0.000 0.989 275 E CA 0.828 57.322 56.400 0.157 0.000 0.800 275 E CB -0.046 29.721 29.700 0.111 0.000 0.746 275 E HN 0.346 nan 8.360 nan 0.000 0.452 276 K N 0.514 121.013 120.400 0.165 0.000 2.025 276 K HA -0.167 4.154 4.320 0.001 0.000 0.207 276 K C 2.046 178.756 176.600 0.183 0.000 1.049 276 K CA 1.047 57.413 56.287 0.132 0.000 0.933 276 K CB -0.216 32.340 32.500 0.093 0.000 0.714 276 K HN 0.069 nan 8.250 nan 0.000 0.438 277 F N 2.310 122.334 119.950 0.123 0.000 2.069 277 F HA -0.271 4.256 4.527 0.001 0.000 0.298 277 F C 1.824 177.723 175.800 0.164 0.000 1.113 277 F CA 1.893 60.001 58.000 0.180 0.000 1.214 277 F CB -0.106 39.069 39.000 0.291 0.000 0.978 277 F HN 0.149 nan 8.300 nan 0.000 0.474 278 D N 0.446 121.103 120.400 0.428 0.000 2.149 278 D HA -0.191 4.450 4.640 0.001 0.000 0.198 278 D C 2.302 178.720 176.300 0.197 0.000 0.990 278 D CA 1.395 55.560 54.000 0.275 0.000 0.839 278 D CB -0.636 40.259 40.800 0.158 0.000 0.948 278 D HN 0.405 nan 8.370 nan 0.000 0.460 279 A N 0.538 123.438 122.820 0.134 0.000 1.877 279 A HA -0.134 4.187 4.320 0.001 0.000 0.216 279 A C 2.383 179.973 177.584 0.011 0.000 1.186 279 A CA 0.957 53.033 52.037 0.067 0.000 0.620 279 A CB -0.715 18.312 19.000 0.045 0.000 0.822 279 A HN 0.192 nan 8.150 nan 0.000 0.443 280 I N -2.211 118.337 120.570 -0.036 0.000 2.179 280 I HA -0.270 3.901 4.170 0.001 0.000 0.242 280 I C 2.435 178.385 176.117 -0.279 0.000 1.088 280 I CA 1.740 62.929 61.300 -0.185 0.000 1.357 280 I CB -0.452 37.406 38.000 -0.238 0.000 1.051 280 I HN 0.505 nan 8.210 nan 0.000 0.409 281 Y N 1.533 121.690 120.300 -0.239 0.000 2.114 281 Y HA -0.338 4.212 4.550 0.001 0.000 0.282 281 Y C 2.701 178.574 175.900 -0.045 0.000 1.165 281 Y CA 2.003 60.053 58.100 -0.084 0.000 1.148 281 Y CB -0.077 38.481 38.460 0.165 0.000 0.972 281 Y HN 0.133 nan 8.280 nan 0.000 0.504 282 E N -0.541 119.766 120.200 0.178 0.000 2.077 282 E HA -0.175 4.175 4.350 0.001 0.000 0.193 282 E C 2.039 178.621 176.600 -0.030 0.000 0.989 282 E CA 1.837 58.305 56.400 0.112 0.000 0.800 282 E CB -0.233 29.533 29.700 0.110 0.000 0.746 282 E HN 0.501 nan 8.360 nan 0.000 0.452 283 T N 1.660 116.162 114.554 -0.086 0.000 2.665 283 T HA -0.160 4.190 4.350 0.001 0.000 0.268 283 T C 1.621 176.203 174.700 -0.197 0.000 1.035 283 T CA 1.445 63.465 62.100 -0.133 0.000 1.151 283 T CB -0.121 68.657 68.868 -0.150 0.000 0.862 283 T HN 0.150 nan 8.240 nan 0.000 0.438 284 E N 0.229 120.224 120.200 -0.343 0.000 2.152 284 E HA 0.050 4.400 4.350 0.001 0.000 0.192 284 E C 1.808 178.266 176.600 -0.236 0.000 0.983 284 E CA 0.858 57.022 56.400 -0.392 0.000 0.818 284 E CB -0.001 29.184 29.700 -0.859 0.000 0.758 284 E HN 0.448 nan 8.360 nan 0.000 0.467 285 M N -0.682 118.777 119.600 -0.236 0.000 2.304 285 M HA 0.090 4.570 4.480 0.001 0.000 0.281 285 M C 1.998 178.271 176.300 -0.045 0.000 1.014 285 M CA 0.327 55.534 55.300 -0.155 0.000 1.054 285 M CB -0.169 32.239 32.600 -0.320 0.000 1.551 285 M HN -0.029 nan 8.290 nan 0.000 0.548 286 S N 1.362 117.048 115.700 -0.022 0.000 2.382 286 S HA -0.119 4.352 4.470 0.001 0.000 0.228 286 S C 1.725 176.327 174.600 0.003 0.000 1.027 286 S CA 1.110 59.323 58.200 0.022 0.000 0.991 286 S CB -0.388 62.826 63.200 0.023 0.000 0.823 286 S HN 0.497 nan 8.310 nan 0.000 0.469 287 K N 1.796 122.185 120.400 -0.018 0.000 2.432 287 K HA 0.062 4.382 4.320 0.001 0.000 0.196 287 K C 1.066 177.649 176.600 -0.028 0.000 1.038 287 K CA 0.863 57.139 56.287 -0.018 0.000 0.986 287 K CB -0.185 32.303 32.500 -0.020 0.000 0.782 287 K HN 0.710 nan 8.250 nan 0.000 0.485 288 T N -2.561 111.961 114.554 -0.053 0.000 2.847 288 T HA 0.382 4.732 4.350 0.001 0.000 0.279 288 T C 0.942 175.548 174.700 -0.157 0.000 0.984 288 T CA -0.635 61.397 62.100 -0.114 0.000 0.988 288 T CB 1.754 70.521 68.868 -0.170 0.000 1.040 288 T HN 0.027 nan 8.240 nan 0.000 0.528 289 A N 0.957 123.605 122.820 -0.287 0.000 2.307 289 A HA 0.420 4.740 4.320 0.001 0.000 0.218 289 A C 0.767 178.021 177.584 -0.550 0.000 1.228 289 A CA -0.425 51.444 52.037 -0.280 0.000 0.857 289 A CB -0.749 18.216 19.000 -0.060 0.000 0.897 289 A HN 0.765 nan 8.150 nan 0.000 0.495 290 L N 0.672 121.501 121.223 -0.656 0.000 2.416 290 L HA 0.200 4.541 4.340 0.001 0.000 0.272 290 L C -0.001 176.818 176.870 -0.084 0.000 1.161 290 L CA 0.033 54.581 54.840 -0.486 0.000 0.845 290 L CB 0.668 42.604 42.059 -0.205 0.000 1.119 290 L HN 0.222 nan 8.230 nan 0.000 0.464 291 Q N 4.183 123.924 119.800 -0.099 0.000 2.891 291 Q HA 0.366 4.707 4.340 0.001 0.000 0.242 291 Q C -1.081 174.787 176.000 -0.219 0.000 0.959 291 Q CA -0.164 55.604 55.803 -0.058 0.000 0.707 291 Q CB 1.164 29.847 28.738 -0.091 0.000 1.283 291 Q HN 0.362 nan 8.270 nan 0.000 0.480 292 F N 0.777 120.774 119.950 0.079 0.000 2.389 292 F HA 0.381 4.908 4.527 0.000 0.000 0.337 292 F C 1.220 176.993 175.800 -0.046 0.000 1.112 292 F CA -0.249 57.774 58.000 0.038 0.000 1.192 292 F CB 1.028 40.199 39.000 0.284 0.000 1.185 292 F HN -0.005 nan 8.300 nan 0.000 0.552 293 R N 0.427 120.983 120.500 0.093 0.000 2.407 293 R HA 0.256 4.597 4.340 0.001 0.000 0.303 293 R C 0.581 176.943 176.300 0.103 0.000 0.981 293 R CA -0.076 56.061 56.100 0.063 0.000 0.905 293 R CB 1.405 31.721 30.300 0.027 0.000 1.099 293 R HN 0.806 nan 8.270 nan 0.000 0.459 294 T N -1.319 113.268 114.554 0.055 0.000 3.069 294 T HA 0.088 4.438 4.350 0.001 0.000 0.252 294 T C 0.186 175.061 174.700 0.291 0.000 1.053 294 T CA -0.127 62.012 62.100 0.065 0.000 0.964 294 T CB -0.033 68.724 68.868 -0.186 0.000 1.005 294 T HN 0.751 nan 8.240 nan 0.000 0.532 295 E N 0.729 121.034 120.200 0.174 0.000 2.423 295 E HA 0.633 4.983 4.350 0.001 0.000 0.280 295 E C -0.953 175.697 176.600 0.083 0.000 1.030 295 E CA -1.425 55.050 56.400 0.125 0.000 0.812 295 E CB 1.352 31.096 29.700 0.073 0.000 1.313 295 E HN 0.347 nan 8.360 nan 0.000 0.456 296 I N 0.000 120.607 120.570 0.061 0.000 2.984 296 I HA 0.000 4.170 4.170 0.001 0.000 0.288 296 I CA 0.000 61.329 61.300 0.048 0.000 1.566 296 I CB 0.000 38.038 38.000 0.063 0.000 1.214 296 I HN 0.000 nan 8.210 nan 0.000 0.494