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 1n7z_1_C DATA FIRST_RESID 7 DATA SEQUENCE IYRAIVTSKF RTEKXLNFYN SIGSGPDKNT IFITFGRSEP WSSNENEVGF DATA SEQUENCE APPYPTDSVL GVTDXWTHXX GTVKVLPSXL DAVIPRRDWG DTRYPDPYTF DATA SEQUENCE RINDIVVCNS APYNATESGA GWLVYRCLDV PDTGXcSIAS LTDKDEcLKL DATA SEQUENCE GGKWTPSARS XTPPEGRGDA EGTIEPGDGY VWEYLFEIPP DVSINRCTNE DATA SEQUENCE YIVVPWPEEL KEDPTRWGYE DNLTWQQDDF GLIYRVKANT IRFKAYLDSV DATA SEQUENCE YFPEAALPGN KGFRQISIIT NPLEAKAHPN DPNVKAEKDY YDPEDLXRHS DATA SEQUENCE GEXIYXENRP PIIXAXDQTE EINILFTF 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.206 176.117 0.148 0.000 1.063 7 I CA 0.000 61.393 61.300 0.155 0.000 1.566 7 I CB 0.000 38.065 38.000 0.108 0.000 1.214 8 Y N 2.698 122.999 120.300 0.001 0.000 2.600 8 Y HA 0.429 4.978 4.550 -0.001 0.000 0.351 8 Y C 0.398 176.298 175.900 0.001 0.000 1.042 8 Y CA -0.325 57.775 58.100 -0.000 0.000 1.333 8 Y CB 0.361 38.820 38.460 -0.001 0.000 1.172 8 Y HN 0.211 nan 8.280 nan 0.000 0.517 9 R N 2.713 123.255 120.500 0.071 0.000 2.248 9 R HA 0.631 4.970 4.340 -0.001 0.000 0.337 9 R C -0.212 176.113 176.300 0.042 0.000 1.106 9 R CA -0.293 55.836 56.100 0.049 0.000 0.959 9 R CB 0.433 30.744 30.300 0.018 0.000 1.075 9 R HN 0.631 nan 8.270 nan 0.000 0.480 10 A N 4.016 126.868 122.820 0.053 0.000 2.354 10 A HA 0.845 5.164 4.320 -0.001 0.000 0.321 10 A C -0.325 177.277 177.584 0.029 0.000 1.125 10 A CA -0.881 51.179 52.037 0.037 0.000 0.799 10 A CB 1.048 20.075 19.000 0.045 0.000 1.293 10 A HN 0.805 nan 8.150 nan 0.000 0.452 11 I N -1.549 119.031 120.570 0.017 0.000 3.006 11 I HA 0.739 4.909 4.170 -0.001 0.000 0.306 11 I C -0.946 175.177 176.117 0.009 0.000 1.250 11 I CA -1.254 60.061 61.300 0.024 0.000 0.996 11 I CB 2.207 40.226 38.000 0.031 0.000 1.261 11 I HN 0.534 nan 8.210 nan 0.000 0.442 12 V N 0.654 120.589 119.914 0.036 0.000 2.394 12 V HA 0.663 4.783 4.120 -0.001 0.000 0.282 12 V C 0.626 176.778 176.094 0.096 0.000 1.031 12 V CA -0.014 62.305 62.300 0.033 0.000 0.881 12 V CB 0.666 32.569 31.823 0.133 0.000 0.982 12 V HN 0.987 nan 8.190 nan 0.000 0.451 13 T N 1.669 116.275 114.554 0.087 0.000 2.788 13 T HA 0.213 4.563 4.350 -0.001 0.000 0.287 13 T C 1.202 176.011 174.700 0.182 0.000 1.007 13 T CA 0.374 62.543 62.100 0.115 0.000 1.005 13 T CB 1.088 70.010 68.868 0.089 0.000 1.012 13 T HN 0.680 nan 8.240 nan 0.000 0.530 14 S N 0.150 115.941 115.700 0.150 0.000 2.447 14 S HA -0.047 4.422 4.470 -0.001 0.000 0.233 14 S C 1.893 176.608 174.600 0.191 0.000 1.006 14 S CA 0.689 58.982 58.200 0.155 0.000 0.957 14 S CB -0.321 62.949 63.200 0.117 0.000 0.773 14 S HN 0.690 nan 8.310 nan 0.000 0.507 15 K N 0.566 121.100 120.400 0.223 0.000 2.209 15 K HA -0.034 4.285 4.320 -0.001 0.000 0.204 15 K C 1.661 178.492 176.600 0.385 0.000 1.048 15 K CA 0.940 57.416 56.287 0.315 0.000 0.940 15 K CB -0.290 32.382 32.500 0.288 0.000 0.729 15 K HN 0.414 nan 8.250 nan 0.000 0.451 16 F N 2.066 122.104 119.950 0.148 0.000 2.216 16 F HA -0.201 4.326 4.527 -0.001 0.000 0.300 16 F C 2.223 178.095 175.800 0.120 0.000 1.085 16 F CA 0.878 58.958 58.000 0.133 0.000 1.326 16 F CB 0.207 39.269 39.000 0.103 0.000 1.027 16 F HN -0.030 nan 8.300 nan 0.000 0.497 17 R N -0.589 119.988 120.500 0.129 0.000 2.092 17 R HA -0.104 4.235 4.340 -0.001 0.000 0.231 17 R C 1.982 178.270 176.300 -0.021 0.000 1.119 17 R CA 1.770 57.882 56.100 0.019 0.000 0.970 17 R CB -0.852 29.495 30.300 0.079 0.000 0.864 17 R HN 0.240 nan 8.270 nan 0.000 0.440 18 T N 0.770 115.309 114.554 -0.026 0.000 2.857 18 T HA -0.126 4.224 4.350 -0.001 0.000 0.266 18 T C 1.624 176.178 174.700 -0.244 0.000 1.048 18 T CA 1.321 63.285 62.100 -0.226 0.000 1.139 18 T CB -0.081 68.526 68.868 -0.436 0.000 0.874 18 T HN 0.234 nan 8.240 nan 0.000 0.455 19 E N 1.662 121.880 120.200 0.030 0.000 2.058 19 E HA -0.045 4.305 4.350 -0.001 0.000 0.194 19 E C 0.959 177.553 176.600 -0.011 0.000 0.997 19 E CA 1.268 57.774 56.400 0.177 0.000 0.801 19 E CB -0.094 29.857 29.700 0.419 0.000 0.746 19 E HN 0.405 nan 8.360 nan 0.000 0.450 23 N N -0.526 118.168 118.700 -0.009 0.000 2.120 23 N HA -0.163 4.577 4.740 -0.001 0.000 0.188 23 N C 1.626 177.149 175.510 0.021 0.000 1.024 23 N CA 1.787 54.850 53.050 0.022 0.000 0.852 23 N CB -0.164 38.356 38.487 0.056 0.000 1.003 23 N HN 0.378 nan 8.380 nan 0.000 0.424 24 F N 1.030 120.916 119.950 -0.107 0.000 2.075 24 F HA -0.272 4.254 4.527 -0.000 0.000 0.297 24 F C 2.376 178.144 175.800 -0.054 0.000 1.113 24 F CA 1.331 59.322 58.000 -0.016 0.000 1.218 24 F CB -0.482 38.561 39.000 0.072 0.000 0.984 24 F HN 0.030 nan 8.300 nan 0.000 0.472 25 Y N 1.566 121.744 120.300 -0.204 0.000 2.128 25 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 25 Y C 2.236 177.840 175.900 -0.494 0.000 1.154 25 Y CA 2.285 60.090 58.100 -0.491 0.000 1.149 25 Y CB -0.893 37.017 38.460 -0.916 0.000 0.976 25 Y HN 0.077 nan 8.280 nan 0.000 0.505 26 N N -0.159 118.327 118.700 -0.356 0.000 2.512 26 N HA -0.111 4.628 4.740 -0.001 0.000 0.183 26 N C 1.915 177.239 175.510 -0.310 0.000 1.073 26 N CA 1.123 53.961 53.050 -0.354 0.000 0.911 26 N CB -0.384 38.010 38.487 -0.154 0.000 0.964 26 N HN 0.559 nan 8.380 nan 0.000 0.447 27 S N 0.006 115.523 115.700 -0.305 0.000 2.481 27 S HA 0.048 4.517 4.470 -0.001 0.000 0.231 27 S C 0.909 175.339 174.600 -0.284 0.000 0.996 27 S CA -0.035 58.019 58.200 -0.243 0.000 0.942 27 S CB -0.285 62.792 63.200 -0.205 0.000 0.768 27 S HN 0.153 nan 8.310 nan 0.000 0.520 28 I N 2.756 123.084 120.570 -0.404 0.000 2.505 28 I HA 0.526 4.695 4.170 -0.001 0.000 0.287 28 I C 1.039 176.987 176.117 -0.283 0.000 1.104 28 I CA 0.265 61.349 61.300 -0.361 0.000 1.387 28 I CB 0.125 37.854 38.000 -0.452 0.000 1.404 28 I HN 0.482 nan 8.210 nan 0.000 0.528 29 G N 3.845 112.528 108.800 -0.195 0.000 2.335 29 G HA2 0.278 4.238 3.960 -0.001 0.000 0.291 29 G HA3 0.278 4.238 3.960 -0.001 0.000 0.291 29 G C -1.548 173.298 174.900 -0.090 0.000 1.261 29 G CA -0.548 44.465 45.100 -0.146 0.000 0.871 29 G HN 0.411 nan 8.290 nan 0.000 0.491 30 S N -0.798 114.864 115.700 -0.064 0.000 2.549 30 S HA 0.910 5.379 4.470 -0.001 0.000 0.297 30 S C 0.355 174.940 174.600 -0.025 0.000 1.115 30 S CA 0.484 58.666 58.200 -0.031 0.000 1.059 30 S CB 1.239 64.427 63.200 -0.019 0.000 1.046 30 S HN 2.346 nan 8.310 nan 0.000 0.506 31 G N 2.531 111.326 108.800 -0.008 0.000 2.406 31 G HA2 0.021 3.981 3.960 -0.001 0.000 0.680 31 G HA3 0.021 3.981 3.960 -0.001 0.000 0.680 31 G C -2.708 172.193 174.900 0.000 0.000 1.338 31 G CA -0.741 44.355 45.100 -0.005 0.000 0.941 31 G HN 0.421 nan 8.290 nan 0.000 0.633 32 P HA 0.057 nan 4.420 nan 0.000 0.226 32 P C 0.617 177.923 177.300 0.009 0.000 1.153 32 P CA 1.733 64.839 63.100 0.011 0.000 0.777 32 P CB 0.112 31.819 31.700 0.012 0.000 0.794 33 D N -1.304 119.097 120.400 0.001 0.000 2.388 33 D HA 0.096 4.736 4.640 -0.001 0.000 0.221 33 D C 0.408 176.699 176.300 -0.014 0.000 1.133 33 D CA -0.063 53.937 54.000 -0.000 0.000 0.831 33 D CB 0.211 41.010 40.800 -0.001 0.000 0.962 33 D HN 0.053 nan 8.370 nan 0.000 0.502 34 K N 0.126 120.514 120.400 -0.022 0.000 2.378 34 K HA 0.450 4.769 4.320 -0.001 0.000 0.244 34 K C -0.399 176.177 176.600 -0.040 0.000 1.039 34 K CA -0.733 55.525 56.287 -0.049 0.000 0.863 34 K CB 1.348 33.808 32.500 -0.067 0.000 1.326 34 K HN -0.110 nan 8.250 nan 0.000 0.460 35 N N 0.342 118.997 118.700 -0.075 0.000 2.272 35 N HA 0.389 5.129 4.740 -0.001 0.000 0.305 35 N C -1.099 174.368 175.510 -0.072 0.000 1.103 35 N CA -0.412 52.607 53.050 -0.051 0.000 0.791 35 N CB 1.950 40.401 38.487 -0.061 0.000 1.356 35 N HN 0.299 nan 8.380 nan 0.000 0.486 36 T N 1.586 116.133 114.554 -0.011 0.000 2.770 36 T HA 0.551 4.901 4.350 -0.001 0.000 0.283 36 T C 0.266 174.954 174.700 -0.020 0.000 0.988 36 T CA -0.374 61.704 62.100 -0.037 0.000 0.957 36 T CB 0.511 69.431 68.868 0.086 0.000 0.930 36 T HN 0.252 nan 8.240 nan 0.000 0.443 37 I N 3.419 123.895 120.570 -0.157 0.000 2.433 37 I HA 0.527 4.697 4.170 -0.001 0.000 0.292 37 I C -0.901 175.082 176.117 -0.223 0.000 1.001 37 I CA -0.858 60.421 61.300 -0.036 0.000 1.119 37 I CB 1.527 39.559 38.000 0.054 0.000 1.289 37 I HN 0.487 nan 8.210 nan 0.000 0.438 38 F N 5.436 125.470 119.950 0.139 0.000 2.522 38 F HA 0.536 5.062 4.527 -0.001 0.000 0.324 38 F C 0.173 176.042 175.800 0.115 0.000 1.077 38 F CA -0.699 57.379 58.000 0.130 0.000 0.944 38 F CB 1.716 40.783 39.000 0.113 0.000 1.175 38 F HN 0.106 nan 8.300 nan 0.000 0.468 39 I N 1.859 122.594 120.570 0.276 0.000 2.392 39 I HA 0.321 4.491 4.170 -0.001 0.000 0.295 39 I C -0.122 176.105 176.117 0.184 0.000 0.985 39 I CA -0.118 61.284 61.300 0.170 0.000 1.221 39 I CB 1.815 39.877 38.000 0.102 0.000 1.366 39 I HN 0.512 nan 8.210 nan 0.000 0.467 40 T N 6.689 121.307 114.554 0.106 0.000 2.887 40 T HA 0.685 5.034 4.350 -0.001 0.000 0.288 40 T C -0.769 173.958 174.700 0.045 0.000 1.021 40 T CA -0.346 61.753 62.100 -0.002 0.000 1.000 40 T CB 1.426 70.212 68.868 -0.136 0.000 1.034 40 T HN 0.403 nan 8.240 nan 0.000 0.467 41 F N 0.019 119.841 119.950 -0.214 0.000 2.588 41 F HA 0.927 5.453 4.527 -0.001 0.000 0.310 41 F C -0.068 175.624 175.800 -0.180 0.000 1.082 41 F CA -0.672 57.182 58.000 -0.243 0.000 0.929 41 F CB 1.353 39.995 39.000 -0.597 0.000 1.254 41 F HN 0.825 nan 8.300 nan 0.000 0.455 42 G N 1.478 110.298 108.800 0.034 0.000 2.494 42 G HA2 0.495 4.455 3.960 -0.001 0.000 0.308 42 G HA3 0.495 4.455 3.960 -0.001 0.000 0.308 42 G C -1.080 173.891 174.900 0.119 0.000 1.263 42 G CA -0.730 44.355 45.100 -0.024 0.000 0.840 42 G HN 1.196 nan 8.290 nan 0.000 0.479 43 R N -1.173 119.367 120.500 0.067 0.000 2.288 43 R HA -0.175 4.164 4.340 -0.001 0.000 0.345 43 R C 1.147 177.421 176.300 -0.043 0.000 1.094 43 R CA 1.152 57.250 56.100 -0.003 0.000 0.897 43 R CB -1.337 28.782 30.300 -0.301 0.000 2.636 43 R HN 1.329 nan 8.270 nan 0.000 0.491 44 S N 1.831 117.538 115.700 0.012 0.000 2.470 44 S HA -0.077 4.392 4.470 -0.001 0.000 0.225 44 S C 0.694 175.247 174.600 -0.080 0.000 1.006 44 S CA 0.530 58.726 58.200 -0.007 0.000 0.934 44 S CB 0.089 63.306 63.200 0.028 0.000 0.778 44 S HN 0.671 nan 8.310 nan 0.000 0.517 45 E N 3.337 123.485 120.200 -0.086 0.000 2.366 45 E HA 0.187 4.536 4.350 -0.001 0.000 0.266 45 E C -2.633 173.801 176.600 -0.277 0.000 1.015 45 E CA -2.332 53.995 56.400 -0.121 0.000 0.906 45 E CB 0.425 30.102 29.700 -0.038 0.000 0.979 45 E HN 0.161 nan 8.360 nan 0.000 0.443 46 P HA -0.105 nan 4.420 nan 0.000 0.266 46 P C -0.380 176.803 177.300 -0.196 0.000 1.195 46 P CA 0.245 63.211 63.100 -0.222 0.000 0.768 46 P CB 0.338 31.972 31.700 -0.110 0.000 0.838 47 W N 1.910 123.176 121.300 -0.058 0.000 2.381 47 W HA -0.094 4.566 4.660 -0.001 0.000 0.301 47 W C 0.892 177.423 176.519 0.020 0.000 1.205 47 W CA 1.152 58.505 57.345 0.013 0.000 1.285 47 W CB -0.074 29.457 29.460 0.119 0.000 1.133 47 W HN 0.420 nan 8.180 nan 0.000 0.521 48 S N -2.718 113.081 115.700 0.165 0.000 2.656 48 S HA 0.126 4.596 4.470 -0.001 0.000 0.265 48 S C 0.345 174.935 174.600 -0.017 0.000 1.132 48 S CA -0.251 58.004 58.200 0.092 0.000 0.819 48 S CB 0.760 64.061 63.200 0.167 0.000 1.119 48 S HN 0.018 nan 8.310 nan 0.000 0.476 49 S N -0.175 115.521 115.700 -0.007 0.000 2.607 49 S HA 0.079 4.549 4.470 -0.001 0.000 0.224 49 S C 0.853 175.417 174.600 -0.060 0.000 0.969 49 S CA 0.993 59.172 58.200 -0.035 0.000 0.927 49 S CB -0.782 62.413 63.200 -0.009 0.000 0.772 49 S HN 0.695 nan 8.310 nan 0.000 0.533 50 N N 2.151 120.808 118.700 -0.071 0.000 2.254 50 N HA 0.023 4.763 4.740 -0.001 0.000 0.190 50 N C 1.493 176.798 175.510 -0.343 0.000 1.107 50 N CA 0.559 53.570 53.050 -0.066 0.000 0.869 50 N CB -0.052 38.498 38.487 0.105 0.000 0.983 50 N HN 0.724 nan 8.380 nan 0.000 0.487 51 E N -0.521 119.244 120.200 -0.724 0.000 2.171 51 E HA -0.218 4.132 4.350 -0.001 0.000 0.197 51 E C 0.511 176.709 176.600 -0.670 0.000 0.997 51 E CA 1.454 57.000 56.400 -1.423 0.000 0.810 51 E CB -0.409 28.834 29.700 -0.763 0.000 0.738 51 E HN 0.313 nan 8.360 nan 0.000 0.467 52 N N 0.577 119.096 118.700 -0.301 0.000 2.322 52 N HA 0.031 4.771 4.740 -0.001 0.000 0.194 52 N C -0.559 174.920 175.510 -0.051 0.000 1.126 52 N CA 0.192 53.163 53.050 -0.131 0.000 0.845 52 N CB 0.383 38.815 38.487 -0.091 0.000 0.976 52 N HN 0.127 nan 8.380 nan 0.000 0.475 53 E N 0.624 120.806 120.200 -0.029 0.000 2.283 53 E HA 0.140 4.490 4.350 -0.001 0.000 0.278 53 E C 0.128 176.784 176.600 0.093 0.000 1.027 53 E CA -0.505 55.919 56.400 0.040 0.000 0.843 53 E CB 1.562 31.296 29.700 0.057 0.000 1.062 53 E HN -0.142 nan 8.360 nan 0.000 0.401 54 V N 1.944 121.897 119.914 0.064 0.000 2.843 54 V HA 0.044 4.164 4.120 -0.001 0.000 0.305 54 V C 1.617 177.758 176.094 0.078 0.000 1.120 54 V CA 1.761 64.099 62.300 0.062 0.000 1.254 54 V CB 0.157 32.002 31.823 0.038 0.000 0.901 54 V HN 1.023 nan 8.190 nan 0.000 0.503 55 G N 3.760 112.600 108.800 0.066 0.000 2.168 55 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.263 55 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.263 55 G C -0.029 174.893 174.900 0.036 0.000 0.977 55 G CA 0.382 45.504 45.100 0.037 0.000 0.659 55 G HN 0.986 nan 8.290 nan 0.000 0.533 56 F N 1.590 121.520 119.950 -0.033 0.000 2.429 56 F HA 0.606 5.132 4.527 -0.001 0.000 0.348 56 F C 0.282 176.031 175.800 -0.085 0.000 1.109 56 F CA -0.266 57.706 58.000 -0.046 0.000 1.232 56 F CB 1.017 40.002 39.000 -0.026 0.000 1.157 56 F HN 0.559 nan 8.300 nan 0.000 0.564 57 A N 7.989 130.007 122.820 -1.337 0.000 2.353 57 A HA 0.628 4.947 4.320 -0.001 0.000 0.299 57 A C -2.762 173.975 177.584 -1.412 0.000 1.089 57 A CA -1.605 49.829 52.037 -1.005 0.000 0.736 57 A CB 0.779 19.450 19.000 -0.549 0.000 1.195 57 A HN 0.587 nan 8.150 nan 0.000 0.447 58 P HA 0.366 nan 4.420 nan 0.000 0.274 58 P C -2.577 174.258 177.300 -0.775 0.000 1.256 58 P CA -1.029 61.496 63.100 -0.959 0.000 0.795 58 P CB 0.044 30.930 31.700 -1.357 0.000 1.038 59 P HA 0.118 nan 4.420 nan 0.000 0.272 59 P C -0.578 176.524 177.300 -0.329 0.000 1.240 59 P CA 0.030 62.918 63.100 -0.354 0.000 0.791 59 P CB 0.312 31.888 31.700 -0.206 0.000 0.978 60 Y N 0.430 120.589 120.300 -0.236 0.000 2.336 60 Y HA 0.228 4.778 4.550 -0.001 0.000 0.331 60 Y C -1.309 174.508 175.900 -0.138 0.000 1.211 60 Y CA -1.252 56.738 58.100 -0.184 0.000 1.346 60 Y CB -0.686 37.691 38.460 -0.137 0.000 1.271 60 Y HN 0.326 nan 8.280 nan 0.000 0.538 61 P HA 0.112 nan 4.420 nan 0.000 0.272 61 P C -1.005 176.322 177.300 0.045 0.000 1.230 61 P CA -0.224 62.895 63.100 0.032 0.000 0.788 61 P CB 0.557 32.253 31.700 -0.008 0.000 0.949 62 T N 1.096 115.676 114.554 0.043 0.000 2.749 62 T HA 0.146 4.495 4.350 -0.001 0.000 0.287 62 T C -0.147 174.568 174.700 0.025 0.000 0.970 62 T CA -0.181 61.937 62.100 0.029 0.000 0.980 62 T CB 0.186 69.076 68.868 0.035 0.000 0.924 62 T HN 0.293 nan 8.240 nan 0.000 0.456 63 D N 3.458 123.862 120.400 0.008 0.000 2.551 63 D HA 0.250 4.889 4.640 -0.001 0.000 0.223 63 D C -0.112 176.194 176.300 0.011 0.000 1.144 63 D CA -0.120 53.885 54.000 0.008 0.000 1.025 63 D CB -0.425 40.370 40.800 -0.008 0.000 1.085 63 D HN 0.567 nan 8.370 nan 0.000 0.506 64 S N -0.025 115.688 115.700 0.021 0.000 2.625 64 S HA 0.172 4.642 4.470 -0.001 0.000 0.271 64 S C 0.717 175.326 174.600 0.015 0.000 1.161 64 S CA -0.434 57.774 58.200 0.014 0.000 0.820 64 S CB 1.215 64.420 63.200 0.009 0.000 1.137 64 S HN -0.020 nan 8.310 nan 0.000 0.470 65 V N 1.029 120.940 119.914 -0.006 0.000 2.380 65 V HA -0.134 3.985 4.120 -0.001 0.000 0.251 65 V C 2.017 178.091 176.094 -0.034 0.000 1.063 65 V CA 2.600 64.877 62.300 -0.038 0.000 1.055 65 V CB -0.796 30.990 31.823 -0.063 0.000 0.657 65 V HN 0.814 nan 8.190 nan 0.000 0.455 66 L N 1.149 122.371 121.223 -0.003 0.000 2.093 66 L HA 0.146 4.485 4.340 -0.001 0.000 0.208 66 L C 2.369 179.279 176.870 0.067 0.000 1.085 66 L CA 2.431 57.286 54.840 0.024 0.000 0.755 66 L CB -1.368 40.709 42.059 0.030 0.000 0.904 66 L HN 0.314 nan 8.230 nan 0.000 0.435 67 G N -1.091 107.749 108.800 0.067 0.000 2.418 67 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.217 67 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.217 67 G C 1.501 176.485 174.900 0.140 0.000 1.158 67 G CA 1.010 46.167 45.100 0.095 0.000 0.771 67 G HN 0.317 nan 8.290 nan 0.000 0.545 68 V N 0.918 120.917 119.914 0.142 0.000 2.427 68 V HA -0.160 3.959 4.120 -0.001 0.000 0.248 68 V C 3.124 179.458 176.094 0.399 0.000 1.051 68 V CA 2.266 64.722 62.300 0.259 0.000 1.048 68 V CB -0.816 31.136 31.823 0.215 0.000 0.666 68 V HN 0.368 nan 8.190 nan 0.000 0.456 69 T N -0.832 113.855 114.554 0.221 0.000 2.777 69 T HA -0.089 4.261 4.350 -0.001 0.000 0.266 69 T C 0.824 175.737 174.700 0.356 0.000 1.040 69 T CA 0.984 63.280 62.100 0.326 0.000 1.141 69 T CB -0.271 68.653 68.868 0.093 0.000 0.868 69 T HN 0.457 nan 8.240 nan 0.000 0.444 73 T N 0.255 114.958 114.554 0.249 0.000 2.684 73 T HA -0.140 4.210 4.350 -0.001 0.000 0.267 73 T C 0.465 175.115 174.700 -0.084 0.000 1.036 73 T CA 1.757 63.886 62.100 0.048 0.000 1.148 73 T CB -0.464 68.388 68.868 -0.026 0.000 0.863 73 T HN -0.016 nan 8.240 nan 0.000 0.436 78 T N -2.648 111.990 114.554 0.140 0.000 2.916 78 T HA 0.779 5.129 4.350 -0.001 0.000 0.305 78 T C -1.306 173.729 174.700 0.559 0.000 1.119 78 T CA -0.820 61.429 62.100 0.248 0.000 1.008 78 T CB 2.047 70.976 68.868 0.102 0.000 1.129 78 T HN 1.197 nan 8.240 nan 0.000 0.480 79 V N 1.968 122.212 119.914 0.551 0.000 2.686 79 V HA 0.514 4.633 4.120 -0.001 0.000 0.306 79 V C -0.106 176.213 176.094 0.374 0.000 1.065 79 V CA -1.151 61.448 62.300 0.500 0.000 0.894 79 V CB 2.128 34.131 31.823 0.299 0.000 1.004 79 V HN 1.092 nan 8.190 nan 0.000 0.424 80 K N 3.063 123.571 120.400 0.181 0.000 2.416 80 K HA 0.377 4.697 4.320 -0.001 0.000 0.283 80 K C -0.639 175.839 176.600 -0.203 0.000 1.037 80 K CA -0.200 55.833 56.287 -0.424 0.000 0.995 80 K CB 0.862 33.155 32.500 -0.345 0.000 0.938 80 K HN 0.503 nan 8.250 nan 0.000 0.475 81 V N 6.686 126.461 119.914 -0.231 0.000 2.461 81 V HA 0.219 4.339 4.120 -0.001 0.000 0.275 81 V C 0.301 176.313 176.094 -0.136 0.000 1.047 81 V CA -0.523 61.729 62.300 -0.080 0.000 0.955 81 V CB 0.783 32.632 31.823 0.043 0.000 0.988 81 V HN 0.655 nan 8.190 nan 0.000 0.471 82 L N 5.933 127.095 121.223 -0.101 0.000 2.334 82 L HA 0.432 4.772 4.340 -0.001 0.000 0.270 82 L C -1.411 175.371 176.870 -0.147 0.000 1.018 82 L CA -1.760 53.003 54.840 -0.128 0.000 0.811 82 L CB 1.599 43.609 42.059 -0.082 0.000 1.271 82 L HN 0.369 nan 8.230 nan 0.000 0.443 83 P HA -0.147 nan 4.420 nan 0.000 0.216 83 P C 0.610 177.893 177.300 -0.030 0.000 1.150 83 P CA 0.884 63.821 63.100 -0.271 0.000 0.843 83 P CB 0.049 31.474 31.700 -0.459 0.000 0.787 87 D N 1.669 122.124 120.400 0.093 0.000 2.481 87 D HA 0.767 5.406 4.640 -0.001 0.000 0.244 87 D C -0.346 175.755 176.300 -0.333 0.000 1.057 87 D CA -0.356 53.594 54.000 -0.084 0.000 0.848 87 D CB 2.704 43.442 40.800 -0.104 0.000 1.388 87 D HN 0.619 nan 8.370 nan 0.000 0.475 88 A N 1.180 123.432 122.820 -0.947 0.000 2.328 88 A HA 0.622 4.941 4.320 -0.001 0.000 0.284 88 A C 0.130 177.415 177.584 -0.497 0.000 1.160 88 A CA -0.403 51.094 52.037 -0.900 0.000 0.818 88 A CB 0.473 18.564 19.000 -1.516 0.000 1.087 88 A HN 0.421 nan 8.150 nan 0.000 0.504 89 V N 0.736 120.489 119.914 -0.269 0.000 3.130 89 V HA 0.900 5.019 4.120 -0.001 0.000 0.310 89 V C -0.530 175.586 176.094 0.037 0.000 1.158 89 V CA -0.835 61.410 62.300 -0.092 0.000 1.029 89 V CB 1.568 33.350 31.823 -0.069 0.000 1.057 89 V HN 1.196 nan 8.190 nan 0.000 0.436 90 I N -1.609 119.058 120.570 0.162 0.000 2.865 90 I HA 0.776 4.946 4.170 -0.001 0.000 0.302 90 I C -2.826 173.421 176.117 0.216 0.000 1.140 90 I CA -2.602 58.808 61.300 0.184 0.000 1.021 90 I CB 2.532 40.597 38.000 0.109 0.000 1.233 90 I HN 0.502 nan 8.210 nan 0.000 0.427 91 P HA -0.019 nan 4.420 nan 0.000 0.265 91 P C -1.069 176.199 177.300 -0.052 0.000 1.187 91 P CA 0.029 63.067 63.100 -0.103 0.000 0.766 91 P CB 0.636 32.267 31.700 -0.115 0.000 0.820 92 R N 2.759 123.180 120.500 -0.130 0.000 2.221 92 R HA 0.328 4.668 4.340 -0.001 0.000 0.327 92 R C -0.215 176.007 176.300 -0.131 0.000 1.033 92 R CA -0.647 55.403 56.100 -0.084 0.000 0.887 92 R CB 0.422 30.672 30.300 -0.084 0.000 1.057 92 R HN 0.284 nan 8.270 nan 0.000 0.455 93 R N 3.228 123.695 120.500 -0.055 0.000 2.415 93 R HA 0.225 4.564 4.340 -0.001 0.000 0.292 93 R C -1.573 174.743 176.300 0.027 0.000 1.295 93 R CA -0.523 55.572 56.100 -0.009 0.000 1.137 93 R CB 0.603 30.961 30.300 0.096 0.000 1.135 93 R HN 0.583 nan 8.270 nan 0.000 0.560 94 D N 2.522 122.916 120.400 -0.010 0.000 2.312 94 D HA 0.045 4.685 4.640 -0.001 0.000 0.252 94 D C -0.733 175.674 176.300 0.179 0.000 1.150 94 D CA 0.029 54.050 54.000 0.035 0.000 0.870 94 D CB 0.448 41.245 40.800 -0.006 0.000 1.153 94 D HN 0.413 nan 8.370 nan 0.000 0.457 95 W N 2.788 124.110 121.300 0.037 0.000 2.397 95 W HA 0.326 4.986 4.660 -0.001 0.000 0.327 95 W C 1.424 178.053 176.519 0.184 0.000 1.421 95 W CA 1.027 58.445 57.345 0.122 0.000 1.288 95 W CB 0.319 29.728 29.460 -0.085 0.000 1.312 95 W HN 0.655 nan 8.180 nan 0.000 0.559 96 G N 3.684 112.196 108.800 -0.479 0.000 2.199 96 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.254 96 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.254 96 G C 0.296 174.803 174.900 -0.655 0.000 0.982 96 G CA 0.111 44.819 45.100 -0.655 0.000 0.632 96 G HN 0.647 nan 8.290 nan 0.000 0.529 97 D N 2.022 122.262 120.400 -0.268 0.000 2.359 97 D HA 0.254 4.894 4.640 -0.001 0.000 0.273 97 D C 1.964 178.063 176.300 -0.336 0.000 1.362 97 D CA 0.911 54.776 54.000 -0.225 0.000 1.010 97 D CB 0.350 41.239 40.800 0.149 0.000 1.090 97 D HN 0.422 nan 8.370 nan 0.000 0.521 98 T N 1.166 115.440 114.554 -0.467 0.000 3.227 98 T HA 0.005 4.354 4.350 -0.001 0.000 0.257 98 T C 1.487 176.007 174.700 -0.300 0.000 1.162 98 T CA 0.234 62.108 62.100 -0.376 0.000 1.051 98 T CB -0.003 68.676 68.868 -0.315 0.000 0.953 98 T HN 0.334 nan 8.240 nan 0.000 0.535 99 R N -0.489 119.806 120.500 -0.342 0.000 2.200 99 R HA 0.189 4.529 4.340 -0.001 0.000 0.208 99 R C -0.193 175.687 176.300 -0.699 0.000 1.033 99 R CA 0.562 56.339 56.100 -0.539 0.000 1.000 99 R CB -0.010 29.861 30.300 -0.714 0.000 0.906 99 R HN 0.488 nan 8.270 nan 0.000 0.462 100 Y N 0.009 120.223 120.300 -0.143 0.000 2.598 100 Y HA 0.389 4.939 4.550 -0.001 0.000 0.340 100 Y C -2.118 173.683 175.900 -0.164 0.000 1.038 100 Y CA -3.498 54.525 58.100 -0.128 0.000 1.100 100 Y CB 0.213 38.608 38.460 -0.108 0.000 1.281 100 Y HN -0.247 nan 8.280 nan 0.000 0.488 101 P HA -0.017 nan 4.420 nan 0.000 0.267 101 P C -0.759 176.459 177.300 -0.138 0.000 1.201 101 P CA 0.423 63.484 63.100 -0.065 0.000 0.775 101 P CB 0.281 31.957 31.700 -0.039 0.000 0.854 102 D N 0.994 121.280 120.400 -0.190 0.000 2.755 102 D HA -0.155 4.485 4.640 -0.001 0.000 0.227 102 D C -1.183 174.826 176.300 -0.485 0.000 1.211 102 D CA 0.460 54.283 54.000 -0.296 0.000 0.663 102 D CB -0.900 39.737 40.800 -0.271 0.000 0.983 102 D HN 0.409 nan 8.370 nan 0.000 0.407 103 P HA -0.181 nan 4.420 nan 0.000 0.221 103 P C 0.711 177.309 177.300 -1.170 0.000 1.145 103 P CA 1.361 63.952 63.100 -0.848 0.000 0.795 103 P CB 0.057 31.102 31.700 -1.093 0.000 0.775 104 Y N -1.638 118.268 120.300 -0.657 0.000 2.527 104 Y HA 0.289 4.839 4.550 -0.001 0.000 0.247 104 Y C 0.604 176.087 175.900 -0.695 0.000 1.138 104 Y CA -0.253 57.434 58.100 -0.687 0.000 1.228 104 Y CB -0.066 38.132 38.460 -0.438 0.000 1.252 104 Y HN -0.233 nan 8.280 nan 0.000 0.531 105 T N 2.216 116.294 114.554 -0.793 0.000 2.786 105 T HA 0.569 4.918 4.350 -0.001 0.000 0.283 105 T C -0.912 173.347 174.700 -0.735 0.000 0.992 105 T CA -0.263 61.554 62.100 -0.473 0.000 0.954 105 T CB 0.527 69.278 68.868 -0.195 0.000 0.934 105 T HN -0.154 nan 8.240 nan 0.000 0.440 106 F N 1.263 121.387 119.950 0.291 0.000 2.611 106 F HA 0.708 5.234 4.527 -0.001 0.000 0.324 106 F C 0.640 176.579 175.800 0.230 0.000 1.061 106 F CA -1.395 56.763 58.000 0.263 0.000 0.954 106 F CB 1.756 40.961 39.000 0.342 0.000 1.301 106 F HN 0.184 nan 8.300 nan 0.000 0.482 107 R N 0.514 121.216 120.500 0.337 0.000 2.854 107 R HA 0.619 4.958 4.340 -0.001 0.000 0.271 107 R C -0.963 175.430 176.300 0.155 0.000 0.996 107 R CA -1.197 55.024 56.100 0.202 0.000 0.961 107 R CB 2.160 32.546 30.300 0.144 0.000 1.182 107 R HN 0.535 nan 8.270 nan 0.000 0.479 108 I N 2.832 123.461 120.570 0.097 0.000 2.845 108 I HA -0.248 3.922 4.170 -0.001 0.000 0.296 108 I C 0.426 176.589 176.117 0.076 0.000 1.216 108 I CA 0.923 62.253 61.300 0.050 0.000 1.438 108 I CB 0.102 38.121 38.000 0.031 0.000 1.342 108 I HN 0.790 nan 8.210 nan 0.000 0.577 109 N N 2.269 121.012 118.700 0.071 0.000 2.984 109 N HA -0.156 4.583 4.740 -0.001 0.000 0.227 109 N C -0.219 175.370 175.510 0.132 0.000 0.903 109 N CA 0.726 53.834 53.050 0.096 0.000 0.995 109 N CB -1.072 37.467 38.487 0.086 0.000 1.065 109 N HN 0.614 nan 8.380 nan 0.000 0.585 110 D N 1.342 121.839 120.400 0.162 0.000 2.455 110 D HA 0.140 4.779 4.640 -0.001 0.000 0.241 110 D C 0.725 177.166 176.300 0.235 0.000 1.138 110 D CA 0.318 54.448 54.000 0.216 0.000 0.877 110 D CB 0.546 41.542 40.800 0.326 0.000 1.187 110 D HN 0.109 nan 8.370 nan 0.000 0.451 111 I N 3.186 123.880 120.570 0.207 0.000 2.330 111 I HA 0.183 4.353 4.170 -0.001 0.000 0.289 111 I C 0.316 176.542 176.117 0.181 0.000 1.001 111 I CA -0.762 60.657 61.300 0.199 0.000 1.193 111 I CB 0.757 38.851 38.000 0.156 0.000 1.345 111 I HN 0.056 nan 8.210 nan 0.000 0.461 112 V N 6.217 126.243 119.914 0.186 0.000 2.864 112 V HA 0.742 4.862 4.120 -0.001 0.000 0.314 112 V C -0.567 175.559 176.094 0.054 0.000 1.073 112 V CA -0.588 61.769 62.300 0.096 0.000 0.956 112 V CB 2.409 34.214 31.823 -0.029 0.000 1.023 112 V HN 0.304 nan 8.190 nan 0.000 0.435 113 V N 2.986 122.908 119.914 0.014 0.000 2.435 113 V HA 0.605 4.724 4.120 -0.001 0.000 0.290 113 V C 0.153 176.225 176.094 -0.037 0.000 1.030 113 V CA -0.104 62.176 62.300 -0.032 0.000 0.881 113 V CB 1.073 32.811 31.823 -0.143 0.000 0.983 113 V HN 1.200 nan 8.190 nan 0.000 0.445 114 C N 2.849 122.142 119.300 -0.012 0.000 2.973 114 C HA 0.579 5.038 4.460 -0.001 0.000 0.329 114 C C 0.969 175.928 174.990 -0.050 0.000 1.327 114 C CA -0.785 58.194 59.018 -0.065 0.000 1.632 114 C CB 1.277 28.933 27.740 -0.141 0.000 2.098 114 C HN 1.013 nan 8.230 nan 0.000 0.469 115 N N 0.172 118.822 118.700 -0.082 0.000 2.735 115 N HA -0.168 4.572 4.740 -0.001 0.000 0.248 115 N C 0.695 176.201 175.510 -0.006 0.000 1.083 115 N CA 1.010 54.043 53.050 -0.029 0.000 0.703 115 N CB -0.777 37.740 38.487 0.050 0.000 1.005 115 N HN 0.894 nan 8.380 nan 0.000 0.550 116 S N -2.844 112.729 115.700 -0.211 0.000 2.604 116 S HA 0.714 5.184 4.470 -0.001 0.000 0.235 116 S C 0.439 174.869 174.600 -0.282 0.000 1.043 116 S CA 0.377 58.342 58.200 -0.392 0.000 0.997 116 S CB 0.999 63.577 63.200 -1.038 0.000 0.956 116 S HN 0.709 nan 8.310 nan 0.000 0.535 117 A N 1.722 124.322 122.820 -0.367 0.000 2.602 117 A HA 0.773 5.093 4.320 -0.001 0.000 0.290 117 A C -2.456 174.871 177.584 -0.430 0.000 1.114 117 A CA -1.429 50.309 52.037 -0.497 0.000 0.683 117 A CB 0.383 18.737 19.000 -1.077 0.000 1.281 117 A HN 0.002 nan 8.150 nan 0.000 0.416 118 P HA -0.183 nan 4.420 nan 0.000 0.218 118 P C 0.873 178.150 177.300 -0.038 0.000 1.148 118 P CA 1.954 64.992 63.100 -0.104 0.000 0.822 118 P CB -0.278 31.422 31.700 0.000 0.000 0.784 119 Y N -2.180 118.175 120.300 0.092 0.000 2.529 119 Y HA 0.281 4.830 4.550 -0.001 0.000 0.290 119 Y C 1.683 177.709 175.900 0.209 0.000 1.177 119 Y CA -0.009 58.192 58.100 0.168 0.000 1.305 119 Y CB -1.264 37.322 38.460 0.210 0.000 1.047 119 Y HN -0.142 nan 8.280 nan 0.000 0.522 120 N N 0.765 119.418 118.700 -0.079 0.000 2.273 120 N HA 0.237 4.977 4.740 -0.001 0.000 0.192 120 N C 0.350 175.773 175.510 -0.146 0.000 1.132 120 N CA 0.519 53.526 53.050 -0.072 0.000 0.887 120 N CB 0.291 38.687 38.487 -0.151 0.000 1.048 120 N HN 0.301 nan 8.380 nan 0.000 0.490 121 A N 0.944 123.690 122.820 -0.122 0.000 2.591 121 A HA 0.113 4.432 4.320 -0.001 0.000 0.244 121 A C 1.290 178.811 177.584 -0.105 0.000 1.031 121 A CA 1.280 53.261 52.037 -0.092 0.000 0.767 121 A CB -0.049 18.914 19.000 -0.061 0.000 0.942 121 A HN 0.425 nan 8.150 nan 0.000 0.514 122 T N -1.068 113.433 114.554 -0.088 0.000 3.098 122 T HA 0.309 4.659 4.350 -0.001 0.000 0.256 122 T C 0.186 174.851 174.700 -0.058 0.000 0.921 122 T CA 0.538 62.581 62.100 -0.096 0.000 0.916 122 T CB 0.059 68.852 68.868 -0.125 0.000 1.246 122 T HN 0.717 nan 8.240 nan 0.000 0.511 123 E N 2.437 122.616 120.200 -0.036 0.000 2.432 123 E HA 0.415 4.765 4.350 -0.001 0.000 0.272 123 E C -0.947 175.644 176.600 -0.013 0.000 0.937 123 E CA -0.440 55.945 56.400 -0.025 0.000 0.812 123 E CB 1.569 31.256 29.700 -0.022 0.000 1.377 123 E HN 0.451 nan 8.360 nan 0.000 0.399 124 S N 2.304 117.995 115.700 -0.016 0.000 2.533 124 S HA 0.464 4.933 4.470 -0.001 0.000 0.282 124 S C 1.158 175.752 174.600 -0.010 0.000 1.304 124 S CA 0.570 58.764 58.200 -0.010 0.000 1.063 124 S CB 1.149 64.342 63.200 -0.011 0.000 0.881 124 S HN 1.003 nan 8.310 nan 0.000 0.493 125 G N 1.617 110.412 108.800 -0.008 0.000 2.234 125 G HA2 0.019 3.978 3.960 -0.001 0.000 0.235 125 G HA3 0.019 3.978 3.960 -0.001 0.000 0.235 125 G C 0.181 175.070 174.900 -0.019 0.000 0.997 125 G CA -0.097 44.993 45.100 -0.015 0.000 0.623 125 G HN 1.651 nan 8.290 nan 0.000 0.514 126 A N 0.395 123.210 122.820 -0.008 0.000 2.312 126 A HA 0.891 5.210 4.320 -0.001 0.000 0.328 126 A C 1.085 178.675 177.584 0.010 0.000 1.158 126 A CA 0.831 52.865 52.037 -0.006 0.000 0.821 126 A CB 0.977 19.978 19.000 0.002 0.000 1.170 126 A HN 1.645 nan 8.150 nan 0.000 0.490 127 G N -0.021 108.770 108.800 -0.015 0.000 2.479 127 G HA2 0.349 4.309 3.960 -0.001 0.000 0.275 127 G HA3 0.349 4.309 3.960 -0.001 0.000 0.275 127 G C -0.345 174.638 174.900 0.138 0.000 1.421 127 G CA -0.565 44.517 45.100 -0.030 0.000 1.059 127 G HN 0.628 nan 8.290 nan 0.000 0.535 128 W N -0.414 120.856 121.300 -0.050 0.000 2.158 128 W HA 0.478 5.137 4.660 -0.001 0.000 0.339 128 W C 0.089 176.556 176.519 -0.086 0.000 1.294 128 W CA -0.522 56.787 57.345 -0.059 0.000 1.231 128 W CB -0.253 29.170 29.460 -0.061 0.000 1.143 128 W HN 0.044 nan 8.180 nan 0.000 0.571 129 L N 3.128 124.440 121.223 0.149 0.000 2.333 129 L HA 0.458 4.798 4.340 -0.001 0.000 0.280 129 L C -0.323 176.457 176.870 -0.150 0.000 1.004 129 L CA -1.108 53.741 54.840 0.015 0.000 0.820 129 L CB 1.315 43.460 42.059 0.144 0.000 1.247 129 L HN -0.083 nan 8.230 nan 0.000 0.416 130 V N 3.192 122.825 119.914 -0.468 0.000 2.394 130 V HA 0.438 4.558 4.120 -0.001 0.000 0.282 130 V C -0.752 175.013 176.094 -0.548 0.000 1.031 130 V CA -0.534 61.489 62.300 -0.462 0.000 0.881 130 V CB 1.075 32.445 31.823 -0.754 0.000 0.982 130 V HN 0.441 nan 8.190 nan 0.000 0.451 131 Y N 2.766 123.035 120.300 -0.052 0.000 2.570 131 Y HA 0.682 5.231 4.550 -0.001 0.000 0.345 131 Y C 0.175 176.198 175.900 0.206 0.000 1.014 131 Y CA -0.941 57.205 58.100 0.077 0.000 1.063 131 Y CB 1.951 40.431 38.460 0.033 0.000 1.272 131 Y HN 0.498 nan 8.280 nan 0.000 0.477 132 R N 1.239 122.006 120.500 0.446 0.000 2.494 132 R HA 0.561 4.901 4.340 -0.001 0.000 0.305 132 R C -1.360 175.166 176.300 0.376 0.000 0.959 132 R CA -0.590 55.720 56.100 0.350 0.000 0.864 132 R CB 1.270 31.701 30.300 0.217 0.000 1.159 132 R HN 0.904 nan 8.270 nan 0.000 0.446 133 C N 6.614 126.032 119.300 0.197 0.000 2.555 133 C HA 0.247 4.706 4.460 -0.001 0.000 0.385 133 C C 1.510 176.436 174.990 -0.107 0.000 1.296 133 C CA -0.456 58.420 59.018 -0.236 0.000 1.757 133 C CB -1.034 26.496 27.740 -0.350 0.000 2.445 133 C HN 0.969 nan 8.230 nan 0.000 0.571 134 L N 3.139 124.281 121.223 -0.136 0.000 2.298 134 L HA 0.299 4.638 4.340 -0.001 0.000 0.209 134 L C 0.639 177.454 176.870 -0.092 0.000 1.084 134 L CA 0.854 55.660 54.840 -0.056 0.000 0.816 134 L CB -0.159 41.897 42.059 -0.005 0.000 0.967 134 L HN 0.685 nan 8.230 nan 0.000 0.460 135 D N -1.444 118.857 120.400 -0.166 0.000 2.599 135 D HA 0.498 5.137 4.640 -0.001 0.000 0.252 135 D C -1.206 174.947 176.300 -0.244 0.000 1.232 135 D CA -0.252 53.653 54.000 -0.159 0.000 0.819 135 D CB 2.525 43.250 40.800 -0.126 0.000 1.401 135 D HN -0.167 nan 8.370 nan 0.000 0.429 136 V N -2.164 117.596 119.914 -0.256 0.000 3.181 136 V HA 0.795 4.915 4.120 -0.001 0.000 0.308 136 V C -2.728 173.162 176.094 -0.340 0.000 1.214 136 V CA -2.275 59.743 62.300 -0.470 0.000 1.053 136 V CB 1.340 32.971 31.823 -0.320 0.000 1.069 136 V HN 0.430 nan 8.190 nan 0.000 0.441 137 P HA 0.105 nan 4.420 nan 0.000 0.267 137 P C 0.086 177.387 177.300 0.002 0.000 1.201 137 P CA 0.341 63.356 63.100 -0.140 0.000 0.775 137 P CB 0.364 32.013 31.700 -0.085 0.000 0.854 138 D N -0.126 120.268 120.400 -0.010 0.000 2.178 138 D HA -0.064 4.576 4.640 -0.001 0.000 0.202 138 D C 0.226 176.657 176.300 0.218 0.000 0.974 138 D CA 1.446 55.427 54.000 -0.032 0.000 0.841 138 D CB -0.083 40.679 40.800 -0.062 0.000 0.953 138 D HN 0.365 nan 8.370 nan 0.000 0.478 139 T N 0.526 115.229 114.554 0.249 0.000 2.794 139 T HA 0.521 4.870 4.350 -0.001 0.000 0.296 139 T C 0.466 175.357 174.700 0.319 0.000 0.949 139 T CA -0.183 62.097 62.100 0.299 0.000 1.101 139 T CB 1.643 70.595 68.868 0.141 0.000 0.905 139 T HN 0.201 nan 8.240 nan 0.000 0.516 143 S N 1.574 117.289 115.700 0.025 0.000 2.370 143 S HA 0.030 4.500 4.470 -0.001 0.000 0.226 143 S C 0.702 175.312 174.600 0.017 0.000 1.033 143 S CA 1.316 59.524 58.200 0.014 0.000 1.011 143 S CB -0.286 62.936 63.200 0.036 0.000 0.852 143 S HN 0.570 nan 8.310 nan 0.000 0.457 144 I N 1.991 122.586 120.570 0.041 0.000 2.308 144 I HA 0.196 4.365 4.170 -0.001 0.000 0.293 144 I C 1.200 177.338 176.117 0.035 0.000 1.078 144 I CA -0.305 61.017 61.300 0.037 0.000 1.292 144 I CB 1.119 39.149 38.000 0.049 0.000 1.423 144 I HN 0.258 nan 8.210 nan 0.000 0.493 145 A N 4.276 127.104 122.820 0.013 0.000 2.272 145 A HA -0.133 4.187 4.320 -0.001 0.000 0.213 145 A C 2.039 179.635 177.584 0.020 0.000 1.183 145 A CA 1.580 53.620 52.037 0.005 0.000 0.719 145 A CB -0.420 18.575 19.000 -0.007 0.000 0.771 145 A HN 0.787 nan 8.150 nan 0.000 0.484 146 S N -1.322 114.397 115.700 0.032 0.000 2.524 146 S HA 0.362 4.831 4.470 -0.001 0.000 0.215 146 S C 0.261 174.892 174.600 0.052 0.000 0.986 146 S CA -0.331 57.890 58.200 0.034 0.000 0.911 146 S CB -0.241 62.975 63.200 0.027 0.000 0.805 146 S HN 0.313 nan 8.310 nan 0.000 0.501 147 L N 2.932 124.202 121.223 0.079 0.000 2.276 147 L HA 0.423 4.762 4.340 -0.001 0.000 0.286 147 L C 1.164 178.150 176.870 0.194 0.000 1.024 147 L CA -0.316 54.592 54.840 0.114 0.000 0.826 147 L CB 1.487 43.619 42.059 0.122 0.000 1.211 147 L HN 0.304 nan 8.230 nan 0.000 0.422 148 T N -3.040 111.617 114.554 0.172 0.000 3.144 148 T HA 0.088 4.437 4.350 -0.001 0.000 0.249 148 T C 0.195 175.088 174.700 0.321 0.000 1.089 148 T CA -0.407 61.836 62.100 0.238 0.000 0.989 148 T CB -0.385 68.563 68.868 0.133 0.000 0.992 148 T HN 0.553 nan 8.240 nan 0.000 0.540 149 D N -0.029 120.479 120.400 0.179 0.000 2.252 149 D HA 0.353 4.993 4.640 -0.001 0.000 0.245 149 D C 0.732 176.755 176.300 -0.462 0.000 1.009 149 D CA -1.089 52.849 54.000 -0.104 0.000 0.870 149 D CB 2.248 42.994 40.800 -0.090 0.000 1.251 149 D HN 0.042 nan 8.370 nan 0.000 0.460 150 K N 0.668 120.438 120.400 -1.049 0.000 1.991 150 K HA -0.114 4.206 4.320 -0.001 0.000 0.208 150 K C 0.655 176.926 176.600 -0.549 0.000 1.038 150 K CA 0.821 56.290 56.287 -1.362 0.000 0.943 150 K CB -0.161 31.333 32.500 -1.677 0.000 0.736 150 K HN 0.282 nan 8.250 nan 0.000 0.440 151 D N 0.539 120.696 120.400 -0.405 0.000 2.271 151 D HA -0.166 4.474 4.640 -0.001 0.000 0.207 151 D C 1.646 177.859 176.300 -0.144 0.000 0.983 151 D CA 1.166 55.031 54.000 -0.225 0.000 0.878 151 D CB 0.099 40.792 40.800 -0.178 0.000 0.920 151 D HN 0.301 nan 8.370 nan 0.000 0.479 152 E N -0.343 119.773 120.200 -0.140 0.000 2.060 152 E HA -0.072 4.278 4.350 -0.001 0.000 0.189 152 E C 1.825 178.408 176.600 -0.029 0.000 0.974 152 E CA 0.477 56.837 56.400 -0.067 0.000 0.808 152 E CB -0.454 29.216 29.700 -0.050 0.000 0.768 152 E HN 0.302 nan 8.360 nan 0.000 0.453 153 c N 0.103 118.694 118.600 -0.014 0.000 2.411 153 c HA -0.082 4.488 4.570 -0.001 0.000 0.279 153 c C 2.254 176.376 174.090 0.055 0.000 1.288 153 c CA 0.687 57.064 56.329 0.080 0.000 1.764 153 c CB -1.053 41.607 42.510 0.251 0.000 1.974 153 c HN 0.406 nan 8.230 nan 0.000 0.498 154 L N 1.774 122.995 121.223 -0.004 0.000 2.068 154 L HA 0.009 4.349 4.340 -0.001 0.000 0.204 154 L C 2.668 179.535 176.870 -0.004 0.000 1.076 154 L CA 2.378 57.217 54.840 -0.003 0.000 0.753 154 L CB -0.870 41.161 42.059 -0.046 0.000 0.910 154 L HN 0.506 nan 8.230 nan 0.000 0.439 155 K N -1.143 119.245 120.400 -0.020 0.000 2.280 155 K HA -0.123 4.196 4.320 -0.001 0.000 0.202 155 K C 1.278 177.878 176.600 0.000 0.000 1.047 155 K CA 1.176 57.454 56.287 -0.014 0.000 0.942 155 K CB -0.215 32.272 32.500 -0.023 0.000 0.739 155 K HN 0.118 nan 8.250 nan 0.000 0.457 156 L N 0.826 122.055 121.223 0.009 0.000 2.653 156 L HA 0.240 4.580 4.340 -0.001 0.000 0.231 156 L C 0.799 177.685 176.870 0.026 0.000 1.153 156 L CA 1.154 56.005 54.840 0.018 0.000 0.933 156 L CB -0.557 41.516 42.059 0.022 0.000 1.175 156 L HN 0.685 nan 8.230 nan 0.000 0.473 157 G N 0.102 108.919 108.800 0.028 0.000 2.160 157 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.251 157 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.251 157 G C 0.715 175.645 174.900 0.049 0.000 1.008 157 G CA 0.229 45.350 45.100 0.035 0.000 0.724 157 G HN 0.559 nan 8.290 nan 0.000 0.514 158 G N -0.827 108.011 108.800 0.062 0.000 2.528 158 G HA2 0.573 4.532 3.960 -0.001 0.000 0.289 158 G HA3 0.573 4.532 3.960 -0.001 0.000 0.289 158 G C -0.170 174.794 174.900 0.106 0.000 1.192 158 G CA -0.636 44.513 45.100 0.082 0.000 0.921 158 G HN 0.207 nan 8.290 nan 0.000 0.512 159 K N 0.647 121.111 120.400 0.106 0.000 2.265 159 K HA 0.143 4.463 4.320 -0.001 0.000 0.267 159 K C -1.062 175.634 176.600 0.160 0.000 0.994 159 K CA -0.533 55.824 56.287 0.118 0.000 0.860 159 K CB 1.994 34.536 32.500 0.070 0.000 1.099 159 K HN 0.637 nan 8.250 nan 0.000 0.448 160 W N 4.427 125.725 121.300 -0.005 0.000 2.291 160 W HA 0.195 4.854 4.660 -0.001 0.000 0.312 160 W C -1.030 175.481 176.519 -0.012 0.000 1.061 160 W CA -0.329 57.007 57.345 -0.014 0.000 1.296 160 W CB 1.115 30.559 29.460 -0.027 0.000 1.223 160 W HN 0.310 nan 8.180 nan 0.000 0.421 161 T N 9.029 123.363 114.554 -0.367 0.000 2.762 161 T HA 0.195 4.544 4.350 -0.001 0.000 0.303 161 T C -2.083 172.390 174.700 -0.378 0.000 0.977 161 T CA -0.985 60.963 62.100 -0.253 0.000 0.961 161 T CB 1.051 69.794 68.868 -0.207 0.000 0.944 161 T HN 0.232 nan 8.240 nan 0.000 0.481 162 P HA 0.112 nan 4.420 nan 0.000 0.271 162 P C 0.669 177.948 177.300 -0.036 0.000 1.218 162 P CA -0.279 62.806 63.100 -0.025 0.000 0.780 162 P CB 0.957 32.681 31.700 0.040 0.000 0.901 163 S N 1.117 116.803 115.700 -0.023 0.000 2.528 163 S HA 0.223 4.693 4.470 -0.001 0.000 0.219 163 S C 0.899 175.525 174.600 0.042 0.000 0.985 163 S CA -0.171 58.019 58.200 -0.017 0.000 0.914 163 S CB -0.188 62.994 63.200 -0.030 0.000 0.776 163 S HN 0.648 nan 8.310 nan 0.000 0.526 164 A N 2.400 125.276 122.820 0.094 0.000 2.305 164 A HA 0.697 5.017 4.320 -0.001 0.000 0.322 164 A C 0.293 178.041 177.584 0.274 0.000 1.187 164 A CA -1.176 50.949 52.037 0.147 0.000 0.825 164 A CB 0.670 19.759 19.000 0.148 0.000 1.164 164 A HN 0.666 nan 8.150 nan 0.000 0.498 165 R N 1.490 122.127 120.500 0.228 0.000 2.543 165 R HA 0.626 4.966 4.340 -0.001 0.000 0.268 165 R C 0.488 176.962 176.300 0.291 0.000 1.067 165 R CA -0.047 56.196 56.100 0.240 0.000 1.142 165 R CB 0.609 30.960 30.300 0.084 0.000 1.110 165 R HN 0.524 nan 8.270 nan 0.000 0.549 169 P HA 0.434 nan 4.420 nan 0.000 0.277 169 P C -2.791 173.876 177.300 -1.056 0.000 1.240 169 P CA -1.405 60.682 63.100 -1.689 0.000 0.798 169 P CB -0.461 30.218 31.700 -1.701 0.000 0.979 170 P HA 0.188 nan 4.420 nan 0.000 0.268 170 P C -0.330 176.485 177.300 -0.808 0.000 1.205 170 P CA 0.556 62.965 63.100 -1.152 0.000 0.771 170 P CB 0.444 30.973 31.700 -1.953 0.000 0.858 171 E N 1.143 121.089 120.200 -0.422 0.000 2.238 171 E HA 0.536 4.886 4.350 -0.001 0.000 0.267 171 E C 0.225 176.798 176.600 -0.045 0.000 0.887 171 E CA -0.630 55.652 56.400 -0.196 0.000 0.769 171 E CB 1.616 31.219 29.700 -0.162 0.000 1.187 171 E HN 0.664 nan 8.360 nan 0.000 0.416 172 G N 1.857 110.659 108.800 0.004 0.000 2.698 172 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.233 172 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.233 172 G C 0.151 175.003 174.900 -0.081 0.000 1.352 172 G CA -0.065 45.007 45.100 -0.047 0.000 0.879 172 G HN 0.645 nan 8.290 nan 0.000 0.567 173 R N 0.851 121.225 120.500 -0.210 0.000 2.362 173 R HA 0.438 4.777 4.340 -0.001 0.000 0.227 173 R C 1.543 177.876 176.300 0.055 0.000 0.905 173 R CA 0.919 56.838 56.100 -0.302 0.000 1.067 173 R CB 0.219 30.254 30.300 -0.442 0.000 1.078 173 R HN 2.138 nan 8.270 nan 0.000 0.516 174 G N 2.146 110.992 108.800 0.076 0.000 2.645 174 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.239 174 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.239 174 G C -0.522 174.422 174.900 0.073 0.000 1.331 174 G CA -0.040 45.125 45.100 0.108 0.000 0.890 174 G HN 0.408 nan 8.290 nan 0.000 0.572 175 D N 0.033 120.481 120.400 0.079 0.000 2.478 175 D HA 0.583 5.222 4.640 -0.001 0.000 0.269 175 D C 1.898 178.234 176.300 0.060 0.000 1.232 175 D CA 0.750 54.784 54.000 0.057 0.000 1.059 175 D CB 0.518 41.349 40.800 0.051 0.000 1.104 175 D HN 1.440 nan 8.370 nan 0.000 0.566 176 A N -0.253 122.593 122.820 0.044 0.000 2.054 176 A HA -0.271 4.049 4.320 -0.001 0.000 0.223 176 A C 1.913 179.523 177.584 0.043 0.000 1.169 176 A CA 2.209 54.269 52.037 0.039 0.000 0.655 176 A CB -0.822 18.193 19.000 0.026 0.000 0.812 176 A HN 0.746 nan 8.150 nan 0.000 0.462 177 E N -2.380 117.850 120.200 0.051 0.000 2.481 177 E HA 0.330 4.679 4.350 -0.001 0.000 0.198 177 E C 1.002 177.657 176.600 0.091 0.000 1.027 177 E CA 0.416 56.848 56.400 0.054 0.000 0.900 177 E CB -0.017 29.708 29.700 0.042 0.000 0.993 177 E HN 0.728 nan 8.360 nan 0.000 0.482 178 G N 0.969 109.841 108.800 0.121 0.000 2.143 178 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.249 178 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.249 178 G C 0.371 175.397 174.900 0.210 0.000 0.981 178 G CA 0.476 45.691 45.100 0.192 0.000 0.665 178 G HN 0.273 nan 8.290 nan 0.000 0.528 179 T N 0.955 115.601 114.554 0.154 0.000 2.870 179 T HA 0.548 4.898 4.350 -0.001 0.000 0.300 179 T C 0.499 175.298 174.700 0.165 0.000 0.989 179 T CA 0.519 62.711 62.100 0.153 0.000 1.139 179 T CB 0.915 69.843 68.868 0.100 0.000 0.920 179 T HN 0.351 nan 8.240 nan 0.000 0.537 180 I N 3.176 123.872 120.570 0.209 0.000 2.533 180 I HA 0.330 4.500 4.170 -0.001 0.000 0.290 180 I C -0.199 176.043 176.117 0.209 0.000 1.056 180 I CA -0.704 60.711 61.300 0.193 0.000 1.057 180 I CB 2.295 40.419 38.000 0.206 0.000 1.240 180 I HN 0.584 nan 8.210 nan 0.000 0.423 181 E N 6.602 126.892 120.200 0.149 0.000 2.437 181 E HA 0.266 4.615 4.350 -0.001 0.000 0.238 181 E C -2.031 174.649 176.600 0.133 0.000 0.969 181 E CA -1.449 55.042 56.400 0.151 0.000 0.759 181 E CB 1.398 31.157 29.700 0.099 0.000 1.283 181 E HN 0.379 nan 8.360 nan 0.000 0.416 182 P HA -0.111 nan 4.420 nan 0.000 0.221 182 P C 0.809 178.174 177.300 0.109 0.000 1.145 182 P CA 1.171 64.339 63.100 0.114 0.000 0.795 182 P CB 0.219 32.010 31.700 0.152 0.000 0.775 183 G N 0.085 108.965 108.800 0.134 0.000 2.130 183 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.216 183 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.216 183 G C 0.162 175.141 174.900 0.132 0.000 0.999 183 G CA 0.288 45.453 45.100 0.108 0.000 0.686 183 G HN 0.493 nan 8.290 nan 0.000 0.515 184 D N -1.028 119.493 120.400 0.202 0.000 2.501 184 D HA 0.441 5.081 4.640 -0.001 0.000 0.224 184 D C 1.635 178.113 176.300 0.296 0.000 1.202 184 D CA 0.303 54.452 54.000 0.247 0.000 0.829 184 D CB -0.237 40.743 40.800 0.299 0.000 1.023 184 D HN 1.468 nan 8.370 nan 0.000 0.499 185 G N -0.432 108.483 108.800 0.192 0.000 2.234 185 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.235 185 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.235 185 G C -0.277 174.605 174.900 -0.030 0.000 0.997 185 G CA -0.192 44.947 45.100 0.065 0.000 0.623 185 G HN 0.328 nan 8.290 nan 0.000 0.514 186 Y N 0.125 120.465 120.300 0.067 0.000 2.352 186 Y HA 0.634 5.183 4.550 -0.001 0.000 0.326 186 Y C 0.541 176.365 175.900 -0.128 0.000 1.166 186 Y CA -0.817 57.243 58.100 -0.066 0.000 1.182 186 Y CB 2.049 40.522 38.460 0.022 0.000 1.216 186 Y HN 0.110 nan 8.280 nan 0.000 0.474 187 V N 2.104 121.900 119.914 -0.196 0.000 2.656 187 V HA 0.418 4.537 4.120 -0.001 0.000 0.307 187 V C -1.185 174.744 176.094 -0.275 0.000 1.051 187 V CA -1.257 60.983 62.300 -0.101 0.000 0.893 187 V CB 1.291 33.084 31.823 -0.049 0.000 0.999 187 V HN 0.729 nan 8.190 nan 0.000 0.426 188 W N 1.300 122.661 121.300 0.102 0.000 2.902 188 W HA 0.722 5.381 4.660 -0.001 0.000 0.346 188 W C -0.165 176.458 176.519 0.172 0.000 1.139 188 W CA -0.580 56.837 57.345 0.119 0.000 1.139 188 W CB 1.428 30.908 29.460 0.033 0.000 1.439 188 W HN 0.510 nan 8.180 nan 0.000 0.558 189 E N 1.403 121.901 120.200 0.496 0.000 2.224 189 E HA 0.196 4.545 4.350 -0.001 0.000 0.265 189 E C -1.673 175.185 176.600 0.429 0.000 0.878 189 E CA -0.995 55.631 56.400 0.376 0.000 0.759 189 E CB 1.419 31.259 29.700 0.233 0.000 1.164 189 E HN 0.477 nan 8.360 nan 0.000 0.414 190 Y N 5.305 125.768 120.300 0.273 0.000 2.442 190 Y HA 0.128 4.678 4.550 -0.001 0.000 0.330 190 Y C -0.081 175.837 175.900 0.031 0.000 1.129 190 Y CA 0.383 58.498 58.100 0.025 0.000 1.365 190 Y CB 0.550 39.027 38.460 0.029 0.000 1.233 190 Y HN 0.637 nan 8.280 nan 0.000 0.529 191 L N 5.740 126.431 121.223 -0.886 0.000 2.488 191 L HA 0.312 4.652 4.340 -0.001 0.000 0.186 191 L C -0.429 176.197 176.870 -0.405 0.000 1.124 191 L CA 0.091 54.688 54.840 -0.404 0.000 0.838 191 L CB 0.055 42.129 42.059 0.025 0.000 1.107 191 L HN 0.681 nan 8.230 nan 0.000 0.494 192 F N -2.001 117.506 119.950 -0.738 0.000 2.877 192 F HA 0.572 5.099 4.527 -0.001 0.000 0.319 192 F C -1.101 174.724 175.800 0.041 0.000 1.174 192 F CA -1.120 56.766 58.000 -0.191 0.000 0.903 192 F CB 1.573 40.609 39.000 0.060 0.000 1.357 192 F HN -0.206 nan 8.300 nan 0.000 0.472 193 E N 1.284 121.682 120.200 0.330 0.000 2.238 193 E HA 0.591 4.940 4.350 -0.001 0.000 0.267 193 E C -1.656 175.099 176.600 0.258 0.000 0.887 193 E CA -0.911 55.593 56.400 0.174 0.000 0.769 193 E CB 2.130 31.960 29.700 0.217 0.000 1.187 193 E HN 0.676 nan 8.360 nan 0.000 0.416 194 I N 5.402 126.018 120.570 0.077 0.000 2.321 194 I HA 0.300 4.469 4.170 -0.001 0.000 0.291 194 I C -2.134 173.820 176.117 -0.272 0.000 0.998 194 I CA -2.384 58.920 61.300 0.008 0.000 1.227 194 I CB 1.288 39.302 38.000 0.025 0.000 1.368 194 I HN 0.360 nan 8.210 nan 0.000 0.466 195 P HA 0.076 nan 4.420 nan 0.000 0.268 195 P C -2.103 174.962 177.300 -0.391 0.000 1.208 195 P CA -0.883 61.949 63.100 -0.446 0.000 0.777 195 P CB 0.118 31.463 31.700 -0.592 0.000 0.875 196 P HA -0.180 nan 4.420 nan 0.000 0.217 196 P C 1.059 178.197 177.300 -0.271 0.000 1.150 196 P CA 1.414 64.332 63.100 -0.305 0.000 0.832 196 P CB -0.231 31.349 31.700 -0.200 0.000 0.787 197 D N -0.681 119.585 120.400 -0.223 0.000 2.178 197 D HA -0.100 4.540 4.640 -0.001 0.000 0.202 197 D C 1.716 177.920 176.300 -0.160 0.000 0.974 197 D CA 1.127 55.030 54.000 -0.162 0.000 0.841 197 D CB -0.933 39.789 40.800 -0.130 0.000 0.953 197 D HN 0.058 nan 8.370 nan 0.000 0.478 198 V N 0.948 120.733 119.914 -0.214 0.000 2.379 198 V HA -0.177 3.943 4.120 -0.001 0.000 0.245 198 V C 2.833 178.806 176.094 -0.202 0.000 1.044 198 V CA 1.550 63.759 62.300 -0.151 0.000 1.036 198 V CB -0.496 31.240 31.823 -0.144 0.000 0.664 198 V HN 0.196 nan 8.190 nan 0.000 0.453 199 S N 0.097 115.548 115.700 -0.416 0.000 2.356 199 S HA -0.126 4.343 4.470 -0.001 0.000 0.223 199 S C 1.890 176.292 174.600 -0.330 0.000 1.032 199 S CA 1.751 59.535 58.200 -0.694 0.000 1.005 199 S CB -0.307 62.034 63.200 -1.433 0.000 0.867 199 S HN 0.490 nan 8.310 nan 0.000 0.449 200 I N 1.850 122.285 120.570 -0.224 0.000 2.202 200 I HA -0.169 4.001 4.170 -0.001 0.000 0.242 200 I C 1.922 178.029 176.117 -0.016 0.000 1.091 200 I CA 1.054 62.308 61.300 -0.077 0.000 1.368 200 I CB -0.336 37.626 38.000 -0.064 0.000 1.058 200 I HN 0.285 nan 8.210 nan 0.000 0.410 201 N N 0.164 118.850 118.700 -0.023 0.000 2.409 201 N HA 0.020 4.760 4.740 -0.001 0.000 0.174 201 N C 1.705 177.243 175.510 0.046 0.000 1.037 201 N CA 0.563 53.628 53.050 0.025 0.000 0.898 201 N CB 0.259 38.763 38.487 0.028 0.000 1.010 201 N HN 0.315 nan 8.380 nan 0.000 0.445 202 R N -0.088 120.430 120.500 0.030 0.000 2.250 202 R HA 0.263 4.602 4.340 -0.001 0.000 0.194 202 R C 0.808 177.155 176.300 0.079 0.000 0.927 202 R CA -0.040 56.091 56.100 0.052 0.000 1.052 202 R CB -0.434 29.899 30.300 0.055 0.000 1.055 202 R HN 0.072 nan 8.270 nan 0.000 0.537 203 C N 1.489 120.845 119.300 0.093 0.000 2.403 203 C HA 0.626 5.085 4.460 -0.001 0.000 0.361 203 C C 1.308 176.425 174.990 0.211 0.000 1.274 203 C CA -0.345 58.787 59.018 0.190 0.000 2.433 203 C CB 1.492 29.399 27.740 0.277 0.000 2.323 203 C HN 0.560 nan 8.230 nan 0.000 0.614 204 T N -1.899 112.807 114.554 0.254 0.000 2.669 204 T HA 0.325 4.674 4.350 -0.001 0.000 0.283 204 T C 0.340 175.155 174.700 0.192 0.000 1.019 204 T CA -0.503 61.727 62.100 0.217 0.000 1.039 204 T CB 0.713 69.716 68.868 0.225 0.000 1.374 204 T HN 0.768 nan 8.240 nan 0.000 0.523 205 N N -0.750 118.033 118.700 0.138 0.000 2.521 205 N HA 0.067 4.806 4.740 -0.001 0.000 0.188 205 N C 1.066 176.548 175.510 -0.047 0.000 1.146 205 N CA 0.097 53.193 53.050 0.077 0.000 0.893 205 N CB 0.052 38.613 38.487 0.124 0.000 0.975 205 N HN 0.693 nan 8.380 nan 0.000 0.451 206 E N -1.126 119.054 120.200 -0.034 0.000 2.434 206 E HA 0.119 4.468 4.350 -0.001 0.000 0.207 206 E C -0.745 175.574 176.600 -0.469 0.000 0.929 206 E CA 0.121 56.354 56.400 -0.277 0.000 1.001 206 E CB 0.462 29.988 29.700 -0.289 0.000 1.016 206 E HN 0.321 nan 8.360 nan 0.000 0.502 207 Y N 0.354 120.679 120.300 0.042 0.000 2.524 207 Y HA 0.424 4.974 4.550 -0.001 0.000 0.347 207 Y C -0.255 175.715 175.900 0.116 0.000 1.005 207 Y CA -1.367 56.769 58.100 0.060 0.000 1.025 207 Y CB 1.521 40.010 38.460 0.049 0.000 1.275 207 Y HN -0.124 nan 8.280 nan 0.000 0.460 208 I N -0.815 119.931 120.570 0.293 0.000 2.693 208 I HA 0.821 4.990 4.170 -0.001 0.000 0.303 208 I C -1.094 175.160 176.117 0.228 0.000 1.025 208 I CA -1.297 60.181 61.300 0.296 0.000 1.086 208 I CB 1.700 39.885 38.000 0.307 0.000 1.268 208 I HN 0.241 nan 8.210 nan 0.000 0.440 209 V N 4.866 124.909 119.914 0.214 0.000 2.607 209 V HA 0.309 4.429 4.120 -0.001 0.000 0.289 209 V C 0.150 176.292 176.094 0.080 0.000 1.053 209 V CA -0.463 61.889 62.300 0.087 0.000 0.996 209 V CB 1.529 33.417 31.823 0.110 0.000 0.995 209 V HN 0.542 nan 8.190 nan 0.000 0.476 210 V N 7.100 126.856 119.914 -0.263 0.000 2.409 210 V HA 0.372 4.492 4.120 -0.001 0.000 0.291 210 V C -2.123 173.421 176.094 -0.916 0.000 1.020 210 V CA -1.804 60.155 62.300 -0.569 0.000 0.848 210 V CB 1.919 33.441 31.823 -0.502 0.000 0.990 210 V HN 0.778 nan 8.190 nan 0.000 0.430 211 P HA 0.009 nan 4.420 nan 0.000 0.268 211 P C -0.492 176.263 177.300 -0.908 0.000 1.205 211 P CA -0.251 62.027 63.100 -1.371 0.000 0.771 211 P CB 0.610 30.920 31.700 -2.318 0.000 0.858 212 W N 3.819 124.756 121.300 -0.605 0.000 2.137 212 W HA 0.102 4.762 4.660 -0.000 0.000 0.344 212 W C -1.138 175.164 176.519 -0.361 0.000 1.286 212 W CA -1.544 55.515 57.345 -0.477 0.000 1.240 212 W CB -0.913 28.251 29.460 -0.493 0.000 1.141 212 W HN 0.463 nan 8.180 nan 0.000 0.579 213 P HA -0.294 nan 4.420 nan 0.000 0.216 213 P C 1.369 178.678 177.300 0.013 0.000 1.157 213 P CA 1.998 65.132 63.100 0.056 0.000 0.880 213 P CB 0.254 32.049 31.700 0.157 0.000 0.791 214 E N -0.289 119.933 120.200 0.038 0.000 2.106 214 E HA -0.196 4.154 4.350 -0.001 0.000 0.192 214 E C 1.999 178.565 176.600 -0.057 0.000 0.984 214 E CA 1.280 57.675 56.400 -0.009 0.000 0.806 214 E CB -0.564 29.148 29.700 0.021 0.000 0.750 214 E HN 0.593 nan 8.360 nan 0.000 0.458 215 E N 0.565 120.749 120.200 -0.027 0.000 2.152 215 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 215 E C 2.160 178.701 176.600 -0.097 0.000 0.983 215 E CA 0.528 56.920 56.400 -0.014 0.000 0.818 215 E CB -0.295 29.451 29.700 0.076 0.000 0.758 215 E HN 0.084 nan 8.360 nan 0.000 0.467 216 L N 1.741 122.806 121.223 -0.262 0.000 2.072 216 L HA -0.059 4.280 4.340 -0.001 0.000 0.205 216 L C 2.430 179.057 176.870 -0.406 0.000 1.079 216 L CA 1.891 56.517 54.840 -0.357 0.000 0.752 216 L CB -0.450 41.312 42.059 -0.496 0.000 0.906 216 L HN 0.048 nan 8.230 nan 0.000 0.436 217 K N -0.668 119.371 120.400 -0.601 0.000 2.097 217 K HA -0.255 4.065 4.320 -0.001 0.000 0.206 217 K C 2.074 178.315 176.600 -0.599 0.000 1.049 217 K CA 1.601 57.197 56.287 -1.150 0.000 0.933 217 K CB -0.034 32.000 32.500 -0.778 0.000 0.717 217 K HN 0.345 nan 8.250 nan 0.000 0.442 218 E N 0.893 120.913 120.200 -0.301 0.000 2.106 218 E HA -0.149 4.201 4.350 -0.001 0.000 0.192 218 E C -0.130 176.409 176.600 -0.102 0.000 0.984 218 E CA 1.270 57.573 56.400 -0.161 0.000 0.806 218 E CB 0.198 29.851 29.700 -0.077 0.000 0.750 218 E HN 0.176 nan 8.360 nan 0.000 0.458 219 D N -1.422 118.952 120.400 -0.044 0.000 2.517 219 D HA 0.189 4.829 4.640 -0.001 0.000 0.263 219 D C -2.245 174.136 176.300 0.135 0.000 1.233 219 D CA -1.938 52.086 54.000 0.039 0.000 0.849 219 D CB 1.038 41.885 40.800 0.078 0.000 1.261 219 D HN -0.089 nan 8.370 nan 0.000 0.516 220 P HA -0.138 nan 4.420 nan 0.000 0.215 220 P C 1.564 179.032 177.300 0.280 0.000 1.153 220 P CA 1.710 64.951 63.100 0.234 0.000 0.853 220 P CB 0.154 31.980 31.700 0.211 0.000 0.788 221 T N -2.026 112.625 114.554 0.161 0.000 2.759 221 T HA -0.225 4.124 4.350 -0.001 0.000 0.269 221 T C 1.914 176.664 174.700 0.083 0.000 1.042 221 T CA 1.226 63.398 62.100 0.120 0.000 1.140 221 T CB -0.839 68.062 68.868 0.056 0.000 0.864 221 T HN 0.063 nan 8.240 nan 0.000 0.455 222 R N -0.054 120.469 120.500 0.038 0.000 2.127 222 R HA -0.070 4.269 4.340 -0.001 0.000 0.238 222 R C 0.773 176.891 176.300 -0.303 0.000 1.134 222 R CA 1.429 57.424 56.100 -0.175 0.000 0.975 222 R CB -0.225 29.926 30.300 -0.248 0.000 0.865 222 R HN 0.603 nan 8.270 nan 0.000 0.447 223 W N 0.105 121.462 121.300 0.095 0.000 3.015 223 W HA 0.415 5.075 4.660 -0.001 0.000 0.429 223 W C 0.662 177.355 176.519 0.290 0.000 0.976 223 W CA -0.030 57.416 57.345 0.168 0.000 2.086 223 W CB 0.324 29.834 29.460 0.084 0.000 1.125 223 W HN 0.219 nan 8.180 nan 0.000 0.721 224 G N 0.881 109.897 108.800 0.360 0.000 2.390 224 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.299 224 G HA3 -0.406 3.553 3.960 -0.001 0.000 0.299 224 G C 0.142 175.367 174.900 0.540 0.000 1.002 224 G CA 0.758 46.080 45.100 0.370 0.000 0.979 224 G HN 0.579 nan 8.290 nan 0.000 0.513 225 Y N -0.322 120.174 120.300 0.326 0.000 2.531 225 Y HA 0.159 4.709 4.550 -0.001 0.000 0.249 225 Y C 2.321 178.375 175.900 0.256 0.000 1.168 225 Y CA 0.412 58.702 58.100 0.317 0.000 1.226 225 Y CB 0.460 39.104 38.460 0.306 0.000 1.177 225 Y HN 0.487 nan 8.280 nan 0.000 0.527 226 E N -0.733 119.626 120.200 0.265 0.000 2.333 226 E HA -0.212 4.137 4.350 -0.001 0.000 0.198 226 E C 0.257 176.925 176.600 0.112 0.000 1.007 226 E CA 1.428 57.925 56.400 0.161 0.000 0.845 226 E CB -0.039 29.731 29.700 0.116 0.000 0.766 226 E HN 0.454 nan 8.360 nan 0.000 0.507 227 D N 1.044 121.502 120.400 0.097 0.000 2.350 227 D HA -0.014 4.626 4.640 -0.001 0.000 0.213 227 D C 0.575 176.906 176.300 0.052 0.000 1.031 227 D CA -0.080 53.966 54.000 0.078 0.000 0.861 227 D CB -0.315 40.527 40.800 0.069 0.000 0.926 227 D HN 0.204 nan 8.370 nan 0.000 0.520 228 N N 1.135 119.797 118.700 -0.063 0.000 2.345 228 N HA -0.069 4.671 4.740 -0.001 0.000 0.243 228 N C 0.325 175.922 175.510 0.144 0.000 1.246 228 N CA 0.505 53.447 53.050 -0.179 0.000 0.863 228 N CB 0.807 38.789 38.487 -0.841 0.000 1.096 228 N HN 0.044 nan 8.380 nan 0.000 0.446 229 L N 1.624 122.881 121.223 0.056 0.000 3.217 229 L HA 0.049 4.388 4.340 -0.001 0.000 0.288 229 L C 1.970 178.646 176.870 -0.323 0.000 1.202 229 L CA 0.026 54.841 54.840 -0.042 0.000 1.027 229 L CB 0.246 42.276 42.059 -0.048 0.000 1.427 229 L HN 0.697 nan 8.230 nan 0.000 0.600 230 T N -2.840 111.608 114.554 -0.177 0.000 3.072 230 T HA -0.145 4.204 4.350 -0.001 0.000 0.266 230 T C 1.675 176.220 174.700 -0.259 0.000 1.127 230 T CA 0.304 62.289 62.100 -0.192 0.000 1.107 230 T CB -0.350 68.479 68.868 -0.066 0.000 0.910 230 T HN 0.556 nan 8.240 nan 0.000 0.513 231 W N 1.867 122.981 121.300 -0.311 0.000 2.392 231 W HA -0.090 4.570 4.660 -0.001 0.000 0.279 231 W C 1.321 177.661 176.519 -0.298 0.000 1.225 231 W CA 0.596 57.626 57.345 -0.525 0.000 1.233 231 W CB -0.971 27.784 29.460 -1.174 0.000 1.122 231 W HN 0.343 nan 8.180 nan 0.000 0.561 232 Q N 0.773 119.835 119.800 -1.229 0.000 2.376 232 Q HA -0.221 4.118 4.340 -0.001 0.000 0.211 232 Q C 1.816 177.557 176.000 -0.433 0.000 0.986 232 Q CA 2.015 57.197 55.803 -1.034 0.000 0.886 232 Q CB -0.092 28.041 28.738 -1.009 0.000 0.927 232 Q HN 0.446 nan 8.270 nan 0.000 0.457 233 Q N -0.775 118.839 119.800 -0.309 0.000 2.534 233 Q HA -0.049 4.290 4.340 -0.001 0.000 0.252 233 Q C 0.787 176.721 176.000 -0.111 0.000 0.850 233 Q CA 1.017 56.717 55.803 -0.173 0.000 0.974 233 Q CB 0.616 29.264 28.738 -0.150 0.000 1.205 233 Q HN 0.374 nan 8.270 nan 0.000 0.593 234 D N -0.442 119.898 120.400 -0.101 0.000 2.339 234 D HA -0.001 4.638 4.640 -0.001 0.000 0.217 234 D C -0.488 175.815 176.300 0.004 0.000 1.050 234 D CA 0.145 54.114 54.000 -0.051 0.000 0.856 234 D CB 0.010 40.798 40.800 -0.020 0.000 0.922 234 D HN 0.037 nan 8.370 nan 0.000 0.518 235 D N -0.367 120.041 120.400 0.013 0.000 2.704 235 D HA -0.294 4.346 4.640 -0.001 0.000 0.232 235 D C -0.657 175.794 176.300 0.252 0.000 1.183 235 D CA 0.461 54.545 54.000 0.141 0.000 0.647 235 D CB -1.537 39.375 40.800 0.187 0.000 1.013 235 D HN 0.299 nan 8.370 nan 0.000 0.415 236 F N -3.503 116.603 119.950 0.259 0.000 3.018 236 F HA -0.201 4.326 4.527 -0.001 0.000 0.287 236 F C 1.700 177.545 175.800 0.074 0.000 0.813 236 F CA 0.697 58.804 58.000 0.178 0.000 1.209 236 F CB -1.709 37.344 39.000 0.089 0.000 1.321 236 F HN 0.319 nan 8.300 nan 0.000 0.477 237 G N 0.431 109.350 108.800 0.198 0.000 3.353 237 G HA2 0.232 4.192 3.960 -0.001 0.000 0.247 237 G HA3 0.232 4.192 3.960 -0.001 0.000 0.247 237 G C 1.166 176.168 174.900 0.171 0.000 1.025 237 G CA 0.154 45.404 45.100 0.251 0.000 1.863 237 G HN 0.392 nan 8.290 nan 0.000 0.635 238 L N 1.543 122.768 121.223 0.002 0.000 2.081 238 L HA -0.148 4.191 4.340 -0.001 0.000 0.212 238 L C 2.759 179.538 176.870 -0.151 0.000 1.080 238 L CA 1.936 56.701 54.840 -0.124 0.000 0.754 238 L CB -0.268 41.523 42.059 -0.448 0.000 0.893 238 L HN 0.577 nan 8.230 nan 0.000 0.433 239 I N -4.033 116.407 120.570 -0.216 0.000 2.423 239 I HA -0.304 3.866 4.170 -0.001 0.000 0.254 239 I C 2.100 178.101 176.117 -0.193 0.000 1.151 239 I CA 1.588 62.716 61.300 -0.287 0.000 1.421 239 I CB -0.938 36.818 38.000 -0.406 0.000 1.079 239 I HN 0.183 nan 8.210 nan 0.000 0.431 240 Y N 1.500 121.771 120.300 -0.048 0.000 2.243 240 Y HA 0.024 4.574 4.550 -0.001 0.000 0.293 240 Y C 2.898 178.801 175.900 0.005 0.000 1.124 240 Y CA 1.083 59.182 58.100 -0.003 0.000 1.159 240 Y CB -0.327 38.144 38.460 0.018 0.000 1.008 240 Y HN -0.045 nan 8.280 nan 0.000 0.527 241 R N -0.130 120.467 120.500 0.162 0.000 2.103 241 R HA -0.159 4.181 4.340 -0.001 0.000 0.242 241 R C 1.882 178.233 176.300 0.086 0.000 1.142 241 R CA 2.090 58.256 56.100 0.109 0.000 0.960 241 R CB -0.762 29.596 30.300 0.097 0.000 0.858 241 R HN 0.365 nan 8.270 nan 0.000 0.439 242 V N -1.840 118.105 119.914 0.051 0.000 3.649 242 V HA 0.190 4.309 4.120 -0.001 0.000 0.275 242 V C 0.064 176.183 176.094 0.042 0.000 1.281 242 V CA -0.119 62.214 62.300 0.055 0.000 1.143 242 V CB -0.560 31.295 31.823 0.054 0.000 0.892 242 V HN 0.234 nan 8.190 nan 0.000 0.441 243 K N 0.335 120.756 120.400 0.035 0.000 3.150 243 K HA -0.158 4.161 4.320 -0.001 0.000 0.267 243 K C 0.432 177.028 176.600 -0.007 0.000 1.028 243 K CA 0.553 56.858 56.287 0.030 0.000 0.753 243 K CB -1.907 30.633 32.500 0.067 0.000 1.288 243 K HN 0.952 nan 8.250 nan 0.000 0.473 244 A N 2.185 124.959 122.820 -0.077 0.000 2.401 244 A HA 0.319 4.639 4.320 -0.001 0.000 0.259 244 A C 0.982 178.511 177.584 -0.090 0.000 1.103 244 A CA 0.092 52.071 52.037 -0.098 0.000 0.789 244 A CB 0.122 18.996 19.000 -0.209 0.000 1.035 244 A HN 0.566 nan 8.150 nan 0.000 0.491 245 N N 0.946 119.642 118.700 -0.007 0.000 2.286 245 N HA 0.065 4.805 4.740 -0.001 0.000 0.245 245 N C -0.916 174.716 175.510 0.203 0.000 1.363 245 N CA -0.126 52.968 53.050 0.074 0.000 0.822 245 N CB 0.684 39.231 38.487 0.101 0.000 1.345 245 N HN 0.326 nan 8.380 nan 0.000 0.494 246 T N 1.614 116.241 114.554 0.120 0.000 2.848 246 T HA 0.542 4.892 4.350 -0.001 0.000 0.285 246 T C -0.237 174.511 174.700 0.080 0.000 0.995 246 T CA -0.373 61.811 62.100 0.140 0.000 0.970 246 T CB 2.035 70.936 68.868 0.053 0.000 0.976 246 T HN 0.062 nan 8.240 nan 0.000 0.441 247 I N 2.560 123.244 120.570 0.191 0.000 2.441 247 I HA 0.524 4.694 4.170 -0.001 0.000 0.295 247 I C 0.194 176.317 176.117 0.009 0.000 0.994 247 I CA -0.893 60.478 61.300 0.117 0.000 1.144 247 I CB 1.803 39.967 38.000 0.274 0.000 1.314 247 I HN 0.315 nan 8.210 nan 0.000 0.445 248 R N 5.308 125.760 120.500 -0.079 0.000 2.445 248 R HA 0.534 4.874 4.340 -0.001 0.000 0.308 248 R C -1.614 174.667 176.300 -0.032 0.000 0.961 248 R CA -0.478 55.582 56.100 -0.066 0.000 0.862 248 R CB 1.188 31.395 30.300 -0.154 0.000 1.144 248 R HN 0.291 nan 8.270 nan 0.000 0.447 249 F N 2.414 122.247 119.950 -0.196 0.000 2.399 249 F HA 0.362 4.888 4.527 -0.001 0.000 0.334 249 F C 0.382 176.082 175.800 -0.166 0.000 1.097 249 F CA -0.482 57.412 58.000 -0.177 0.000 1.076 249 F CB 1.619 40.463 39.000 -0.260 0.000 1.162 249 F HN 0.349 nan 8.300 nan 0.000 0.495 250 K N 2.249 122.646 120.400 -0.005 0.000 2.753 250 K HA 0.690 5.010 4.320 -0.001 0.000 0.185 250 K C -1.194 175.216 176.600 -0.316 0.000 1.071 250 K CA -0.079 56.108 56.287 -0.167 0.000 0.999 250 K CB 0.585 33.025 32.500 -0.099 0.000 1.244 250 K HN 0.669 nan 8.250 nan 0.000 0.594 251 A N 1.920 124.548 122.820 -0.320 0.000 2.311 251 A HA 0.750 5.069 4.320 -0.001 0.000 0.334 251 A C -1.414 175.860 177.584 -0.516 0.000 1.139 251 A CA -0.492 51.376 52.037 -0.282 0.000 0.830 251 A CB 0.528 19.499 19.000 -0.048 0.000 1.234 251 A HN 0.485 nan 8.150 nan 0.000 0.483 252 Y N -0.258 120.039 120.300 -0.005 0.000 2.425 252 Y HA 0.500 5.049 4.550 -0.001 0.000 0.344 252 Y C -0.336 175.524 175.900 -0.066 0.000 0.969 252 Y CA -0.542 57.539 58.100 -0.031 0.000 1.052 252 Y CB 1.982 40.429 38.460 -0.022 0.000 1.215 252 Y HN 0.464 nan 8.280 nan 0.000 0.451 253 L N 3.879 125.125 121.223 0.039 0.000 2.272 253 L HA 0.314 4.653 4.340 -0.001 0.000 0.284 253 L C -0.600 176.285 176.870 0.025 0.000 1.045 253 L CA -0.497 54.276 54.840 -0.112 0.000 0.842 253 L CB 0.734 42.474 42.059 -0.531 0.000 1.224 253 L HN 0.588 nan 8.230 nan 0.000 0.430 254 D N 1.448 121.928 120.400 0.133 0.000 2.347 254 D HA 0.112 4.751 4.640 -0.001 0.000 0.235 254 D C 1.020 177.484 176.300 0.274 0.000 1.149 254 D CA -0.018 54.078 54.000 0.159 0.000 0.850 254 D CB 1.584 42.463 40.800 0.132 0.000 1.061 254 D HN 0.344 nan 8.370 nan 0.000 0.487 255 S N 2.112 117.925 115.700 0.189 0.000 2.420 255 S HA -0.137 4.332 4.470 -0.001 0.000 0.237 255 S C 2.095 176.780 174.600 0.141 0.000 1.023 255 S CA 0.555 58.876 58.200 0.201 0.000 0.991 255 S CB 0.029 63.300 63.200 0.119 0.000 0.792 255 S HN 0.533 nan 8.310 nan 0.000 0.488 256 V N 0.063 120.029 119.914 0.087 0.000 2.660 256 V HA -0.196 3.923 4.120 -0.001 0.000 0.257 256 V C 1.467 177.388 176.094 -0.287 0.000 1.088 256 V CA 1.585 63.837 62.300 -0.080 0.000 1.106 256 V CB -0.831 30.924 31.823 -0.113 0.000 0.686 256 V HN 0.572 nan 8.190 nan 0.000 0.481 257 Y N -2.214 117.870 120.300 -0.360 0.000 2.449 257 Y HA 0.361 4.910 4.550 -0.001 0.000 0.254 257 Y C 0.558 175.920 175.900 -0.897 0.000 1.140 257 Y CA -0.545 57.085 58.100 -0.783 0.000 1.272 257 Y CB 0.281 37.936 38.460 -1.340 0.000 1.114 257 Y HN 0.245 nan 8.280 nan 0.000 0.525 258 F N 0.743 120.811 119.950 0.197 0.000 2.710 258 F HA 0.358 4.885 4.527 -0.001 0.000 0.345 258 F C -1.901 173.983 175.800 0.140 0.000 1.362 258 F CA -2.342 55.786 58.000 0.213 0.000 1.175 258 F CB 0.829 40.038 39.000 0.348 0.000 1.561 258 F HN -0.196 nan 8.300 nan 0.000 0.593 259 P HA -0.204 nan 4.420 nan 0.000 0.215 259 P C 0.844 178.228 177.300 0.140 0.000 1.153 259 P CA 1.794 64.968 63.100 0.124 0.000 0.853 259 P CB 0.420 32.157 31.700 0.062 0.000 0.788 260 E N 0.592 120.886 120.200 0.157 0.000 2.051 260 E HA -0.131 4.218 4.350 -0.001 0.000 0.192 260 E C 2.341 179.033 176.600 0.154 0.000 0.991 260 E CA 1.354 57.834 56.400 0.133 0.000 0.799 260 E CB -0.725 29.049 29.700 0.124 0.000 0.748 260 E HN 0.217 nan 8.360 nan 0.000 0.449 261 A N 1.284 124.239 122.820 0.224 0.000 2.015 261 A HA 0.042 4.361 4.320 -0.001 0.000 0.219 261 A C 2.203 179.907 177.584 0.200 0.000 1.163 261 A CA 1.395 53.578 52.037 0.244 0.000 0.646 261 A CB -0.249 18.977 19.000 0.377 0.000 0.806 261 A HN 0.258 nan 8.150 nan 0.000 0.448 262 A N -1.201 121.729 122.820 0.183 0.000 2.379 262 A HA 0.512 4.831 4.320 -0.001 0.000 0.236 262 A C 0.505 178.148 177.584 0.099 0.000 1.272 262 A CA -0.425 51.693 52.037 0.136 0.000 0.886 262 A CB -0.446 18.633 19.000 0.132 0.000 0.962 262 A HN 0.419 nan 8.150 nan 0.000 0.504 263 L N 1.194 122.473 121.223 0.094 0.000 2.490 263 L HA 0.272 4.612 4.340 -0.001 0.000 0.274 263 L C -2.418 174.486 176.870 0.056 0.000 1.201 263 L CA -1.515 53.365 54.840 0.067 0.000 0.869 263 L CB 0.172 42.268 42.059 0.062 0.000 1.123 263 L HN -0.004 nan 8.230 nan 0.000 0.484 264 P HA 0.159 nan 4.420 nan 0.000 0.261 264 P C 0.513 177.832 177.300 0.031 0.000 1.183 264 P CA 1.152 64.273 63.100 0.035 0.000 0.761 264 P CB 0.492 32.208 31.700 0.027 0.000 0.785 265 G N 2.487 111.304 108.800 0.030 0.000 2.195 265 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.246 265 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.246 265 G C 0.256 175.172 174.900 0.026 0.000 0.984 265 G CA 0.037 45.151 45.100 0.023 0.000 0.633 265 G HN 0.785 nan 8.290 nan 0.000 0.525 266 N N 0.021 118.745 118.700 0.040 0.000 2.374 266 N HA 0.346 5.085 4.740 -0.001 0.000 0.241 266 N C 0.603 176.134 175.510 0.035 0.000 1.262 266 N CA 0.515 53.593 53.050 0.047 0.000 0.880 266 N CB 0.367 38.900 38.487 0.076 0.000 1.105 266 N HN 0.286 nan 8.380 nan 0.000 0.438 267 K N 0.965 121.380 120.400 0.025 0.000 2.577 267 K HA 0.210 4.529 4.320 -0.001 0.000 0.210 267 K C 0.560 177.157 176.600 -0.006 0.000 1.048 267 K CA 0.043 56.330 56.287 -0.001 0.000 1.188 267 K CB -0.449 32.037 32.500 -0.023 0.000 0.910 267 K HN 0.854 nan 8.250 nan 0.000 0.483 268 G N 2.143 110.969 108.800 0.044 0.000 2.741 268 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.222 268 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.222 268 G C -0.486 174.497 174.900 0.139 0.000 1.364 268 G CA -0.412 44.730 45.100 0.070 0.000 0.866 268 G HN 0.338 nan 8.290 nan 0.000 0.555 269 F N -1.705 118.269 119.950 0.040 0.000 2.561 269 F HA 0.915 5.442 4.527 -0.000 0.000 0.321 269 F C 0.843 176.671 175.800 0.046 0.000 1.065 269 F CA -1.426 56.611 58.000 0.062 0.000 0.934 269 F CB 1.904 41.022 39.000 0.197 0.000 1.215 269 F HN 0.464 nan 8.300 nan 0.000 0.471 270 R N 0.137 120.689 120.500 0.086 0.000 2.531 270 R HA 0.270 4.609 4.340 -0.001 0.000 0.316 270 R C -0.574 175.910 176.300 0.305 0.000 0.955 270 R CA -0.232 55.919 56.100 0.086 0.000 1.120 270 R CB 0.879 31.121 30.300 -0.097 0.000 1.361 270 R HN 0.711 nan 8.270 nan 0.000 0.534 271 Q N 0.498 120.500 119.800 0.335 0.000 2.394 271 Q HA 0.497 4.837 4.340 -0.001 0.000 0.273 271 Q C -1.244 174.939 176.000 0.305 0.000 1.089 271 Q CA -0.806 55.169 55.803 0.288 0.000 0.812 271 Q CB 2.723 31.567 28.738 0.176 0.000 1.353 271 Q HN -0.077 nan 8.270 nan 0.000 0.438 272 I N 1.370 122.073 120.570 0.222 0.000 2.647 272 I HA 0.506 4.676 4.170 -0.001 0.000 0.295 272 I C -0.535 175.674 176.117 0.154 0.000 1.078 272 I CA -0.315 61.111 61.300 0.210 0.000 1.048 272 I CB 1.968 40.121 38.000 0.255 0.000 1.239 272 I HN 0.734 nan 8.210 nan 0.000 0.421 273 S N 6.462 122.254 115.700 0.153 0.000 2.570 273 S HA 0.735 5.204 4.470 -0.001 0.000 0.270 273 S C -1.659 173.062 174.600 0.201 0.000 1.149 273 S CA -0.730 57.572 58.200 0.170 0.000 0.837 273 S CB 2.186 65.419 63.200 0.056 0.000 1.124 273 S HN 0.305 nan 8.310 nan 0.000 0.465 274 I N 2.690 123.428 120.570 0.279 0.000 2.406 274 I HA 0.505 4.675 4.170 -0.001 0.000 0.290 274 I C -0.723 175.548 176.117 0.257 0.000 0.999 274 I CA -0.774 60.680 61.300 0.256 0.000 1.124 274 I CB 1.408 39.589 38.000 0.301 0.000 1.289 274 I HN 0.730 nan 8.210 nan 0.000 0.441 275 I N 5.170 125.892 120.570 0.253 0.000 2.465 275 I HA 0.280 4.450 4.170 -0.001 0.000 0.291 275 I C 0.196 176.491 176.117 0.297 0.000 1.014 275 I CA -0.586 60.867 61.300 0.256 0.000 1.093 275 I CB 2.524 40.651 38.000 0.212 0.000 1.267 275 I HN 0.546 nan 8.210 nan 0.000 0.431 276 T N 1.638 116.350 114.554 0.264 0.000 2.795 276 T HA 0.330 4.679 4.350 -0.001 0.000 0.282 276 T C 0.242 175.070 174.700 0.213 0.000 0.980 276 T CA -0.627 61.617 62.100 0.240 0.000 1.012 276 T CB 0.988 69.986 68.868 0.217 0.000 0.936 276 T HN 0.638 nan 8.240 nan 0.000 0.457 277 N N 1.770 120.597 118.700 0.213 0.000 2.714 277 N HA -0.100 4.639 4.740 -0.001 0.000 0.253 277 N C -2.364 173.238 175.510 0.153 0.000 1.024 277 N CA 0.474 53.630 53.050 0.176 0.000 0.726 277 N CB -1.112 37.445 38.487 0.117 0.000 0.908 277 N HN 0.631 nan 8.380 nan 0.000 0.542 278 P HA 0.220 nan 4.420 nan 0.000 0.274 278 P C 0.313 177.609 177.300 -0.007 0.000 1.256 278 P CA -0.310 62.839 63.100 0.082 0.000 0.795 278 P CB 0.978 32.697 31.700 0.032 0.000 1.038 279 L N 0.018 121.215 121.223 -0.042 0.000 2.334 279 L HA 0.404 4.744 4.340 -0.001 0.000 0.273 279 L C 0.977 177.755 176.870 -0.153 0.000 1.013 279 L CA -0.964 53.831 54.840 -0.075 0.000 0.816 279 L CB 1.239 43.271 42.059 -0.045 0.000 1.278 279 L HN 0.330 nan 8.230 nan 0.000 0.431 280 E N 0.953 121.059 120.200 -0.156 0.000 2.392 280 E HA 0.362 4.712 4.350 -0.001 0.000 0.259 280 E C -0.158 176.380 176.600 -0.103 0.000 1.108 280 E CA -0.603 55.690 56.400 -0.178 0.000 0.916 280 E CB 0.946 30.593 29.700 -0.088 0.000 0.989 280 E HN 0.655 nan 8.360 nan 0.000 0.432 281 A N 2.492 125.261 122.820 -0.086 0.000 2.507 281 A HA 0.038 4.358 4.320 -0.001 0.000 0.235 281 A C -0.022 177.532 177.584 -0.049 0.000 1.070 281 A CA 0.435 52.432 52.037 -0.066 0.000 0.768 281 A CB 0.247 19.218 19.000 -0.048 0.000 1.011 281 A HN 0.479 nan 8.150 nan 0.000 0.502 282 K N 0.495 120.863 120.400 -0.054 0.000 2.281 282 K HA 0.586 4.906 4.320 -0.001 0.000 0.242 282 K C 0.918 177.479 176.600 -0.065 0.000 0.971 282 K CA -0.194 56.070 56.287 -0.038 0.000 0.834 282 K CB 1.979 34.466 32.500 -0.022 0.000 1.181 282 K HN 0.638 nan 8.250 nan 0.000 0.435 283 A N 1.163 123.948 122.820 -0.057 0.000 1.898 283 A HA -0.008 4.312 4.320 -0.001 0.000 0.214 283 A C 0.071 177.400 177.584 -0.426 0.000 1.183 283 A CA 1.273 53.200 52.037 -0.183 0.000 0.622 283 A CB -0.337 18.623 19.000 -0.066 0.000 0.824 283 A HN 0.710 nan 8.150 nan 0.000 0.444 284 H N -2.408 116.650 119.070 -0.020 0.000 2.717 284 H HA 0.346 4.902 4.556 0.000 0.000 0.366 284 H C -1.969 173.344 175.328 -0.025 0.000 1.132 284 H CA -1.457 54.579 56.048 -0.021 0.000 1.180 284 H CB 1.610 31.362 29.762 -0.016 0.000 1.678 284 H HN -0.068 nan 8.280 nan 0.000 0.537 285 P HA -0.218 nan 4.420 nan 0.000 0.217 285 P C 0.718 178.036 177.300 0.030 0.000 1.148 285 P CA 1.323 64.438 63.100 0.026 0.000 0.828 285 P CB 0.601 32.308 31.700 0.012 0.000 0.783 286 N N 0.045 118.775 118.700 0.050 0.000 2.383 286 N HA 0.003 4.743 4.740 -0.001 0.000 0.192 286 N C 0.082 175.605 175.510 0.022 0.000 1.141 286 N CA 0.189 53.253 53.050 0.024 0.000 0.851 286 N CB -0.200 38.292 38.487 0.009 0.000 0.976 286 N HN 0.112 nan 8.380 nan 0.000 0.465 287 D N 0.837 121.264 120.400 0.045 0.000 2.377 287 D HA 0.215 4.854 4.640 -0.001 0.000 0.245 287 D C -2.143 174.168 176.300 0.019 0.000 1.196 287 D CA -1.123 52.900 54.000 0.038 0.000 0.962 287 D CB 0.293 41.135 40.800 0.071 0.000 1.127 287 D HN 0.063 nan 8.370 nan 0.000 0.471 288 P HA 0.056 nan 4.420 nan 0.000 0.269 288 P C -0.335 176.970 177.300 0.008 0.000 1.209 288 P CA -0.124 62.982 63.100 0.010 0.000 0.776 288 P CB 0.494 32.201 31.700 0.011 0.000 0.876 289 N N 0.905 119.608 118.700 0.005 0.000 2.529 289 N HA 0.276 5.016 4.740 -0.001 0.000 0.278 289 N C -0.882 174.631 175.510 0.005 0.000 1.146 289 N CA -0.055 52.996 53.050 0.001 0.000 0.980 289 N CB 0.605 39.093 38.487 0.002 0.000 1.124 289 N HN 0.038 nan 8.380 nan 0.000 0.458 290 V N 2.732 122.646 119.914 0.001 0.000 2.525 290 V HA 0.197 4.316 4.120 -0.001 0.000 0.299 290 V C 0.059 176.156 176.094 0.005 0.000 1.034 290 V CA -0.993 61.312 62.300 0.009 0.000 0.863 290 V CB 1.773 33.603 31.823 0.012 0.000 0.999 290 V HN 0.431 nan 8.190 nan 0.000 0.423 291 K N 3.243 123.657 120.400 0.024 0.000 2.416 291 K HA 0.400 4.720 4.320 -0.001 0.000 0.283 291 K C 0.384 177.013 176.600 0.048 0.000 1.037 291 K CA 0.064 56.373 56.287 0.037 0.000 0.995 291 K CB 1.288 33.822 32.500 0.057 0.000 0.938 291 K HN 0.818 nan 8.250 nan 0.000 0.475 292 A N 3.903 126.730 122.820 0.012 0.000 2.396 292 A HA 0.097 4.417 4.320 -0.001 0.000 0.279 292 A C 0.286 178.038 177.584 0.281 0.000 1.165 292 A CA -0.060 51.967 52.037 -0.018 0.000 0.824 292 A CB -0.022 18.700 19.000 -0.463 0.000 1.100 292 A HN 0.787 nan 8.150 nan 0.000 0.516 293 E N 1.618 122.031 120.200 0.355 0.000 2.714 293 E HA 0.075 4.425 4.350 -0.001 0.000 0.219 293 E C -0.196 176.620 176.600 0.360 0.000 0.979 293 E CA -0.387 56.216 56.400 0.339 0.000 1.092 293 E CB 0.587 30.393 29.700 0.177 0.000 1.049 293 E HN 0.444 nan 8.360 nan 0.000 0.487 294 K N 1.298 122.006 120.400 0.513 0.000 2.090 294 K HA 0.142 4.462 4.320 -0.001 0.000 0.250 294 K C 0.736 177.521 176.600 0.309 0.000 1.004 294 K CA -0.239 56.200 56.287 0.254 0.000 0.919 294 K CB 0.654 33.108 32.500 -0.076 0.000 1.045 294 K HN -0.048 nan 8.250 nan 0.000 0.471 295 D N 0.454 120.961 120.400 0.178 0.000 2.126 295 D HA -0.191 4.449 4.640 -0.001 0.000 0.190 295 D C 0.623 177.179 176.300 0.426 0.000 1.001 295 D CA 2.051 56.201 54.000 0.251 0.000 0.841 295 D CB 0.014 40.964 40.800 0.250 0.000 0.949 295 D HN 0.609 nan 8.370 nan 0.000 0.446 296 Y N -2.868 117.449 120.300 0.028 0.000 2.670 296 Y HA 0.578 5.128 4.550 -0.000 0.000 0.334 296 Y C -1.599 174.203 175.900 -0.162 0.000 1.185 296 Y CA -1.477 56.706 58.100 0.139 0.000 1.053 296 Y CB 1.037 39.553 38.460 0.092 0.000 1.298 296 Y HN -0.240 nan 8.280 nan 0.000 0.459 297 Y N -0.042 120.277 120.300 0.031 0.000 2.552 297 Y HA 0.300 4.849 4.550 -0.001 0.000 0.337 297 Y C -1.207 174.711 175.900 0.031 0.000 1.094 297 Y CA -1.350 56.664 58.100 -0.144 0.000 1.028 297 Y CB 2.007 40.343 38.460 -0.207 0.000 1.321 297 Y HN 0.592 nan 8.280 nan 0.000 0.456 298 D N 3.885 124.380 120.400 0.158 0.000 2.256 298 D HA 0.179 4.818 4.640 -0.001 0.000 0.250 298 D C -1.866 174.488 176.300 0.090 0.000 1.093 298 D CA -1.456 52.631 54.000 0.145 0.000 0.882 298 D CB 1.767 42.627 40.800 0.099 0.000 1.185 298 D HN 0.243 nan 8.370 nan 0.000 0.437 299 P HA -0.253 nan 4.420 nan 0.000 0.220 299 P C 1.244 178.606 177.300 0.102 0.000 1.155 299 P CA 1.549 64.668 63.100 0.032 0.000 0.880 299 P CB 0.130 31.823 31.700 -0.011 0.000 0.790 300 E N -1.142 119.096 120.200 0.063 0.000 2.333 300 E HA -0.186 4.163 4.350 -0.001 0.000 0.198 300 E C 0.790 177.407 176.600 0.029 0.000 1.007 300 E CA 1.058 57.482 56.400 0.039 0.000 0.845 300 E CB -0.787 28.926 29.700 0.021 0.000 0.766 300 E HN 0.266 nan 8.360 nan 0.000 0.507 301 D N 0.482 120.913 120.400 0.053 0.000 2.340 301 D HA 0.201 4.840 4.640 -0.001 0.000 0.220 301 D C 0.436 176.728 176.300 -0.014 0.000 1.039 301 D CA 0.318 54.355 54.000 0.061 0.000 0.866 301 D CB 0.322 41.218 40.800 0.161 0.000 0.913 301 D HN 0.190 nan 8.370 nan 0.000 0.523 305 H N -2.037 115.863 119.070 -1.951 0.000 3.080 305 H HA -0.158 4.397 4.556 -0.001 0.000 0.254 305 H C -0.045 175.036 175.328 -0.412 0.000 1.179 305 H CA 1.128 56.571 56.048 -1.007 0.000 1.144 305 H CB -1.775 27.651 29.762 -0.560 0.000 1.261 305 H HN 0.653 nan 8.280 nan 0.000 0.333 306 S N -0.525 115.015 115.700 -0.268 0.000 2.693 306 S HA 0.656 5.126 4.470 -0.001 0.000 0.276 306 S C 1.140 175.838 174.600 0.163 0.000 1.192 306 S CA 0.377 58.563 58.200 -0.024 0.000 0.994 306 S CB 2.826 65.994 63.200 -0.054 0.000 1.012 306 S HN 1.381 nan 8.310 nan 0.000 0.550 307 G N 0.476 109.355 108.800 0.133 0.000 2.855 307 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.352 307 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.352 307 G C -0.892 174.120 174.900 0.188 0.000 1.415 307 G CA -0.274 44.931 45.100 0.175 0.000 0.871 307 G HN 0.830 nan 8.290 nan 0.000 0.543 314 N N 3.026 121.686 118.700 -0.068 0.000 2.405 314 N HA 0.569 5.309 4.740 -0.001 0.000 0.299 314 N C -0.880 174.613 175.510 -0.029 0.000 1.075 314 N CA -0.284 52.781 53.050 0.024 0.000 0.884 314 N CB 1.390 39.731 38.487 -0.243 0.000 1.194 314 N HN 0.432 nan 8.380 nan 0.000 0.491 315 R N 0.910 121.500 120.500 0.150 0.000 2.764 315 R HA 0.524 4.864 4.340 -0.001 0.000 0.270 315 R C -2.838 173.612 176.300 0.251 0.000 1.014 315 R CA -1.646 54.510 56.100 0.093 0.000 0.904 315 R CB 1.011 31.344 30.300 0.055 0.000 1.236 315 R HN 0.273 nan 8.270 nan 0.000 0.466 316 P HA 0.066 nan 4.420 nan 0.000 0.272 316 P C -2.365 174.974 177.300 0.064 0.000 1.230 316 P CA -1.010 62.221 63.100 0.219 0.000 0.788 316 P CB 0.075 31.869 31.700 0.157 0.000 0.949 317 P HA 0.065 nan 4.420 nan 0.000 0.265 317 P C -0.692 176.480 177.300 -0.214 0.000 1.193 317 P CA 0.809 63.819 63.100 -0.150 0.000 0.765 317 P CB 0.370 31.996 31.700 -0.123 0.000 0.823 318 I N 4.528 124.850 120.570 -0.413 0.000 2.447 318 I HA 0.337 4.506 4.170 -0.001 0.000 0.287 318 I C 0.801 176.802 176.117 -0.194 0.000 1.023 318 I CA -1.069 60.034 61.300 -0.328 0.000 1.083 318 I CB 1.420 39.155 38.000 -0.442 0.000 1.245 318 I HN 0.314 nan 8.210 nan 0.000 0.434 324 Q N 0.018 119.837 119.800 0.031 0.000 2.345 324 Q HA 0.677 5.016 4.340 -0.001 0.000 0.275 324 Q C -1.258 174.768 176.000 0.044 0.000 1.063 324 Q CA -0.255 55.568 55.803 0.034 0.000 0.819 324 Q CB 2.105 30.868 28.738 0.041 0.000 1.356 324 Q HN -0.081 nan 8.270 nan 0.000 0.418 325 T N 2.103 116.680 114.554 0.039 0.000 2.823 325 T HA 0.500 4.849 4.350 -0.001 0.000 0.279 325 T C -1.026 173.736 174.700 0.102 0.000 0.998 325 T CA -0.574 61.561 62.100 0.058 0.000 0.994 325 T CB 1.232 70.108 68.868 0.013 0.000 0.960 325 T HN 0.416 nan 8.240 nan 0.000 0.448 326 E N 2.238 122.498 120.200 0.101 0.000 2.134 326 E HA 0.238 4.588 4.350 -0.001 0.000 0.278 326 E C -0.490 176.194 176.600 0.139 0.000 0.959 326 E CA -0.567 55.899 56.400 0.110 0.000 0.783 326 E CB 0.817 30.559 29.700 0.069 0.000 1.095 326 E HN 0.578 nan 8.360 nan 0.000 0.399 327 E N 4.827 125.121 120.200 0.158 0.000 2.289 327 E HA 0.213 4.562 4.350 -0.001 0.000 0.278 327 E C -0.528 176.051 176.600 -0.036 0.000 1.032 327 E CA -0.577 55.833 56.400 0.016 0.000 0.854 327 E CB 0.595 30.324 29.700 0.049 0.000 1.046 327 E HN 0.453 nan 8.360 nan 0.000 0.409 328 I N 4.059 124.555 120.570 -0.124 0.000 2.378 328 I HA 0.272 4.442 4.170 -0.001 0.000 0.291 328 I C -0.614 175.455 176.117 -0.081 0.000 0.992 328 I CA -0.699 60.569 61.300 -0.054 0.000 1.154 328 I CB 1.094 39.062 38.000 -0.052 0.000 1.315 328 I HN 0.523 nan 8.210 nan 0.000 0.448 329 N N 6.728 125.406 118.700 -0.038 0.000 2.342 329 N HA 0.732 5.471 4.740 -0.001 0.000 0.293 329 N C -0.933 174.538 175.510 -0.066 0.000 1.026 329 N CA -0.488 52.539 53.050 -0.037 0.000 0.857 329 N CB 2.651 41.133 38.487 -0.009 0.000 1.256 329 N HN 0.425 nan 8.380 nan 0.000 0.484 330 I N 1.718 122.208 120.570 -0.133 0.000 2.828 330 I HA 0.428 4.597 4.170 -0.001 0.000 0.302 330 I C -1.105 174.905 176.117 -0.178 0.000 1.101 330 I CA -0.797 60.322 61.300 -0.301 0.000 1.031 330 I CB 2.252 39.691 38.000 -0.935 0.000 1.231 330 I HN 0.215 nan 8.210 nan 0.000 0.427 331 L N 4.918 126.063 121.223 -0.130 0.000 2.349 331 L HA 0.534 4.874 4.340 -0.001 0.000 0.278 331 L C -1.210 175.746 176.870 0.145 0.000 0.996 331 L CA -0.309 54.514 54.840 -0.028 0.000 0.825 331 L CB 1.634 43.672 42.059 -0.036 0.000 1.243 331 L HN 0.421 nan 8.230 nan 0.000 0.412 332 F N 1.339 121.244 119.950 -0.074 0.000 2.426 332 F HA 0.389 4.916 4.527 -0.001 0.000 0.348 332 F C 0.169 175.834 175.800 -0.225 0.000 1.124 332 F CA -0.828 57.031 58.000 -0.235 0.000 1.008 332 F CB 2.405 41.227 39.000 -0.297 0.000 1.139 332 F HN 0.353 nan 8.300 nan 0.000 0.452 333 T N 4.734 119.209 114.554 -0.133 0.000 2.758 333 T HA 0.422 4.772 4.350 -0.001 0.000 0.285 333 T C -0.387 174.154 174.700 -0.265 0.000 0.981 333 T CA -0.279 61.781 62.100 -0.067 0.000 0.965 333 T CB 0.730 69.597 68.868 -0.001 0.000 0.927 333 T HN 0.195 nan 8.240 nan 0.000 0.448 334 F N 0.000 119.934 119.950 -0.027 0.000 2.286 334 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 334 F CA 0.000 57.959 58.000 -0.068 0.000 1.383 334 F CB 0.000 38.958 39.000 -0.071 0.000 1.145 334 F HN 0.000 nan 8.300 nan 0.000 0.574