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 1nfi_1_A DATA FIRST_RESID 20 DATA SEQUENCE YVEIIEQPKQ RGMRFRYKCE GRSAGSIPGE RSTDTTKTHP TIKINGYTGP DATA SEQUENCE GTVRISLVTK DPPHRPHPHE LVGKDCRDGF YEAELCPDRC IHSFQNLGIQ DATA SEQUENCE CVKKRDLEQA ISQRIQTNNN PFQVPIEEQR GDYDLNAVRL CFQVTVRDPS DATA SEQUENCE GRPLRLPPVL PHPIFDNRAP NTAELKICRV NRNSGSCLGG DEIFLLCDKV DATA SEQUENCE QKEDIEVYFT GPGWEARGSF SQADVHRQVA IVFRTPPYAD PSLQAPVRVS DATA SEQUENCE MQLRRPSDRE LSEPMEFQYL PDTDDRHRIE EKRKRTYETF KSIMK 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 20 Y HA 0.000 nan 4.550 nan 0.000 0.201 20 Y C 0.000 175.909 175.900 0.014 0.000 1.272 20 Y CA 0.000 58.108 58.100 0.014 0.000 1.940 20 Y CB 0.000 38.470 38.460 0.017 0.000 1.050 21 V N 1.959 122.067 119.914 0.323 0.000 2.628 21 V HA 0.767 4.889 4.120 0.002 0.000 0.306 21 V C -0.603 175.540 176.094 0.083 0.000 1.045 21 V CA -0.028 62.376 62.300 0.174 0.000 0.905 21 V CB 1.551 33.419 31.823 0.075 0.000 0.997 21 V HN 1.056 nan 8.190 nan 0.000 0.436 22 E N 6.129 126.356 120.200 0.045 0.000 2.396 22 E HA 0.667 5.018 4.350 0.002 0.000 0.251 22 E C -1.230 175.299 176.600 -0.118 0.000 0.949 22 E CA -1.058 55.323 56.400 -0.032 0.000 0.834 22 E CB 2.338 32.049 29.700 0.019 0.000 1.309 22 E HN 0.561 nan 8.360 nan 0.000 0.405 23 I N 1.189 121.683 120.570 -0.128 0.000 2.436 23 I HA 0.265 4.436 4.170 0.002 0.000 0.289 23 I C 0.319 176.371 176.117 -0.107 0.000 1.010 23 I CA -0.573 60.610 61.300 -0.196 0.000 1.098 23 I CB 1.550 39.412 38.000 -0.229 0.000 1.266 23 I HN 0.616 nan 8.210 nan 0.000 0.434 24 I N 2.965 123.485 120.570 -0.085 0.000 2.726 24 I HA 0.091 4.262 4.170 0.002 0.000 0.243 24 I C 0.817 176.915 176.117 -0.032 0.000 1.082 24 I CA 0.508 61.786 61.300 -0.036 0.000 1.447 24 I CB 0.238 38.230 38.000 -0.012 0.000 1.250 24 I HN 0.504 nan 8.210 nan 0.000 0.453 25 E N 2.943 123.130 120.200 -0.021 0.000 2.136 25 E HA 0.166 4.517 4.350 0.002 0.000 0.246 25 E C -0.514 176.080 176.600 -0.011 0.000 1.017 25 E CA -0.278 56.121 56.400 -0.001 0.000 0.883 25 E CB 0.401 30.122 29.700 0.034 0.000 1.199 25 E HN 0.224 nan 8.360 nan 0.000 0.447 26 Q N 2.050 121.806 119.800 -0.073 0.000 2.450 26 Q HA 0.005 4.346 4.340 0.002 0.000 0.294 26 Q C -1.958 174.038 176.000 -0.007 0.000 1.129 26 Q CA -0.567 55.164 55.803 -0.119 0.000 0.970 26 Q CB -0.165 28.362 28.738 -0.352 0.000 1.294 26 Q HN 0.293 nan 8.270 nan 0.000 0.453 27 P HA 0.077 nan 4.420 nan 0.000 0.278 27 P C -0.677 176.669 177.300 0.077 0.000 1.238 27 P CA -0.433 62.706 63.100 0.067 0.000 0.794 27 P CB 0.629 32.373 31.700 0.075 0.000 0.955 28 K N 2.765 123.207 120.400 0.070 0.000 2.319 28 K HA -0.090 4.231 4.320 0.002 0.000 0.277 28 K C 1.465 178.133 176.600 0.114 0.000 1.111 28 K CA 0.470 56.804 56.287 0.079 0.000 1.093 28 K CB -0.458 32.072 32.500 0.050 0.000 0.910 28 K HN 0.383 nan 8.250 nan 0.000 0.452 29 Q N 3.356 123.248 119.800 0.154 0.000 2.466 29 Q HA 0.015 4.356 4.340 0.002 0.000 0.210 29 Q C -0.292 175.849 176.000 0.235 0.000 0.961 29 Q CA 0.543 56.476 55.803 0.217 0.000 0.953 29 Q CB 0.279 29.185 28.738 0.281 0.000 1.011 29 Q HN 0.217 nan 8.270 nan 0.000 0.516 30 R N -0.129 120.452 120.500 0.135 0.000 2.564 30 R HA 0.427 4.768 4.340 0.002 0.000 0.284 30 R C -0.261 176.068 176.300 0.049 0.000 1.031 30 R CA -0.183 55.965 56.100 0.079 0.000 0.904 30 R CB 1.792 32.108 30.300 0.026 0.000 1.199 30 R HN 0.333 nan 8.270 nan 0.000 0.443 31 G N 1.785 110.602 108.800 0.029 0.000 2.255 31 G HA2 -0.232 3.729 3.960 0.002 0.000 0.239 31 G HA3 -0.232 3.729 3.960 0.002 0.000 0.239 31 G C -0.513 174.407 174.900 0.034 0.000 1.083 31 G CA 0.126 45.235 45.100 0.015 0.000 0.826 31 G HN 0.412 nan 8.290 nan 0.000 0.493 32 M N 0.832 120.457 119.600 0.042 0.000 2.190 32 M HA 0.629 5.111 4.480 0.002 0.000 0.312 32 M C 0.343 176.684 176.300 0.068 0.000 0.990 32 M CA -1.299 54.056 55.300 0.093 0.000 0.927 32 M CB 1.057 33.764 32.600 0.179 0.000 1.571 32 M HN 0.360 nan 8.290 nan 0.000 0.427 33 R N 4.072 124.641 120.500 0.115 0.000 2.205 33 R HA 0.355 4.696 4.340 0.002 0.000 0.342 33 R C -1.369 175.116 176.300 0.308 0.000 1.058 33 R CA -0.476 55.700 56.100 0.128 0.000 0.904 33 R CB -0.165 30.198 30.300 0.104 0.000 1.089 33 R HN 0.406 nan 8.270 nan 0.000 0.471 34 F N 3.698 123.712 119.950 0.108 0.000 2.518 34 F HA 0.079 4.608 4.527 0.003 0.000 0.375 34 F C 1.066 176.960 175.800 0.157 0.000 1.097 34 F CA -0.364 57.706 58.000 0.117 0.000 1.108 34 F CB -0.125 38.959 39.000 0.140 0.000 1.078 34 F HN 0.356 nan 8.300 nan 0.000 0.564 35 R N 2.878 123.542 120.500 0.275 0.000 2.679 35 R HA 0.050 4.391 4.340 0.002 0.000 0.268 35 R C -0.191 176.215 176.300 0.177 0.000 1.044 35 R CA 0.091 56.319 56.100 0.214 0.000 1.105 35 R CB 0.308 30.680 30.300 0.122 0.000 0.989 35 R HN 0.435 nan 8.270 nan 0.000 0.447 36 Y N 1.712 122.047 120.300 0.059 0.000 2.645 36 Y HA 0.024 4.575 4.550 0.002 0.000 0.341 36 Y C 1.831 177.733 175.900 0.002 0.000 1.234 36 Y CA -0.420 57.697 58.100 0.028 0.000 1.352 36 Y CB 0.307 38.784 38.460 0.028 0.000 1.556 36 Y HN 0.426 nan 8.280 nan 0.000 0.607 37 K N 0.391 120.892 120.400 0.168 0.000 2.173 37 K HA -0.137 4.185 4.320 0.002 0.000 0.207 37 K C 0.153 176.793 176.600 0.066 0.000 1.046 37 K CA 1.575 57.904 56.287 0.071 0.000 0.929 37 K CB -1.322 31.223 32.500 0.076 0.000 0.720 37 K HN 0.527 nan 8.250 nan 0.000 0.453 38 C N 0.069 119.429 119.300 0.098 0.000 3.171 38 C HA 0.576 5.037 4.460 0.002 0.000 0.336 38 C C -0.742 174.292 174.990 0.074 0.000 1.035 38 C CA -1.081 57.975 59.018 0.065 0.000 1.361 38 C CB 0.206 27.972 27.740 0.044 0.000 1.804 38 C HN 0.311 nan 8.230 nan 0.000 0.535 39 E N 1.571 121.817 120.200 0.076 0.000 3.351 39 E HA 0.499 4.850 4.350 0.002 0.000 0.220 39 E C 1.053 177.685 176.600 0.053 0.000 1.150 39 E CA 0.796 57.241 56.400 0.075 0.000 1.359 39 E CB -0.127 29.638 29.700 0.109 0.000 1.365 39 E HN 1.709 nan 8.360 nan 0.000 0.434 40 G N 2.744 111.568 108.800 0.039 0.000 2.248 40 G HA2 -0.290 3.671 3.960 0.002 0.000 0.252 40 G HA3 -0.290 3.671 3.960 0.002 0.000 0.252 40 G C 0.718 175.635 174.900 0.028 0.000 1.085 40 G CA 0.018 45.137 45.100 0.030 0.000 0.845 40 G HN 0.318 nan 8.290 nan 0.000 0.494 41 R N -2.105 118.411 120.500 0.026 0.000 1.706 41 R HA -0.314 4.028 4.340 0.002 0.000 0.091 41 R C 1.795 178.110 176.300 0.024 0.000 0.932 41 R CA 3.367 59.479 56.100 0.021 0.000 1.944 41 R CB -2.233 28.077 30.300 0.017 0.000 0.506 41 R HN 1.765 nan 8.270 nan 0.000 0.707 42 S N -1.544 114.173 115.700 0.028 0.000 4.163 42 S HA 0.907 5.378 4.470 0.002 0.000 0.246 42 S C 0.350 174.974 174.600 0.041 0.000 1.069 42 S CA 0.466 58.685 58.200 0.031 0.000 1.544 42 S CB 1.719 64.937 63.200 0.029 0.000 1.166 42 S HN 0.983 nan 8.310 nan 0.000 0.747 43 A N -0.150 122.697 122.820 0.044 0.000 2.457 43 A HA 0.790 5.111 4.320 0.002 0.000 0.125 43 A C 0.301 177.917 177.584 0.053 0.000 1.519 43 A CA 0.232 52.300 52.037 0.052 0.000 2.619 43 A CB -0.560 18.477 19.000 0.062 0.000 2.749 43 A HN 1.869 nan 8.150 nan 0.000 1.174 44 G N -0.875 107.962 108.800 0.062 0.000 3.085 44 G HA2 0.580 4.541 3.960 0.002 0.000 0.264 44 G HA3 0.580 4.541 3.960 0.002 0.000 0.264 44 G C -0.961 173.991 174.900 0.086 0.000 1.206 44 G CA 0.562 45.704 45.100 0.071 0.000 0.809 44 G HN 1.163 nan 8.290 nan 0.000 0.592 45 S N -0.338 115.431 115.700 0.114 0.000 2.500 45 S HA 0.487 4.959 4.470 0.002 0.000 0.301 45 S C -0.091 174.586 174.600 0.128 0.000 1.092 45 S CA -0.380 57.916 58.200 0.160 0.000 1.030 45 S CB 1.520 64.911 63.200 0.319 0.000 1.031 45 S HN 0.472 nan 8.310 nan 0.000 0.483 46 I N 5.370 126.009 120.570 0.115 0.000 2.664 46 I HA 0.091 4.262 4.170 0.002 0.000 0.284 46 I C -1.680 174.478 176.117 0.068 0.000 1.154 46 I CA -1.270 60.080 61.300 0.082 0.000 1.402 46 I CB 0.183 38.221 38.000 0.063 0.000 1.395 46 I HN 0.324 nan 8.210 nan 0.000 0.545 47 P HA 0.084 nan 4.420 nan 0.000 0.272 47 P C 0.121 177.405 177.300 -0.026 0.000 1.240 47 P CA -0.235 62.809 63.100 -0.092 0.000 0.791 47 P CB 0.747 32.401 31.700 -0.077 0.000 0.978 48 G N 0.622 109.392 108.800 -0.050 0.000 2.616 48 G HA2 0.019 3.980 3.960 0.002 0.000 0.268 48 G HA3 0.019 3.980 3.960 0.002 0.000 0.268 48 G C 0.706 175.614 174.900 0.013 0.000 1.213 48 G CA -0.141 44.963 45.100 0.007 0.000 0.926 48 G HN 0.502 nan 8.290 nan 0.000 0.523 49 E N -0.923 119.292 120.200 0.025 0.000 2.516 49 E HA -0.011 4.340 4.350 0.002 0.000 0.199 49 E C 1.452 178.072 176.600 0.033 0.000 1.069 49 E CA 0.690 57.117 56.400 0.044 0.000 0.876 49 E CB 0.022 29.754 29.700 0.054 0.000 0.843 49 E HN 0.467 nan 8.360 nan 0.000 0.530 50 R N -0.746 119.762 120.500 0.013 0.000 2.569 50 R HA 0.169 4.511 4.340 0.002 0.000 0.429 50 R C -0.434 175.858 176.300 -0.013 0.000 0.994 50 R CA -0.014 56.088 56.100 0.004 0.000 1.089 50 R CB 0.566 30.871 30.300 0.009 0.000 1.420 50 R HN -0.118 nan 8.270 nan 0.000 0.615 51 S N 1.602 117.286 115.700 -0.027 0.000 3.072 51 S HA 0.032 4.503 4.470 0.002 0.000 0.306 51 S C 0.450 175.023 174.600 -0.045 0.000 1.207 51 S CA -0.011 58.156 58.200 -0.056 0.000 1.008 51 S CB 0.169 63.306 63.200 -0.104 0.000 1.390 51 S HN 0.296 nan 8.310 nan 0.000 0.523 52 T N 2.111 116.645 114.554 -0.034 0.000 2.795 52 T HA 0.003 4.354 4.350 0.002 0.000 0.314 52 T C 1.131 175.813 174.700 -0.029 0.000 1.069 52 T CA -0.159 61.924 62.100 -0.028 0.000 1.071 52 T CB 0.514 69.369 68.868 -0.022 0.000 0.988 52 T HN 0.687 nan 8.240 nan 0.000 0.543 53 D N 0.982 121.368 120.400 -0.023 0.000 2.348 53 D HA -0.040 4.602 4.640 0.002 0.000 0.216 53 D C 1.419 177.711 176.300 -0.014 0.000 0.970 53 D CA 0.853 54.841 54.000 -0.019 0.000 0.889 53 D CB 0.180 40.971 40.800 -0.016 0.000 0.912 53 D HN 0.627 nan 8.370 nan 0.000 0.524 54 T N -0.999 113.546 114.554 -0.014 0.000 2.815 54 T HA -0.033 4.318 4.350 0.002 0.000 0.244 54 T C 1.130 175.827 174.700 -0.005 0.000 1.040 54 T CA 1.217 63.312 62.100 -0.008 0.000 1.176 54 T CB -0.126 68.736 68.868 -0.009 0.000 0.880 54 T HN 0.206 nan 8.240 nan 0.000 0.414 55 T N 2.365 116.915 114.554 -0.007 0.000 3.355 55 T HA 0.381 4.732 4.350 0.002 0.000 0.376 55 T C -0.233 174.461 174.700 -0.011 0.000 1.683 55 T CA -0.950 61.150 62.100 -0.001 0.000 1.269 55 T CB -0.517 68.352 68.868 0.002 0.000 1.158 55 T HN 0.398 nan 8.240 nan 0.000 0.703 56 K N 1.728 122.117 120.400 -0.018 0.000 2.402 56 K HA 0.193 4.515 4.320 0.002 0.000 0.279 56 K C 0.358 176.904 176.600 -0.090 0.000 1.082 56 K CA -0.213 56.030 56.287 -0.073 0.000 1.080 56 K CB -0.291 32.166 32.500 -0.072 0.000 0.899 56 K HN 0.568 nan 8.250 nan 0.000 0.469 57 T N 0.781 115.253 114.554 -0.136 0.000 2.910 57 T HA 0.445 4.797 4.350 0.002 0.000 0.279 57 T C -0.424 174.110 174.700 -0.277 0.000 0.989 57 T CA -0.703 61.368 62.100 -0.048 0.000 0.968 57 T CB 0.940 69.813 68.868 0.008 0.000 1.135 57 T HN 0.755 nan 8.240 nan 0.000 0.562 58 H N -1.183 117.909 119.070 0.037 0.000 2.941 58 H HA 0.579 5.137 4.556 0.002 0.000 0.344 58 H C -2.837 172.540 175.328 0.082 0.000 1.235 58 H CA -1.893 54.190 56.048 0.059 0.000 1.149 58 H CB 0.575 30.375 29.762 0.064 0.000 1.885 58 H HN 0.450 nan 8.280 nan 0.000 0.558 59 P HA 0.115 nan 4.420 nan 0.000 0.266 59 P C -0.869 176.599 177.300 0.280 0.000 1.195 59 P CA 0.352 63.598 63.100 0.243 0.000 0.768 59 P CB 0.531 32.411 31.700 0.301 0.000 0.838 60 T N 2.979 117.632 114.554 0.165 0.000 3.071 60 T HA 0.540 4.891 4.350 0.002 0.000 0.311 60 T C -0.023 174.684 174.700 0.012 0.000 1.042 60 T CA -0.485 61.676 62.100 0.101 0.000 1.028 60 T CB 0.407 69.298 68.868 0.039 0.000 1.068 60 T HN 0.287 nan 8.240 nan 0.000 0.451 61 I N -0.422 120.165 120.570 0.028 0.000 3.205 61 I HA 0.828 5.000 4.170 0.002 0.000 0.310 61 I C -0.562 175.567 176.117 0.019 0.000 1.089 61 I CA -1.122 60.130 61.300 -0.080 0.000 1.023 61 I CB 1.874 39.767 38.000 -0.178 0.000 1.269 61 I HN 0.415 nan 8.210 nan 0.000 0.512 62 K N 2.985 123.396 120.400 0.019 0.000 2.601 62 K HA 0.409 4.730 4.320 0.002 0.000 0.249 62 K C -1.460 175.193 176.600 0.088 0.000 0.966 62 K CA -0.667 55.669 56.287 0.081 0.000 0.827 62 K CB 1.475 34.013 32.500 0.063 0.000 1.178 62 K HN 0.565 nan 8.250 nan 0.000 0.437 63 I N 3.909 124.547 120.570 0.114 0.000 2.406 63 I HA 0.019 4.191 4.170 0.002 0.000 0.293 63 I C 0.387 176.576 176.117 0.120 0.000 1.101 63 I CA -0.082 61.286 61.300 0.113 0.000 1.334 63 I CB -0.220 37.863 38.000 0.138 0.000 1.421 63 I HN 0.570 nan 8.210 nan 0.000 0.513 64 N N 5.698 124.457 118.700 0.098 0.000 2.401 64 N HA 0.176 4.917 4.740 0.002 0.000 0.255 64 N C 0.887 176.374 175.510 -0.039 0.000 1.110 64 N CA 0.747 53.811 53.050 0.024 0.000 0.949 64 N CB 1.065 39.553 38.487 0.002 0.000 1.110 64 N HN 0.885 nan 8.380 nan 0.000 0.490 65 G N 2.848 111.646 108.800 -0.003 0.000 2.140 65 G HA2 -0.247 3.714 3.960 0.002 0.000 0.211 65 G HA3 -0.247 3.714 3.960 0.002 0.000 0.211 65 G C -0.747 174.223 174.900 0.117 0.000 1.013 65 G CA 0.254 45.356 45.100 0.003 0.000 0.705 65 G HN 0.747 nan 8.290 nan 0.000 0.508 66 Y N -0.434 119.856 120.300 -0.016 0.000 2.294 66 Y HA 0.442 4.993 4.550 0.002 0.000 0.316 66 Y C 0.143 176.059 175.900 0.027 0.000 1.265 66 Y CA -0.035 58.066 58.100 0.002 0.000 1.149 66 Y CB 0.948 39.410 38.460 0.003 0.000 1.293 66 Y HN 0.642 nan 8.280 nan 0.000 0.416 67 T N 1.731 116.004 114.554 -0.469 0.000 3.374 67 T HA 0.679 5.030 4.350 0.002 0.000 0.267 67 T C 0.287 174.754 174.700 -0.389 0.000 0.996 67 T CA 0.149 62.090 62.100 -0.264 0.000 0.977 67 T CB -0.027 68.754 68.868 -0.145 0.000 1.149 67 T HN 0.862 nan 8.240 nan 0.000 0.517 68 G N 1.451 109.769 108.800 -0.803 0.000 3.217 68 G HA2 0.736 4.697 3.960 0.002 0.000 0.213 68 G HA3 0.736 4.697 3.960 0.002 0.000 0.213 68 G C -3.098 171.945 174.900 0.239 0.000 1.294 68 G CA -2.038 42.858 45.100 -0.341 0.000 0.987 68 G HN 0.143 nan 8.290 nan 0.000 0.584 69 P HA 0.428 nan 4.420 nan 0.000 0.271 69 P C 0.164 177.619 177.300 0.260 0.000 1.220 69 P CA 0.479 63.724 63.100 0.243 0.000 0.768 69 P CB 1.362 33.153 31.700 0.151 0.000 0.848 70 G N 1.214 110.109 108.800 0.159 0.000 2.554 70 G HA2 0.623 4.585 3.960 0.002 0.000 0.306 70 G HA3 0.623 4.585 3.960 0.002 0.000 0.306 70 G C -1.679 173.247 174.900 0.042 0.000 1.320 70 G CA -0.452 44.677 45.100 0.049 0.000 0.800 70 G HN 0.335 nan 8.290 nan 0.000 0.481 71 T N -0.581 113.977 114.554 0.005 0.000 2.952 71 T HA 0.595 4.946 4.350 0.002 0.000 0.305 71 T C -1.404 173.314 174.700 0.029 0.000 1.064 71 T CA -0.400 61.712 62.100 0.019 0.000 1.008 71 T CB 1.940 70.802 68.868 -0.011 0.000 1.078 71 T HN 1.018 nan 8.240 nan 0.000 0.459 72 V N 3.009 122.979 119.914 0.093 0.000 2.495 72 V HA 0.813 4.934 4.120 0.002 0.000 0.298 72 V C -0.892 175.270 176.094 0.114 0.000 1.031 72 V CA -0.917 61.476 62.300 0.155 0.000 0.871 72 V CB 1.592 33.640 31.823 0.375 0.000 0.988 72 V HN 0.757 nan 8.190 nan 0.000 0.432 73 R N 7.054 127.565 120.500 0.018 0.000 2.275 73 R HA 0.511 4.852 4.340 0.002 0.000 0.326 73 R C -1.081 175.137 176.300 -0.136 0.000 0.973 73 R CA -0.529 55.520 56.100 -0.085 0.000 0.854 73 R CB 0.612 30.784 30.300 -0.213 0.000 1.156 73 R HN 0.619 nan 8.270 nan 0.000 0.487 74 I N 3.335 123.858 120.570 -0.077 0.000 2.291 74 I HA 0.241 4.413 4.170 0.002 0.000 0.292 74 I C 0.113 176.127 176.117 -0.172 0.000 1.064 74 I CA 0.075 61.192 61.300 -0.304 0.000 1.269 74 I CB 0.389 38.184 38.000 -0.341 0.000 1.418 74 I HN 0.566 nan 8.210 nan 0.000 0.485 75 S N 6.961 122.509 115.700 -0.252 0.000 2.607 75 S HA 0.738 5.209 4.470 0.002 0.000 0.303 75 S C -0.594 173.906 174.600 -0.166 0.000 1.086 75 S CA -0.679 57.439 58.200 -0.138 0.000 0.995 75 S CB 1.497 64.603 63.200 -0.157 0.000 1.084 75 S HN 0.457 nan 8.310 nan 0.000 0.507 76 L N 3.984 125.156 121.223 -0.085 0.000 2.276 76 L HA 0.516 4.857 4.340 0.002 0.000 0.286 76 L C -0.003 176.862 176.870 -0.009 0.000 1.024 76 L CA -0.747 54.046 54.840 -0.079 0.000 0.826 76 L CB 1.229 43.263 42.059 -0.042 0.000 1.211 76 L HN 0.559 nan 8.230 nan 0.000 0.422 77 V N -0.191 119.704 119.914 -0.033 0.000 3.267 77 V HA 0.602 4.723 4.120 0.002 0.000 0.317 77 V C 0.346 176.419 176.094 -0.035 0.000 1.131 77 V CA -0.660 61.665 62.300 0.041 0.000 1.031 77 V CB 1.562 33.465 31.823 0.133 0.000 1.159 77 V HN 0.563 nan 8.190 nan 0.000 0.454 78 T N 0.968 115.507 114.554 -0.026 0.000 2.882 78 T HA 0.261 4.612 4.350 0.002 0.000 0.287 78 T C 0.852 175.335 174.700 -0.361 0.000 0.992 78 T CA 0.064 62.091 62.100 -0.122 0.000 1.076 78 T CB 1.414 70.309 68.868 0.044 0.000 0.961 78 T HN 0.945 nan 8.240 nan 0.000 0.490 79 K N 2.456 122.676 120.400 -0.301 0.000 1.975 79 K HA -0.151 4.170 4.320 0.002 0.000 0.225 79 K C 0.435 176.877 176.600 -0.263 0.000 1.050 79 K CA 1.519 57.639 56.287 -0.279 0.000 0.992 79 K CB -0.145 32.225 32.500 -0.216 0.000 0.738 79 K HN 0.626 nan 8.250 nan 0.000 0.446 80 D N 0.576 120.899 120.400 -0.128 0.000 2.346 80 D HA -0.054 4.588 4.640 0.002 0.000 0.236 80 D C -1.495 174.838 176.300 0.055 0.000 1.259 80 D CA -0.596 53.392 54.000 -0.020 0.000 0.898 80 D CB 0.136 40.937 40.800 0.001 0.000 1.178 80 D HN 0.217 nan 8.370 nan 0.000 0.457 81 P HA -0.200 nan 4.420 nan 0.000 0.219 81 P C -1.112 176.316 177.300 0.215 0.000 1.151 81 P CA 1.973 65.185 63.100 0.188 0.000 0.850 81 P CB -0.940 30.786 31.700 0.045 0.000 0.784 82 P HA -0.164 nan 4.420 nan 0.000 0.216 82 P C -0.116 177.291 177.300 0.179 0.000 1.150 82 P CA 1.307 64.462 63.100 0.091 0.000 0.837 82 P CB -0.815 30.899 31.700 0.025 0.000 0.786 83 H N -0.144 118.935 119.070 0.016 0.000 2.581 83 H HA -0.126 4.432 4.556 0.002 0.000 0.308 83 H C 0.057 175.528 175.328 0.238 0.000 0.924 83 H CA 0.684 56.799 56.048 0.113 0.000 1.005 83 H CB -1.592 28.134 29.762 -0.059 0.000 1.612 83 H HN 0.322 nan 8.280 nan 0.000 0.332 84 R N 2.313 122.972 120.500 0.265 0.000 2.912 84 R HA 0.496 4.838 4.340 0.002 0.000 0.262 84 R C -2.558 173.880 176.300 0.231 0.000 1.057 84 R CA -2.073 54.180 56.100 0.255 0.000 0.981 84 R CB 0.653 31.098 30.300 0.242 0.000 1.201 84 R HN 0.104 nan 8.270 nan 0.000 0.484 85 P HA -0.054 nan 4.420 nan 0.000 0.264 85 P C -0.888 176.478 177.300 0.109 0.000 1.229 85 P CA 0.235 63.397 63.100 0.104 0.000 0.780 85 P CB 0.299 32.031 31.700 0.054 0.000 0.808 86 H N 6.482 125.556 119.070 0.006 0.000 2.815 86 H HA 0.086 4.643 4.556 0.002 0.000 0.350 86 H C -1.346 173.900 175.328 -0.137 0.000 1.080 86 H CA -0.973 55.053 56.048 -0.037 0.000 1.433 86 H CB 0.306 30.051 29.762 -0.029 0.000 1.432 86 H HN 0.247 nan 8.280 nan 0.000 0.592 87 P HA -0.172 nan 4.420 nan 0.000 0.216 87 P C -0.288 176.755 177.300 -0.429 0.000 1.150 87 P CA 1.373 64.068 63.100 -0.674 0.000 0.843 87 P CB 0.043 31.281 31.700 -0.771 0.000 0.787 88 H N -0.794 117.971 119.070 -0.509 0.000 2.913 88 H HA 0.136 4.693 4.556 0.002 0.000 0.365 88 H C 0.558 175.784 175.328 -0.170 0.000 1.155 88 H CA 0.439 56.358 56.048 -0.214 0.000 1.417 88 H CB -0.054 29.671 29.762 -0.062 0.000 1.386 88 H HN 0.079 nan 8.280 nan 0.000 0.614 89 E N 1.996 122.138 120.200 -0.096 0.000 2.185 89 E HA 0.240 4.591 4.350 0.002 0.000 0.261 89 E C -1.024 175.511 176.600 -0.108 0.000 0.879 89 E CA -0.619 55.714 56.400 -0.112 0.000 0.756 89 E CB 0.685 30.294 29.700 -0.153 0.000 1.152 89 E HN 0.447 nan 8.360 nan 0.000 0.416 90 L N 5.639 126.809 121.223 -0.089 0.000 2.456 90 L HA 0.154 4.495 4.340 0.002 0.000 0.277 90 L C 0.356 177.184 176.870 -0.070 0.000 1.124 90 L CA -0.360 54.431 54.840 -0.082 0.000 0.880 90 L CB 0.172 42.194 42.059 -0.061 0.000 1.192 90 L HN 0.410 nan 8.230 nan 0.000 0.463 91 V N 1.081 120.958 119.914 -0.062 0.000 3.211 91 V HA 1.089 5.211 4.120 0.002 0.000 0.319 91 V C 0.419 176.512 176.094 -0.002 0.000 1.096 91 V CA 0.198 62.470 62.300 -0.046 0.000 1.029 91 V CB 1.457 33.249 31.823 -0.052 0.000 1.137 91 V HN 0.911 nan 8.190 nan 0.000 0.453 92 G N 0.536 109.343 108.800 0.012 0.000 2.316 92 G HA2 0.021 3.983 3.960 0.002 0.000 0.349 92 G HA3 0.021 3.983 3.960 0.002 0.000 0.349 92 G C -0.785 174.161 174.900 0.077 0.000 1.274 92 G CA -0.346 44.784 45.100 0.049 0.000 1.018 92 G HN 1.114 nan 8.290 nan 0.000 0.486 93 K N 0.808 121.277 120.400 0.115 0.000 2.412 93 K HA 0.372 4.694 4.320 0.002 0.000 0.281 93 K C 0.025 176.735 176.600 0.183 0.000 1.027 93 K CA 0.740 57.102 56.287 0.124 0.000 0.989 93 K CB 0.022 32.599 32.500 0.128 0.000 0.935 93 K HN 0.567 nan 8.250 nan 0.000 0.475 94 D N 1.705 122.136 120.400 0.053 0.000 2.800 94 D HA -0.172 4.469 4.640 0.002 0.000 0.232 94 D C -0.962 175.275 176.300 -0.105 0.000 1.137 94 D CA 0.692 54.645 54.000 -0.078 0.000 0.718 94 D CB -1.671 38.992 40.800 -0.229 0.000 1.084 94 D HN 0.387 nan 8.370 nan 0.000 0.432 95 C N 0.106 119.393 119.300 -0.022 0.000 2.507 95 C HA 0.620 5.081 4.460 0.002 0.000 0.319 95 C C 1.253 176.123 174.990 -0.199 0.000 1.208 95 C CA -0.758 58.229 59.018 -0.052 0.000 1.619 95 C CB 2.446 30.203 27.740 0.029 0.000 2.230 95 C HN 0.237 nan 8.230 nan 0.000 0.492 96 R N 0.561 120.788 120.500 -0.456 0.000 2.769 96 R HA 0.264 4.606 4.340 0.002 0.000 0.117 96 R C -0.379 175.505 176.300 -0.694 0.000 1.152 96 R CA -0.736 55.020 56.100 -0.573 0.000 0.887 96 R CB -0.072 29.856 30.300 -0.621 0.000 1.099 96 R HN 0.612 nan 8.270 nan 0.000 0.398 97 D N 1.745 121.662 120.400 -0.805 0.000 2.821 97 D HA 0.034 4.675 4.640 0.002 0.000 0.224 97 D C 0.497 176.536 176.300 -0.434 0.000 1.071 97 D CA 1.043 54.744 54.000 -0.497 0.000 1.182 97 D CB -0.512 40.125 40.800 -0.271 0.000 1.161 97 D HN 0.835 nan 8.370 nan 0.000 0.449 98 G N 1.290 109.867 108.800 -0.372 0.000 2.137 98 G HA2 -0.250 3.711 3.960 0.002 0.000 0.237 98 G HA3 -0.250 3.711 3.960 0.002 0.000 0.237 98 G C 0.014 174.880 174.900 -0.057 0.000 1.002 98 G CA 0.234 45.228 45.100 -0.177 0.000 0.702 98 G HN 0.468 nan 8.290 nan 0.000 0.515 99 F N -2.412 117.505 119.950 -0.055 0.000 2.668 99 F HA 0.744 5.272 4.527 0.002 0.000 0.309 99 F C -0.885 174.920 175.800 0.008 0.000 1.117 99 F CA -3.503 54.469 58.000 -0.047 0.000 0.951 99 F CB 0.753 39.710 39.000 -0.071 0.000 1.323 99 F HN 0.240 nan 8.300 nan 0.000 0.451 100 Y N 1.513 121.952 120.300 0.231 0.000 2.330 100 Y HA 0.656 5.207 4.550 0.002 0.000 0.336 100 Y C -0.919 175.107 175.900 0.209 0.000 1.036 100 Y CA -0.473 57.714 58.100 0.145 0.000 1.125 100 Y CB 1.403 39.873 38.460 0.016 0.000 1.194 100 Y HN 0.811 nan 8.280 nan 0.000 0.469 101 E N 4.858 124.907 120.200 -0.252 0.000 2.255 101 E HA 0.737 5.089 4.350 0.002 0.000 0.256 101 E C -1.802 174.559 176.600 -0.398 0.000 0.887 101 E CA -0.447 55.842 56.400 -0.185 0.000 0.782 101 E CB 0.970 30.714 29.700 0.073 0.000 1.214 101 E HN 0.809 nan 8.360 nan 0.000 0.417 102 A N 3.770 126.404 122.820 -0.311 0.000 2.593 102 A HA 0.702 5.023 4.320 0.002 0.000 0.290 102 A C -1.054 176.548 177.584 0.029 0.000 1.126 102 A CA -0.846 51.092 52.037 -0.164 0.000 0.695 102 A CB 1.268 20.160 19.000 -0.180 0.000 1.290 102 A HN 0.558 nan 8.150 nan 0.000 0.414 103 E N 0.589 120.824 120.200 0.059 0.000 2.191 103 E HA 0.450 4.801 4.350 0.002 0.000 0.278 103 E C -0.994 175.696 176.600 0.150 0.000 0.972 103 E CA -0.614 55.839 56.400 0.088 0.000 0.804 103 E CB 1.579 31.315 29.700 0.060 0.000 1.110 103 E HN 0.517 nan 8.360 nan 0.000 0.394 104 L N 3.444 124.766 121.223 0.166 0.000 2.530 104 L HA 0.051 4.392 4.340 0.002 0.000 0.273 104 L C 0.463 177.492 176.870 0.266 0.000 1.141 104 L CA -0.701 54.308 54.840 0.282 0.000 0.905 104 L CB -0.627 41.556 42.059 0.207 0.000 1.202 104 L HN 0.679 nan 8.230 nan 0.000 0.473 105 C N 3.189 122.616 119.300 0.210 0.000 2.648 105 C HA 0.169 4.631 4.460 0.002 0.000 0.406 105 C C -1.618 173.418 174.990 0.077 0.000 1.406 105 C CA -1.816 57.255 59.018 0.088 0.000 1.610 105 C CB -0.959 26.786 27.740 0.008 0.000 2.451 105 C HN 0.588 nan 8.230 nan 0.000 0.608 106 P HA 0.120 nan 4.420 nan 0.000 0.232 106 P C -0.349 176.943 177.300 -0.014 0.000 1.606 106 P CA 1.135 64.257 63.100 0.037 0.000 1.105 106 P CB -0.055 31.663 31.700 0.031 0.000 1.919 107 D N -1.487 118.896 120.400 -0.029 0.000 2.474 107 D HA 0.035 4.676 4.640 0.002 0.000 0.108 107 D C 0.664 176.924 176.300 -0.067 0.000 1.491 107 D CA -0.245 53.721 54.000 -0.057 0.000 1.401 107 D CB -0.043 40.719 40.800 -0.065 0.000 2.273 107 D HN 0.137 nan 8.370 nan 0.000 0.229 108 R N 0.016 120.452 120.500 -0.107 0.000 2.524 108 R HA 0.739 5.080 4.340 0.002 0.000 0.236 108 R C -0.466 175.792 176.300 -0.069 0.000 1.240 108 R CA -0.472 55.556 56.100 -0.121 0.000 1.111 108 R CB 0.520 30.706 30.300 -0.190 0.000 1.436 108 R HN 0.282 nan 8.270 nan 0.000 0.573 109 C N -0.091 119.197 119.300 -0.019 0.000 3.489 109 C HA 0.364 4.825 4.460 0.002 0.000 0.264 109 C C 0.207 175.303 174.990 0.178 0.000 2.026 109 C CA -0.565 58.583 59.018 0.217 0.000 1.705 109 C CB -0.759 27.080 27.740 0.166 0.000 3.389 109 C HN 0.764 nan 8.230 nan 0.000 0.459 110 I N 2.087 122.638 120.570 -0.032 0.000 3.010 110 I HA 0.310 4.481 4.170 0.002 0.000 0.330 110 I C -0.446 175.597 176.117 -0.123 0.000 1.334 110 I CA -0.124 61.158 61.300 -0.030 0.000 0.945 110 I CB -0.493 37.475 38.000 -0.054 0.000 2.027 110 I HN 0.358 nan 8.210 nan 0.000 0.564 111 H N 1.891 120.869 119.070 -0.153 0.000 2.975 111 H HA 0.214 4.772 4.556 0.002 0.000 0.303 111 H C 0.041 175.092 175.328 -0.463 0.000 1.023 111 H CA 0.117 55.974 56.048 -0.318 0.000 1.473 111 H CB 0.523 30.048 29.762 -0.394 0.000 1.498 111 H HN 0.188 nan 8.280 nan 0.000 0.549 112 S N 4.137 119.646 115.700 -0.318 0.000 2.532 112 S HA 0.203 4.674 4.470 0.002 0.000 0.318 112 S C -0.534 173.897 174.600 -0.283 0.000 1.083 112 S CA -0.801 57.260 58.200 -0.232 0.000 1.131 112 S CB -0.298 62.844 63.200 -0.097 0.000 0.973 112 S HN 0.386 nan 8.310 nan 0.000 0.468 113 F N 3.426 123.388 119.950 0.018 0.000 2.556 113 F HA 0.133 4.661 4.527 0.002 0.000 0.344 113 F C 1.696 177.423 175.800 -0.121 0.000 1.255 113 F CA -0.411 57.534 58.000 -0.091 0.000 1.091 113 F CB -0.158 38.740 39.000 -0.170 0.000 1.325 113 F HN 0.467 nan 8.300 nan 0.000 0.627 114 Q N 2.416 122.154 119.800 -0.104 0.000 0.535 114 Q HA -0.163 4.179 4.340 0.002 0.000 0.912 114 Q C 0.629 176.521 176.000 -0.179 0.000 0.848 114 Q CA 0.665 56.238 55.803 -0.383 0.000 0.884 114 Q CB -0.586 27.970 28.738 -0.304 0.000 1.046 114 Q HN 0.633 nan 8.270 nan 0.000 0.138 115 N N 1.520 120.155 118.700 -0.109 0.000 2.357 115 N HA 0.027 4.769 4.740 0.002 0.000 0.257 115 N C -0.354 175.177 175.510 0.036 0.000 1.250 115 N CA 0.253 53.318 53.050 0.025 0.000 0.862 115 N CB 0.658 39.164 38.487 0.031 0.000 1.066 115 N HN 0.309 nan 8.380 nan 0.000 0.468 116 L N 0.501 121.756 121.223 0.053 0.000 2.505 116 L HA 0.705 5.047 4.340 0.002 0.000 0.259 116 L C -0.501 176.381 176.870 0.020 0.000 0.952 116 L CA -0.363 54.483 54.840 0.010 0.000 0.840 116 L CB 1.638 43.684 42.059 -0.023 0.000 1.358 116 L HN 0.865 nan 8.230 nan 0.000 0.409 117 G N 3.413 112.210 108.800 -0.004 0.000 2.642 117 G HA2 0.752 4.713 3.960 0.002 0.000 0.293 117 G HA3 0.752 4.713 3.960 0.002 0.000 0.293 117 G C -1.643 173.223 174.900 -0.055 0.000 1.341 117 G CA -0.484 44.611 45.100 -0.008 0.000 0.916 117 G HN 0.448 nan 8.290 nan 0.000 0.474 118 I N 0.790 121.321 120.570 -0.065 0.000 2.468 118 I HA 0.296 4.467 4.170 0.002 0.000 0.285 118 I C -0.339 175.708 176.117 -0.116 0.000 1.039 118 I CA -0.491 60.714 61.300 -0.158 0.000 1.074 118 I CB 2.169 39.954 38.000 -0.358 0.000 1.228 118 I HN 0.364 nan 8.210 nan 0.000 0.436 119 Q N 3.718 123.437 119.800 -0.136 0.000 2.241 119 Q HA 0.598 4.939 4.340 0.002 0.000 0.262 119 Q C -1.082 174.746 176.000 -0.286 0.000 1.014 119 Q CA -0.688 55.013 55.803 -0.170 0.000 0.885 119 Q CB 2.814 31.453 28.738 -0.165 0.000 1.311 119 Q HN 0.619 nan 8.270 nan 0.000 0.461 120 C N 0.655 119.641 119.300 -0.523 0.000 2.399 120 C HA 0.602 5.063 4.460 0.002 0.000 0.348 120 C C -0.142 174.382 174.990 -0.777 0.000 1.183 120 C CA -0.639 57.864 59.018 -0.858 0.000 2.023 120 C CB 1.145 28.285 27.740 -0.999 0.000 2.361 120 C HN 0.540 nan 8.230 nan 0.000 0.521 121 V N 2.824 122.243 119.914 -0.824 0.000 2.266 121 V HA 0.230 4.351 4.120 0.002 0.000 0.271 121 V C 0.414 176.342 176.094 -0.275 0.000 1.032 121 V CA -0.450 61.566 62.300 -0.473 0.000 0.806 121 V CB 0.423 31.966 31.823 -0.466 0.000 1.052 121 V HN 0.882 nan 8.190 nan 0.000 0.449 122 K N 3.017 123.326 120.400 -0.150 0.000 2.620 122 K HA -0.152 4.169 4.320 0.002 0.000 0.278 122 K C 1.508 178.105 176.600 -0.005 0.000 0.967 122 K CA 0.433 56.722 56.287 0.003 0.000 1.017 122 K CB 0.365 32.898 32.500 0.056 0.000 0.853 122 K HN 0.646 nan 8.250 nan 0.000 0.504 123 K N 2.194 122.621 120.400 0.045 0.000 2.444 123 K HA -0.214 4.107 4.320 0.002 0.000 0.200 123 K C 1.179 177.793 176.600 0.023 0.000 1.045 123 K CA 2.028 58.342 56.287 0.044 0.000 0.934 123 K CB 0.050 32.586 32.500 0.061 0.000 0.756 123 K HN 0.556 nan 8.250 nan 0.000 0.477 124 R N -1.054 119.452 120.500 0.008 0.000 2.476 124 R HA 0.142 4.483 4.340 0.002 0.000 0.276 124 R C 0.485 176.773 176.300 -0.020 0.000 0.941 124 R CA 0.252 56.353 56.100 0.001 0.000 1.088 124 R CB -0.024 30.280 30.300 0.006 0.000 1.216 124 R HN -0.019 nan 8.270 nan 0.000 0.533 125 D N 0.450 120.823 120.400 -0.045 0.000 2.593 125 D HA 0.114 4.755 4.640 0.002 0.000 0.241 125 D C 0.544 176.780 176.300 -0.106 0.000 1.257 125 D CA -0.016 53.941 54.000 -0.072 0.000 0.828 125 D CB 0.562 41.308 40.800 -0.089 0.000 1.049 125 D HN 0.066 nan 8.370 nan 0.000 0.490 126 L N 0.539 121.710 121.223 -0.087 0.000 1.973 126 L HA -0.053 4.288 4.340 0.002 0.000 0.208 126 L C 2.072 178.879 176.870 -0.105 0.000 1.073 126 L CA 1.431 56.197 54.840 -0.123 0.000 0.746 126 L CB -1.215 40.824 42.059 -0.034 0.000 0.891 126 L HN 0.162 nan 8.230 nan 0.000 0.433 127 E N -0.583 119.594 120.200 -0.037 0.000 2.331 127 E HA -0.240 4.111 4.350 0.002 0.000 0.199 127 E C 2.131 178.706 176.600 -0.041 0.000 1.008 127 E CA 0.547 56.936 56.400 -0.020 0.000 0.843 127 E CB 0.067 29.770 29.700 0.004 0.000 0.761 127 E HN 0.394 nan 8.360 nan 0.000 0.507 128 Q N 0.202 119.966 119.800 -0.061 0.000 2.165 128 Q HA 0.006 4.347 4.340 0.002 0.000 0.197 128 Q C 2.026 177.972 176.000 -0.089 0.000 0.952 128 Q CA 1.110 56.875 55.803 -0.064 0.000 0.848 128 Q CB 0.089 28.790 28.738 -0.062 0.000 0.931 128 Q HN 0.235 nan 8.270 nan 0.000 0.470 129 A N 0.965 123.707 122.820 -0.130 0.000 1.929 129 A HA -0.068 4.253 4.320 0.002 0.000 0.216 129 A C 1.903 179.391 177.584 -0.161 0.000 1.176 129 A CA 0.819 52.755 52.037 -0.168 0.000 0.628 129 A CB -0.339 18.515 19.000 -0.243 0.000 0.816 129 A HN 0.367 nan 8.150 nan 0.000 0.444 130 I N 1.122 121.598 120.570 -0.157 0.000 2.830 130 I HA -0.133 4.038 4.170 0.002 0.000 0.263 130 I C 2.617 178.704 176.117 -0.049 0.000 1.230 130 I CA 1.695 62.928 61.300 -0.112 0.000 1.480 130 I CB -1.194 36.766 38.000 -0.066 0.000 1.095 130 I HN 0.531 nan 8.210 nan 0.000 0.455 131 S N 0.486 116.157 115.700 -0.048 0.000 2.348 131 S HA -0.214 4.257 4.470 0.002 0.000 0.219 131 S C 1.827 176.409 174.600 -0.029 0.000 1.033 131 S CA 0.497 58.680 58.200 -0.028 0.000 0.974 131 S CB -0.688 62.496 63.200 -0.027 0.000 0.868 131 S HN 0.502 nan 8.310 nan 0.000 0.459 132 Q N 0.148 119.921 119.800 -0.045 0.000 2.557 132 Q HA 0.120 4.461 4.340 0.002 0.000 0.217 132 Q C 1.694 177.676 176.000 -0.030 0.000 0.978 132 Q CA 0.346 56.123 55.803 -0.042 0.000 0.950 132 Q CB 0.028 28.727 28.738 -0.064 0.000 0.991 132 Q HN 0.337 nan 8.270 nan 0.000 0.533 133 R N -0.276 120.206 120.500 -0.030 0.000 2.282 133 R HA 0.150 4.491 4.340 0.002 0.000 0.195 133 R C 1.653 177.960 176.300 0.012 0.000 0.909 133 R CA 0.571 56.664 56.100 -0.011 0.000 1.039 133 R CB 0.301 30.574 30.300 -0.044 0.000 1.015 133 R HN 0.510 nan 8.270 nan 0.000 0.513 134 I N -2.115 118.459 120.570 0.007 0.000 4.139 134 I HA 0.109 4.281 4.170 0.002 0.000 0.320 134 I C 1.564 177.689 176.117 0.012 0.000 1.290 134 I CA 0.020 61.328 61.300 0.013 0.000 1.253 134 I CB -0.096 37.913 38.000 0.015 0.000 1.122 134 I HN -0.022 nan 8.210 nan 0.000 0.421 135 Q N 2.512 122.317 119.800 0.009 0.000 2.119 135 Q HA -0.111 4.231 4.340 0.002 0.000 0.201 135 Q C 1.762 177.774 176.000 0.020 0.000 0.972 135 Q CA 2.209 58.017 55.803 0.008 0.000 0.847 135 Q CB -0.723 28.015 28.738 0.000 0.000 0.903 135 Q HN 0.598 nan 8.270 nan 0.000 0.433 136 T N -0.918 113.659 114.554 0.039 0.000 3.060 136 T HA 0.021 4.372 4.350 0.002 0.000 0.249 136 T C 0.287 175.022 174.700 0.059 0.000 1.079 136 T CA -0.086 62.061 62.100 0.078 0.000 1.013 136 T CB -0.473 68.488 68.868 0.155 0.000 0.975 136 T HN 0.575 nan 8.240 nan 0.000 0.518 137 N N 2.625 121.344 118.700 0.032 0.000 2.609 137 N HA -0.224 4.517 4.740 0.002 0.000 0.304 137 N C -0.227 175.269 175.510 -0.024 0.000 1.284 137 N CA 0.587 53.640 53.050 0.006 0.000 0.702 137 N CB -1.129 37.354 38.487 -0.006 0.000 1.002 137 N HN 0.408 nan 8.380 nan 0.000 0.535 138 N N 1.551 120.242 118.700 -0.015 0.000 2.395 138 N HA -0.043 4.698 4.740 0.002 0.000 0.175 138 N C -0.191 175.258 175.510 -0.102 0.000 1.029 138 N CA 0.034 53.042 53.050 -0.071 0.000 0.897 138 N CB -0.201 38.282 38.487 -0.006 0.000 0.991 138 N HN 0.527 nan 8.380 nan 0.000 0.441 139 N N 2.789 121.458 118.700 -0.051 0.000 2.220 139 N HA -0.144 4.597 4.740 0.002 0.000 0.294 139 N C -1.672 173.759 175.510 -0.131 0.000 1.243 139 N CA 0.108 53.132 53.050 -0.044 0.000 0.936 139 N CB 0.341 38.828 38.487 0.000 0.000 1.228 139 N HN 0.280 nan 8.380 nan 0.000 0.527 140 P HA -0.053 nan 4.420 nan 0.000 0.221 140 P C 0.615 177.570 177.300 -0.574 0.000 1.150 140 P CA 1.065 63.868 63.100 -0.496 0.000 0.800 140 P CB 0.179 31.443 31.700 -0.727 0.000 0.787 141 F N -1.917 118.039 119.950 0.010 0.000 2.720 141 F HA 0.233 4.761 4.527 0.002 0.000 0.301 141 F C 1.001 176.803 175.800 0.002 0.000 1.103 141 F CA -0.141 57.862 58.000 0.005 0.000 1.291 141 F CB -0.643 38.365 39.000 0.013 0.000 1.086 141 F HN -0.207 nan 8.300 nan 0.000 0.592 142 Q N -0.117 119.747 119.800 0.106 0.000 2.460 142 Q HA -0.163 4.179 4.340 0.002 0.000 0.248 142 Q C 0.236 176.291 176.000 0.091 0.000 0.847 142 Q CA 0.478 56.322 55.803 0.069 0.000 1.214 142 Q CB -2.396 26.367 28.738 0.042 0.000 1.523 142 Q HN 0.337 nan 8.270 nan 0.000 0.602 143 V N -2.262 117.736 119.914 0.139 0.000 3.083 143 V HA 0.102 4.223 4.120 0.002 0.000 0.303 143 V C -1.732 174.406 176.094 0.074 0.000 1.151 143 V CA -0.925 61.439 62.300 0.107 0.000 1.275 143 V CB -0.088 31.812 31.823 0.129 0.000 0.950 143 V HN -0.054 nan 8.190 nan 0.000 0.506 144 P HA 0.043 nan 4.420 nan 0.000 0.251 144 P C 0.864 178.191 177.300 0.046 0.000 1.154 144 P CA 0.623 63.747 63.100 0.040 0.000 0.805 144 P CB -0.072 31.645 31.700 0.029 0.000 0.759 145 I N 2.853 123.449 120.570 0.043 0.000 3.010 145 I HA -0.220 3.951 4.170 0.002 0.000 0.271 145 I C 1.389 177.531 176.117 0.043 0.000 1.293 145 I CA 1.198 62.526 61.300 0.046 0.000 1.452 145 I CB -0.622 37.398 38.000 0.034 0.000 1.082 145 I HN 0.366 nan 8.210 nan 0.000 0.484 146 E N 0.465 120.686 120.200 0.035 0.000 2.437 146 E HA 0.052 4.404 4.350 0.002 0.000 0.195 146 E C 0.610 177.227 176.600 0.027 0.000 1.029 146 E CA 0.078 56.496 56.400 0.029 0.000 0.948 146 E CB -0.241 29.471 29.700 0.021 0.000 1.082 146 E HN 0.414 nan 8.360 nan 0.000 0.456 147 E N 0.330 120.550 120.200 0.033 0.000 2.660 147 E HA 0.114 4.466 4.350 0.002 0.000 0.216 147 E C 0.551 177.163 176.600 0.020 0.000 0.986 147 E CA -0.040 56.372 56.400 0.020 0.000 1.037 147 E CB 0.375 30.085 29.700 0.016 0.000 1.041 147 E HN 0.293 nan 8.360 nan 0.000 0.480 148 Q N 0.234 120.069 119.800 0.059 0.000 2.365 148 Q HA 0.074 4.415 4.340 0.002 0.000 0.203 148 Q C 1.057 177.123 176.000 0.109 0.000 0.929 148 Q CA 0.157 56.034 55.803 0.123 0.000 0.948 148 Q CB 0.212 29.060 28.738 0.183 0.000 1.043 148 Q HN -0.060 nan 8.270 nan 0.000 0.505 149 R N 0.064 120.590 120.500 0.044 0.000 2.323 149 R HA 0.054 4.395 4.340 0.002 0.000 0.198 149 R C 0.751 177.052 176.300 0.001 0.000 0.988 149 R CA 0.238 56.360 56.100 0.036 0.000 1.041 149 R CB -0.240 30.072 30.300 0.020 0.000 0.926 149 R HN 0.154 nan 8.270 nan 0.000 0.476 150 G N -0.941 107.816 108.800 -0.073 0.000 2.557 150 G HA2 0.108 4.070 3.960 0.002 0.000 0.292 150 G HA3 0.108 4.070 3.960 0.002 0.000 0.292 150 G C -0.779 173.980 174.900 -0.235 0.000 1.237 150 G CA -0.487 44.519 45.100 -0.157 0.000 0.978 150 G HN 0.072 nan 8.290 nan 0.000 0.498 151 D N -1.443 118.830 120.400 -0.211 0.000 2.340 151 D HA 0.449 5.090 4.640 0.002 0.000 0.251 151 D C -1.033 175.100 176.300 -0.278 0.000 1.080 151 D CA -0.111 53.833 54.000 -0.094 0.000 0.971 151 D CB 1.308 42.112 40.800 0.007 0.000 1.137 151 D HN 0.134 nan 8.370 nan 0.000 0.475 152 Y N -0.210 120.123 120.300 0.055 0.000 2.562 152 Y HA 0.220 4.771 4.550 0.002 0.000 0.343 152 Y C 0.135 176.114 175.900 0.131 0.000 1.025 152 Y CA -1.146 57.011 58.100 0.096 0.000 1.082 152 Y CB 1.098 39.609 38.460 0.086 0.000 1.264 152 Y HN 0.137 nan 8.280 nan 0.000 0.478 153 D N 1.747 122.337 120.400 0.318 0.000 2.500 153 D HA 0.189 4.830 4.640 0.002 0.000 0.219 153 D C 0.397 176.882 176.300 0.308 0.000 1.137 153 D CA 0.069 54.204 54.000 0.226 0.000 0.946 153 D CB 0.268 41.138 40.800 0.116 0.000 1.022 153 D HN 0.627 nan 8.370 nan 0.000 0.518 154 L N 2.358 123.797 121.223 0.360 0.000 2.642 154 L HA -0.081 4.260 4.340 0.002 0.000 0.236 154 L C 0.803 177.846 176.870 0.288 0.000 1.169 154 L CA 0.511 55.630 54.840 0.464 0.000 0.851 154 L CB -0.337 42.019 42.059 0.496 0.000 0.968 154 L HN 0.205 nan 8.230 nan 0.000 0.453 155 N N -0.358 118.441 118.700 0.165 0.000 2.184 155 N HA 0.245 4.986 4.740 0.002 0.000 0.206 155 N C -0.039 175.454 175.510 -0.029 0.000 1.151 155 N CA 0.093 53.182 53.050 0.065 0.000 0.878 155 N CB 0.926 39.448 38.487 0.059 0.000 1.014 155 N HN 0.190 nan 8.380 nan 0.000 0.512 156 A N 0.579 123.325 122.820 -0.123 0.000 2.381 156 A HA 0.701 5.023 4.320 0.002 0.000 0.299 156 A C -0.942 176.342 177.584 -0.501 0.000 1.049 156 A CA -0.689 51.103 52.037 -0.409 0.000 0.715 156 A CB 0.977 19.732 19.000 -0.409 0.000 1.222 156 A HN 0.037 nan 8.150 nan 0.000 0.428 157 V N 0.233 119.857 119.914 -0.484 0.000 2.932 157 V HA 0.836 4.957 4.120 0.002 0.000 0.307 157 V C -0.858 175.039 176.094 -0.328 0.000 1.147 157 V CA -1.055 60.939 62.300 -0.510 0.000 0.951 157 V CB 1.825 33.293 31.823 -0.591 0.000 1.031 157 V HN 0.966 nan 8.190 nan 0.000 0.426 158 R N 3.427 123.773 120.500 -0.256 0.000 2.732 158 R HA 0.760 5.101 4.340 0.002 0.000 0.278 158 R C -1.173 175.041 176.300 -0.143 0.000 0.976 158 R CA -0.928 55.085 56.100 -0.144 0.000 0.963 158 R CB 2.347 32.599 30.300 -0.079 0.000 1.150 158 R HN 0.744 nan 8.270 nan 0.000 0.478 159 L N 1.558 122.703 121.223 -0.131 0.000 2.257 159 L HA 0.340 4.681 4.340 0.002 0.000 0.290 159 L C -0.153 176.513 176.870 -0.341 0.000 1.044 159 L CA -0.771 53.891 54.840 -0.298 0.000 0.810 159 L CB 1.398 43.215 42.059 -0.402 0.000 1.193 159 L HN 0.599 nan 8.230 nan 0.000 0.425 160 C N 4.576 123.661 119.300 -0.359 0.000 2.369 160 C HA 0.499 4.961 4.460 0.002 0.000 0.358 160 C C -0.097 174.615 174.990 -0.464 0.000 1.274 160 C CA -0.493 58.364 59.018 -0.269 0.000 1.935 160 C CB -0.475 27.118 27.740 -0.246 0.000 2.431 160 C HN 0.551 nan 8.230 nan 0.000 0.545 161 F N 4.262 124.146 119.950 -0.112 0.000 2.402 161 F HA 0.431 4.959 4.527 0.002 0.000 0.355 161 F C 0.405 176.148 175.800 -0.095 0.000 1.123 161 F CA -0.136 57.796 58.000 -0.113 0.000 1.021 161 F CB 1.123 40.077 39.000 -0.077 0.000 1.160 161 F HN 0.522 nan 8.300 nan 0.000 0.451 162 Q N 3.573 123.388 119.800 0.025 0.000 2.363 162 Q HA 0.559 4.901 4.340 0.002 0.000 0.265 162 Q C -0.935 175.067 176.000 0.004 0.000 1.032 162 Q CA -0.835 54.954 55.803 -0.024 0.000 0.746 162 Q CB 2.401 31.069 28.738 -0.118 0.000 1.237 162 Q HN 0.538 nan 8.270 nan 0.000 0.475 163 V N -0.610 119.313 119.914 0.015 0.000 2.581 163 V HA 0.767 4.888 4.120 0.002 0.000 0.303 163 V C -0.236 175.825 176.094 -0.055 0.000 1.041 163 V CA -0.504 61.792 62.300 -0.006 0.000 0.907 163 V CB 2.011 33.833 31.823 -0.002 0.000 0.994 163 V HN 0.562 nan 8.190 nan 0.000 0.442 164 T N 4.210 118.717 114.554 -0.079 0.000 2.809 164 T HA 0.694 5.045 4.350 0.002 0.000 0.284 164 T C -0.159 174.428 174.700 -0.189 0.000 0.992 164 T CA -0.282 61.751 62.100 -0.112 0.000 0.957 164 T CB 1.274 70.092 68.868 -0.082 0.000 0.942 164 T HN 1.247 nan 8.240 nan 0.000 0.439 165 V N 1.782 121.519 119.914 -0.296 0.000 3.181 165 V HA 0.833 4.954 4.120 0.002 0.000 0.314 165 V C -0.499 175.369 176.094 -0.375 0.000 1.173 165 V CA -1.557 60.385 62.300 -0.596 0.000 1.052 165 V CB 1.669 32.789 31.823 -1.171 0.000 1.123 165 V HN 0.531 nan 8.190 nan 0.000 0.454 166 R N 2.217 122.511 120.500 -0.343 0.000 2.357 166 R HA 0.423 4.764 4.340 0.002 0.000 0.296 166 R C 0.006 176.313 176.300 0.012 0.000 1.052 166 R CA -0.193 55.891 56.100 -0.027 0.000 0.988 166 R CB 0.402 30.797 30.300 0.158 0.000 1.025 166 R HN 1.045 nan 8.270 nan 0.000 0.469 167 D N 2.951 123.358 120.400 0.013 0.000 2.469 167 D HA 0.175 4.816 4.640 0.002 0.000 0.278 167 D C -1.536 174.795 176.300 0.051 0.000 1.231 167 D CA -1.254 52.760 54.000 0.024 0.000 1.075 167 D CB -0.150 40.653 40.800 0.004 0.000 1.121 167 D HN 0.151 nan 8.370 nan 0.000 0.571 168 P HA -0.133 nan 4.420 nan 0.000 0.214 168 P C 1.562 178.881 177.300 0.033 0.000 1.163 168 P CA 1.749 64.870 63.100 0.036 0.000 0.889 168 P CB 0.044 31.758 31.700 0.023 0.000 0.790 169 S N -1.562 114.153 115.700 0.025 0.000 2.380 169 S HA -0.009 4.463 4.470 0.002 0.000 0.217 169 S C 1.768 176.385 174.600 0.029 0.000 1.036 169 S CA 1.835 60.048 58.200 0.021 0.000 1.050 169 S CB -1.135 62.074 63.200 0.015 0.000 1.016 169 S HN 0.422 nan 8.310 nan 0.000 0.419 170 G N 0.091 108.910 108.800 0.032 0.000 4.199 170 G HA2 0.029 3.990 3.960 0.002 0.000 0.220 170 G HA3 0.029 3.990 3.960 0.002 0.000 0.220 170 G C -0.093 174.824 174.900 0.029 0.000 0.841 170 G CA -0.723 44.402 45.100 0.041 0.000 0.973 170 G HN 0.265 nan 8.290 nan 0.000 0.743 171 R N 0.938 121.448 120.500 0.016 0.000 2.583 171 R HA 0.451 4.793 4.340 0.002 0.000 0.268 171 R C -2.242 174.052 176.300 -0.011 0.000 1.101 171 R CA -1.466 54.636 56.100 0.003 0.000 1.180 171 R CB 0.461 30.761 30.300 -0.001 0.000 1.128 171 R HN 0.102 nan 8.270 nan 0.000 0.568 172 P HA 0.024 nan 4.420 nan 0.000 0.271 172 P C -1.144 176.125 177.300 -0.052 0.000 1.216 172 P CA -0.077 62.996 63.100 -0.044 0.000 0.776 172 P CB 0.796 32.474 31.700 -0.038 0.000 0.881 173 L N 4.006 125.179 121.223 -0.083 0.000 2.356 173 L HA 0.359 4.700 4.340 0.002 0.000 0.277 173 L C 1.616 178.444 176.870 -0.071 0.000 0.996 173 L CA -0.828 53.968 54.840 -0.075 0.000 0.822 173 L CB 1.191 43.193 42.059 -0.095 0.000 1.256 173 L HN 0.317 nan 8.230 nan 0.000 0.413 174 R N 3.301 123.775 120.500 -0.043 0.000 2.326 174 R HA -0.115 4.226 4.340 0.002 0.000 0.216 174 R C -0.322 175.961 176.300 -0.029 0.000 1.064 174 R CA 1.587 57.667 56.100 -0.032 0.000 0.827 174 R CB -0.442 29.851 30.300 -0.013 0.000 0.809 174 R HN 0.586 nan 8.270 nan 0.000 0.430 175 L N 0.265 121.485 121.223 -0.005 0.000 2.586 175 L HA -0.068 4.274 4.340 0.002 0.000 0.690 175 L C -2.230 174.656 176.870 0.027 0.000 1.053 175 L CA -0.245 54.606 54.840 0.019 0.000 1.383 175 L CB -1.367 40.690 42.059 -0.003 0.000 2.057 175 L HN 0.424 nan 8.230 nan 0.000 0.951 176 P HA 0.169 nan 4.420 nan 0.000 0.265 176 P C -2.223 175.113 177.300 0.059 0.000 1.187 176 P CA -0.761 62.370 63.100 0.052 0.000 0.766 176 P CB -0.046 31.693 31.700 0.065 0.000 0.820 177 P HA 0.048 nan 4.420 nan 0.000 0.269 177 P C -0.645 176.746 177.300 0.152 0.000 1.217 177 P CA 0.141 63.271 63.100 0.051 0.000 0.783 177 P CB 0.280 31.904 31.700 -0.125 0.000 0.898 178 V N -0.261 119.757 119.914 0.173 0.000 2.612 178 V HA 0.455 4.576 4.120 0.002 0.000 0.301 178 V C -1.088 175.171 176.094 0.275 0.000 1.059 178 V CA -0.854 61.562 62.300 0.193 0.000 0.886 178 V CB 1.576 33.467 31.823 0.114 0.000 1.007 178 V HN 0.159 nan 8.190 nan 0.000 0.426 179 L N 6.329 127.714 121.223 0.269 0.000 2.325 179 L HA 0.752 5.093 4.340 0.002 0.000 0.279 179 L C -1.872 175.129 176.870 0.219 0.000 1.054 179 L CA -1.450 53.552 54.840 0.269 0.000 0.804 179 L CB 1.238 43.490 42.059 0.322 0.000 1.200 179 L HN 0.588 nan 8.230 nan 0.000 0.436 180 P HA 0.301 nan 4.420 nan 0.000 0.289 180 P C -0.708 176.700 177.300 0.180 0.000 1.300 180 P CA -0.704 62.478 63.100 0.137 0.000 0.828 180 P CB 0.853 32.659 31.700 0.177 0.000 1.235 181 H N 0.671 119.793 119.070 0.086 0.000 3.034 181 H HA 0.074 4.632 4.556 0.002 0.000 0.324 181 H C -1.488 173.865 175.328 0.042 0.000 1.015 181 H CA -1.305 54.788 56.048 0.076 0.000 1.429 181 H CB -0.376 29.439 29.762 0.088 0.000 1.429 181 H HN 0.320 nan 8.280 nan 0.000 0.585 182 P HA -0.023 nan 4.420 nan 0.000 0.266 182 P C -0.239 176.977 177.300 -0.141 0.000 1.195 182 P CA 0.518 63.544 63.100 -0.123 0.000 0.768 182 P CB 0.959 32.489 31.700 -0.284 0.000 0.838 183 I N 3.113 123.552 120.570 -0.217 0.000 2.339 183 I HA 0.289 4.461 4.170 0.002 0.000 0.290 183 I C 0.368 176.389 176.117 -0.160 0.000 0.994 183 I CA -0.699 60.578 61.300 -0.039 0.000 1.191 183 I CB 0.409 38.451 38.000 0.071 0.000 1.343 183 I HN 0.160 nan 8.210 nan 0.000 0.458 184 F N 3.338 123.299 119.950 0.019 0.000 2.440 184 F HA 0.351 4.879 4.527 0.002 0.000 0.328 184 F C 0.615 176.180 175.800 -0.392 0.000 1.070 184 F CA -0.591 57.332 58.000 -0.129 0.000 1.011 184 F CB 0.664 39.598 39.000 -0.110 0.000 1.226 184 F HN 0.366 nan 8.300 nan 0.000 0.491 185 D N 0.311 120.381 120.400 -0.550 0.000 2.225 185 D HA 0.105 4.746 4.640 0.002 0.000 0.249 185 D C -0.302 175.815 176.300 -0.305 0.000 1.052 185 D CA -0.192 53.283 54.000 -0.876 0.000 0.909 185 D CB 0.674 40.796 40.800 -1.130 0.000 1.186 185 D HN 0.543 nan 8.370 nan 0.000 0.431 186 N N 2.640 121.213 118.700 -0.212 0.000 2.652 186 N HA 0.033 4.774 4.740 0.002 0.000 0.259 186 N C 0.644 176.112 175.510 -0.069 0.000 1.240 186 N CA -0.290 52.704 53.050 -0.095 0.000 0.951 186 N CB 0.608 39.066 38.487 -0.048 0.000 1.281 186 N HN 0.109 nan 8.380 nan 0.000 0.507 187 R N 0.571 121.023 120.500 -0.080 0.000 2.081 187 R HA 0.266 4.607 4.340 0.002 0.000 0.158 187 R C 0.456 176.739 176.300 -0.029 0.000 1.886 187 R CA -0.083 55.996 56.100 -0.035 0.000 1.479 187 R CB -1.028 29.268 30.300 -0.007 0.000 1.254 187 R HN 0.050 nan 8.270 nan 0.000 0.475 188 A N 4.136 126.943 122.820 -0.022 0.000 2.540 188 A HA 0.308 4.629 4.320 0.002 0.000 0.239 188 A C -1.911 175.654 177.584 -0.032 0.000 1.061 188 A CA -0.568 51.463 52.037 -0.010 0.000 0.758 188 A CB -0.664 18.345 19.000 0.014 0.000 0.991 188 A HN 0.097 nan 8.150 nan 0.000 0.502 189 P HA 0.048 nan 4.420 nan 0.000 0.272 189 P C -0.257 176.997 177.300 -0.076 0.000 1.248 189 P CA -0.393 62.677 63.100 -0.051 0.000 0.799 189 P CB 0.392 32.069 31.700 -0.039 0.000 0.997 190 N N -0.192 118.450 118.700 -0.097 0.000 2.437 190 N HA 0.105 4.846 4.740 0.002 0.000 0.259 190 N C 0.559 176.001 175.510 -0.113 0.000 0.983 190 N CA 0.104 53.069 53.050 -0.141 0.000 0.937 190 N CB 0.422 38.816 38.487 -0.155 0.000 1.122 190 N HN 0.153 nan 8.380 nan 0.000 0.499 191 T N 1.585 116.069 114.554 -0.116 0.000 2.821 191 T HA 0.002 4.353 4.350 0.002 0.000 0.267 191 T C 0.768 175.418 174.700 -0.082 0.000 1.046 191 T CA 0.763 62.813 62.100 -0.082 0.000 1.139 191 T CB -0.283 68.544 68.868 -0.067 0.000 0.871 191 T HN 0.719 nan 8.240 nan 0.000 0.454 192 A N 2.503 125.258 122.820 -0.108 0.000 2.583 192 A HA 0.022 4.344 4.320 0.002 0.000 0.249 192 A C 0.382 177.923 177.584 -0.072 0.000 1.035 192 A CA 0.161 52.142 52.037 -0.093 0.000 0.777 192 A CB -0.277 18.654 19.000 -0.116 0.000 0.942 192 A HN 0.515 nan 8.150 nan 0.000 0.516 193 E N 2.466 122.632 120.200 -0.056 0.000 2.338 193 E HA 0.360 4.711 4.350 0.002 0.000 0.272 193 E C -0.955 175.618 176.600 -0.045 0.000 1.029 193 E CA -0.316 56.056 56.400 -0.046 0.000 0.872 193 E CB 0.393 30.072 29.700 -0.035 0.000 1.015 193 E HN 0.640 nan 8.360 nan 0.000 0.417 194 L N 5.535 126.732 121.223 -0.043 0.000 2.262 194 L HA 0.405 4.746 4.340 0.002 0.000 0.288 194 L C -0.021 176.829 176.870 -0.033 0.000 1.035 194 L CA -0.264 54.550 54.840 -0.042 0.000 0.820 194 L CB 0.760 42.792 42.059 -0.046 0.000 1.204 194 L HN 0.422 nan 8.230 nan 0.000 0.424 195 K N 4.597 124.979 120.400 -0.030 0.000 2.535 195 K HA 0.503 4.824 4.320 0.002 0.000 0.251 195 K C -1.250 175.340 176.600 -0.018 0.000 0.942 195 K CA -0.574 55.700 56.287 -0.022 0.000 0.798 195 K CB 2.010 34.500 32.500 -0.018 0.000 1.267 195 K HN 0.463 nan 8.250 nan 0.000 0.434 196 I N 4.762 125.323 120.570 -0.014 0.000 2.325 196 I HA 0.092 4.264 4.170 0.002 0.000 0.291 196 I C 0.778 176.898 176.117 0.006 0.000 1.019 196 I CA -0.669 60.629 61.300 -0.004 0.000 1.302 196 I CB 0.981 38.979 38.000 -0.005 0.000 1.401 196 I HN 0.783 nan 8.210 nan 0.000 0.485 197 C N 5.076 124.384 119.300 0.014 0.000 2.524 197 C HA 0.232 4.693 4.460 0.002 0.000 0.284 197 C C 1.105 176.110 174.990 0.025 0.000 1.346 197 C CA 0.019 59.046 59.018 0.016 0.000 1.739 197 C CB -0.467 27.282 27.740 0.015 0.000 2.119 197 C HN 0.697 nan 8.230 nan 0.000 0.501 198 R N -0.904 119.619 120.500 0.038 0.000 2.680 198 R HA 0.666 5.007 4.340 0.002 0.000 0.269 198 R C -1.961 174.381 176.300 0.070 0.000 1.026 198 R CA -0.353 55.774 56.100 0.046 0.000 0.889 198 R CB 1.939 32.264 30.300 0.042 0.000 1.241 198 R HN -0.064 nan 8.270 nan 0.000 0.463 199 V N 2.275 122.233 119.914 0.074 0.000 2.760 199 V HA 0.149 4.270 4.120 0.002 0.000 0.309 199 V C 0.202 176.343 176.094 0.078 0.000 1.077 199 V CA -0.794 61.567 62.300 0.101 0.000 0.910 199 V CB 2.061 33.958 31.823 0.124 0.000 1.008 199 V HN 0.949 nan 8.190 nan 0.000 0.424 200 N N 3.994 122.742 118.700 0.079 0.000 2.467 200 N HA -0.012 4.730 4.740 0.002 0.000 0.184 200 N C 0.305 175.828 175.510 0.022 0.000 1.106 200 N CA 0.040 53.104 53.050 0.024 0.000 0.892 200 N CB 0.377 38.847 38.487 -0.029 0.000 0.969 200 N HN 0.820 nan 8.380 nan 0.000 0.454 201 R N -0.740 119.801 120.500 0.069 0.000 2.579 201 R HA 0.229 4.570 4.340 0.002 0.000 0.260 201 R C -1.576 174.826 176.300 0.169 0.000 1.103 201 R CA -0.700 55.448 56.100 0.080 0.000 0.942 201 R CB 0.161 30.507 30.300 0.077 0.000 1.251 201 R HN -0.024 nan 8.270 nan 0.000 0.450 202 N N 0.492 119.233 118.700 0.067 0.000 2.238 202 N HA 0.098 4.839 4.740 0.002 0.000 0.235 202 N C -1.188 173.993 175.510 -0.550 0.000 1.209 202 N CA -0.065 52.995 53.050 0.017 0.000 0.879 202 N CB 1.175 39.652 38.487 -0.017 0.000 1.136 202 N HN 0.653 nan 8.380 nan 0.000 0.517 203 S N -2.156 113.206 115.700 -0.564 0.000 2.550 203 S HA 0.910 5.381 4.470 0.002 0.000 0.270 203 S C -0.442 173.929 174.600 -0.382 0.000 1.145 203 S CA -0.310 57.380 58.200 -0.849 0.000 0.852 203 S CB 2.000 64.947 63.200 -0.420 0.000 1.119 203 S HN 0.488 nan 8.310 nan 0.000 0.465 204 G N 0.314 108.959 108.800 -0.259 0.000 2.506 204 G HA2 0.551 4.512 3.960 0.002 0.000 0.292 204 G HA3 0.551 4.512 3.960 0.002 0.000 0.292 204 G C -0.875 174.140 174.900 0.191 0.000 1.425 204 G CA -0.182 44.997 45.100 0.131 0.000 0.788 204 G HN 1.278 nan 8.290 nan 0.000 0.490 205 S N -1.247 114.578 115.700 0.207 0.000 2.560 205 S HA 0.124 4.595 4.470 0.002 0.000 0.284 205 S C 1.905 176.706 174.600 0.335 0.000 1.327 205 S CA 0.184 58.506 58.200 0.203 0.000 1.055 205 S CB -0.119 63.161 63.200 0.133 0.000 0.868 205 S HN 1.666 nan 8.310 nan 0.000 0.506 206 C N 4.798 124.237 119.300 0.233 0.000 2.485 206 C HA 0.175 4.636 4.460 0.002 0.000 0.283 206 C C 1.897 176.886 174.990 -0.001 0.000 1.478 206 C CA -0.286 58.781 59.018 0.083 0.000 1.741 206 C CB -1.861 25.886 27.740 0.012 0.000 1.675 206 C HN 0.778 nan 8.230 nan 0.000 0.573 207 L N 1.508 122.777 121.223 0.076 0.000 2.492 207 L HA 0.368 4.710 4.340 0.002 0.000 0.223 207 L C 1.685 178.595 176.870 0.068 0.000 1.132 207 L CA 1.766 56.634 54.840 0.046 0.000 0.850 207 L CB -1.053 41.037 42.059 0.051 0.000 0.966 207 L HN 0.783 nan 8.230 nan 0.000 0.454 208 G N -1.423 107.463 108.800 0.143 0.000 2.760 208 G HA2 0.191 4.152 3.960 0.002 0.000 0.246 208 G HA3 0.191 4.152 3.960 0.002 0.000 0.246 208 G C 0.716 175.687 174.900 0.119 0.000 1.359 208 G CA -0.494 44.700 45.100 0.157 0.000 0.861 208 G HN 0.941 nan 8.290 nan 0.000 0.541 209 G N -1.527 107.333 108.800 0.100 0.000 2.195 209 G HA2 -0.182 3.779 3.960 0.002 0.000 0.246 209 G HA3 -0.182 3.779 3.960 0.002 0.000 0.246 209 G C 0.161 175.106 174.900 0.075 0.000 0.984 209 G CA 1.108 46.256 45.100 0.080 0.000 0.633 209 G HN 1.357 nan 8.290 nan 0.000 0.525 210 D N 1.040 121.496 120.400 0.092 0.000 2.382 210 D HA 0.350 4.991 4.640 0.002 0.000 0.245 210 D C 0.476 176.786 176.300 0.016 0.000 1.120 210 D CA 0.152 54.198 54.000 0.076 0.000 0.890 210 D CB 1.280 42.160 40.800 0.134 0.000 1.201 210 D HN 0.529 nan 8.370 nan 0.000 0.433 211 E N 1.664 121.869 120.200 0.009 0.000 2.259 211 E HA 0.373 4.724 4.350 0.002 0.000 0.281 211 E C -0.667 175.887 176.600 -0.076 0.000 1.027 211 E CA -0.400 55.982 56.400 -0.030 0.000 0.838 211 E CB 0.705 30.445 29.700 0.066 0.000 1.066 211 E HN 0.347 nan 8.360 nan 0.000 0.401 212 I N 4.158 124.534 120.570 -0.323 0.000 2.545 212 I HA 0.284 4.455 4.170 0.002 0.000 0.292 212 I C -1.062 174.944 176.117 -0.184 0.000 1.040 212 I CA -0.901 60.199 61.300 -0.333 0.000 1.068 212 I CB 1.287 38.829 38.000 -0.763 0.000 1.251 212 I HN 0.477 nan 8.210 nan 0.000 0.424 213 F N 6.160 125.990 119.950 -0.200 0.000 2.415 213 F HA 0.541 5.069 4.527 0.002 0.000 0.348 213 F C -0.161 175.621 175.800 -0.030 0.000 1.119 213 F CA -0.679 57.262 58.000 -0.098 0.000 1.069 213 F CB 1.451 40.413 39.000 -0.064 0.000 1.124 213 F HN 0.200 nan 8.300 nan 0.000 0.472 214 L N 5.471 126.773 121.223 0.131 0.000 2.381 214 L HA 0.638 4.979 4.340 0.002 0.000 0.274 214 L C -1.695 175.225 176.870 0.084 0.000 0.988 214 L CA -0.530 54.397 54.840 0.144 0.000 0.824 214 L CB 1.350 43.554 42.059 0.242 0.000 1.263 214 L HN 0.478 nan 8.230 nan 0.000 0.410 215 L N 5.401 126.671 121.223 0.077 0.000 2.309 215 L HA 0.674 5.015 4.340 0.002 0.000 0.282 215 L C -0.245 176.644 176.870 0.030 0.000 1.036 215 L CA -0.626 54.248 54.840 0.056 0.000 0.806 215 L CB 1.503 43.600 42.059 0.063 0.000 1.220 215 L HN 0.842 nan 8.230 nan 0.000 0.429 216 C N -0.915 118.393 119.300 0.013 0.000 3.340 216 C HA 0.644 5.105 4.460 0.002 0.000 0.333 216 C C -0.591 174.393 174.990 -0.010 0.000 1.464 216 C CA -1.035 57.981 59.018 -0.004 0.000 1.337 216 C CB 1.604 29.331 27.740 -0.021 0.000 1.740 216 C HN 0.678 nan 8.230 nan 0.000 0.450 217 D N 0.581 120.970 120.400 -0.018 0.000 2.383 217 D HA 0.310 4.951 4.640 0.002 0.000 0.248 217 D C -0.243 176.038 176.300 -0.032 0.000 1.170 217 D CA -0.172 53.815 54.000 -0.023 0.000 0.977 217 D CB 0.535 41.320 40.800 -0.024 0.000 1.120 217 D HN 0.475 nan 8.370 nan 0.000 0.481 218 K N 0.226 120.605 120.400 -0.036 0.000 2.511 218 K HA 0.146 4.467 4.320 0.002 0.000 0.277 218 K C -0.207 176.364 176.600 -0.049 0.000 1.025 218 K CA 0.252 56.512 56.287 -0.044 0.000 1.112 218 K CB -0.090 32.382 32.500 -0.047 0.000 0.859 218 K HN 0.298 nan 8.250 nan 0.000 0.485 219 V N -0.401 119.485 119.914 -0.047 0.000 3.130 219 V HA 0.330 4.451 4.120 0.002 0.000 0.310 219 V C -0.953 175.120 176.094 -0.033 0.000 1.158 219 V CA -1.276 60.998 62.300 -0.042 0.000 1.029 219 V CB 2.276 34.078 31.823 -0.036 0.000 1.057 219 V HN 0.501 nan 8.190 nan 0.000 0.436 220 Q N 2.062 121.848 119.800 -0.024 0.000 2.303 220 Q HA 0.298 4.639 4.340 0.002 0.000 0.257 220 Q C 0.937 176.955 176.000 0.030 0.000 0.941 220 Q CA -0.273 55.524 55.803 -0.011 0.000 0.931 220 Q CB 1.835 30.563 28.738 -0.015 0.000 1.215 220 Q HN 1.026 nan 8.270 nan 0.000 0.437 221 K N 1.948 122.375 120.400 0.045 0.000 2.218 221 K HA -0.190 4.131 4.320 0.002 0.000 0.205 221 K C 0.822 177.485 176.600 0.105 0.000 1.046 221 K CA 1.710 58.060 56.287 0.105 0.000 0.933 221 K CB 0.226 32.784 32.500 0.097 0.000 0.728 221 K HN 0.464 nan 8.250 nan 0.000 0.454 222 E N 0.815 121.052 120.200 0.061 0.000 2.479 222 E HA -0.044 4.307 4.350 0.002 0.000 0.193 222 E C -0.267 176.346 176.600 0.022 0.000 1.049 222 E CA 0.412 56.836 56.400 0.040 0.000 0.870 222 E CB 0.189 29.915 29.700 0.044 0.000 0.944 222 E HN 0.341 nan 8.360 nan 0.000 0.492 223 D N 0.398 120.813 120.400 0.025 0.000 2.945 223 D HA 0.325 4.966 4.640 0.002 0.000 0.340 223 D C -1.486 174.820 176.300 0.009 0.000 1.240 223 D CA -0.436 53.566 54.000 0.003 0.000 0.749 223 D CB -0.021 40.772 40.800 -0.011 0.000 1.217 223 D HN 0.089 nan 8.370 nan 0.000 0.514 224 I N 0.747 121.346 120.570 0.049 0.000 2.842 224 I HA 0.451 4.623 4.170 0.002 0.000 0.297 224 I C -1.859 174.359 176.117 0.168 0.000 1.380 224 I CA -0.375 60.975 61.300 0.083 0.000 1.018 224 I CB 1.763 39.822 38.000 0.099 0.000 1.311 224 I HN 0.145 nan 8.210 nan 0.000 0.439 225 E N 5.387 125.660 120.200 0.122 0.000 2.392 225 E HA 0.606 4.957 4.350 0.002 0.000 0.279 225 E C -1.792 174.863 176.600 0.092 0.000 0.964 225 E CA -1.023 55.481 56.400 0.173 0.000 0.777 225 E CB 2.143 31.869 29.700 0.042 0.000 1.249 225 E HN 0.218 nan 8.360 nan 0.000 0.449 226 V N 2.579 122.538 119.914 0.075 0.000 2.288 226 V HA 0.123 4.245 4.120 0.002 0.000 0.266 226 V C -1.141 174.957 176.094 0.007 0.000 1.048 226 V CA -0.602 61.598 62.300 -0.166 0.000 0.842 226 V CB -0.370 31.042 31.823 -0.685 0.000 1.064 226 V HN 0.600 nan 8.190 nan 0.000 0.472 227 Y N 5.960 126.171 120.300 -0.148 0.000 2.452 227 Y HA 0.529 5.080 4.550 0.001 0.000 0.348 227 Y C -0.461 175.342 175.900 -0.162 0.000 0.985 227 Y CA -1.198 56.844 58.100 -0.098 0.000 1.214 227 Y CB 0.401 38.800 38.460 -0.102 0.000 1.136 227 Y HN 0.484 nan 8.280 nan 0.000 0.523 228 F N 3.602 123.287 119.950 -0.442 0.000 2.404 228 F HA 0.526 5.054 4.527 0.002 0.000 0.339 228 F C 0.280 175.631 175.800 -0.748 0.000 1.105 228 F CA -0.343 57.392 58.000 -0.441 0.000 1.087 228 F CB 1.699 40.528 39.000 -0.284 0.000 1.143 228 F HN 0.474 nan 8.300 nan 0.000 0.491 229 T N -0.062 114.350 114.554 -0.237 0.000 2.933 229 T HA 0.872 5.223 4.350 0.002 0.000 0.305 229 T C -0.475 174.388 174.700 0.271 0.000 1.092 229 T CA -0.863 61.133 62.100 -0.173 0.000 1.008 229 T CB 1.647 70.364 68.868 -0.252 0.000 1.102 229 T HN 0.906 nan 8.240 nan 0.000 0.469 230 G N 0.930 110.007 108.800 0.462 0.000 2.721 230 G HA2 0.705 4.666 3.960 0.002 0.000 0.296 230 G HA3 0.705 4.666 3.960 0.002 0.000 0.296 230 G C -3.218 171.918 174.900 0.394 0.000 1.383 230 G CA -1.591 43.834 45.100 0.541 0.000 0.788 230 G HN 0.607 nan 8.290 nan 0.000 0.500 231 P HA 0.207 nan 4.420 nan 0.000 0.250 231 P C 0.897 178.323 177.300 0.210 0.000 1.161 231 P CA 1.844 65.072 63.100 0.214 0.000 0.863 231 P CB 0.267 32.076 31.700 0.181 0.000 0.827 232 G N 1.409 110.313 108.800 0.173 0.000 2.225 232 G HA2 -0.236 3.725 3.960 0.002 0.000 0.267 232 G HA3 -0.236 3.725 3.960 0.002 0.000 0.267 232 G C -0.452 174.583 174.900 0.226 0.000 1.024 232 G CA -0.127 45.062 45.100 0.149 0.000 0.784 232 G HN 0.544 nan 8.290 nan 0.000 0.507 233 W N 0.339 121.657 121.300 0.030 0.000 3.032 233 W HA 0.651 5.311 4.660 0.001 0.000 0.335 233 W C -0.658 175.878 176.519 0.028 0.000 1.154 233 W CA -0.606 56.749 57.345 0.017 0.000 1.204 233 W CB 1.294 30.760 29.460 0.011 0.000 1.416 233 W HN 0.494 nan 8.180 nan 0.000 0.521 234 E N 3.667 123.362 120.200 -0.841 0.000 2.381 234 E HA 0.748 5.100 4.350 0.002 0.000 0.286 234 E C -1.807 174.205 176.600 -0.980 0.000 0.960 234 E CA -1.039 54.797 56.400 -0.941 0.000 0.793 234 E CB 1.425 30.870 29.700 -0.426 0.000 1.225 234 E HN 0.732 nan 8.360 nan 0.000 0.420 235 A N 2.619 124.900 122.820 -0.899 0.000 2.606 235 A HA 0.721 5.043 4.320 0.002 0.000 0.293 235 A C -1.226 176.271 177.584 -0.144 0.000 1.082 235 A CA -0.970 50.803 52.037 -0.440 0.000 0.685 235 A CB 1.663 20.426 19.000 -0.396 0.000 1.284 235 A HN 0.577 nan 8.150 nan 0.000 0.408 236 R N 0.216 120.709 120.500 -0.011 0.000 2.428 236 R HA 0.529 4.870 4.340 0.002 0.000 0.294 236 R C 0.394 176.748 176.300 0.089 0.000 1.000 236 R CA -0.223 55.932 56.100 0.091 0.000 0.960 236 R CB 1.740 32.076 30.300 0.060 0.000 1.076 236 R HN 0.862 nan 8.270 nan 0.000 0.475 237 G N 1.231 110.132 108.800 0.168 0.000 2.349 237 G HA2 0.143 4.104 3.960 0.002 0.000 0.281 237 G HA3 0.143 4.104 3.960 0.002 0.000 0.281 237 G C -0.130 174.920 174.900 0.250 0.000 1.182 237 G CA -0.483 44.733 45.100 0.192 0.000 0.899 237 G HN 0.583 nan 8.290 nan 0.000 0.455 238 S N 1.161 117.002 115.700 0.235 0.000 2.549 238 S HA 0.712 5.183 4.470 0.002 0.000 0.279 238 S C -0.411 174.399 174.600 0.351 0.000 1.321 238 S CA -0.454 57.851 58.200 0.174 0.000 1.054 238 S CB 0.544 63.802 63.200 0.098 0.000 0.899 238 S HN 1.050 nan 8.310 nan 0.000 0.497 239 F N -1.898 118.108 119.950 0.093 0.000 2.719 239 F HA 0.712 5.240 4.527 0.002 0.000 0.309 239 F C -0.725 175.105 175.800 0.051 0.000 1.138 239 F CA -1.155 56.901 58.000 0.093 0.000 0.943 239 F CB 0.638 39.719 39.000 0.135 0.000 1.304 239 F HN 0.421 nan 8.300 nan 0.000 0.445 240 S N 1.042 116.878 115.700 0.227 0.000 2.632 240 S HA 0.224 4.696 4.470 0.002 0.000 0.271 240 S C 0.681 175.420 174.600 0.231 0.000 1.260 240 S CA -0.612 57.652 58.200 0.105 0.000 1.010 240 S CB 1.540 64.802 63.200 0.103 0.000 0.965 240 S HN 0.790 nan 8.310 nan 0.000 0.534 241 Q N 0.987 120.854 119.800 0.112 0.000 2.224 241 Q HA -0.055 4.286 4.340 0.002 0.000 0.203 241 Q C 2.015 178.117 176.000 0.169 0.000 0.970 241 Q CA 1.088 56.994 55.803 0.172 0.000 0.865 241 Q CB -0.272 28.515 28.738 0.082 0.000 0.922 241 Q HN 0.800 nan 8.270 nan 0.000 0.445 242 A N 1.234 124.130 122.820 0.126 0.000 2.172 242 A HA -0.138 4.184 4.320 0.002 0.000 0.216 242 A C 1.185 178.833 177.584 0.107 0.000 1.154 242 A CA 1.034 53.131 52.037 0.100 0.000 0.701 242 A CB -0.007 19.038 19.000 0.076 0.000 0.789 242 A HN 0.163 nan 8.150 nan 0.000 0.465 243 D N -0.490 120.000 120.400 0.150 0.000 2.349 243 D HA 0.078 4.720 4.640 0.002 0.000 0.224 243 D C 0.024 176.340 176.300 0.026 0.000 1.029 243 D CA 0.356 54.411 54.000 0.091 0.000 0.879 243 D CB 0.222 41.106 40.800 0.140 0.000 0.906 243 D HN 0.147 nan 8.370 nan 0.000 0.528 244 V N 2.004 121.961 119.914 0.073 0.000 2.356 244 V HA -0.010 4.111 4.120 0.002 0.000 0.258 244 V C -0.010 176.116 176.094 0.054 0.000 1.065 244 V CA -0.467 61.843 62.300 0.016 0.000 0.935 244 V CB 0.180 32.038 31.823 0.059 0.000 1.061 244 V HN 0.109 nan 8.190 nan 0.000 0.484 245 H N 7.024 126.060 119.070 -0.056 0.000 2.864 245 H HA 0.302 4.859 4.556 0.002 0.000 0.281 245 H C 0.947 176.262 175.328 -0.023 0.000 1.093 245 H CA -0.319 55.708 56.048 -0.034 0.000 1.453 245 H CB 0.050 29.786 29.762 -0.044 0.000 1.462 245 H HN 0.517 nan 8.280 nan 0.000 0.480 246 R N 3.998 124.261 120.500 -0.395 0.000 3.502 246 R HA -0.326 4.015 4.340 0.002 0.000 0.266 246 R C 0.225 176.422 176.300 -0.171 0.000 1.077 246 R CA 1.094 56.993 56.100 -0.335 0.000 0.718 246 R CB -2.490 27.502 30.300 -0.515 0.000 1.120 246 R HN 1.106 nan 8.270 nan 0.000 0.457 247 Q N -3.631 116.108 119.800 -0.102 0.000 2.426 247 Q HA -0.247 4.094 4.340 0.002 0.000 0.254 247 Q C 0.385 176.351 176.000 -0.056 0.000 1.017 247 Q CA 1.530 57.295 55.803 -0.063 0.000 1.083 247 Q CB -1.955 26.747 28.738 -0.061 0.000 1.552 247 Q HN 0.299 nan 8.270 nan 0.000 0.532 248 V N -1.621 118.261 119.914 -0.053 0.000 3.382 248 V HA 0.638 4.759 4.120 0.002 0.000 0.296 248 V C 0.120 176.221 176.094 0.013 0.000 1.529 248 V CA 0.592 62.878 62.300 -0.023 0.000 1.048 248 V CB 1.344 33.150 31.823 -0.028 0.000 0.878 248 V HN 0.585 nan 8.190 nan 0.000 0.442 249 A N 0.290 123.122 122.820 0.020 0.000 2.574 249 A HA 0.834 5.156 4.320 0.002 0.000 0.297 249 A C -1.434 176.119 177.584 -0.052 0.000 1.062 249 A CA -0.368 51.682 52.037 0.022 0.000 0.686 249 A CB 1.673 20.730 19.000 0.095 0.000 1.285 249 A HN 0.145 nan 8.150 nan 0.000 0.403 250 I N 1.315 121.818 120.570 -0.111 0.000 2.582 250 I HA 0.490 4.661 4.170 0.002 0.000 0.292 250 I C -0.996 174.989 176.117 -0.219 0.000 1.066 250 I CA -1.054 60.111 61.300 -0.225 0.000 1.053 250 I CB 2.278 40.065 38.000 -0.355 0.000 1.241 250 I HN 0.330 nan 8.210 nan 0.000 0.421 251 V N 6.664 126.401 119.914 -0.294 0.000 2.409 251 V HA 0.525 4.647 4.120 0.002 0.000 0.291 251 V C -0.569 175.473 176.094 -0.087 0.000 1.020 251 V CA -0.429 61.632 62.300 -0.398 0.000 0.848 251 V CB 1.195 32.638 31.823 -0.633 0.000 0.990 251 V HN 0.605 nan 8.190 nan 0.000 0.430 252 F N 3.337 123.224 119.950 -0.105 0.000 2.706 252 F HA 0.842 5.370 4.527 0.002 0.000 0.328 252 F C -0.470 175.384 175.800 0.089 0.000 1.123 252 F CA -1.519 56.517 58.000 0.060 0.000 0.978 252 F CB 1.567 40.630 39.000 0.105 0.000 1.404 252 F HN 0.183 nan 8.300 nan 0.000 0.497 253 R N 0.287 120.977 120.500 0.317 0.000 2.732 253 R HA 0.533 4.874 4.340 0.002 0.000 0.278 253 R C -0.821 175.660 176.300 0.302 0.000 0.976 253 R CA -0.826 55.366 56.100 0.153 0.000 0.963 253 R CB 2.095 32.472 30.300 0.129 0.000 1.150 253 R HN 0.912 nan 8.270 nan 0.000 0.478 254 T N 0.328 114.957 114.554 0.124 0.000 2.907 254 T HA 0.276 4.627 4.350 0.002 0.000 0.298 254 T C -1.975 172.708 174.700 -0.028 0.000 1.017 254 T CA -1.407 60.688 62.100 -0.008 0.000 1.118 254 T CB 1.086 69.903 68.868 -0.085 0.000 0.948 254 T HN 0.324 nan 8.240 nan 0.000 0.531 255 P HA 0.358 nan 4.420 nan 0.000 0.276 255 P C -2.856 174.497 177.300 0.088 0.000 1.244 255 P CA -1.978 61.109 63.100 -0.021 0.000 0.801 255 P CB -0.182 31.477 31.700 -0.069 0.000 1.006 256 P HA 0.134 nan 4.420 nan 0.000 0.275 256 P C -0.272 176.989 177.300 -0.064 0.000 1.227 256 P CA 0.080 63.188 63.100 0.012 0.000 0.781 256 P CB 0.053 31.759 31.700 0.011 0.000 0.906 257 Y N 3.207 123.099 120.300 -0.680 0.000 2.335 257 Y HA 0.238 4.789 4.550 0.002 0.000 0.348 257 Y C 1.695 177.100 175.900 -0.826 0.000 1.280 257 Y CA -0.137 57.221 58.100 -1.236 0.000 1.504 257 Y CB 0.228 37.712 38.460 -1.627 0.000 1.366 257 Y HN 0.517 nan 8.280 nan 0.000 0.621 258 A N 1.250 122.745 122.820 -2.208 0.000 1.933 258 A HA -0.112 4.209 4.320 0.002 0.000 0.218 258 A C 0.590 177.667 177.584 -0.846 0.000 1.175 258 A CA 1.766 52.999 52.037 -1.341 0.000 0.628 258 A CB -0.537 17.631 19.000 -1.387 0.000 0.814 258 A HN 0.694 nan 8.150 nan 0.000 0.444 259 D N -1.618 118.226 120.400 -0.928 0.000 2.381 259 D HA 0.392 5.033 4.640 0.002 0.000 0.235 259 D C -2.367 173.857 176.300 -0.128 0.000 1.068 259 D CA -1.917 51.886 54.000 -0.329 0.000 0.832 259 D CB 1.726 42.430 40.800 -0.161 0.000 1.101 259 D HN -0.040 nan 8.370 nan 0.000 0.515 260 P HA 0.073 nan 4.420 nan 0.000 0.227 260 P C 0.342 177.636 177.300 -0.010 0.000 1.161 260 P CA 0.349 63.420 63.100 -0.049 0.000 0.788 260 P CB 0.477 32.148 31.700 -0.047 0.000 0.822 261 S N -0.407 115.285 115.700 -0.014 0.000 2.506 261 S HA 0.198 4.669 4.470 0.002 0.000 0.245 261 S C 0.299 174.904 174.600 0.008 0.000 1.088 261 S CA -0.416 57.783 58.200 -0.002 0.000 1.099 261 S CB -0.748 62.443 63.200 -0.014 0.000 0.805 261 S HN -0.025 nan 8.310 nan 0.000 0.461 262 L N 2.421 123.660 121.223 0.027 0.000 2.573 262 L HA -0.022 4.319 4.340 0.002 0.000 0.290 262 L C 1.352 178.233 176.870 0.019 0.000 1.247 262 L CA 1.229 56.090 54.840 0.035 0.000 0.876 262 L CB 0.420 42.504 42.059 0.042 0.000 1.123 262 L HN 0.254 nan 8.230 nan 0.000 0.505 263 Q N 2.718 122.526 119.800 0.013 0.000 2.322 263 Q HA 0.453 4.794 4.340 0.002 0.000 0.250 263 Q C -0.250 175.751 176.000 0.002 0.000 0.853 263 Q CA 0.643 56.448 55.803 0.004 0.000 0.951 263 Q CB 0.881 29.619 28.738 -0.001 0.000 1.114 263 Q HN 0.705 nan 8.270 nan 0.000 0.523 264 A N 1.284 124.105 122.820 0.002 0.000 2.587 264 A HA 0.682 5.003 4.320 0.002 0.000 0.293 264 A C -2.731 174.844 177.584 -0.014 0.000 1.087 264 A CA -1.423 50.611 52.037 -0.006 0.000 0.692 264 A CB 0.935 19.932 19.000 -0.005 0.000 1.291 264 A HN -0.165 nan 8.150 nan 0.000 0.407 265 P HA 0.282 nan 4.420 nan 0.000 0.267 265 P C -0.911 176.358 177.300 -0.051 0.000 1.201 265 P CA 0.129 63.200 63.100 -0.049 0.000 0.775 265 P CB 0.501 32.165 31.700 -0.060 0.000 0.854 266 V N 3.173 123.039 119.914 -0.081 0.000 2.577 266 V HA 0.362 4.483 4.120 0.002 0.000 0.303 266 V C 0.127 176.178 176.094 -0.072 0.000 1.042 266 V CA -0.693 61.555 62.300 -0.085 0.000 0.872 266 V CB 1.768 33.471 31.823 -0.201 0.000 0.998 266 V HN 0.431 nan 8.190 nan 0.000 0.423 267 R N 3.614 124.102 120.500 -0.020 0.000 2.265 267 R HA 0.717 5.058 4.340 0.002 0.000 0.314 267 R C -0.663 175.689 176.300 0.087 0.000 1.053 267 R CA -0.200 55.904 56.100 0.006 0.000 0.931 267 R CB 1.382 31.686 30.300 0.007 0.000 1.024 267 R HN 0.714 nan 8.270 nan 0.000 0.457 268 V N 0.148 120.156 119.914 0.156 0.000 3.102 268 V HA 0.644 4.765 4.120 0.002 0.000 0.312 268 V C -0.572 175.652 176.094 0.216 0.000 1.135 268 V CA -0.874 61.594 62.300 0.280 0.000 1.022 268 V CB 2.224 34.378 31.823 0.552 0.000 1.056 268 V HN 0.706 nan 8.190 nan 0.000 0.436 269 S N 2.667 118.465 115.700 0.164 0.000 2.651 269 S HA 0.781 5.252 4.470 0.002 0.000 0.291 269 S C -0.482 174.037 174.600 -0.135 0.000 1.141 269 S CA -0.606 57.611 58.200 0.029 0.000 1.027 269 S CB 1.282 64.486 63.200 0.006 0.000 1.043 269 S HN 1.034 nan 8.310 nan 0.000 0.530 270 M N 3.236 122.690 119.600 -0.244 0.000 2.267 270 M HA 0.421 4.903 4.480 0.002 0.000 0.289 270 M C -1.990 174.139 176.300 -0.285 0.000 1.043 270 M CA -0.344 54.633 55.300 -0.540 0.000 0.928 270 M CB 1.436 33.615 32.600 -0.702 0.000 1.613 270 M HN 0.845 nan 8.290 nan 0.000 0.450 271 Q N 3.290 122.949 119.800 -0.234 0.000 2.435 271 Q HA 0.494 4.835 4.340 0.002 0.000 0.282 271 Q C -1.835 174.127 176.000 -0.064 0.000 1.020 271 Q CA -1.223 54.522 55.803 -0.096 0.000 0.820 271 Q CB 1.965 30.696 28.738 -0.012 0.000 1.436 271 Q HN 0.578 nan 8.270 nan 0.000 0.395 272 L N 1.894 123.079 121.223 -0.064 0.000 2.410 272 L HA 0.383 4.724 4.340 0.002 0.000 0.273 272 L C 0.001 176.844 176.870 -0.044 0.000 1.152 272 L CA 0.787 55.591 54.840 -0.061 0.000 0.855 272 L CB 0.504 42.526 42.059 -0.061 0.000 1.129 272 L HN 0.708 nan 8.230 nan 0.000 0.463 273 R N 3.345 123.814 120.500 -0.052 0.000 2.513 273 R HA 0.451 4.792 4.340 0.002 0.000 0.301 273 R C -0.666 175.579 176.300 -0.092 0.000 0.968 273 R CA -0.797 55.238 56.100 -0.108 0.000 0.872 273 R CB 1.059 31.222 30.300 -0.228 0.000 1.177 273 R HN 0.613 nan 8.270 nan 0.000 0.444 274 R N 6.017 126.459 120.500 -0.096 0.000 2.215 274 R HA 0.285 4.626 4.340 0.002 0.000 0.337 274 R C -2.031 174.213 176.300 -0.094 0.000 1.010 274 R CA -1.894 54.159 56.100 -0.079 0.000 0.871 274 R CB 1.081 31.335 30.300 -0.076 0.000 1.134 274 R HN 0.444 nan 8.270 nan 0.000 0.477 275 P HA -0.238 nan 4.420 nan 0.000 0.216 275 P C 1.112 178.367 177.300 -0.075 0.000 1.153 275 P CA 1.677 64.723 63.100 -0.090 0.000 0.858 275 P CB 0.237 31.892 31.700 -0.074 0.000 0.789 276 S N -0.073 115.590 115.700 -0.062 0.000 2.387 276 S HA -0.203 4.268 4.470 0.002 0.000 0.230 276 S C 1.431 175.995 174.600 -0.060 0.000 1.035 276 S CA 1.864 60.032 58.200 -0.053 0.000 1.014 276 S CB -1.171 62.001 63.200 -0.048 0.000 0.836 276 S HN 0.264 nan 8.310 nan 0.000 0.466 277 D N -0.345 120.013 120.400 -0.071 0.000 2.540 277 D HA 0.188 4.829 4.640 0.002 0.000 0.229 277 D C 0.603 176.857 176.300 -0.077 0.000 1.250 277 D CA -0.348 53.610 54.000 -0.070 0.000 0.817 277 D CB -0.508 40.249 40.800 -0.072 0.000 1.060 277 D HN 0.444 nan 8.370 nan 0.000 0.508 278 R N -0.061 120.384 120.500 -0.093 0.000 4.016 278 R HA -0.173 4.168 4.340 0.002 0.000 0.385 278 R C -0.472 175.758 176.300 -0.117 0.000 1.158 278 R CA 1.151 57.181 56.100 -0.117 0.000 1.117 278 R CB -1.965 28.273 30.300 -0.103 0.000 1.635 278 R HN 0.454 nan 8.270 nan 0.000 0.560 279 E N 1.077 121.220 120.200 -0.095 0.000 2.392 279 E HA 0.350 4.701 4.350 0.002 0.000 0.259 279 E C 0.190 176.740 176.600 -0.084 0.000 1.108 279 E CA 0.127 56.478 56.400 -0.080 0.000 0.916 279 E CB 0.658 30.317 29.700 -0.068 0.000 0.989 279 E HN 0.126 nan 8.360 nan 0.000 0.432 280 L N 0.741 121.928 121.223 -0.060 0.000 2.333 280 L HA 0.321 4.663 4.340 0.002 0.000 0.263 280 L C 0.154 177.006 176.870 -0.030 0.000 1.014 280 L CA -0.876 53.938 54.840 -0.043 0.000 0.820 280 L CB 2.038 44.087 42.059 -0.017 0.000 1.352 280 L HN 0.577 nan 8.230 nan 0.000 0.421 281 S N -0.550 115.135 115.700 -0.026 0.000 2.693 281 S HA 0.412 4.883 4.470 0.002 0.000 0.276 281 S C -0.228 174.363 174.600 -0.014 0.000 1.192 281 S CA -0.875 57.310 58.200 -0.024 0.000 0.994 281 S CB 1.061 64.243 63.200 -0.030 0.000 1.012 281 S HN 0.577 nan 8.310 nan 0.000 0.550 282 E N 2.121 122.313 120.200 -0.013 0.000 2.404 282 E HA 0.224 4.575 4.350 0.002 0.000 0.261 282 E C -2.014 174.579 176.600 -0.012 0.000 1.074 282 E CA -1.513 54.883 56.400 -0.007 0.000 0.917 282 E CB 0.090 29.786 29.700 -0.006 0.000 0.965 282 E HN 0.536 nan 8.360 nan 0.000 0.433 283 P HA 0.075 nan 4.420 nan 0.000 0.274 283 P C -0.755 176.534 177.300 -0.017 0.000 1.237 283 P CA -0.070 63.018 63.100 -0.020 0.000 0.793 283 P CB 0.785 32.479 31.700 -0.010 0.000 0.977 284 M N 1.461 121.044 119.600 -0.028 0.000 2.253 284 M HA 0.256 4.737 4.480 0.002 0.000 0.314 284 M C -0.327 175.982 176.300 0.015 0.000 1.019 284 M CA -0.788 54.511 55.300 -0.002 0.000 0.932 284 M CB 1.759 34.361 32.600 0.004 0.000 1.606 284 M HN 0.300 nan 8.290 nan 0.000 0.430 285 E N 2.293 122.513 120.200 0.034 0.000 2.398 285 E HA 0.411 4.763 4.350 0.002 0.000 0.263 285 E C -1.221 175.448 176.600 0.116 0.000 1.046 285 E CA 0.255 56.686 56.400 0.052 0.000 0.908 285 E CB 0.643 30.353 29.700 0.017 0.000 0.963 285 E HN 0.398 nan 8.360 nan 0.000 0.431 286 F N 0.410 120.333 119.950 -0.045 0.000 2.596 286 F HA 0.278 4.806 4.527 0.002 0.000 0.311 286 F C -1.287 174.448 175.800 -0.109 0.000 1.116 286 F CA -0.532 57.431 58.000 -0.062 0.000 0.957 286 F CB 1.715 40.704 39.000 -0.019 0.000 1.250 286 F HN 0.275 nan 8.300 nan 0.000 0.444 287 Q N 4.896 124.193 119.800 -0.839 0.000 2.341 287 Q HA 0.298 4.639 4.340 0.002 0.000 0.268 287 Q C -1.639 173.971 176.000 -0.651 0.000 1.013 287 Q CA -0.901 54.578 55.803 -0.539 0.000 0.798 287 Q CB 2.097 30.618 28.738 -0.362 0.000 1.253 287 Q HN 0.572 nan 8.270 nan 0.000 0.457 288 Y N 2.127 122.289 120.300 -0.232 0.000 2.319 288 Y HA 0.279 4.830 4.550 0.002 0.000 0.328 288 Y C 0.076 175.875 175.900 -0.169 0.000 1.133 288 Y CA 0.008 58.014 58.100 -0.156 0.000 1.265 288 Y CB 0.630 38.894 38.460 -0.326 0.000 1.218 288 Y HN 0.405 nan 8.280 nan 0.000 0.508 289 L N 5.821 127.090 121.223 0.077 0.000 2.333 289 L HA 0.542 4.883 4.340 0.002 0.000 0.269 289 L C -2.359 174.543 176.870 0.054 0.000 1.010 289 L CA -2.514 52.339 54.840 0.021 0.000 0.818 289 L CB 2.037 44.089 42.059 -0.013 0.000 1.306 289 L HN 0.403 nan 8.230 nan 0.000 0.430 290 P HA -0.014 nan 4.420 nan 0.000 0.268 290 P C -1.148 176.189 177.300 0.061 0.000 1.205 290 P CA -0.102 63.024 63.100 0.044 0.000 0.771 290 P CB 0.890 32.607 31.700 0.028 0.000 0.858 291 D N 1.874 122.321 120.400 0.078 0.000 2.350 291 D HA 0.289 4.930 4.640 0.002 0.000 0.249 291 D C -0.290 176.091 176.300 0.134 0.000 1.119 291 D CA 0.410 54.464 54.000 0.090 0.000 0.886 291 D CB 0.289 41.141 40.800 0.086 0.000 1.195 291 D HN 0.321 nan 8.370 nan 0.000 0.437 292 T N 0.412 115.016 114.554 0.084 0.000 3.170 292 T HA 0.478 4.830 4.350 0.002 0.000 0.315 292 T C -0.655 174.020 174.700 -0.042 0.000 0.967 292 T CA -1.091 61.064 62.100 0.091 0.000 1.024 292 T CB 0.998 69.921 68.868 0.092 0.000 1.018 292 T HN 0.275 nan 8.240 nan 0.000 0.449 293 D N 1.839 122.108 120.400 -0.218 0.000 2.506 293 D HA 0.368 5.010 4.640 0.002 0.000 0.272 293 D C 0.573 176.793 176.300 -0.133 0.000 1.214 293 D CA -0.748 53.131 54.000 -0.201 0.000 1.067 293 D CB 0.376 40.992 40.800 -0.308 0.000 1.117 293 D HN 0.230 nan 8.370 nan 0.000 0.578 294 D N -1.155 119.188 120.400 -0.095 0.000 2.178 294 D HA -0.072 4.570 4.640 0.002 0.000 0.202 294 D C 1.982 178.259 176.300 -0.038 0.000 0.974 294 D CA 0.871 54.841 54.000 -0.050 0.000 0.841 294 D CB 0.001 40.778 40.800 -0.039 0.000 0.953 294 D HN 0.330 nan 8.370 nan 0.000 0.478 295 R N -0.084 120.374 120.500 -0.070 0.000 2.082 295 R HA -0.103 4.238 4.340 0.002 0.000 0.234 295 R C 2.266 178.618 176.300 0.086 0.000 1.136 295 R CA 1.239 57.332 56.100 -0.011 0.000 0.935 295 R CB -0.768 29.517 30.300 -0.026 0.000 0.842 295 R HN 0.476 nan 8.270 nan 0.000 0.430 296 H N -0.310 118.760 119.070 0.001 0.000 2.289 296 H HA -0.153 4.404 4.556 0.002 0.000 0.296 296 H C 2.449 177.777 175.328 0.001 0.000 1.091 296 H CA 1.203 57.252 56.048 0.002 0.000 1.274 296 H CB -0.054 29.709 29.762 0.003 0.000 1.364 296 H HN 0.013 nan 8.280 nan 0.000 0.490 297 R N 0.956 121.531 120.500 0.125 0.000 2.096 297 R HA -0.156 4.185 4.340 0.002 0.000 0.240 297 R C 2.200 178.525 176.300 0.041 0.000 1.139 297 R CA 1.356 57.493 56.100 0.061 0.000 0.952 297 R CB -0.698 29.618 30.300 0.027 0.000 0.854 297 R HN 0.276 nan 8.270 nan 0.000 0.436 298 I N 0.522 121.111 120.570 0.032 0.000 2.286 298 I HA -0.175 3.997 4.170 0.002 0.000 0.248 298 I C 1.977 178.106 176.117 0.021 0.000 1.115 298 I CA 1.506 62.814 61.300 0.013 0.000 1.392 298 I CB -0.314 37.686 38.000 0.001 0.000 1.065 298 I HN 0.254 nan 8.210 nan 0.000 0.418 299 E N 0.771 120.998 120.200 0.045 0.000 2.072 299 E HA -0.205 4.146 4.350 0.002 0.000 0.190 299 E C 2.030 178.657 176.600 0.045 0.000 0.982 299 E CA 1.503 57.931 56.400 0.047 0.000 0.803 299 E CB -0.210 29.526 29.700 0.060 0.000 0.755 299 E HN 0.542 nan 8.360 nan 0.000 0.453 300 E N 0.151 120.377 120.200 0.044 0.000 2.153 300 E HA -0.187 4.164 4.350 0.002 0.000 0.194 300 E C 1.877 178.498 176.600 0.034 0.000 0.988 300 E CA 1.016 57.437 56.400 0.035 0.000 0.811 300 E CB -0.085 29.634 29.700 0.033 0.000 0.746 300 E HN 0.165 nan 8.360 nan 0.000 0.466 301 K N 1.211 121.628 120.400 0.028 0.000 2.228 301 K HA -0.087 4.235 4.320 0.002 0.000 0.202 301 K C 2.154 178.766 176.600 0.021 0.000 1.051 301 K CA 0.395 56.693 56.287 0.018 0.000 0.960 301 K CB 0.182 32.682 32.500 0.001 0.000 0.743 301 K HN -0.078 nan 8.250 nan 0.000 0.458 302 R N 1.659 122.175 120.500 0.026 0.000 2.064 302 R HA -0.115 4.226 4.340 0.002 0.000 0.228 302 R C 2.099 178.487 176.300 0.147 0.000 1.144 302 R CA 2.059 58.176 56.100 0.029 0.000 0.932 302 R CB -0.178 30.134 30.300 0.020 0.000 0.833 302 R HN 0.150 nan 8.270 nan 0.000 0.429 303 K N 0.992 121.505 120.400 0.188 0.000 2.360 303 K HA -0.168 4.154 4.320 0.002 0.000 0.201 303 K C 1.372 178.075 176.600 0.171 0.000 1.046 303 K CA 1.621 58.054 56.287 0.242 0.000 0.940 303 K CB -0.226 32.331 32.500 0.095 0.000 0.748 303 K HN 0.317 nan 8.250 nan 0.000 0.465 304 R N 1.177 121.750 120.500 0.122 0.000 2.480 304 R HA 0.098 4.439 4.340 0.002 0.000 0.277 304 R C 0.043 176.406 176.300 0.106 0.000 1.008 304 R CA 0.408 56.561 56.100 0.087 0.000 1.090 304 R CB 0.088 30.418 30.300 0.049 0.000 1.234 304 R HN 0.225 nan 8.270 nan 0.000 0.549 305 T N -5.178 109.475 114.554 0.166 0.000 3.253 305 T HA 0.120 4.471 4.350 0.002 0.000 0.299 305 T C 0.597 175.423 174.700 0.209 0.000 0.927 305 T CA -0.438 61.745 62.100 0.139 0.000 0.926 305 T CB -0.459 68.437 68.868 0.047 0.000 1.183 305 T HN 0.089 nan 8.240 nan 0.000 0.557 306 Y N 3.026 123.375 120.300 0.082 0.000 2.114 306 Y HA -0.126 4.426 4.550 0.002 0.000 0.282 306 Y C 2.486 178.463 175.900 0.129 0.000 1.165 306 Y CA 1.874 60.047 58.100 0.122 0.000 1.148 306 Y CB -0.215 38.290 38.460 0.076 0.000 0.972 306 Y HN 0.244 nan 8.280 nan 0.000 0.504 307 E N -0.723 119.629 120.200 0.254 0.000 2.006 307 E HA -0.145 4.207 4.350 0.002 0.000 0.192 307 E C 2.206 178.881 176.600 0.124 0.000 0.993 307 E CA 1.839 58.330 56.400 0.151 0.000 0.808 307 E CB -1.314 28.449 29.700 0.105 0.000 0.764 307 E HN 0.351 nan 8.360 nan 0.000 0.449 308 T N 1.299 115.930 114.554 0.127 0.000 2.869 308 T HA -0.154 4.197 4.350 0.002 0.000 0.270 308 T C 1.416 176.213 174.700 0.163 0.000 1.082 308 T CA 1.191 63.359 62.100 0.114 0.000 1.123 308 T CB -0.266 68.663 68.868 0.101 0.000 0.856 308 T HN 0.095 nan 8.240 nan 0.000 0.499 309 F N 1.374 121.327 119.950 0.006 0.000 2.274 309 F HA 0.287 4.815 4.527 0.002 0.000 0.288 309 F C 1.970 177.759 175.800 -0.017 0.000 1.069 309 F CA 0.403 58.392 58.000 -0.019 0.000 1.343 309 F CB -0.110 38.857 39.000 -0.055 0.000 1.089 309 F HN -0.126 nan 8.300 nan 0.000 0.517 310 K N -0.178 120.163 120.400 -0.097 0.000 2.160 310 K HA -0.196 4.125 4.320 0.002 0.000 0.206 310 K C 2.393 178.888 176.600 -0.176 0.000 1.047 310 K CA 1.496 57.666 56.287 -0.195 0.000 0.930 310 K CB -0.499 31.988 32.500 -0.022 0.000 0.720 310 K HN 0.249 nan 8.250 nan 0.000 0.450 311 S N 1.123 116.771 115.700 -0.087 0.000 2.348 311 S HA -0.120 4.351 4.470 0.002 0.000 0.221 311 S C 1.908 176.448 174.600 -0.099 0.000 1.033 311 S CA 1.095 59.258 58.200 -0.061 0.000 1.010 311 S CB -0.177 63.017 63.200 -0.010 0.000 0.891 311 S HN 0.220 nan 8.310 nan 0.000 0.442 312 I N 1.191 121.689 120.570 -0.121 0.000 2.315 312 I HA -0.193 3.979 4.170 0.002 0.000 0.248 312 I C 2.575 178.562 176.117 -0.217 0.000 1.117 312 I CA 1.052 62.280 61.300 -0.121 0.000 1.404 312 I CB -0.442 37.539 38.000 -0.032 0.000 1.071 312 I HN 0.368 nan 8.210 nan 0.000 0.419 313 M N 1.283 120.629 119.600 -0.424 0.000 2.163 313 M HA -0.218 4.264 4.480 0.002 0.000 0.258 313 M C 1.395 177.573 176.300 -0.204 0.000 1.071 313 M CA 1.671 56.727 55.300 -0.407 0.000 1.093 313 M CB -0.762 31.526 32.600 -0.519 0.000 1.285 313 M HN 0.227 nan 8.290 nan 0.000 0.420 314 K N 0.000 120.303 120.400 -0.162 0.000 2.780 314 K HA 0.000 4.321 4.320 0.002 0.000 0.191 314 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 314 K CB 0.000 32.455 32.500 -0.076 0.000 1.064 314 K HN 0.000 nan 8.250 nan 0.000 0.543