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 1pkk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MILSDKDIID YVTSKRIIIK PFNKDFVGPC SYDVTLGDEF IIYDDEVYDL DATA SEQUENCE SKELNYKRIK IKNSILVCPL NYNLTEEKIN YFKEKYNVDY VVEGGVLGTT DATA SEQUENCE NEYIELPNDI SAQYQGRSSL GRVFLTSHQT AGWIDAGFKG KITLEIVAFD DATA SEQUENCE KPVILYKNQR IGQLIFSKLL SPADVGY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.324 55.300 0.039 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 I N 2.978 123.583 120.570 0.058 0.000 2.396 2 I HA 0.348 4.517 4.170 -0.000 0.000 0.292 2 I C -0.007 176.140 176.117 0.050 0.000 0.999 2 I CA -0.989 60.354 61.300 0.072 0.000 1.310 2 I CB 1.216 39.256 38.000 0.066 0.000 1.404 2 I HN 0.471 nan 8.210 nan 0.000 0.496 3 L N 5.754 127.007 121.223 0.051 0.000 2.416 3 L HA 0.111 4.451 4.340 -0.000 0.000 0.272 3 L C 0.739 177.638 176.870 0.047 0.000 1.161 3 L CA 0.613 55.453 54.840 0.001 0.000 0.845 3 L CB 0.808 42.807 42.059 -0.101 0.000 1.119 3 L HN 0.724 nan 8.230 nan 0.000 0.464 4 S N 0.514 116.235 115.700 0.034 0.000 2.713 4 S HA 0.267 4.737 4.470 -0.000 0.000 0.277 4 S C 0.856 175.499 174.600 0.071 0.000 1.168 4 S CA -0.140 58.092 58.200 0.053 0.000 0.994 4 S CB 0.857 64.083 63.200 0.043 0.000 1.054 4 S HN 0.673 nan 8.310 nan 0.000 0.555 5 D N 0.977 121.426 120.400 0.082 0.000 2.133 5 D HA -0.234 4.406 4.640 -0.000 0.000 0.192 5 D C 1.473 177.832 176.300 0.100 0.000 1.001 5 D CA 1.714 55.778 54.000 0.107 0.000 0.844 5 D CB -0.501 40.355 40.800 0.093 0.000 0.944 5 D HN 0.676 nan 8.370 nan 0.000 0.447 6 K N 0.098 120.544 120.400 0.076 0.000 2.057 6 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 6 K C 1.735 178.382 176.600 0.078 0.000 1.049 6 K CA 1.449 57.780 56.287 0.073 0.000 0.931 6 K CB -0.108 32.427 32.500 0.059 0.000 0.714 6 K HN 0.239 nan 8.250 nan 0.000 0.440 7 D N 1.040 121.477 120.400 0.062 0.000 2.117 7 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 7 D C 2.028 178.341 176.300 0.021 0.000 0.982 7 D CA 0.991 55.026 54.000 0.059 0.000 0.828 7 D CB -0.168 40.608 40.800 -0.039 0.000 0.967 7 D HN 0.167 nan 8.370 nan 0.000 0.464 8 I N 1.307 121.862 120.570 -0.025 0.000 2.127 8 I HA -0.255 3.914 4.170 -0.000 0.000 0.241 8 I C 2.417 178.538 176.117 0.006 0.000 1.075 8 I CA 0.661 61.920 61.300 -0.069 0.000 1.334 8 I CB -0.157 37.893 38.000 0.083 0.000 1.040 8 I HN -0.021 nan 8.210 nan 0.000 0.405 9 I N 0.709 121.331 120.570 0.087 0.000 2.151 9 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 9 I C 2.239 178.364 176.117 0.013 0.000 1.080 9 I CA 1.843 63.190 61.300 0.077 0.000 1.339 9 I CB -1.335 36.733 38.000 0.114 0.000 1.039 9 I HN 0.296 nan 8.210 nan 0.000 0.409 10 D N 0.103 120.542 120.400 0.066 0.000 2.092 10 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 10 D C 2.219 178.533 176.300 0.023 0.000 0.994 10 D CA 1.468 55.499 54.000 0.053 0.000 0.828 10 D CB -0.427 40.440 40.800 0.111 0.000 0.963 10 D HN 0.304 nan 8.370 nan 0.000 0.450 11 Y N 0.626 120.840 120.300 -0.144 0.000 2.274 11 Y HA -0.116 4.434 4.550 -0.000 0.000 0.290 11 Y C 2.475 178.234 175.900 -0.234 0.000 1.145 11 Y CA 0.315 58.306 58.100 -0.182 0.000 1.203 11 Y CB -0.567 37.758 38.460 -0.225 0.000 0.984 11 Y HN -0.140 nan 8.280 nan 0.000 0.533 12 V N -1.288 118.534 119.914 -0.153 0.000 2.407 12 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 12 V C 2.148 178.066 176.094 -0.294 0.000 1.041 12 V CA 2.177 64.274 62.300 -0.339 0.000 1.040 12 V CB -0.943 30.461 31.823 -0.699 0.000 0.671 12 V HN 0.368 nan 8.190 nan 0.000 0.455 13 T N 0.770 115.189 114.554 -0.224 0.000 2.720 13 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 13 T C 1.836 176.455 174.700 -0.133 0.000 1.037 13 T CA 1.967 63.969 62.100 -0.162 0.000 1.144 13 T CB -0.297 68.510 68.868 -0.101 0.000 0.864 13 T HN 0.685 nan 8.240 nan 0.000 0.444 14 S N 0.438 116.056 115.700 -0.138 0.000 2.593 14 S HA 0.190 4.660 4.470 -0.000 0.000 0.217 14 S C 0.651 175.173 174.600 -0.129 0.000 0.966 14 S CA -0.148 57.972 58.200 -0.133 0.000 0.914 14 S CB -0.380 62.721 63.200 -0.165 0.000 0.776 14 S HN 0.543 nan 8.310 nan 0.000 0.523 15 K N 0.175 120.496 120.400 -0.132 0.000 3.281 15 K HA -0.218 4.102 4.320 -0.000 0.000 0.295 15 K C 0.934 177.478 176.600 -0.093 0.000 1.233 15 K CA 0.886 57.108 56.287 -0.108 0.000 0.866 15 K CB -1.458 30.994 32.500 -0.081 0.000 1.265 15 K HN 0.471 nan 8.250 nan 0.000 0.482 16 R N 0.348 120.779 120.500 -0.115 0.000 2.090 16 R HA 0.117 4.457 4.340 -0.000 0.000 0.228 16 R C 0.976 177.269 176.300 -0.013 0.000 1.110 16 R CA 0.908 56.954 56.100 -0.090 0.000 0.973 16 R CB 0.128 30.293 30.300 -0.224 0.000 0.869 16 R HN 0.218 nan 8.270 nan 0.000 0.440 17 I N 1.805 122.356 120.570 -0.032 0.000 2.418 17 I HA 0.235 4.405 4.170 -0.000 0.000 0.287 17 I C -0.571 175.482 176.117 -0.107 0.000 1.008 17 I CA -0.786 60.473 61.300 -0.068 0.000 1.104 17 I CB 2.083 39.961 38.000 -0.204 0.000 1.264 17 I HN -0.084 nan 8.210 nan 0.000 0.438 18 I N 7.373 127.909 120.570 -0.056 0.000 2.365 18 I HA 0.431 4.600 4.170 -0.000 0.000 0.291 18 I C -0.026 176.081 176.117 -0.016 0.000 1.004 18 I CA -0.352 60.928 61.300 -0.033 0.000 1.311 18 I CB 1.236 39.259 38.000 0.038 0.000 1.401 18 I HN 0.423 nan 8.210 nan 0.000 0.491 19 I N 6.559 127.125 120.570 -0.007 0.000 2.529 19 I HA 0.294 4.464 4.170 -0.000 0.000 0.284 19 I C -0.575 175.636 176.117 0.157 0.000 1.088 19 I CA -0.599 60.738 61.300 0.061 0.000 1.062 19 I CB 1.571 39.553 38.000 -0.030 0.000 1.218 19 I HN 0.421 nan 8.210 nan 0.000 0.442 20 K N 7.535 128.068 120.400 0.222 0.000 2.545 20 K HA 0.490 4.810 4.320 -0.000 0.000 0.252 20 K C -2.727 174.003 176.600 0.218 0.000 0.948 20 K CA -1.527 54.888 56.287 0.213 0.000 0.827 20 K CB 2.773 35.385 32.500 0.186 0.000 1.128 20 K HN 0.222 nan 8.250 nan 0.000 0.429 21 P HA 0.214 nan 4.420 nan 0.000 0.278 21 P C -1.129 176.336 177.300 0.275 0.000 1.258 21 P CA -0.494 62.720 63.100 0.189 0.000 0.811 21 P CB 0.736 32.514 31.700 0.131 0.000 1.063 22 F N 1.493 121.491 119.950 0.079 0.000 2.495 22 F HA 0.504 5.031 4.527 -0.000 0.000 0.327 22 F C -0.645 175.186 175.800 0.052 0.000 1.103 22 F CA -0.696 57.362 58.000 0.096 0.000 0.949 22 F CB 1.515 40.520 39.000 0.009 0.000 1.142 22 F HN 0.151 nan 8.300 nan 0.000 0.457 23 N N 5.504 123.731 118.700 -0.787 0.000 2.461 23 N HA 0.162 4.902 4.740 -0.000 0.000 0.284 23 N C 0.294 175.220 175.510 -0.974 0.000 1.049 23 N CA -0.342 52.205 53.050 -0.839 0.000 0.889 23 N CB 1.886 39.660 38.487 -1.188 0.000 1.365 23 N HN 0.896 nan 8.380 nan 0.000 0.499 24 K N 2.033 122.035 120.400 -0.662 0.000 2.211 24 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 24 K C 0.139 176.641 176.600 -0.163 0.000 1.047 24 K CA 1.310 57.422 56.287 -0.293 0.000 0.935 24 K CB 0.316 32.823 32.500 0.011 0.000 0.728 24 K HN 0.487 nan 8.250 nan 0.000 0.452 25 D N -0.138 120.123 120.400 -0.233 0.000 2.312 25 D HA -0.121 4.519 4.640 -0.000 0.000 0.211 25 D C 1.032 177.365 176.300 0.055 0.000 0.964 25 D CA 0.686 54.629 54.000 -0.095 0.000 0.877 25 D CB 0.037 40.772 40.800 -0.108 0.000 0.924 25 D HN 0.204 nan 8.370 nan 0.000 0.515 26 F N 0.642 120.424 119.950 -0.281 0.000 2.797 26 F HA 0.070 4.597 4.527 -0.000 0.000 0.302 26 F C 0.910 176.470 175.800 -0.400 0.000 1.130 26 F CA -0.529 57.195 58.000 -0.460 0.000 1.387 26 F CB -0.549 37.921 39.000 -0.883 0.000 1.107 26 F HN -0.305 nan 8.300 nan 0.000 0.577 27 V N 0.705 120.655 119.914 0.059 0.000 2.455 27 V HA 0.487 4.607 4.120 -0.000 0.000 0.273 27 V C 0.852 177.005 176.094 0.097 0.000 1.045 27 V CA -0.367 62.046 62.300 0.187 0.000 0.976 27 V CB 0.391 32.383 31.823 0.281 0.000 0.993 27 V HN 0.228 nan 8.190 nan 0.000 0.475 28 G N 5.106 113.955 108.800 0.081 0.000 2.613 28 G HA2 0.506 4.466 3.960 -0.000 0.000 0.303 28 G HA3 0.506 4.466 3.960 -0.000 0.000 0.303 28 G C -1.863 173.072 174.900 0.058 0.000 1.312 28 G CA -1.228 43.895 45.100 0.039 0.000 1.036 28 G HN 0.531 nan 8.290 nan 0.000 0.513 29 P HA -0.085 nan 4.420 nan 0.000 0.216 29 P C 1.027 178.355 177.300 0.047 0.000 1.154 29 P CA 1.943 65.064 63.100 0.034 0.000 0.865 29 P CB 0.059 31.767 31.700 0.013 0.000 0.789 30 C N -4.276 115.050 119.300 0.044 0.000 3.327 30 C HA 0.721 5.181 4.460 -0.000 0.000 0.281 30 C C 0.007 175.036 174.990 0.065 0.000 2.479 30 C CA -0.509 58.545 59.018 0.059 0.000 1.427 30 C CB -0.924 26.836 27.740 0.033 0.000 2.734 30 C HN 0.228 nan 8.230 nan 0.000 0.491 31 S N -0.720 115.041 115.700 0.101 0.000 2.636 31 S HA 0.733 5.203 4.470 -0.000 0.000 0.266 31 S C -1.697 173.036 174.600 0.221 0.000 1.147 31 S CA -0.544 57.713 58.200 0.096 0.000 0.815 31 S CB 1.552 64.724 63.200 -0.047 0.000 1.119 31 S HN 1.020 nan 8.310 nan 0.000 0.470 32 Y N 1.162 121.522 120.300 0.100 0.000 2.354 32 Y HA 0.488 5.038 4.550 -0.000 0.000 0.330 32 Y C -1.408 174.527 175.900 0.058 0.000 1.011 32 Y CA -0.561 57.647 58.100 0.180 0.000 1.099 32 Y CB 1.350 40.047 38.460 0.396 0.000 1.179 32 Y HN 0.759 nan 8.280 nan 0.000 0.442 33 D N 5.334 125.388 120.400 -0.577 0.000 2.389 33 D HA 0.321 4.961 4.640 -0.000 0.000 0.247 33 D C -0.152 175.853 176.300 -0.492 0.000 1.128 33 D CA 0.317 53.993 54.000 -0.539 0.000 0.884 33 D CB 1.695 42.054 40.800 -0.736 0.000 1.194 33 D HN 0.415 nan 8.370 nan 0.000 0.441 34 V N -0.818 118.985 119.914 -0.185 0.000 2.994 34 V HA 0.841 4.961 4.120 -0.000 0.000 0.318 34 V C 0.220 176.268 176.094 -0.078 0.000 1.085 34 V CA -0.864 61.453 62.300 0.028 0.000 0.998 34 V CB 1.710 33.657 31.823 0.206 0.000 1.063 34 V HN 0.655 nan 8.190 nan 0.000 0.447 35 T N 0.120 114.686 114.554 0.020 0.000 2.924 35 T HA 0.706 5.056 4.350 -0.000 0.000 0.291 35 T C -0.682 174.035 174.700 0.029 0.000 1.045 35 T CA -0.670 61.431 62.100 0.002 0.000 1.015 35 T CB 1.682 70.582 68.868 0.053 0.000 1.103 35 T HN 0.947 nan 8.240 nan 0.000 0.496 36 L N 2.493 123.730 121.223 0.023 0.000 2.313 36 L HA 0.605 4.945 4.340 -0.000 0.000 0.282 36 L C 0.799 177.657 176.870 -0.020 0.000 1.092 36 L CA 0.346 55.187 54.840 0.003 0.000 0.831 36 L CB 0.001 42.093 42.059 0.055 0.000 1.159 36 L HN 1.023 nan 8.230 nan 0.000 0.442 37 G N 2.698 111.430 108.800 -0.113 0.000 2.599 37 G HA2 0.219 4.179 3.960 -0.000 0.000 0.264 37 G HA3 0.219 4.179 3.960 -0.000 0.000 0.264 37 G C 0.201 174.989 174.900 -0.186 0.000 1.200 37 G CA 0.190 45.212 45.100 -0.130 0.000 0.896 37 G HN 0.837 nan 8.290 nan 0.000 0.536 38 D N -1.350 118.994 120.400 -0.094 0.000 2.339 38 D HA 0.012 4.652 4.640 -0.000 0.000 0.217 38 D C 0.336 176.623 176.300 -0.021 0.000 1.050 38 D CA 0.215 54.228 54.000 0.022 0.000 0.856 38 D CB 0.225 41.066 40.800 0.069 0.000 0.922 38 D HN 0.409 nan 8.370 nan 0.000 0.518 39 E N 0.016 120.054 120.200 -0.270 0.000 2.166 39 E HA 0.434 4.784 4.350 -0.000 0.000 0.275 39 E C -0.822 175.473 176.600 -0.510 0.000 0.941 39 E CA -0.573 55.698 56.400 -0.214 0.000 0.784 39 E CB 1.379 30.993 29.700 -0.143 0.000 1.115 39 E HN 0.048 nan 8.360 nan 0.000 0.399 40 F N 1.305 121.188 119.950 -0.112 0.000 2.620 40 F HA 0.556 5.083 4.527 -0.000 0.000 0.320 40 F C 0.065 175.779 175.800 -0.144 0.000 1.069 40 F CA -0.877 57.045 58.000 -0.131 0.000 0.953 40 F CB 1.412 40.325 39.000 -0.145 0.000 1.322 40 F HN 0.232 nan 8.300 nan 0.000 0.479 41 I N 3.359 123.939 120.570 0.016 0.000 2.498 41 I HA 0.417 4.586 4.170 -0.000 0.000 0.290 41 I C -1.299 174.736 176.117 -0.136 0.000 1.032 41 I CA -0.645 60.584 61.300 -0.118 0.000 1.073 41 I CB 1.954 39.740 38.000 -0.357 0.000 1.251 41 I HN 0.262 nan 8.210 nan 0.000 0.426 42 I N 6.304 126.829 120.570 -0.075 0.000 2.447 42 I HA 0.290 4.460 4.170 -0.000 0.000 0.287 42 I C -0.546 175.592 176.117 0.035 0.000 1.023 42 I CA -0.700 60.598 61.300 -0.004 0.000 1.083 42 I CB 1.429 39.484 38.000 0.091 0.000 1.245 42 I HN 0.372 nan 8.210 nan 0.000 0.434 43 Y N 4.846 125.262 120.300 0.194 0.000 2.411 43 Y HA 0.095 4.645 4.550 -0.000 0.000 0.333 43 Y C 1.440 177.396 175.900 0.092 0.000 1.186 43 Y CA 0.015 58.229 58.100 0.191 0.000 1.381 43 Y CB 0.592 39.192 38.460 0.234 0.000 1.273 43 Y HN 0.555 nan 8.280 nan 0.000 0.546 44 D N -0.828 119.709 120.400 0.228 0.000 2.535 44 D HA 0.070 4.710 4.640 -0.000 0.000 0.229 44 D C -0.728 175.597 176.300 0.042 0.000 1.238 44 D CA -0.072 53.992 54.000 0.106 0.000 0.824 44 D CB 0.031 40.881 40.800 0.084 0.000 1.045 44 D HN 0.359 nan 8.370 nan 0.000 0.500 45 D N 1.026 121.427 120.400 0.002 0.000 2.332 45 D HA 0.058 4.698 4.640 -0.000 0.000 0.252 45 D C 1.111 177.330 176.300 -0.135 0.000 1.050 45 D CA -0.451 53.511 54.000 -0.064 0.000 0.970 45 D CB 2.302 43.055 40.800 -0.078 0.000 1.141 45 D HN 0.058 nan 8.370 nan 0.000 0.485 46 E N -0.019 120.119 120.200 -0.103 0.000 2.072 46 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 46 E C 0.458 176.966 176.600 -0.152 0.000 0.985 46 E CA 0.764 57.105 56.400 -0.099 0.000 0.801 46 E CB 0.414 30.081 29.700 -0.054 0.000 0.750 46 E HN 0.314 nan 8.360 nan 0.000 0.452 47 V N -2.525 117.279 119.914 -0.183 0.000 3.159 47 V HA 0.403 4.523 4.120 -0.000 0.000 0.308 47 V C -1.360 174.582 176.094 -0.253 0.000 1.190 47 V CA -1.115 61.071 62.300 -0.190 0.000 1.037 47 V CB 1.127 32.914 31.823 -0.059 0.000 1.060 47 V HN 0.021 nan 8.190 nan 0.000 0.437 48 Y N 1.469 121.729 120.300 -0.067 0.000 2.425 48 Y HA 0.607 5.157 4.550 -0.000 0.000 0.347 48 Y C 0.057 175.915 175.900 -0.070 0.000 0.976 48 Y CA 0.032 58.065 58.100 -0.111 0.000 1.190 48 Y CB 1.116 39.479 38.460 -0.161 0.000 1.136 48 Y HN 0.784 nan 8.280 nan 0.000 0.517 49 D N 4.547 125.000 120.400 0.089 0.000 2.454 49 D HA 0.198 4.838 4.640 -0.000 0.000 0.247 49 D C 0.342 176.673 176.300 0.052 0.000 1.129 49 D CA -0.232 53.800 54.000 0.054 0.000 0.877 49 D CB 1.007 41.826 40.800 0.032 0.000 1.082 49 D HN 0.596 nan 8.370 nan 0.000 0.537 50 L N 2.176 123.424 121.223 0.041 0.000 2.549 50 L HA -0.106 4.234 4.340 -0.000 0.000 0.230 50 L C 2.044 178.935 176.870 0.035 0.000 1.162 50 L CA 0.788 55.647 54.840 0.032 0.000 0.834 50 L CB -0.281 41.785 42.059 0.012 0.000 0.947 50 L HN 0.335 nan 8.230 nan 0.000 0.452 51 S N -1.672 114.047 115.700 0.033 0.000 2.562 51 S HA 0.062 4.532 4.470 -0.000 0.000 0.221 51 S C 0.687 175.308 174.600 0.036 0.000 0.975 51 S CA -0.086 58.133 58.200 0.031 0.000 0.918 51 S CB 0.094 63.308 63.200 0.024 0.000 0.772 51 S HN 0.325 nan 8.310 nan 0.000 0.531 52 K N 0.721 121.147 120.400 0.043 0.000 2.400 52 K HA 0.426 4.746 4.320 -0.000 0.000 0.246 52 K C -0.999 175.642 176.600 0.069 0.000 0.995 52 K CA -0.764 55.552 56.287 0.049 0.000 0.840 52 K CB 1.474 33.999 32.500 0.041 0.000 1.293 52 K HN 0.163 nan 8.250 nan 0.000 0.445 53 E N 1.723 121.967 120.200 0.075 0.000 2.290 53 E HA 0.106 4.456 4.350 -0.000 0.000 0.277 53 E C -0.621 176.058 176.600 0.132 0.000 1.035 53 E CA -0.164 56.299 56.400 0.105 0.000 0.873 53 E CB 0.548 30.303 29.700 0.092 0.000 1.029 53 E HN 0.187 nan 8.360 nan 0.000 0.419 54 L N 3.479 124.824 121.223 0.204 0.000 2.326 54 L HA 0.238 4.578 4.340 -0.000 0.000 0.278 54 L C 0.110 177.197 176.870 0.362 0.000 1.092 54 L CA -0.473 54.535 54.840 0.280 0.000 0.810 54 L CB 0.483 42.766 42.059 0.373 0.000 1.153 54 L HN 0.449 nan 8.230 nan 0.000 0.439 55 N N 1.918 120.779 118.700 0.268 0.000 2.509 55 N HA 0.577 5.317 4.740 -0.000 0.000 0.287 55 N C -1.174 174.517 175.510 0.301 0.000 1.121 55 N CA -0.205 52.936 53.050 0.152 0.000 0.977 55 N CB 1.062 39.583 38.487 0.057 0.000 1.167 55 N HN 0.450 nan 8.380 nan 0.000 0.476 56 Y N -2.147 118.210 120.300 0.096 0.000 2.713 56 Y HA 0.489 5.039 4.550 -0.000 0.000 0.335 56 Y C -1.632 174.269 175.900 0.001 0.000 1.222 56 Y CA -1.514 56.606 58.100 0.034 0.000 1.061 56 Y CB 0.988 39.395 38.460 -0.089 0.000 1.314 56 Y HN 0.374 nan 8.280 nan 0.000 0.453 57 K N 1.232 121.731 120.400 0.165 0.000 2.270 57 K HA 0.753 5.073 4.320 -0.000 0.000 0.255 57 K C -1.286 175.399 176.600 0.141 0.000 0.936 57 K CA -1.095 55.243 56.287 0.084 0.000 0.809 57 K CB 2.618 35.153 32.500 0.059 0.000 1.131 57 K HN 0.675 nan 8.250 nan 0.000 0.427 58 R N 2.774 123.338 120.500 0.107 0.000 2.265 58 R HA 0.321 4.661 4.340 -0.000 0.000 0.314 58 R C -0.701 175.603 176.300 0.006 0.000 1.053 58 R CA -0.322 55.829 56.100 0.085 0.000 0.931 58 R CB 0.491 30.843 30.300 0.086 0.000 1.024 58 R HN 0.642 nan 8.270 nan 0.000 0.457 59 I N 3.599 124.153 120.570 -0.027 0.000 2.465 59 I HA 0.373 4.542 4.170 -0.000 0.000 0.291 59 I C -0.379 175.725 176.117 -0.022 0.000 1.014 59 I CA -0.676 60.548 61.300 -0.127 0.000 1.093 59 I CB 1.743 39.503 38.000 -0.400 0.000 1.267 59 I HN 0.549 nan 8.210 nan 0.000 0.431 60 K N 7.262 127.644 120.400 -0.030 0.000 2.345 60 K HA 0.690 5.009 4.320 -0.000 0.000 0.255 60 K C -0.912 175.707 176.600 0.031 0.000 0.934 60 K CA -0.550 55.761 56.287 0.040 0.000 0.801 60 K CB 2.176 34.690 32.500 0.024 0.000 1.137 60 K HN 0.670 nan 8.250 nan 0.000 0.424 61 I N 0.501 121.130 120.570 0.098 0.000 2.707 61 I HA 0.386 4.556 4.170 -0.000 0.000 0.309 61 I C 0.684 176.851 176.117 0.084 0.000 1.001 61 I CA -0.830 60.514 61.300 0.072 0.000 1.129 61 I CB 2.042 40.084 38.000 0.069 0.000 1.308 61 I HN 0.685 nan 8.210 nan 0.000 0.466 62 K N 3.027 123.469 120.400 0.071 0.000 2.128 62 K HA 0.094 4.414 4.320 -0.000 0.000 0.202 62 K C 0.835 177.485 176.600 0.084 0.000 1.050 62 K CA 1.524 57.853 56.287 0.070 0.000 0.966 62 K CB 0.197 32.733 32.500 0.060 0.000 0.759 62 K HN 0.888 nan 8.250 nan 0.000 0.454 63 N N -1.362 117.394 118.700 0.093 0.000 2.631 63 N HA 0.005 4.745 4.740 -0.000 0.000 0.255 63 N C -0.790 174.803 175.510 0.138 0.000 1.037 63 N CA 0.087 53.211 53.050 0.123 0.000 0.919 63 N CB 1.303 39.867 38.487 0.127 0.000 1.708 63 N HN 0.091 nan 8.380 nan 0.000 0.530 64 S N -0.336 115.403 115.700 0.065 0.000 2.638 64 S HA 0.645 5.115 4.470 -0.000 0.000 0.274 64 S C -1.426 173.106 174.600 -0.113 0.000 1.157 64 S CA -0.858 57.306 58.200 -0.059 0.000 0.826 64 S CB 1.962 65.053 63.200 -0.181 0.000 1.139 64 S HN 0.140 nan 8.310 nan 0.000 0.474 65 I N 0.583 121.020 120.570 -0.223 0.000 2.802 65 I HA 0.647 4.817 4.170 -0.000 0.000 0.298 65 I C -2.145 173.804 176.117 -0.280 0.000 1.176 65 I CA -1.339 59.819 61.300 -0.237 0.000 1.025 65 I CB 1.963 39.713 38.000 -0.416 0.000 1.243 65 I HN 0.787 nan 8.210 nan 0.000 0.424 66 L N 7.984 129.057 121.223 -0.250 0.000 2.280 66 L HA 0.532 4.872 4.340 -0.000 0.000 0.287 66 L C -1.198 175.487 176.870 -0.309 0.000 1.023 66 L CA -0.323 54.320 54.840 -0.328 0.000 0.819 66 L CB 1.486 43.317 42.059 -0.379 0.000 1.212 66 L HN 0.358 nan 8.230 nan 0.000 0.420 67 V N 5.083 124.809 119.914 -0.313 0.000 2.348 67 V HA 0.335 4.454 4.120 -0.000 0.000 0.270 67 V C -0.033 175.870 176.094 -0.319 0.000 1.037 67 V CA -0.478 61.663 62.300 -0.265 0.000 0.872 67 V CB 0.759 32.453 31.823 -0.216 0.000 1.002 67 V HN 0.858 nan 8.190 nan 0.000 0.464 68 C N 6.907 126.017 119.300 -0.316 0.000 2.365 68 C HA 0.550 5.010 4.460 -0.000 0.000 0.349 68 C C -2.091 172.767 174.990 -0.221 0.000 1.191 68 C CA -1.357 57.418 59.018 -0.406 0.000 2.114 68 C CB 1.341 28.757 27.740 -0.540 0.000 2.367 68 C HN 0.589 nan 8.230 nan 0.000 0.530 69 P HA 0.144 nan 4.420 nan 0.000 0.270 69 P C -0.341 176.998 177.300 0.065 0.000 1.223 69 P CA -0.346 62.739 63.100 -0.024 0.000 0.785 69 P CB 0.346 32.088 31.700 0.070 0.000 0.923 70 L N 2.916 124.178 121.223 0.064 0.000 2.483 70 L HA 0.075 4.415 4.340 -0.000 0.000 0.276 70 L C 0.620 177.562 176.870 0.120 0.000 1.213 70 L CA 0.687 55.581 54.840 0.089 0.000 0.843 70 L CB -0.807 41.304 42.059 0.087 0.000 1.107 70 L HN 0.455 nan 8.230 nan 0.000 0.487 71 N N 2.646 121.412 118.700 0.110 0.000 2.754 71 N HA -0.326 4.414 4.740 -0.000 0.000 0.248 71 N C 0.251 175.827 175.510 0.109 0.000 1.093 71 N CA 1.278 54.381 53.050 0.090 0.000 0.699 71 N CB -1.738 36.786 38.487 0.062 0.000 1.016 71 N HN 0.796 nan 8.380 nan 0.000 0.552 72 Y N 1.026 121.346 120.300 0.032 0.000 2.511 72 Y HA 0.121 4.671 4.550 -0.000 0.000 0.279 72 Y C 0.366 176.294 175.900 0.047 0.000 1.157 72 Y CA 0.668 58.796 58.100 0.046 0.000 1.300 72 Y CB 0.104 38.601 38.460 0.062 0.000 1.052 72 Y HN 0.225 nan 8.280 nan 0.000 0.529 73 N N 1.142 119.893 118.700 0.084 0.000 2.608 73 N HA -0.226 4.514 4.740 -0.000 0.000 0.273 73 N C -1.253 174.300 175.510 0.071 0.000 1.133 73 N CA 0.171 53.239 53.050 0.029 0.000 0.726 73 N CB -1.192 37.264 38.487 -0.052 0.000 0.890 73 N HN 0.248 nan 8.380 nan 0.000 0.548 74 L N 2.052 123.359 121.223 0.139 0.000 2.395 74 L HA 0.113 4.453 4.340 -0.000 0.000 0.268 74 L C 1.476 178.383 176.870 0.062 0.000 1.223 74 L CA -0.300 54.633 54.840 0.155 0.000 1.093 74 L CB -0.369 41.791 42.059 0.168 0.000 1.349 74 L HN 0.330 nan 8.230 nan 0.000 0.427 75 T N -3.103 111.464 114.554 0.020 0.000 2.748 75 T HA -0.007 4.343 4.350 -0.000 0.000 0.304 75 T C 1.140 175.836 174.700 -0.006 0.000 1.041 75 T CA -0.597 61.498 62.100 -0.008 0.000 1.033 75 T CB 1.431 70.276 68.868 -0.037 0.000 0.995 75 T HN 0.457 nan 8.240 nan 0.000 0.536 76 E N 0.023 120.216 120.200 -0.011 0.000 2.118 76 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 76 E C 1.878 178.471 176.600 -0.011 0.000 0.992 76 E CA 1.199 57.594 56.400 -0.009 0.000 0.804 76 E CB -0.076 29.618 29.700 -0.009 0.000 0.741 76 E HN 0.825 nan 8.360 nan 0.000 0.458 77 E N 0.829 121.013 120.200 -0.027 0.000 2.107 77 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 77 E C 1.942 178.513 176.600 -0.048 0.000 0.982 77 E CA 0.921 57.300 56.400 -0.034 0.000 0.809 77 E CB 0.042 29.708 29.700 -0.058 0.000 0.756 77 E HN -0.032 nan 8.360 nan 0.000 0.459 78 K N 0.823 121.169 120.400 -0.090 0.000 2.057 78 K HA -0.028 4.291 4.320 -0.000 0.000 0.206 78 K C 2.186 178.733 176.600 -0.090 0.000 1.050 78 K CA 1.023 57.200 56.287 -0.183 0.000 0.935 78 K CB -0.328 32.080 32.500 -0.153 0.000 0.715 78 K HN 0.148 nan 8.250 nan 0.000 0.439 79 I N 0.901 121.494 120.570 0.039 0.000 2.179 79 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 79 I C 1.706 177.891 176.117 0.113 0.000 1.088 79 I CA 1.155 62.527 61.300 0.120 0.000 1.357 79 I CB -0.418 37.609 38.000 0.045 0.000 1.051 79 I HN 0.219 nan 8.210 nan 0.000 0.409 80 N N 0.321 119.059 118.700 0.063 0.000 2.166 80 N HA -0.231 4.508 4.740 -0.000 0.000 0.186 80 N C 1.799 177.356 175.510 0.078 0.000 1.019 80 N CA 1.292 54.377 53.050 0.058 0.000 0.856 80 N CB -0.494 38.014 38.487 0.035 0.000 0.993 80 N HN 0.449 nan 8.380 nan 0.000 0.426 81 Y N 0.629 120.885 120.300 -0.075 0.000 2.145 81 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 81 Y C 1.882 177.781 175.900 -0.001 0.000 1.145 81 Y CA 1.511 59.546 58.100 -0.109 0.000 1.148 81 Y CB -0.410 37.904 38.460 -0.244 0.000 0.981 81 Y HN -0.157 nan 8.280 nan 0.000 0.507 82 F N 0.922 120.956 119.950 0.141 0.000 2.146 82 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 82 F C 2.245 178.069 175.800 0.041 0.000 1.096 82 F CA 1.422 59.493 58.000 0.118 0.000 1.275 82 F CB -0.803 38.316 39.000 0.198 0.000 1.008 82 F HN 0.007 nan 8.300 nan 0.000 0.480 83 K N 0.138 120.662 120.400 0.206 0.000 2.026 83 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 83 K C 1.928 178.545 176.600 0.028 0.000 1.048 83 K CA 1.766 58.113 56.287 0.101 0.000 0.929 83 K CB -0.309 32.230 32.500 0.066 0.000 0.713 83 K HN 0.305 nan 8.250 nan 0.000 0.439 84 E N 0.558 120.741 120.200 -0.028 0.000 2.152 84 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 84 E C 1.958 178.454 176.600 -0.174 0.000 0.983 84 E CA 0.835 57.186 56.400 -0.082 0.000 0.818 84 E CB 0.153 29.804 29.700 -0.081 0.000 0.758 84 E HN 0.182 nan 8.360 nan 0.000 0.467 85 K N -0.147 120.062 120.400 -0.317 0.000 2.137 85 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 85 K C 0.791 177.012 176.600 -0.632 0.000 1.052 85 K CA 0.916 56.855 56.287 -0.580 0.000 0.961 85 K CB 0.243 32.158 32.500 -0.975 0.000 0.741 85 K HN 0.097 nan 8.250 nan 0.000 0.452 86 Y N 0.250 120.527 120.300 -0.039 0.000 2.481 86 Y HA 0.252 4.802 4.550 -0.000 0.000 0.247 86 Y C -0.395 175.502 175.900 -0.004 0.000 1.151 86 Y CA -0.501 57.587 58.100 -0.020 0.000 1.238 86 Y CB 0.102 38.534 38.460 -0.046 0.000 1.179 86 Y HN 0.113 nan 8.280 nan 0.000 0.524 87 N N -0.468 118.281 118.700 0.083 0.000 2.721 87 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 87 N C -0.654 174.903 175.510 0.078 0.000 1.072 87 N CA 0.819 53.911 53.050 0.070 0.000 0.710 87 N CB -1.528 37.002 38.487 0.072 0.000 0.993 87 N HN 0.185 nan 8.380 nan 0.000 0.547 88 V N -3.396 116.561 119.914 0.071 0.000 2.644 88 V HA 0.360 4.480 4.120 -0.000 0.000 0.295 88 V C 1.095 177.214 176.094 0.040 0.000 1.053 88 V CA -0.396 61.919 62.300 0.025 0.000 0.987 88 V CB 1.808 33.615 31.823 -0.027 0.000 1.006 88 V HN 0.010 nan 8.190 nan 0.000 0.472 89 D N 0.803 121.230 120.400 0.044 0.000 2.249 89 D HA 0.082 4.722 4.640 -0.000 0.000 0.205 89 D C -0.312 176.075 176.300 0.146 0.000 0.962 89 D CA 1.679 55.728 54.000 0.082 0.000 0.860 89 D CB 0.372 41.220 40.800 0.080 0.000 0.955 89 D HN 0.700 nan 8.370 nan 0.000 0.505 90 Y N -0.080 120.177 120.300 -0.071 0.000 2.513 90 Y HA 0.334 4.884 4.550 -0.000 0.000 0.340 90 Y C -1.453 174.382 175.900 -0.110 0.000 1.055 90 Y CA -0.878 57.171 58.100 -0.084 0.000 1.020 90 Y CB 1.817 40.199 38.460 -0.130 0.000 1.301 90 Y HN -0.412 nan 8.280 nan 0.000 0.453 91 V N 5.988 125.679 119.914 -0.371 0.000 2.531 91 V HA 0.713 4.833 4.120 -0.000 0.000 0.301 91 V C -1.082 174.846 176.094 -0.277 0.000 1.034 91 V CA -0.790 61.372 62.300 -0.230 0.000 0.865 91 V CB 1.437 33.205 31.823 -0.092 0.000 0.995 91 V HN 0.594 nan 8.190 nan 0.000 0.424 92 V N 4.954 124.784 119.914 -0.140 0.000 3.007 92 V HA 0.759 4.879 4.120 -0.000 0.000 0.311 92 V C -0.969 175.083 176.094 -0.069 0.000 1.120 92 V CA -0.392 61.871 62.300 -0.062 0.000 0.980 92 V CB 2.454 34.310 31.823 0.054 0.000 1.033 92 V HN 1.075 nan 8.190 nan 0.000 0.429 93 E N 3.871 124.062 120.200 -0.015 0.000 2.256 93 E HA 0.805 5.155 4.350 -0.000 0.000 0.267 93 E C 0.127 176.738 176.600 0.018 0.000 0.892 93 E CA -0.114 56.282 56.400 -0.006 0.000 0.775 93 E CB 2.083 31.821 29.700 0.063 0.000 1.207 93 E HN 1.620 nan 8.360 nan 0.000 0.420 94 G N 1.470 110.270 108.800 0.001 0.000 2.542 94 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.235 94 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.235 94 G C 0.191 175.093 174.900 0.004 0.000 1.286 94 G CA -0.505 44.608 45.100 0.022 0.000 0.904 94 G HN 1.016 nan 8.290 nan 0.000 0.577 95 G N -1.277 107.558 108.800 0.059 0.000 2.444 95 G HA2 0.671 4.631 3.960 -0.000 0.000 0.268 95 G HA3 0.671 4.631 3.960 -0.000 0.000 0.268 95 G C -0.490 174.463 174.900 0.089 0.000 1.203 95 G CA 0.670 45.806 45.100 0.061 0.000 0.835 95 G HN 1.835 nan 8.290 nan 0.000 0.543 96 V N 3.385 123.335 119.914 0.061 0.000 2.808 96 V HA 0.555 4.675 4.120 -0.000 0.000 0.308 96 V C -0.686 175.460 176.094 0.086 0.000 1.099 96 V CA -0.956 61.391 62.300 0.079 0.000 0.920 96 V CB 1.808 33.664 31.823 0.056 0.000 1.014 96 V HN 0.647 nan 8.190 nan 0.000 0.425 97 L N 6.409 127.661 121.223 0.049 0.000 2.292 97 L HA 0.813 5.153 4.340 -0.000 0.000 0.284 97 L C 0.825 177.696 176.870 0.001 0.000 1.065 97 L CA 0.252 55.083 54.840 -0.015 0.000 0.806 97 L CB 1.413 43.397 42.059 -0.126 0.000 1.175 97 L HN 0.833 nan 8.230 nan 0.000 0.431 98 G N 0.866 109.613 108.800 -0.089 0.000 3.211 98 G HA2 0.654 4.614 3.960 -0.000 0.000 0.262 98 G HA3 0.654 4.614 3.960 -0.000 0.000 0.262 98 G C -1.258 173.465 174.900 -0.295 0.000 1.352 98 G CA -0.297 44.603 45.100 -0.333 0.000 1.004 98 G HN 0.441 nan 8.290 nan 0.000 0.559 99 T N -1.226 113.124 114.554 -0.340 0.000 2.889 99 T HA 0.578 4.928 4.350 -0.000 0.000 0.315 99 T C 0.073 174.673 174.700 -0.166 0.000 1.291 99 T CA 0.106 62.078 62.100 -0.213 0.000 1.028 99 T CB 1.122 69.886 68.868 -0.174 0.000 1.235 99 T HN 1.047 nan 8.240 nan 0.000 0.491 100 T N 1.830 116.325 114.554 -0.098 0.000 2.828 100 T HA 0.323 4.673 4.350 -0.000 0.000 0.290 100 T C 1.208 175.916 174.700 0.013 0.000 1.019 100 T CA -0.313 61.770 62.100 -0.028 0.000 1.031 100 T CB 0.459 69.340 68.868 0.022 0.000 1.001 100 T HN 0.659 nan 8.240 nan 0.000 0.531 101 N N 0.146 118.880 118.700 0.056 0.000 2.250 101 N HA -0.005 4.735 4.740 -0.000 0.000 0.181 101 N C -0.135 175.455 175.510 0.133 0.000 1.017 101 N CA 0.475 53.573 53.050 0.079 0.000 0.866 101 N CB 0.023 38.572 38.487 0.103 0.000 0.985 101 N HN 0.647 nan 8.380 nan 0.000 0.429 102 E N 0.439 120.745 120.200 0.177 0.000 2.376 102 E HA 0.004 4.354 4.350 -0.000 0.000 0.266 102 E C -1.060 175.675 176.600 0.225 0.000 1.009 102 E CA 0.049 56.587 56.400 0.229 0.000 0.902 102 E CB 0.311 30.189 29.700 0.296 0.000 0.972 102 E HN 0.218 nan 8.360 nan 0.000 0.439 103 Y N 4.387 124.751 120.300 0.107 0.000 2.330 103 Y HA 0.499 5.048 4.550 -0.000 0.000 0.336 103 Y C -0.515 175.443 175.900 0.096 0.000 1.036 103 Y CA -0.993 57.156 58.100 0.080 0.000 1.125 103 Y CB 0.541 39.021 38.460 0.034 0.000 1.194 103 Y HN 0.528 nan 8.280 nan 0.000 0.469 104 I N 1.860 122.133 120.570 -0.496 0.000 3.002 104 I HA 0.703 4.873 4.170 -0.000 0.000 0.310 104 I C -1.566 174.250 176.117 -0.502 0.000 1.087 104 I CA -1.063 60.063 61.300 -0.289 0.000 1.017 104 I CB 2.739 40.772 38.000 0.055 0.000 1.226 104 I HN 0.609 nan 8.210 nan 0.000 0.443 105 E N 4.157 124.240 120.200 -0.194 0.000 2.263 105 E HA 0.542 4.892 4.350 -0.000 0.000 0.268 105 E C -1.581 175.029 176.600 0.018 0.000 0.884 105 E CA -0.656 55.665 56.400 -0.133 0.000 0.766 105 E CB 2.957 32.611 29.700 -0.076 0.000 1.196 105 E HN 0.505 nan 8.360 nan 0.000 0.416 106 L N 4.419 125.696 121.223 0.090 0.000 2.325 106 L HA 0.537 4.877 4.340 -0.000 0.000 0.278 106 L C -2.023 174.909 176.870 0.103 0.000 1.023 106 L CA -1.995 52.929 54.840 0.140 0.000 0.811 106 L CB 1.185 43.381 42.059 0.229 0.000 1.249 106 L HN 0.302 nan 8.230 nan 0.000 0.431 107 P HA 0.080 nan 4.420 nan 0.000 0.275 107 P C -0.391 176.962 177.300 0.088 0.000 1.266 107 P CA -0.414 62.733 63.100 0.078 0.000 0.793 107 P CB 0.533 32.282 31.700 0.082 0.000 1.074 108 N N -0.175 118.565 118.700 0.067 0.000 2.521 108 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 108 N C 0.393 175.944 175.510 0.069 0.000 1.146 108 N CA 0.645 53.734 53.050 0.065 0.000 0.893 108 N CB -0.859 37.656 38.487 0.047 0.000 0.975 108 N HN 0.355 nan 8.380 nan 0.000 0.451 109 D N -0.651 119.801 120.400 0.087 0.000 2.501 109 D HA 0.135 4.775 4.640 -0.000 0.000 0.224 109 D C -0.253 176.117 176.300 0.117 0.000 1.202 109 D CA -0.304 53.751 54.000 0.092 0.000 0.829 109 D CB 0.288 41.145 40.800 0.094 0.000 1.023 109 D HN 0.080 nan 8.370 nan 0.000 0.499 110 I N 0.532 121.181 120.570 0.131 0.000 2.619 110 I HA 0.337 4.507 4.170 -0.000 0.000 0.292 110 I C -0.771 175.454 176.117 0.180 0.000 1.100 110 I CA -0.662 60.730 61.300 0.154 0.000 1.043 110 I CB 1.958 40.059 38.000 0.169 0.000 1.239 110 I HN -0.077 nan 8.210 nan 0.000 0.420 111 S N 3.945 119.770 115.700 0.209 0.000 2.536 111 S HA 0.937 5.407 4.470 -0.000 0.000 0.298 111 S C -0.808 174.013 174.600 0.369 0.000 1.083 111 S CA -0.315 58.037 58.200 0.253 0.000 0.995 111 S CB 1.903 65.201 63.200 0.163 0.000 1.058 111 S HN 0.784 nan 8.310 nan 0.000 0.488 112 A N 2.690 125.687 122.820 0.296 0.000 2.413 112 A HA 0.779 5.099 4.320 -0.000 0.000 0.307 112 A C -0.938 176.552 177.584 -0.157 0.000 1.087 112 A CA -0.693 51.365 52.037 0.034 0.000 0.750 112 A CB 1.637 20.560 19.000 -0.128 0.000 1.296 112 A HN 0.785 nan 8.150 nan 0.000 0.423 113 Q N 0.545 119.996 119.800 -0.582 0.000 2.340 113 Q HA 0.514 4.854 4.340 -0.000 0.000 0.268 113 Q C -1.980 173.656 176.000 -0.607 0.000 1.031 113 Q CA -0.583 54.691 55.803 -0.882 0.000 0.804 113 Q CB 1.638 29.370 28.738 -1.676 0.000 1.286 113 Q HN 0.772 nan 8.270 nan 0.000 0.448 114 Y N 2.934 122.863 120.300 -0.620 0.000 2.308 114 Y HA 0.319 4.869 4.550 -0.000 0.000 0.329 114 Y C -0.950 174.652 175.900 -0.497 0.000 1.111 114 Y CA -0.159 57.634 58.100 -0.512 0.000 1.179 114 Y CB 1.292 39.453 38.460 -0.498 0.000 1.201 114 Y HN 0.658 nan 8.280 nan 0.000 0.483 115 Q N 4.720 123.796 119.800 -1.207 0.000 2.347 115 Q HA 0.567 4.907 4.340 -0.000 0.000 0.271 115 Q C -0.755 174.656 176.000 -0.982 0.000 1.064 115 Q CA -1.011 54.285 55.803 -0.845 0.000 0.800 115 Q CB 1.772 30.193 28.738 -0.528 0.000 1.304 115 Q HN 0.999 nan 8.270 nan 0.000 0.438 116 G N 2.616 111.113 108.800 -0.506 0.000 2.491 116 G HA2 0.125 4.085 3.960 -0.000 0.000 0.242 116 G HA3 0.125 4.085 3.960 -0.000 0.000 0.242 116 G C -0.507 174.251 174.900 -0.238 0.000 1.266 116 G CA -0.454 44.489 45.100 -0.262 0.000 0.844 116 G HN 0.759 nan 8.290 nan 0.000 0.571 117 R N 1.438 121.836 120.500 -0.170 0.000 2.585 117 R HA 0.033 4.373 4.340 -0.000 0.000 0.275 117 R C 1.554 177.777 176.300 -0.129 0.000 1.018 117 R CA 0.293 56.300 56.100 -0.154 0.000 1.072 117 R CB 0.259 30.489 30.300 -0.117 0.000 0.953 117 R HN 0.498 nan 8.270 nan 0.000 0.419 118 S N 1.751 117.371 115.700 -0.133 0.000 2.359 118 S HA -0.225 4.245 4.470 -0.000 0.000 0.224 118 S C 1.910 176.443 174.600 -0.111 0.000 1.035 118 S CA 1.873 60.002 58.200 -0.118 0.000 1.018 118 S CB -0.235 62.900 63.200 -0.110 0.000 0.876 118 S HN 0.876 nan 8.310 nan 0.000 0.448 119 S N 1.919 117.559 115.700 -0.100 0.000 2.400 119 S HA -0.040 4.430 4.470 -0.000 0.000 0.232 119 S C 1.784 176.327 174.600 -0.096 0.000 1.025 119 S CA 1.032 59.177 58.200 -0.091 0.000 0.993 119 S CB -0.683 62.474 63.200 -0.072 0.000 0.808 119 S HN 0.425 nan 8.310 nan 0.000 0.478 120 L N 1.208 122.379 121.223 -0.086 0.000 2.179 120 L HA 0.133 4.473 4.340 -0.000 0.000 0.208 120 L C 2.989 179.801 176.870 -0.098 0.000 1.096 120 L CA 0.882 55.676 54.840 -0.075 0.000 0.779 120 L CB -1.068 40.964 42.059 -0.046 0.000 0.922 120 L HN 0.515 nan 8.230 nan 0.000 0.443 121 G N -0.105 108.631 108.800 -0.108 0.000 2.422 121 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 121 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 121 G C 1.686 176.423 174.900 -0.272 0.000 1.146 121 G CA 0.280 45.305 45.100 -0.124 0.000 0.769 121 G HN 0.263 nan 8.290 nan 0.000 0.547 122 R N -0.055 120.280 120.500 -0.275 0.000 2.241 122 R HA -0.021 4.319 4.340 -0.000 0.000 0.224 122 R C 1.860 177.827 176.300 -0.555 0.000 1.101 122 R CA 1.172 57.039 56.100 -0.389 0.000 0.995 122 R CB -0.131 30.035 30.300 -0.224 0.000 0.870 122 R HN 0.495 nan 8.270 nan 0.000 0.463 123 V N -3.494 116.191 119.914 -0.382 0.000 3.121 123 V HA 0.218 4.338 4.120 -0.000 0.000 0.344 123 V C -0.222 175.840 176.094 -0.053 0.000 1.390 123 V CA -0.450 61.714 62.300 -0.226 0.000 1.177 123 V CB -0.883 30.897 31.823 -0.072 0.000 1.163 123 V HN 0.190 nan 8.190 nan 0.000 0.484 124 F N -0.996 118.980 119.950 0.044 0.000 3.093 124 F HA -0.159 4.368 4.527 -0.000 0.000 0.287 124 F C 0.271 176.127 175.800 0.092 0.000 0.882 124 F CA 0.579 58.647 58.000 0.114 0.000 1.063 124 F CB -1.257 37.827 39.000 0.141 0.000 1.097 124 F HN 0.365 nan 8.300 nan 0.000 0.604 125 L N 1.957 123.239 121.223 0.097 0.000 2.305 125 L HA 0.673 5.013 4.340 -0.000 0.000 0.284 125 L C 0.210 177.104 176.870 0.040 0.000 1.013 125 L CA 0.218 55.065 54.840 0.011 0.000 0.819 125 L CB 1.469 43.507 42.059 -0.036 0.000 1.227 125 L HN 0.249 nan 8.230 nan 0.000 0.417 126 T N 0.602 115.177 114.554 0.035 0.000 2.885 126 T HA 0.515 4.864 4.350 -0.000 0.000 0.285 126 T C 0.564 175.311 174.700 0.078 0.000 1.019 126 T CA -0.222 61.942 62.100 0.106 0.000 1.010 126 T CB 1.541 70.553 68.868 0.240 0.000 1.022 126 T HN 0.622 nan 8.240 nan 0.000 0.466 127 S N 0.042 115.833 115.700 0.152 0.000 2.730 127 S HA 0.269 4.739 4.470 -0.000 0.000 0.244 127 S C 0.022 174.766 174.600 0.241 0.000 1.022 127 S CA -0.548 57.754 58.200 0.169 0.000 1.014 127 S CB -0.399 62.934 63.200 0.221 0.000 0.963 127 S HN 0.920 nan 8.310 nan 0.000 0.540 128 H N 0.707 119.853 119.070 0.127 0.000 3.137 128 H HA 0.255 4.811 4.556 -0.000 0.000 0.336 128 H C -0.403 174.977 175.328 0.087 0.000 1.055 128 H CA -0.329 55.779 56.048 0.101 0.000 1.349 128 H CB 1.816 31.699 29.762 0.202 0.000 1.939 128 H HN 0.020 nan 8.280 nan 0.000 0.487 129 Q N 1.512 121.294 119.800 -0.029 0.000 2.250 129 Q HA 0.030 4.370 4.340 -0.000 0.000 0.200 129 Q C 1.157 177.214 176.000 0.096 0.000 0.941 129 Q CA 0.847 56.680 55.803 0.050 0.000 0.872 129 Q CB 0.238 28.970 28.738 -0.011 0.000 0.965 129 Q HN 0.719 nan 8.270 nan 0.000 0.480 130 T N -3.021 111.621 114.554 0.147 0.000 2.884 130 T HA 0.593 4.943 4.350 -0.000 0.000 0.277 130 T C 1.317 176.153 174.700 0.226 0.000 0.976 130 T CA -0.068 62.140 62.100 0.181 0.000 0.956 130 T CB 1.260 70.224 68.868 0.161 0.000 1.113 130 T HN 0.038 nan 8.240 nan 0.000 0.554 131 A N -0.070 122.824 122.820 0.122 0.000 1.986 131 A HA 0.309 4.629 4.320 -0.000 0.000 0.220 131 A C 2.083 179.569 177.584 -0.163 0.000 1.171 131 A CA 1.805 53.851 52.037 0.016 0.000 0.640 131 A CB -1.662 17.403 19.000 0.108 0.000 0.811 131 A HN 2.315 nan 8.150 nan 0.000 0.451 132 G N -3.960 104.780 108.800 -0.101 0.000 2.159 132 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.227 132 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.227 132 G C -0.096 174.604 174.900 -0.333 0.000 0.986 132 G CA -0.079 44.779 45.100 -0.403 0.000 0.651 132 G HN 0.449 nan 8.290 nan 0.000 0.523 133 W N 0.192 121.433 121.300 -0.098 0.000 2.210 133 W HA 0.592 5.252 4.660 0.000 0.000 0.330 133 W C 0.910 177.358 176.519 -0.119 0.000 1.334 133 W CA -0.274 57.012 57.345 -0.098 0.000 1.227 133 W CB 0.427 29.852 29.460 -0.057 0.000 1.178 133 W HN 0.089 nan 8.180 nan 0.000 0.560 134 I N 4.131 124.787 120.570 0.143 0.000 2.406 134 I HA 0.108 4.278 4.170 -0.000 0.000 0.290 134 I C -0.261 175.899 176.117 0.072 0.000 0.999 134 I CA -1.154 60.113 61.300 -0.056 0.000 1.124 134 I CB 1.067 38.903 38.000 -0.273 0.000 1.289 134 I HN 0.206 nan 8.210 nan 0.000 0.441 135 D N 4.773 125.211 120.400 0.063 0.000 2.449 135 D HA 0.163 4.803 4.640 -0.000 0.000 0.236 135 D C 0.345 176.745 176.300 0.168 0.000 1.149 135 D CA 0.202 54.274 54.000 0.120 0.000 0.878 135 D CB 0.901 41.781 40.800 0.132 0.000 1.198 135 D HN 0.602 nan 8.370 nan 0.000 0.446 136 A N 0.946 123.848 122.820 0.137 0.000 2.498 136 A HA 0.474 4.794 4.320 -0.000 0.000 0.239 136 A C 1.494 179.167 177.584 0.150 0.000 1.068 136 A CA 0.489 52.611 52.037 0.142 0.000 0.766 136 A CB 0.019 19.080 19.000 0.101 0.000 1.003 136 A HN 0.879 nan 8.150 nan 0.000 0.497 137 G N 0.497 109.385 108.800 0.146 0.000 2.217 137 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.246 137 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.246 137 G C 0.225 175.200 174.900 0.124 0.000 0.990 137 G CA 0.307 45.475 45.100 0.114 0.000 0.627 137 G HN 1.576 nan 8.290 nan 0.000 0.522 138 F N 2.219 122.189 119.950 0.033 0.000 2.595 138 F HA 0.532 5.059 4.527 -0.000 0.000 0.359 138 F C 0.567 176.344 175.800 -0.040 0.000 1.147 138 F CA 0.409 58.415 58.000 0.010 0.000 1.341 138 F CB 0.533 39.546 39.000 0.022 0.000 1.104 138 F HN 0.095 nan 8.300 nan 0.000 0.603 139 K N 4.103 123.820 120.400 -1.140 0.000 2.513 139 K HA 0.686 5.006 4.320 -0.000 0.000 0.251 139 K C -0.516 175.296 176.600 -1.314 0.000 0.939 139 K CA -0.630 55.088 56.287 -0.948 0.000 0.793 139 K CB 1.836 34.108 32.500 -0.379 0.000 1.241 139 K HN 1.027 nan 8.250 nan 0.000 0.431 140 G N 1.893 110.000 108.800 -1.154 0.000 2.369 140 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.307 140 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.307 140 G C -1.583 173.223 174.900 -0.156 0.000 1.327 140 G CA -1.059 43.742 45.100 -0.499 0.000 0.963 140 G HN 0.357 nan 8.290 nan 0.000 0.590 141 K N -0.603 119.882 120.400 0.140 0.000 2.090 141 K HA 0.589 4.908 4.320 -0.000 0.000 0.250 141 K C 0.061 176.771 176.600 0.183 0.000 1.004 141 K CA -0.733 55.650 56.287 0.159 0.000 0.919 141 K CB 0.939 33.519 32.500 0.133 0.000 1.045 141 K HN 0.278 nan 8.250 nan 0.000 0.471 142 I N 2.038 122.653 120.570 0.076 0.000 2.342 142 I HA 0.087 4.257 4.170 -0.000 0.000 0.291 142 I C 0.314 176.368 176.117 -0.106 0.000 1.010 142 I CA -0.181 61.098 61.300 -0.036 0.000 1.308 142 I CB 0.907 38.806 38.000 -0.168 0.000 1.400 142 I HN 0.514 nan 8.210 nan 0.000 0.488 143 T N 7.703 122.203 114.554 -0.089 0.000 2.832 143 T HA 0.464 4.813 4.350 -0.000 0.000 0.296 143 T C 0.318 174.908 174.700 -0.183 0.000 0.968 143 T CA -0.303 61.725 62.100 -0.120 0.000 1.107 143 T CB 0.487 69.305 68.868 -0.084 0.000 0.916 143 T HN 0.253 nan 8.240 nan 0.000 0.517 144 L N 3.547 124.656 121.223 -0.190 0.000 2.295 144 L HA 0.466 4.806 4.340 -0.000 0.000 0.285 144 L C 0.334 177.128 176.870 -0.126 0.000 1.035 144 L CA -0.725 54.009 54.840 -0.178 0.000 0.806 144 L CB 1.250 43.218 42.059 -0.152 0.000 1.214 144 L HN 0.588 nan 8.230 nan 0.000 0.426 145 E N 4.093 124.210 120.200 -0.139 0.000 2.070 145 E HA 0.403 4.753 4.350 -0.000 0.000 0.261 145 E C -0.834 175.746 176.600 -0.033 0.000 0.926 145 E CA -0.047 56.292 56.400 -0.102 0.000 0.760 145 E CB 0.983 30.576 29.700 -0.179 0.000 1.133 145 E HN 0.396 nan 8.360 nan 0.000 0.420 146 I N 3.100 123.665 120.570 -0.009 0.000 2.342 146 I HA 0.345 4.514 4.170 -0.000 0.000 0.291 146 I C -0.485 175.582 176.117 -0.083 0.000 1.010 146 I CA -0.807 60.483 61.300 -0.017 0.000 1.308 146 I CB 0.920 38.938 38.000 0.030 0.000 1.400 146 I HN 0.133 nan 8.210 nan 0.000 0.488 147 V N 4.973 124.777 119.914 -0.183 0.000 2.851 147 V HA 0.642 4.762 4.120 -0.000 0.000 0.307 147 V C -0.283 175.454 176.094 -0.594 0.000 1.129 147 V CA -0.693 61.378 62.300 -0.383 0.000 0.932 147 V CB 1.918 33.448 31.823 -0.488 0.000 1.024 147 V HN 0.815 nan 8.190 nan 0.000 0.426 148 A N 2.752 125.254 122.820 -0.530 0.000 2.317 148 A HA 0.881 5.201 4.320 -0.000 0.000 0.327 148 A C -0.506 176.800 177.584 -0.464 0.000 1.178 148 A CA -0.204 51.592 52.037 -0.401 0.000 0.817 148 A CB 0.583 19.446 19.000 -0.228 0.000 1.189 148 A HN 0.727 nan 8.150 nan 0.000 0.489 149 F N 0.389 120.378 119.950 0.065 0.000 2.682 149 F HA 0.188 4.715 4.527 -0.000 0.000 0.308 149 F C 1.228 176.996 175.800 -0.053 0.000 1.093 149 F CA 0.296 58.311 58.000 0.025 0.000 1.244 149 F CB 0.535 39.562 39.000 0.045 0.000 1.052 149 F HN 0.678 nan 8.300 nan 0.000 0.573 150 D N -0.641 119.821 120.400 0.104 0.000 3.195 150 D HA 0.220 4.860 4.640 -0.000 0.000 0.245 150 D C 0.209 176.533 176.300 0.040 0.000 1.462 150 D CA 0.757 54.747 54.000 -0.017 0.000 1.259 150 D CB 0.740 41.468 40.800 -0.121 0.000 1.199 150 D HN -0.096 nan 8.370 nan 0.000 0.345 151 K N -0.411 120.014 120.400 0.042 0.000 2.466 151 K HA 0.535 4.855 4.320 -0.000 0.000 0.260 151 K C -2.725 173.790 176.600 -0.141 0.000 1.011 151 K CA -2.024 54.263 56.287 -0.000 0.000 0.871 151 K CB 2.106 34.625 32.500 0.032 0.000 1.404 151 K HN -0.112 nan 8.250 nan 0.000 0.450 152 P HA 0.014 nan 4.420 nan 0.000 0.266 152 P C -1.171 175.909 177.300 -0.367 0.000 1.195 152 P CA -0.172 62.643 63.100 -0.474 0.000 0.768 152 P CB 0.491 31.724 31.700 -0.778 0.000 0.838 153 V N 4.576 124.286 119.914 -0.340 0.000 2.588 153 V HA 0.356 4.476 4.120 -0.000 0.000 0.304 153 V C 0.225 176.126 176.094 -0.322 0.000 1.042 153 V CA -0.617 61.518 62.300 -0.275 0.000 0.877 153 V CB 1.823 33.539 31.823 -0.179 0.000 0.996 153 V HN 0.377 nan 8.190 nan 0.000 0.425 154 I N 5.363 125.729 120.570 -0.341 0.000 2.371 154 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 154 I C -0.451 175.383 176.117 -0.472 0.000 1.028 154 I CA -0.080 60.956 61.300 -0.440 0.000 1.345 154 I CB 0.861 38.566 38.000 -0.491 0.000 1.407 154 I HN 0.332 nan 8.210 nan 0.000 0.501 155 L N 6.823 127.767 121.223 -0.465 0.000 2.346 155 L HA 0.484 4.824 4.340 -0.000 0.000 0.274 155 L C -1.144 175.484 176.870 -0.403 0.000 1.007 155 L CA -0.821 53.833 54.840 -0.309 0.000 0.818 155 L CB 1.599 43.592 42.059 -0.111 0.000 1.284 155 L HN 0.404 nan 8.230 nan 0.000 0.424 156 Y N 1.388 121.702 120.300 0.022 0.000 2.377 156 Y HA 0.298 4.848 4.550 -0.000 0.000 0.339 156 Y C 0.320 176.259 175.900 0.065 0.000 1.011 156 Y CA -0.769 57.352 58.100 0.036 0.000 1.093 156 Y CB 1.497 39.968 38.460 0.018 0.000 1.201 156 Y HN 0.423 nan 8.280 nan 0.000 0.455 157 K N 2.302 122.839 120.400 0.227 0.000 2.485 157 K HA -0.084 4.236 4.320 -0.000 0.000 0.277 157 K C 0.171 176.856 176.600 0.142 0.000 0.990 157 K CA 0.913 57.303 56.287 0.172 0.000 0.994 157 K CB -0.091 32.496 32.500 0.147 0.000 0.906 157 K HN 0.997 nan 8.250 nan 0.000 0.488 158 N N 0.553 119.316 118.700 0.106 0.000 2.900 158 N HA -0.303 4.437 4.740 -0.000 0.000 0.240 158 N C -0.706 174.852 175.510 0.079 0.000 0.953 158 N CA 1.157 54.261 53.050 0.092 0.000 0.950 158 N CB -0.820 37.722 38.487 0.091 0.000 1.102 158 N HN 0.818 nan 8.380 nan 0.000 0.593 159 Q N 1.232 121.085 119.800 0.087 0.000 2.417 159 Q HA 0.274 4.614 4.340 -0.000 0.000 0.241 159 Q C -0.361 175.624 176.000 -0.024 0.000 1.008 159 Q CA -0.430 55.402 55.803 0.049 0.000 0.901 159 Q CB 0.737 29.543 28.738 0.114 0.000 1.259 159 Q HN 0.141 nan 8.270 nan 0.000 0.489 160 R N 1.211 121.644 120.500 -0.113 0.000 2.489 160 R HA 0.092 4.432 4.340 -0.000 0.000 0.287 160 R C 0.170 176.407 176.300 -0.105 0.000 1.053 160 R CA 0.019 55.987 56.100 -0.219 0.000 1.036 160 R CB 0.354 30.451 30.300 -0.337 0.000 0.966 160 R HN 0.743 nan 8.270 nan 0.000 0.432 161 I N 0.477 121.007 120.570 -0.067 0.000 4.312 161 I HA 0.280 4.449 4.170 -0.000 0.000 0.324 161 I C 0.514 176.646 176.117 0.024 0.000 1.298 161 I CA 0.567 61.874 61.300 0.013 0.000 1.231 161 I CB 1.039 39.083 38.000 0.073 0.000 1.152 161 I HN 0.745 nan 8.210 nan 0.000 0.421 162 G N -0.483 108.298 108.800 -0.032 0.000 2.490 162 G HA2 0.563 4.523 3.960 -0.000 0.000 0.308 162 G HA3 0.563 4.523 3.960 -0.000 0.000 0.308 162 G C -1.812 172.929 174.900 -0.266 0.000 1.286 162 G CA -0.537 44.434 45.100 -0.215 0.000 0.825 162 G HN 0.057 nan 8.290 nan 0.000 0.479 163 Q N -1.256 118.268 119.800 -0.460 0.000 2.456 163 Q HA 0.725 5.065 4.340 -0.000 0.000 0.284 163 Q C -1.081 174.708 176.000 -0.351 0.000 1.061 163 Q CA -0.538 55.081 55.803 -0.307 0.000 0.799 163 Q CB 2.881 31.453 28.738 -0.276 0.000 1.445 163 Q HN 0.473 nan 8.270 nan 0.000 0.411 164 L N 1.738 122.824 121.223 -0.227 0.000 2.313 164 L HA 0.592 4.932 4.340 -0.000 0.000 0.283 164 L C -1.042 175.474 176.870 -0.590 0.000 1.013 164 L CA -0.795 53.789 54.840 -0.427 0.000 0.816 164 L CB 1.086 42.883 42.059 -0.436 0.000 1.236 164 L HN 0.500 nan 8.230 nan 0.000 0.419 165 I N 3.294 123.491 120.570 -0.622 0.000 2.354 165 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 165 I C -0.497 175.324 176.117 -0.492 0.000 0.989 165 I CA 0.077 61.116 61.300 -0.435 0.000 1.188 165 I CB 1.118 38.925 38.000 -0.321 0.000 1.342 165 I HN 0.180 nan 8.210 nan 0.000 0.457 166 F N 4.135 124.078 119.950 -0.011 0.000 2.420 166 F HA 0.603 5.129 4.527 -0.000 0.000 0.342 166 F C 0.678 176.506 175.800 0.046 0.000 1.113 166 F CA -0.446 57.563 58.000 0.015 0.000 1.059 166 F CB 1.730 40.699 39.000 -0.051 0.000 1.128 166 F HN 0.352 nan 8.300 nan 0.000 0.475 167 S N 3.092 118.967 115.700 0.293 0.000 2.513 167 S HA 0.471 4.940 4.470 -0.000 0.000 0.299 167 S C -0.644 174.034 174.600 0.131 0.000 1.087 167 S CA -0.935 57.391 58.200 0.211 0.000 1.012 167 S CB 0.846 64.217 63.200 0.285 0.000 1.044 167 S HN 0.484 nan 8.310 nan 0.000 0.485 168 K N 3.037 123.481 120.400 0.073 0.000 2.237 168 K HA 0.365 4.685 4.320 -0.000 0.000 0.270 168 K C -0.345 176.278 176.600 0.038 0.000 1.015 168 K CA -0.327 55.994 56.287 0.057 0.000 0.949 168 K CB 0.635 33.164 32.500 0.049 0.000 0.976 168 K HN 0.602 nan 8.250 nan 0.000 0.472 169 L N 2.946 124.193 121.223 0.040 0.000 2.379 169 L HA 0.107 4.447 4.340 -0.000 0.000 0.269 169 L C 1.656 178.533 176.870 0.012 0.000 1.084 169 L CA -0.432 54.414 54.840 0.010 0.000 0.802 169 L CB 0.805 42.875 42.059 0.018 0.000 1.175 169 L HN 0.518 nan 8.230 nan 0.000 0.448 170 L N 1.083 122.303 121.223 -0.006 0.000 2.141 170 L HA -0.001 4.339 4.340 -0.000 0.000 0.209 170 L C 0.607 177.481 176.870 0.006 0.000 1.094 170 L CA 1.449 56.288 54.840 -0.002 0.000 0.763 170 L CB 0.035 42.086 42.059 -0.014 0.000 0.908 170 L HN 0.597 nan 8.230 nan 0.000 0.437 171 S N -1.919 113.785 115.700 0.006 0.000 2.607 171 S HA 0.579 5.049 4.470 -0.000 0.000 0.273 171 S C -2.672 171.938 174.600 0.017 0.000 1.148 171 S CA -0.948 57.258 58.200 0.011 0.000 0.833 171 S CB 1.716 64.919 63.200 0.005 0.000 1.130 171 S HN -0.135 nan 8.310 nan 0.000 0.470 172 P HA 0.427 nan 4.420 nan 0.000 0.271 172 P C -1.074 176.240 177.300 0.023 0.000 1.216 172 P CA -0.126 62.989 63.100 0.026 0.000 0.776 172 P CB 0.366 32.079 31.700 0.022 0.000 0.881 173 A N 2.062 124.900 122.820 0.030 0.000 2.252 173 A HA 0.385 4.705 4.320 -0.000 0.000 0.305 173 A C -0.426 177.179 177.584 0.034 0.000 1.097 173 A CA -0.500 51.554 52.037 0.030 0.000 0.849 173 A CB 0.107 19.129 19.000 0.037 0.000 1.142 173 A HN 0.495 nan 8.150 nan 0.000 0.499 174 D N 1.056 121.477 120.400 0.035 0.000 2.564 174 D HA 0.309 4.949 4.640 -0.000 0.000 0.226 174 D C 0.531 176.864 176.300 0.056 0.000 1.149 174 D CA -0.094 53.929 54.000 0.039 0.000 0.994 174 D CB 0.479 41.298 40.800 0.032 0.000 1.029 174 D HN 0.332 nan 8.370 nan 0.000 0.517 175 V N 0.060 120.010 119.914 0.061 0.000 2.588 175 V HA 0.196 4.316 4.120 -0.000 0.000 0.329 175 V C 1.685 177.830 176.094 0.086 0.000 1.688 175 V CA 0.091 62.438 62.300 0.078 0.000 1.686 175 V CB -0.368 31.496 31.823 0.069 0.000 1.383 175 V HN 0.428 nan 8.190 nan 0.000 0.492 176 G N 0.134 108.994 108.800 0.101 0.000 2.448 176 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.219 176 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.219 176 G C 0.421 175.438 174.900 0.195 0.000 1.127 176 G CA 0.712 45.885 45.100 0.121 0.000 0.766 176 G HN 0.615 nan 8.290 nan 0.000 0.552 177 Y N 0.000 120.317 120.300 0.028 0.000 2.660 177 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 177 Y CA 0.000 58.119 58.100 0.031 0.000 1.940 177 Y CB 0.000 38.481 38.460 0.035 0.000 1.050 177 Y HN 0.000 nan 8.280 nan 0.000 0.758