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 1ogh_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 SPADVGYSER K 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 0.000 176.334 176.300 0.056 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 I N 2.744 123.351 120.570 0.061 0.000 2.428 2 I HA 0.287 4.458 4.170 0.001 0.000 0.289 2 I C -0.269 175.879 176.117 0.052 0.000 1.019 2 I CA -0.942 60.403 61.300 0.075 0.000 1.351 2 I CB 1.192 39.234 38.000 0.070 0.000 1.412 2 I HN 0.490 nan 8.210 nan 0.000 0.513 3 L N 6.041 127.295 121.223 0.052 0.000 2.455 3 L HA 0.048 4.388 4.340 0.001 0.000 0.272 3 L C 0.819 177.716 176.870 0.046 0.000 1.174 3 L CA 0.636 55.476 54.840 -0.001 0.000 0.869 3 L CB 0.511 42.514 42.059 -0.093 0.000 1.130 3 L HN 0.716 nan 8.230 nan 0.000 0.474 4 S N 1.697 117.417 115.700 0.033 0.000 2.634 4 S HA 0.102 4.573 4.470 0.001 0.000 0.261 4 S C 1.178 175.818 174.600 0.065 0.000 1.271 4 S CA -0.084 58.146 58.200 0.050 0.000 0.985 4 S CB 0.575 63.800 63.200 0.042 0.000 0.968 4 S HN 0.770 nan 8.310 nan 0.000 0.568 5 D N 1.132 121.580 120.400 0.080 0.000 2.133 5 D HA -0.296 4.345 4.640 0.001 0.000 0.192 5 D C 1.415 177.769 176.300 0.090 0.000 1.001 5 D CA 1.696 55.756 54.000 0.101 0.000 0.844 5 D CB -0.411 40.444 40.800 0.092 0.000 0.944 5 D HN 0.702 nan 8.370 nan 0.000 0.447 6 K N 0.446 120.887 120.400 0.069 0.000 2.057 6 K HA -0.109 4.211 4.320 0.001 0.000 0.207 6 K C 2.030 178.673 176.600 0.071 0.000 1.049 6 K CA 1.481 57.808 56.287 0.066 0.000 0.931 6 K CB 0.002 32.535 32.500 0.055 0.000 0.714 6 K HN 0.234 nan 8.250 nan 0.000 0.440 7 D N 0.996 121.430 120.400 0.057 0.000 2.123 7 D HA -0.093 4.548 4.640 0.001 0.000 0.200 7 D C 2.011 178.318 176.300 0.011 0.000 0.976 7 D CA 0.980 55.016 54.000 0.059 0.000 0.831 7 D CB -0.133 40.645 40.800 -0.038 0.000 0.974 7 D HN 0.177 nan 8.370 nan 0.000 0.469 8 I N 1.300 121.846 120.570 -0.040 0.000 2.163 8 I HA -0.246 3.925 4.170 0.001 0.000 0.243 8 I C 2.413 178.516 176.117 -0.023 0.000 1.085 8 I CA 0.670 61.913 61.300 -0.095 0.000 1.347 8 I CB -0.144 37.878 38.000 0.037 0.000 1.044 8 I HN -0.028 nan 8.210 nan 0.000 0.408 9 I N 0.650 121.257 120.570 0.062 0.000 2.163 9 I HA -0.302 3.869 4.170 0.001 0.000 0.243 9 I C 2.207 178.324 176.117 0.000 0.000 1.085 9 I CA 1.769 63.100 61.300 0.052 0.000 1.347 9 I CB -1.285 36.776 38.000 0.101 0.000 1.044 9 I HN 0.281 nan 8.210 nan 0.000 0.408 10 D N 0.174 120.608 120.400 0.056 0.000 2.104 10 D HA -0.215 4.425 4.640 0.001 0.000 0.194 10 D C 2.210 178.519 176.300 0.016 0.000 0.994 10 D CA 1.524 55.550 54.000 0.045 0.000 0.830 10 D CB -0.351 40.510 40.800 0.101 0.000 0.959 10 D HN 0.303 nan 8.370 nan 0.000 0.452 11 Y N 0.521 120.729 120.300 -0.153 0.000 2.314 11 Y HA -0.085 4.466 4.550 0.001 0.000 0.293 11 Y C 2.481 178.238 175.900 -0.238 0.000 1.129 11 Y CA 0.226 58.215 58.100 -0.184 0.000 1.201 11 Y CB -0.585 37.744 38.460 -0.219 0.000 0.999 11 Y HN -0.157 nan 8.280 nan 0.000 0.541 12 V N -1.001 118.818 119.914 -0.159 0.000 2.358 12 V HA -0.273 3.848 4.120 0.001 0.000 0.246 12 V C 2.175 178.092 176.094 -0.294 0.000 1.047 12 V CA 2.303 64.393 62.300 -0.349 0.000 1.035 12 V CB -1.056 30.339 31.823 -0.714 0.000 0.658 12 V HN 0.392 nan 8.190 nan 0.000 0.452 13 T N 0.762 115.185 114.554 -0.217 0.000 2.684 13 T HA -0.160 4.190 4.350 0.001 0.000 0.267 13 T C 1.847 176.470 174.700 -0.129 0.000 1.036 13 T CA 1.964 63.970 62.100 -0.156 0.000 1.148 13 T CB -0.319 68.490 68.868 -0.098 0.000 0.863 13 T HN 0.700 nan 8.240 nan 0.000 0.436 14 S N 0.554 116.175 115.700 -0.133 0.000 2.593 14 S HA 0.122 4.593 4.470 0.001 0.000 0.217 14 S C 0.605 175.132 174.600 -0.122 0.000 0.966 14 S CA -0.121 58.002 58.200 -0.128 0.000 0.914 14 S CB -0.196 62.908 63.200 -0.161 0.000 0.776 14 S HN 0.365 nan 8.310 nan 0.000 0.523 15 K N 0.382 120.708 120.400 -0.124 0.000 3.209 15 K HA -0.207 4.113 4.320 0.001 0.000 0.289 15 K C 0.720 177.269 176.600 -0.085 0.000 1.191 15 K CA 0.969 57.196 56.287 -0.101 0.000 0.851 15 K CB -2.058 30.399 32.500 -0.072 0.000 1.242 15 K HN 0.569 nan 8.250 nan 0.000 0.480 16 R N 0.199 120.636 120.500 -0.105 0.000 2.075 16 R HA 0.121 4.462 4.340 0.001 0.000 0.232 16 R C 1.148 177.448 176.300 -0.000 0.000 1.126 16 R CA 1.034 57.090 56.100 -0.074 0.000 0.963 16 R CB 0.062 30.247 30.300 -0.191 0.000 0.858 16 R HN 0.206 nan 8.270 nan 0.000 0.435 17 I N 1.826 122.384 120.570 -0.021 0.000 2.362 17 I HA 0.210 4.381 4.170 0.001 0.000 0.289 17 I C -0.442 175.608 176.117 -0.112 0.000 0.994 17 I CA -0.722 60.533 61.300 -0.075 0.000 1.158 17 I CB 1.960 39.822 38.000 -0.231 0.000 1.315 17 I HN -0.054 nan 8.210 nan 0.000 0.451 18 I N 7.480 128.013 120.570 -0.062 0.000 2.365 18 I HA 0.393 4.564 4.170 0.001 0.000 0.291 18 I C -0.016 176.086 176.117 -0.026 0.000 1.004 18 I CA -0.252 61.025 61.300 -0.037 0.000 1.311 18 I CB 1.081 39.104 38.000 0.040 0.000 1.401 18 I HN 0.418 nan 8.210 nan 0.000 0.491 19 I N 6.781 127.337 120.570 -0.023 0.000 2.468 19 I HA 0.330 4.501 4.170 0.001 0.000 0.285 19 I C -0.444 175.768 176.117 0.160 0.000 1.039 19 I CA -0.624 60.709 61.300 0.055 0.000 1.074 19 I CB 1.606 39.582 38.000 -0.039 0.000 1.228 19 I HN 0.412 nan 8.210 nan 0.000 0.436 20 K N 7.452 127.989 120.400 0.227 0.000 2.507 20 K HA 0.481 4.802 4.320 0.001 0.000 0.252 20 K C -2.690 174.035 176.600 0.208 0.000 0.943 20 K CA -1.588 54.826 56.287 0.212 0.000 0.808 20 K CB 2.532 35.148 32.500 0.193 0.000 1.142 20 K HN 0.229 nan 8.250 nan 0.000 0.426 21 P HA 0.105 nan 4.420 nan 0.000 0.274 21 P C -1.040 176.395 177.300 0.225 0.000 1.237 21 P CA -0.403 62.790 63.100 0.156 0.000 0.793 21 P CB 0.587 32.344 31.700 0.095 0.000 0.977 22 F N 2.076 122.050 119.950 0.040 0.000 2.436 22 F HA 0.418 4.945 4.527 0.001 0.000 0.340 22 F C -0.261 175.535 175.800 -0.006 0.000 1.113 22 F CA -0.595 57.431 58.000 0.042 0.000 1.022 22 F CB 1.041 40.032 39.000 -0.015 0.000 1.128 22 F HN 0.162 nan 8.300 nan 0.000 0.466 23 N N 6.379 124.588 118.700 -0.817 0.000 2.491 23 N HA 0.108 4.849 4.740 0.001 0.000 0.274 23 N C 0.482 175.357 175.510 -1.058 0.000 1.023 23 N CA -0.386 52.104 53.050 -0.933 0.000 0.902 23 N CB 2.076 39.745 38.487 -1.363 0.000 1.267 23 N HN 0.768 nan 8.380 nan 0.000 0.503 24 K N 1.469 121.378 120.400 -0.819 0.000 2.209 24 K HA -0.136 4.185 4.320 0.001 0.000 0.204 24 K C 0.884 177.390 176.600 -0.157 0.000 1.048 24 K CA 1.374 57.433 56.287 -0.381 0.000 0.940 24 K CB 0.251 32.749 32.500 -0.003 0.000 0.729 24 K HN 0.528 nan 8.250 nan 0.000 0.451 25 D N -0.370 119.914 120.400 -0.193 0.000 2.371 25 D HA -0.162 4.479 4.640 0.001 0.000 0.221 25 D C 1.014 177.391 176.300 0.128 0.000 0.986 25 D CA 0.474 54.452 54.000 -0.037 0.000 0.899 25 D CB -0.145 40.639 40.800 -0.026 0.000 0.902 25 D HN 0.161 nan 8.370 nan 0.000 0.530 26 F N 1.094 120.894 119.950 -0.251 0.000 2.765 26 F HA 0.154 4.681 4.527 0.002 0.000 0.302 26 F C 0.843 176.423 175.800 -0.368 0.000 1.111 26 F CA -1.037 56.714 58.000 -0.414 0.000 1.359 26 F CB -0.333 38.194 39.000 -0.788 0.000 1.097 26 F HN -0.237 nan 8.300 nan 0.000 0.577 27 V N 0.991 120.967 119.914 0.104 0.000 2.439 27 V HA 0.424 4.545 4.120 0.001 0.000 0.271 27 V C 0.949 177.106 176.094 0.106 0.000 1.040 27 V CA -0.411 62.021 62.300 0.220 0.000 1.002 27 V CB 0.157 32.166 31.823 0.310 0.000 1.000 27 V HN 0.232 nan 8.190 nan 0.000 0.477 28 G N 5.533 114.379 108.800 0.077 0.000 2.537 28 G HA2 0.445 4.406 3.960 0.001 0.000 0.297 28 G HA3 0.445 4.406 3.960 0.001 0.000 0.297 28 G C -1.694 173.241 174.900 0.057 0.000 1.310 28 G CA -1.133 43.988 45.100 0.036 0.000 1.027 28 G HN 0.543 nan 8.290 nan 0.000 0.505 29 P HA -0.058 nan 4.420 nan 0.000 0.216 29 P C 1.050 178.379 177.300 0.048 0.000 1.150 29 P CA 1.788 64.909 63.100 0.035 0.000 0.843 29 P CB 0.044 31.753 31.700 0.015 0.000 0.787 30 C N -4.196 115.132 119.300 0.046 0.000 3.482 30 C HA 0.716 5.177 4.460 0.001 0.000 0.299 30 C C 0.015 175.046 174.990 0.068 0.000 2.619 30 C CA -0.488 58.567 59.018 0.061 0.000 1.533 30 C CB -0.966 26.795 27.740 0.036 0.000 3.079 30 C HN 0.234 nan 8.230 nan 0.000 0.433 31 S N -0.716 115.046 115.700 0.103 0.000 2.636 31 S HA 0.704 5.175 4.470 0.001 0.000 0.266 31 S C -1.718 173.015 174.600 0.220 0.000 1.147 31 S CA -0.499 57.762 58.200 0.102 0.000 0.815 31 S CB 1.520 64.691 63.200 -0.048 0.000 1.119 31 S HN 0.950 nan 8.310 nan 0.000 0.470 32 Y N 1.171 121.544 120.300 0.121 0.000 2.338 32 Y HA 0.523 5.074 4.550 0.001 0.000 0.333 32 Y C -1.216 174.730 175.900 0.076 0.000 0.968 32 Y CA -0.501 57.717 58.100 0.196 0.000 1.123 32 Y CB 1.331 40.042 38.460 0.419 0.000 1.165 32 Y HN 0.767 nan 8.280 nan 0.000 0.452 33 D N 4.848 124.896 120.400 -0.587 0.000 2.345 33 D HA 0.339 4.979 4.640 0.001 0.000 0.247 33 D C -0.365 175.692 176.300 -0.405 0.000 1.108 33 D CA 0.367 54.060 54.000 -0.513 0.000 0.894 33 D CB 1.574 41.937 40.800 -0.728 0.000 1.203 33 D HN 0.418 nan 8.370 nan 0.000 0.430 34 V N -0.895 118.931 119.914 -0.148 0.000 3.046 34 V HA 0.881 5.001 4.120 0.001 0.000 0.316 34 V C 0.063 176.141 176.094 -0.026 0.000 1.104 34 V CA -0.870 61.466 62.300 0.059 0.000 1.006 34 V CB 1.794 33.741 31.823 0.207 0.000 1.058 34 V HN 0.641 nan 8.190 nan 0.000 0.440 35 T N 0.293 114.884 114.554 0.061 0.000 2.916 35 T HA 0.717 5.068 4.350 0.001 0.000 0.292 35 T C -0.787 173.941 174.700 0.046 0.000 1.055 35 T CA -0.660 61.461 62.100 0.035 0.000 1.009 35 T CB 1.707 70.633 68.868 0.097 0.000 1.118 35 T HN 1.008 nan 8.240 nan 0.000 0.497 36 L N 2.480 123.725 121.223 0.036 0.000 2.281 36 L HA 0.640 4.981 4.340 0.001 0.000 0.285 36 L C 0.770 177.636 176.870 -0.006 0.000 1.074 36 L CA 0.247 55.096 54.840 0.015 0.000 0.817 36 L CB 0.151 42.250 42.059 0.067 0.000 1.168 36 L HN 1.034 nan 8.230 nan 0.000 0.434 37 G N 2.753 111.496 108.800 -0.095 0.000 2.634 37 G HA2 0.206 4.167 3.960 0.001 0.000 0.255 37 G HA3 0.206 4.167 3.960 0.001 0.000 0.255 37 G C 0.274 175.066 174.900 -0.180 0.000 1.205 37 G CA 0.212 45.238 45.100 -0.124 0.000 0.884 37 G HN 0.842 nan 8.290 nan 0.000 0.549 38 D N -1.191 119.156 120.400 -0.090 0.000 2.340 38 D HA -0.005 4.636 4.640 0.001 0.000 0.220 38 D C 0.439 176.721 176.300 -0.030 0.000 1.039 38 D CA 0.309 54.324 54.000 0.025 0.000 0.866 38 D CB 0.207 41.051 40.800 0.075 0.000 0.913 38 D HN 0.471 nan 8.370 nan 0.000 0.523 39 E N -0.238 119.794 120.200 -0.281 0.000 2.166 39 E HA 0.450 4.801 4.350 0.001 0.000 0.275 39 E C -0.907 175.344 176.600 -0.582 0.000 0.941 39 E CA -0.620 55.633 56.400 -0.245 0.000 0.784 39 E CB 1.313 30.919 29.700 -0.158 0.000 1.115 39 E HN 0.024 nan 8.360 nan 0.000 0.399 40 F N 1.633 121.498 119.950 -0.142 0.000 2.577 40 F HA 0.449 4.976 4.527 0.001 0.000 0.318 40 F C -0.167 175.533 175.800 -0.167 0.000 1.065 40 F CA -1.106 56.796 58.000 -0.163 0.000 0.929 40 F CB 1.190 40.080 39.000 -0.184 0.000 1.237 40 F HN 0.211 nan 8.300 nan 0.000 0.468 41 I N 3.494 124.037 120.570 -0.044 0.000 2.404 41 I HA 0.433 4.604 4.170 0.001 0.000 0.293 41 I C -0.611 175.383 176.117 -0.205 0.000 0.992 41 I CA -0.892 60.312 61.300 -0.160 0.000 1.149 41 I CB 1.420 39.170 38.000 -0.418 0.000 1.315 41 I HN 0.387 nan 8.210 nan 0.000 0.446 42 I N 6.685 127.188 120.570 -0.112 0.000 2.410 42 I HA 0.303 4.474 4.170 0.001 0.000 0.286 42 I C -0.508 175.623 176.117 0.024 0.000 1.009 42 I CA -0.491 60.771 61.300 -0.064 0.000 1.111 42 I CB 1.131 39.141 38.000 0.018 0.000 1.262 42 I HN 0.229 nan 8.210 nan 0.000 0.443 43 Y N 3.452 123.831 120.300 0.131 0.000 2.326 43 Y HA 0.361 4.912 4.550 0.001 0.000 0.333 43 Y C 0.573 176.586 175.900 0.189 0.000 1.240 43 Y CA -0.324 57.883 58.100 0.178 0.000 1.365 43 Y CB 0.571 39.137 38.460 0.178 0.000 1.289 43 Y HN 0.454 nan 8.280 nan 0.000 0.548 44 D N 1.550 122.175 120.400 0.376 0.000 2.621 44 D HA 0.188 4.829 4.640 0.001 0.000 0.274 44 D C -1.654 174.765 176.300 0.199 0.000 1.215 44 D CA -0.289 53.851 54.000 0.233 0.000 0.810 44 D CB -0.071 40.822 40.800 0.155 0.000 1.248 44 D HN 0.438 nan 8.370 nan 0.000 0.517 45 D N 0.415 120.945 120.400 0.217 0.000 2.601 45 D HA 0.105 4.746 4.640 0.001 0.000 0.230 45 D C 0.931 177.226 176.300 -0.008 0.000 1.106 45 D CA -0.465 53.608 54.000 0.121 0.000 0.873 45 D CB 2.314 43.224 40.800 0.184 0.000 1.515 45 D HN 0.250 nan 8.370 nan 0.000 0.468 46 E N 0.553 120.730 120.200 -0.039 0.000 2.051 46 E HA -0.092 4.258 4.350 0.001 0.000 0.192 46 E C 0.561 177.041 176.600 -0.201 0.000 0.991 46 E CA 0.986 57.332 56.400 -0.091 0.000 0.799 46 E CB 0.437 30.108 29.700 -0.049 0.000 0.748 46 E HN 0.307 nan 8.360 nan 0.000 0.449 47 V N -2.039 117.756 119.914 -0.197 0.000 3.078 47 V HA 0.418 4.539 4.120 0.001 0.000 0.311 47 V C -1.486 174.492 176.094 -0.194 0.000 1.138 47 V CA -1.139 61.000 62.300 -0.270 0.000 1.007 47 V CB 1.344 33.092 31.823 -0.126 0.000 1.045 47 V HN -0.010 nan 8.190 nan 0.000 0.432 48 Y N 1.656 121.910 120.300 -0.077 0.000 2.385 48 Y HA 0.690 5.240 4.550 0.001 0.000 0.341 48 Y C -0.059 175.794 175.900 -0.078 0.000 0.965 48 Y CA -1.073 56.956 58.100 -0.119 0.000 1.180 48 Y CB 0.970 39.323 38.460 -0.178 0.000 1.139 48 Y HN 0.870 nan 8.280 nan 0.000 0.502 49 D N 3.771 124.227 120.400 0.093 0.000 2.440 49 D HA 0.236 4.877 4.640 0.001 0.000 0.239 49 D C 0.585 176.901 176.300 0.027 0.000 1.084 49 D CA -0.275 53.751 54.000 0.044 0.000 0.843 49 D CB 1.122 41.940 40.800 0.030 0.000 1.097 49 D HN 0.552 nan 8.370 nan 0.000 0.531 50 L N 2.297 123.529 121.223 0.015 0.000 2.275 50 L HA -0.107 4.234 4.340 0.001 0.000 0.215 50 L C 1.897 178.770 176.870 0.006 0.000 1.119 50 L CA 0.521 55.360 54.840 -0.001 0.000 0.790 50 L CB -0.168 41.889 42.059 -0.004 0.000 0.919 50 L HN 0.344 nan 8.230 nan 0.000 0.443 51 S N -0.733 114.974 115.700 0.012 0.000 2.440 51 S HA -0.061 4.410 4.470 0.001 0.000 0.238 51 S C 0.814 175.425 174.600 0.018 0.000 1.010 51 S CA 1.096 59.304 58.200 0.014 0.000 0.972 51 S CB -0.078 63.130 63.200 0.014 0.000 0.774 51 S HN 0.280 nan 8.310 nan 0.000 0.501 52 K N 1.528 121.941 120.400 0.021 0.000 2.185 52 K HA 0.351 4.672 4.320 0.001 0.000 0.240 52 K C -0.185 176.436 176.600 0.035 0.000 0.983 52 K CA -0.567 55.738 56.287 0.029 0.000 0.873 52 K CB 0.806 33.327 32.500 0.035 0.000 1.118 52 K HN 0.152 nan 8.250 nan 0.000 0.441 53 E N 2.018 122.248 120.200 0.050 0.000 2.259 53 E HA 0.132 4.483 4.350 0.001 0.000 0.281 53 E C -0.615 176.046 176.600 0.101 0.000 1.037 53 E CA -0.323 56.123 56.400 0.077 0.000 0.854 53 E CB 0.463 30.215 29.700 0.086 0.000 1.051 53 E HN 0.307 nan 8.360 nan 0.000 0.409 54 L N 4.186 125.484 121.223 0.124 0.000 2.371 54 L HA 0.215 4.555 4.340 0.001 0.000 0.272 54 L C 0.566 177.616 176.870 0.300 0.000 1.124 54 L CA -0.701 54.230 54.840 0.151 0.000 0.816 54 L CB 0.576 42.637 42.059 0.004 0.000 1.129 54 L HN 0.522 nan 8.230 nan 0.000 0.448 55 N N 2.377 121.227 118.700 0.250 0.000 2.488 55 N HA 0.334 5.074 4.740 0.001 0.000 0.274 55 N C -0.977 174.749 175.510 0.360 0.000 1.111 55 N CA -0.014 53.163 53.050 0.212 0.000 0.974 55 N CB 1.279 39.840 38.487 0.123 0.000 1.089 55 N HN 0.483 nan 8.380 nan 0.000 0.465 56 Y N -1.210 119.174 120.300 0.140 0.000 2.670 56 Y HA 0.532 5.082 4.550 0.001 0.000 0.334 56 Y C -1.296 174.629 175.900 0.041 0.000 1.185 56 Y CA -1.378 56.783 58.100 0.102 0.000 1.053 56 Y CB 1.123 39.612 38.460 0.048 0.000 1.298 56 Y HN 0.371 nan 8.280 nan 0.000 0.459 57 K N 1.179 121.655 120.400 0.126 0.000 2.375 57 K HA 0.738 5.058 4.320 0.001 0.000 0.249 57 K C -1.430 175.285 176.600 0.191 0.000 0.942 57 K CA -1.155 55.163 56.287 0.051 0.000 0.806 57 K CB 2.695 35.211 32.500 0.027 0.000 1.227 57 K HN 0.783 nan 8.250 nan 0.000 0.430 58 R N 1.597 122.184 120.500 0.145 0.000 2.346 58 R HA 0.427 4.768 4.340 0.001 0.000 0.311 58 R C -0.782 175.534 176.300 0.027 0.000 0.983 58 R CA -0.746 55.417 56.100 0.105 0.000 0.880 58 R CB 0.893 31.261 30.300 0.114 0.000 1.100 58 R HN 0.495 nan 8.270 nan 0.000 0.453 59 I N 1.852 122.407 120.570 -0.025 0.000 2.646 59 I HA 0.291 4.461 4.170 0.001 0.000 0.299 59 I C -0.609 175.449 176.117 -0.098 0.000 1.036 59 I CA -0.521 60.689 61.300 -0.151 0.000 1.074 59 I CB 1.887 39.663 38.000 -0.373 0.000 1.258 59 I HN 0.390 nan 8.210 nan 0.000 0.430 60 K N 7.136 127.476 120.400 -0.100 0.000 2.413 60 K HA 0.619 4.940 4.320 0.001 0.000 0.257 60 K C -0.974 175.648 176.600 0.037 0.000 0.946 60 K CA -0.617 55.673 56.287 0.006 0.000 0.823 60 K CB 1.199 33.723 32.500 0.041 0.000 1.109 60 K HN 0.629 nan 8.250 nan 0.000 0.427 61 I N 1.100 121.733 120.570 0.105 0.000 2.499 61 I HA 0.286 4.456 4.170 0.001 0.000 0.296 61 I C 0.907 177.129 176.117 0.176 0.000 0.992 61 I CA -0.631 60.781 61.300 0.188 0.000 1.297 61 I CB 1.759 39.856 38.000 0.162 0.000 1.410 61 I HN 0.735 nan 8.210 nan 0.000 0.507 62 K N 3.503 124.011 120.400 0.180 0.000 2.062 62 K HA -0.088 4.232 4.320 0.001 0.000 0.205 62 K C 1.098 177.771 176.600 0.122 0.000 1.051 62 K CA 1.983 58.347 56.287 0.129 0.000 0.941 62 K CB 0.125 32.689 32.500 0.107 0.000 0.719 62 K HN 0.901 nan 8.250 nan 0.000 0.440 63 N N -1.461 117.318 118.700 0.132 0.000 2.121 63 N HA -0.003 4.738 4.740 0.001 0.000 0.254 63 N C -1.492 174.108 175.510 0.150 0.000 1.140 63 N CA 0.406 53.543 53.050 0.145 0.000 0.785 63 N CB 1.336 39.911 38.487 0.146 0.000 1.564 63 N HN 0.169 nan 8.380 nan 0.000 0.536 64 S N -0.302 115.446 115.700 0.080 0.000 2.550 64 S HA 0.624 5.095 4.470 0.001 0.000 0.270 64 S C -1.318 173.224 174.600 -0.097 0.000 1.145 64 S CA -0.819 57.345 58.200 -0.059 0.000 0.852 64 S CB 1.674 64.785 63.200 -0.148 0.000 1.119 64 S HN 0.178 nan 8.310 nan 0.000 0.465 65 I N 1.491 121.927 120.570 -0.222 0.000 2.686 65 I HA 0.657 4.828 4.170 0.001 0.000 0.295 65 I C -2.058 173.876 176.117 -0.305 0.000 1.114 65 I CA -1.339 59.810 61.300 -0.251 0.000 1.038 65 I CB 1.912 39.645 38.000 -0.444 0.000 1.238 65 I HN 0.808 nan 8.210 nan 0.000 0.420 66 L N 8.190 129.246 121.223 -0.278 0.000 2.280 66 L HA 0.537 4.878 4.340 0.001 0.000 0.287 66 L C -1.213 175.451 176.870 -0.342 0.000 1.023 66 L CA -0.323 54.306 54.840 -0.352 0.000 0.819 66 L CB 1.487 43.299 42.059 -0.411 0.000 1.212 66 L HN 0.360 nan 8.230 nan 0.000 0.420 67 V N 5.051 124.757 119.914 -0.346 0.000 2.333 67 V HA 0.339 4.460 4.120 0.001 0.000 0.274 67 V C -0.090 175.788 176.094 -0.360 0.000 1.028 67 V CA -0.516 61.598 62.300 -0.310 0.000 0.851 67 V CB 0.849 32.516 31.823 -0.261 0.000 1.000 67 V HN 0.854 nan 8.190 nan 0.000 0.456 68 C N 6.952 126.024 119.300 -0.380 0.000 2.370 68 C HA 0.516 4.976 4.460 0.001 0.000 0.354 68 C C -2.076 172.661 174.990 -0.422 0.000 1.218 68 C CA -1.423 57.259 59.018 -0.560 0.000 2.154 68 C CB 1.158 28.536 27.740 -0.603 0.000 2.391 68 C HN 0.589 nan 8.230 nan 0.000 0.540 69 P HA 0.063 nan 4.420 nan 0.000 0.267 69 P C -0.234 177.050 177.300 -0.027 0.000 1.201 69 P CA -0.232 62.758 63.100 -0.183 0.000 0.775 69 P CB 0.318 31.983 31.700 -0.059 0.000 0.854 70 L N 3.149 124.385 121.223 0.022 0.000 2.543 70 L HA -0.042 4.299 4.340 0.001 0.000 0.285 70 L C 0.298 177.253 176.870 0.142 0.000 1.236 70 L CA 0.815 55.701 54.840 0.077 0.000 0.871 70 L CB -1.135 40.969 42.059 0.075 0.000 1.121 70 L HN 0.545 nan 8.230 nan 0.000 0.501 71 N N 2.389 121.170 118.700 0.136 0.000 2.780 71 N HA -0.273 4.468 4.740 0.001 0.000 0.247 71 N C -0.382 175.236 175.510 0.179 0.000 1.076 71 N CA 0.661 53.789 53.050 0.129 0.000 0.688 71 N CB -1.392 37.148 38.487 0.089 0.000 0.957 71 N HN 0.603 nan 8.380 nan 0.000 0.551 72 Y N 0.978 121.302 120.300 0.041 0.000 2.457 72 Y HA 0.206 4.757 4.550 0.001 0.000 0.263 72 Y C 1.155 177.096 175.900 0.068 0.000 1.164 72 Y CA 0.123 58.258 58.100 0.059 0.000 1.274 72 Y CB 0.132 38.634 38.460 0.070 0.000 1.097 72 Y HN 0.344 nan 8.280 nan 0.000 0.523 73 N N 1.111 119.872 118.700 0.102 0.000 2.671 73 N HA -0.223 4.517 4.740 0.001 0.000 0.261 73 N C -1.113 174.451 175.510 0.091 0.000 1.053 73 N CA -0.027 53.056 53.050 0.055 0.000 0.732 73 N CB -1.012 37.467 38.487 -0.014 0.000 0.887 73 N HN 0.300 nan 8.380 nan 0.000 0.546 74 L N 2.783 124.090 121.223 0.140 0.000 2.404 74 L HA 0.114 4.455 4.340 0.001 0.000 0.277 74 L C 1.410 178.342 176.870 0.104 0.000 1.184 74 L CA -0.151 54.788 54.840 0.165 0.000 1.013 74 L CB -0.091 42.080 42.059 0.187 0.000 1.318 74 L HN 0.317 nan 8.230 nan 0.000 0.435 75 T N -2.615 111.983 114.554 0.072 0.000 2.788 75 T HA 0.117 4.468 4.350 0.001 0.000 0.287 75 T C 1.157 175.889 174.700 0.054 0.000 1.007 75 T CA -0.820 61.307 62.100 0.044 0.000 1.005 75 T CB 1.455 70.331 68.868 0.013 0.000 1.012 75 T HN 0.355 nan 8.240 nan 0.000 0.530 76 E N 0.246 120.470 120.200 0.039 0.000 2.204 76 E HA -0.140 4.210 4.350 0.001 0.000 0.195 76 E C 1.901 178.523 176.600 0.036 0.000 0.990 76 E CA 1.150 57.574 56.400 0.040 0.000 0.821 76 E CB -0.263 29.453 29.700 0.027 0.000 0.750 76 E HN 0.949 nan 8.360 nan 0.000 0.477 77 E N 1.205 121.416 120.200 0.017 0.000 2.031 77 E HA -0.237 4.114 4.350 0.001 0.000 0.193 77 E C 1.974 178.579 176.600 0.007 0.000 0.994 77 E CA 1.408 57.810 56.400 0.002 0.000 0.800 77 E CB 0.096 29.779 29.700 -0.028 0.000 0.752 77 E HN -0.104 nan 8.360 nan 0.000 0.447 78 K N 0.705 121.097 120.400 -0.013 0.000 2.063 78 K HA -0.100 4.220 4.320 0.001 0.000 0.208 78 K C 2.003 178.657 176.600 0.089 0.000 1.048 78 K CA 1.428 57.690 56.287 -0.042 0.000 0.928 78 K CB -0.354 32.142 32.500 -0.007 0.000 0.713 78 K HN 0.246 nan 8.250 nan 0.000 0.442 79 I N 0.882 121.552 120.570 0.166 0.000 2.179 79 I HA -0.324 3.846 4.170 0.001 0.000 0.242 79 I C 1.684 177.907 176.117 0.177 0.000 1.088 79 I CA 1.199 62.635 61.300 0.228 0.000 1.357 79 I CB -0.354 37.732 38.000 0.144 0.000 1.051 79 I HN 0.244 nan 8.210 nan 0.000 0.409 80 N N 0.134 118.897 118.700 0.105 0.000 2.244 80 N HA -0.223 4.518 4.740 0.001 0.000 0.183 80 N C 1.775 177.335 175.510 0.084 0.000 1.016 80 N CA 1.190 54.284 53.050 0.073 0.000 0.866 80 N CB -0.429 38.084 38.487 0.043 0.000 0.980 80 N HN 0.435 nan 8.380 nan 0.000 0.430 81 Y N 0.792 121.054 120.300 -0.063 0.000 2.145 81 Y HA -0.168 4.382 4.550 0.001 0.000 0.286 81 Y C 1.890 177.769 175.900 -0.034 0.000 1.145 81 Y CA 1.436 59.464 58.100 -0.121 0.000 1.148 81 Y CB -0.556 37.746 38.460 -0.263 0.000 0.981 81 Y HN -0.167 nan 8.280 nan 0.000 0.507 82 F N 0.998 120.972 119.950 0.040 0.000 2.134 82 F HA -0.133 4.395 4.527 0.001 0.000 0.299 82 F C 2.344 178.153 175.800 0.014 0.000 1.097 82 F CA 1.635 59.660 58.000 0.042 0.000 1.264 82 F CB -0.789 38.310 39.000 0.165 0.000 1.001 82 F HN -0.002 nan 8.300 nan 0.000 0.479 83 K N 0.110 120.624 120.400 0.190 0.000 2.063 83 K HA -0.194 4.126 4.320 0.001 0.000 0.208 83 K C 1.976 178.584 176.600 0.012 0.000 1.048 83 K CA 1.812 58.148 56.287 0.082 0.000 0.928 83 K CB -0.278 32.244 32.500 0.038 0.000 0.713 83 K HN 0.352 nan 8.250 nan 0.000 0.442 84 E N 0.513 120.688 120.200 -0.042 0.000 2.072 84 E HA -0.170 4.181 4.350 0.001 0.000 0.190 84 E C 2.047 178.550 176.600 -0.163 0.000 0.982 84 E CA 0.924 57.273 56.400 -0.085 0.000 0.803 84 E CB 0.073 29.723 29.700 -0.083 0.000 0.755 84 E HN 0.184 nan 8.360 nan 0.000 0.453 85 K N 0.081 120.296 120.400 -0.309 0.000 2.062 85 K HA -0.110 4.211 4.320 0.001 0.000 0.205 85 K C 1.085 177.351 176.600 -0.558 0.000 1.051 85 K CA 1.213 57.171 56.287 -0.549 0.000 0.941 85 K CB 0.117 32.043 32.500 -0.957 0.000 0.719 85 K HN 0.133 nan 8.250 nan 0.000 0.440 86 Y N -0.260 120.010 120.300 -0.051 0.000 2.481 86 Y HA 0.247 4.797 4.550 0.001 0.000 0.247 86 Y C -0.296 175.598 175.900 -0.009 0.000 1.151 86 Y CA -0.445 57.644 58.100 -0.018 0.000 1.238 86 Y CB 0.364 38.813 38.460 -0.019 0.000 1.179 86 Y HN 0.119 nan 8.280 nan 0.000 0.524 87 N N 0.242 118.991 118.700 0.082 0.000 2.727 87 N HA -0.167 4.573 4.740 0.001 0.000 0.249 87 N C -0.717 174.830 175.510 0.063 0.000 1.048 87 N CA 0.631 53.716 53.050 0.058 0.000 0.714 87 N CB -1.169 37.350 38.487 0.054 0.000 0.959 87 N HN 0.181 nan 8.380 nan 0.000 0.544 88 V N -3.470 116.476 119.914 0.054 0.000 2.743 88 V HA 0.338 4.458 4.120 0.001 0.000 0.301 88 V C 1.107 177.201 176.094 0.000 0.000 1.057 88 V CA -0.354 61.951 62.300 0.008 0.000 1.006 88 V CB 1.825 33.624 31.823 -0.040 0.000 1.024 88 V HN 0.035 nan 8.190 nan 0.000 0.473 89 D N 0.721 121.127 120.400 0.011 0.000 2.249 89 D HA 0.095 4.736 4.640 0.001 0.000 0.205 89 D C -0.416 175.780 176.300 -0.175 0.000 0.962 89 D CA 1.741 55.728 54.000 -0.022 0.000 0.860 89 D CB 0.291 41.171 40.800 0.134 0.000 0.955 89 D HN 0.677 nan 8.370 nan 0.000 0.505 90 Y N -0.627 119.632 120.300 -0.069 0.000 2.544 90 Y HA 0.327 4.878 4.550 0.001 0.000 0.342 90 Y C -0.689 175.141 175.900 -0.117 0.000 1.062 90 Y CA -0.906 57.142 58.100 -0.086 0.000 1.023 90 Y CB 2.370 40.752 38.460 -0.130 0.000 1.308 90 Y HN -0.420 nan 8.280 nan 0.000 0.457 91 V N 3.922 123.876 119.914 0.068 0.000 2.483 91 V HA 0.649 4.770 4.120 0.001 0.000 0.297 91 V C -1.013 175.088 176.094 0.011 0.000 1.027 91 V CA -0.735 61.566 62.300 0.001 0.000 0.855 91 V CB 1.625 33.490 31.823 0.070 0.000 0.995 91 V HN 0.546 nan 8.190 nan 0.000 0.424 92 V N 4.878 124.751 119.914 -0.068 0.000 3.040 92 V HA 0.764 4.885 4.120 0.001 0.000 0.312 92 V C -0.787 175.258 176.094 -0.081 0.000 1.115 92 V CA -0.377 61.891 62.300 -0.053 0.000 0.998 92 V CB 2.451 34.219 31.823 -0.092 0.000 1.042 92 V HN 1.074 nan 8.190 nan 0.000 0.433 93 E N 3.289 123.470 120.200 -0.031 0.000 2.277 93 E HA 0.780 5.131 4.350 0.001 0.000 0.266 93 E C 0.155 176.743 176.600 -0.020 0.000 0.901 93 E CA -0.116 56.261 56.400 -0.038 0.000 0.782 93 E CB 2.047 31.774 29.700 0.046 0.000 1.228 93 E HN 1.582 nan 8.360 nan 0.000 0.424 94 G N 1.012 109.787 108.800 -0.041 0.000 2.598 94 G HA2 -0.105 3.856 3.960 0.001 0.000 0.244 94 G HA3 -0.105 3.856 3.960 0.001 0.000 0.244 94 G C 0.247 175.128 174.900 -0.033 0.000 1.302 94 G CA -0.483 44.608 45.100 -0.014 0.000 0.903 94 G HN 1.010 nan 8.290 nan 0.000 0.575 95 G N -1.344 107.475 108.800 0.031 0.000 2.403 95 G HA2 0.638 4.598 3.960 0.001 0.000 0.259 95 G HA3 0.638 4.598 3.960 0.001 0.000 0.259 95 G C -0.480 174.434 174.900 0.024 0.000 1.244 95 G CA 0.525 45.642 45.100 0.028 0.000 0.849 95 G HN 1.422 nan 8.290 nan 0.000 0.532 96 V N 2.913 122.816 119.914 -0.019 0.000 2.841 96 V HA 0.395 4.516 4.120 0.001 0.000 0.310 96 V C -0.074 176.005 176.094 -0.026 0.000 1.090 96 V CA -0.714 61.566 62.300 -0.034 0.000 0.930 96 V CB 2.059 33.863 31.823 -0.032 0.000 1.014 96 V HN 0.641 nan 8.190 nan 0.000 0.425 97 L N 3.618 124.778 121.223 -0.104 0.000 2.312 97 L HA 0.783 5.124 4.340 0.001 0.000 0.281 97 L C 0.802 177.625 176.870 -0.078 0.000 1.070 97 L CA 0.091 54.857 54.840 -0.122 0.000 0.805 97 L CB 1.260 43.168 42.059 -0.251 0.000 1.174 97 L HN 0.809 nan 8.230 nan 0.000 0.434 98 G N 0.828 109.547 108.800 -0.136 0.000 3.251 98 G HA2 0.644 4.605 3.960 0.001 0.000 0.248 98 G HA3 0.644 4.605 3.960 0.001 0.000 0.248 98 G C -1.225 173.495 174.900 -0.301 0.000 1.320 98 G CA -0.282 44.589 45.100 -0.381 0.000 0.982 98 G HN 0.453 nan 8.290 nan 0.000 0.575 99 T N -1.117 113.236 114.554 -0.335 0.000 2.889 99 T HA 0.573 4.924 4.350 0.001 0.000 0.315 99 T C 0.096 174.700 174.700 -0.160 0.000 1.291 99 T CA 0.118 62.093 62.100 -0.209 0.000 1.028 99 T CB 1.104 69.868 68.868 -0.173 0.000 1.235 99 T HN 1.036 nan 8.240 nan 0.000 0.491 100 T N 2.208 116.705 114.554 -0.095 0.000 2.860 100 T HA 0.284 4.635 4.350 0.001 0.000 0.299 100 T C 1.320 176.029 174.700 0.016 0.000 1.045 100 T CA -0.574 61.514 62.100 -0.020 0.000 1.071 100 T CB 0.457 69.344 68.868 0.031 0.000 0.985 100 T HN 0.576 nan 8.240 nan 0.000 0.537 101 N N 0.730 119.464 118.700 0.056 0.000 2.244 101 N HA -0.040 4.701 4.740 0.001 0.000 0.183 101 N C 0.136 175.726 175.510 0.134 0.000 1.016 101 N CA 0.782 53.881 53.050 0.083 0.000 0.866 101 N CB -0.204 38.345 38.487 0.104 0.000 0.980 101 N HN 0.690 nan 8.380 nan 0.000 0.430 102 E N 0.103 120.408 120.200 0.175 0.000 2.289 102 E HA 0.081 4.432 4.350 0.001 0.000 0.278 102 E C -0.765 175.976 176.600 0.234 0.000 1.032 102 E CA -0.217 56.321 56.400 0.231 0.000 0.854 102 E CB 0.511 30.388 29.700 0.295 0.000 1.046 102 E HN 0.176 nan 8.360 nan 0.000 0.409 103 Y N 4.506 124.874 120.300 0.113 0.000 2.330 103 Y HA 0.470 5.021 4.550 0.001 0.000 0.336 103 Y C -0.538 175.429 175.900 0.112 0.000 1.036 103 Y CA -0.934 57.222 58.100 0.093 0.000 1.125 103 Y CB 0.475 38.963 38.460 0.047 0.000 1.194 103 Y HN 0.523 nan 8.280 nan 0.000 0.469 104 I N 2.290 122.611 120.570 -0.415 0.000 2.846 104 I HA 0.687 4.858 4.170 0.001 0.000 0.307 104 I C -1.522 174.301 176.117 -0.490 0.000 1.053 104 I CA -1.008 60.133 61.300 -0.264 0.000 1.050 104 I CB 2.646 40.688 38.000 0.071 0.000 1.239 104 I HN 0.597 nan 8.210 nan 0.000 0.439 105 E N 4.830 124.908 120.200 -0.203 0.000 2.256 105 E HA 0.548 4.898 4.350 0.001 0.000 0.268 105 E C -1.485 175.128 176.600 0.022 0.000 0.877 105 E CA -0.750 55.574 56.400 -0.126 0.000 0.757 105 E CB 2.994 32.648 29.700 -0.077 0.000 1.183 105 E HN 0.508 nan 8.360 nan 0.000 0.418 106 L N 4.168 125.448 121.223 0.095 0.000 2.322 106 L HA 0.504 4.845 4.340 0.001 0.000 0.279 106 L C -1.989 174.938 176.870 0.095 0.000 1.036 106 L CA -1.986 52.936 54.840 0.136 0.000 0.807 106 L CB 0.915 43.105 42.059 0.218 0.000 1.226 106 L HN 0.303 nan 8.230 nan 0.000 0.433 107 P HA 0.090 nan 4.420 nan 0.000 0.279 107 P C -0.291 177.050 177.300 0.068 0.000 1.282 107 P CA -0.418 62.721 63.100 0.064 0.000 0.788 107 P CB 0.502 32.244 31.700 0.070 0.000 1.139 108 N N -0.160 118.564 118.700 0.039 0.000 2.521 108 N HA -0.111 4.630 4.740 0.001 0.000 0.188 108 N C 0.340 175.877 175.510 0.045 0.000 1.146 108 N CA 0.640 53.709 53.050 0.032 0.000 0.893 108 N CB -0.891 37.595 38.487 -0.000 0.000 0.975 108 N HN 0.351 nan 8.380 nan 0.000 0.451 109 D N -0.671 119.772 120.400 0.070 0.000 2.479 109 D HA 0.134 4.775 4.640 0.001 0.000 0.218 109 D C -0.199 176.166 176.300 0.108 0.000 1.177 109 D CA -0.301 53.748 54.000 0.081 0.000 0.830 109 D CB 0.346 41.198 40.800 0.086 0.000 1.014 109 D HN 0.085 nan 8.370 nan 0.000 0.503 110 I N 0.623 121.266 120.570 0.123 0.000 2.582 110 I HA 0.321 4.492 4.170 0.001 0.000 0.292 110 I C -0.615 175.607 176.117 0.175 0.000 1.066 110 I CA -0.673 60.717 61.300 0.150 0.000 1.053 110 I CB 1.944 40.041 38.000 0.162 0.000 1.241 110 I HN -0.101 nan 8.210 nan 0.000 0.421 111 S N 3.956 119.780 115.700 0.207 0.000 2.532 111 S HA 0.918 5.389 4.470 0.001 0.000 0.301 111 S C -0.642 174.180 174.600 0.371 0.000 1.083 111 S CA -0.333 58.028 58.200 0.269 0.000 1.025 111 S CB 1.816 65.141 63.200 0.208 0.000 1.056 111 S HN 0.763 nan 8.310 nan 0.000 0.494 112 A N 2.711 125.699 122.820 0.281 0.000 2.380 112 A HA 0.737 5.058 4.320 0.001 0.000 0.315 112 A C -0.884 176.590 177.584 -0.183 0.000 1.101 112 A CA -0.680 51.350 52.037 -0.012 0.000 0.771 112 A CB 1.507 20.409 19.000 -0.163 0.000 1.287 112 A HN 0.780 nan 8.150 nan 0.000 0.436 113 Q N 0.810 120.245 119.800 -0.608 0.000 2.331 113 Q HA 0.471 4.812 4.340 0.001 0.000 0.267 113 Q C -1.896 173.755 176.000 -0.582 0.000 1.006 113 Q CA -0.561 54.717 55.803 -0.876 0.000 0.818 113 Q CB 1.469 29.208 28.738 -1.666 0.000 1.276 113 Q HN 0.763 nan 8.270 nan 0.000 0.450 114 Y N 3.340 123.306 120.300 -0.557 0.000 2.304 114 Y HA 0.215 4.766 4.550 0.001 0.000 0.328 114 Y C -0.760 174.834 175.900 -0.511 0.000 1.123 114 Y CA 0.033 57.814 58.100 -0.531 0.000 1.218 114 Y CB 0.992 39.055 38.460 -0.662 0.000 1.207 114 Y HN 0.628 nan 8.280 nan 0.000 0.495 115 Q N 5.028 124.104 119.800 -1.206 0.000 2.347 115 Q HA 0.608 4.949 4.340 0.001 0.000 0.271 115 Q C -0.813 174.536 176.000 -1.085 0.000 1.064 115 Q CA -1.057 54.217 55.803 -0.882 0.000 0.800 115 Q CB 1.835 30.262 28.738 -0.519 0.000 1.304 115 Q HN 0.927 nan 8.270 nan 0.000 0.438 116 G N 2.499 110.965 108.800 -0.556 0.000 2.544 116 G HA2 0.180 4.140 3.960 0.001 0.000 0.242 116 G HA3 0.180 4.140 3.960 0.001 0.000 0.242 116 G C -0.469 174.281 174.900 -0.249 0.000 1.247 116 G CA -0.570 44.360 45.100 -0.283 0.000 0.840 116 G HN 0.680 nan 8.290 nan 0.000 0.578 117 R N 0.103 120.493 120.500 -0.183 0.000 2.570 117 R HA 0.051 4.392 4.340 0.001 0.000 0.277 117 R C 1.990 178.209 176.300 -0.134 0.000 1.039 117 R CA 0.553 56.554 56.100 -0.164 0.000 1.065 117 R CB 0.638 30.861 30.300 -0.129 0.000 0.964 117 R HN 0.713 nan 8.270 nan 0.000 0.428 118 S N 0.660 116.279 115.700 -0.135 0.000 2.399 118 S HA -0.187 4.283 4.470 0.001 0.000 0.231 118 S C 1.876 176.405 174.600 -0.118 0.000 1.022 118 S CA 1.296 59.423 58.200 -0.122 0.000 0.983 118 S CB -0.164 62.969 63.200 -0.112 0.000 0.803 118 S HN 0.731 nan 8.310 nan 0.000 0.480 119 S N 2.264 117.900 115.700 -0.107 0.000 2.399 119 S HA 0.053 4.524 4.470 0.001 0.000 0.231 119 S C 1.819 176.361 174.600 -0.098 0.000 1.022 119 S CA 0.991 59.134 58.200 -0.095 0.000 0.983 119 S CB -0.801 62.351 63.200 -0.080 0.000 0.803 119 S HN 0.519 nan 8.310 nan 0.000 0.480 120 L N 1.187 122.354 121.223 -0.092 0.000 2.131 120 L HA 0.168 4.509 4.340 0.001 0.000 0.206 120 L C 2.960 179.762 176.870 -0.113 0.000 1.087 120 L CA 0.831 55.621 54.840 -0.083 0.000 0.767 120 L CB -0.996 41.030 42.059 -0.054 0.000 0.917 120 L HN 0.508 nan 8.230 nan 0.000 0.441 121 G N -0.152 108.574 108.800 -0.123 0.000 2.450 121 G HA2 -0.256 3.705 3.960 0.001 0.000 0.220 121 G HA3 -0.256 3.705 3.960 0.001 0.000 0.220 121 G C 1.698 176.397 174.900 -0.334 0.000 1.130 121 G CA 0.390 45.397 45.100 -0.155 0.000 0.760 121 G HN 0.275 nan 8.290 nan 0.000 0.557 122 R N -0.321 119.994 120.500 -0.308 0.000 2.285 122 R HA 0.032 4.373 4.340 0.001 0.000 0.213 122 R C 1.860 177.852 176.300 -0.513 0.000 1.068 122 R CA 1.004 56.863 56.100 -0.402 0.000 1.004 122 R CB 0.023 30.194 30.300 -0.215 0.000 0.873 122 R HN 0.459 nan 8.270 nan 0.000 0.467 123 V N -3.476 116.221 119.914 -0.362 0.000 3.121 123 V HA 0.248 4.368 4.120 0.001 0.000 0.344 123 V C -0.274 175.818 176.094 -0.004 0.000 1.390 123 V CA -0.448 61.752 62.300 -0.168 0.000 1.177 123 V CB -0.735 31.060 31.823 -0.046 0.000 1.163 123 V HN 0.225 nan 8.190 nan 0.000 0.484 124 F N -1.206 118.769 119.950 0.041 0.000 3.074 124 F HA -0.157 4.370 4.527 0.001 0.000 0.289 124 F C 0.320 176.169 175.800 0.082 0.000 0.863 124 F CA 0.565 58.628 58.000 0.105 0.000 1.121 124 F CB -1.317 37.761 39.000 0.131 0.000 1.169 124 F HN 0.352 nan 8.300 nan 0.000 0.570 125 L N 2.132 123.398 121.223 0.071 0.000 2.272 125 L HA 0.609 4.950 4.340 0.001 0.000 0.289 125 L C 0.366 177.256 176.870 0.033 0.000 1.032 125 L CA 0.314 55.158 54.840 0.007 0.000 0.810 125 L CB 1.269 43.304 42.059 -0.040 0.000 1.205 125 L HN 0.261 nan 8.230 nan 0.000 0.422 126 T N 0.607 115.183 114.554 0.037 0.000 2.888 126 T HA 0.487 4.838 4.350 0.001 0.000 0.284 126 T C 0.633 175.378 174.700 0.074 0.000 1.017 126 T CA -0.229 61.927 62.100 0.093 0.000 1.022 126 T CB 1.520 70.510 68.868 0.204 0.000 1.013 126 T HN 0.619 nan 8.240 nan 0.000 0.465 127 S N -0.071 115.718 115.700 0.148 0.000 2.650 127 S HA 0.305 4.776 4.470 0.001 0.000 0.240 127 S C -0.239 174.559 174.600 0.329 0.000 1.007 127 S CA -0.409 57.903 58.200 0.186 0.000 0.984 127 S CB -0.462 62.859 63.200 0.202 0.000 0.910 127 S HN 0.858 nan 8.310 nan 0.000 0.509 128 H N 0.639 119.784 119.070 0.125 0.000 3.029 128 H HA 0.501 5.058 4.556 0.001 0.000 0.358 128 H C -0.241 175.143 175.328 0.092 0.000 1.129 128 H CA -0.460 55.648 56.048 0.100 0.000 1.230 128 H CB 1.649 31.524 29.762 0.189 0.000 1.827 128 H HN -0.109 nan 8.280 nan 0.000 0.530 129 Q N 1.222 121.010 119.800 -0.020 0.000 2.319 129 Q HA 0.142 4.483 4.340 0.001 0.000 0.202 129 Q C 0.347 176.365 176.000 0.030 0.000 0.896 129 Q CA 0.332 56.158 55.803 0.039 0.000 0.942 129 Q CB 0.643 29.392 28.738 0.019 0.000 1.083 129 Q HN 0.762 nan 8.270 nan 0.000 0.510 130 T N -4.994 109.567 114.554 0.013 0.000 2.888 130 T HA 0.696 5.046 4.350 0.001 0.000 0.288 130 T C 0.924 175.710 174.700 0.143 0.000 1.063 130 T CA -0.251 61.885 62.100 0.060 0.000 1.010 130 T CB 1.571 70.454 68.868 0.025 0.000 1.214 130 T HN -0.113 nan 8.240 nan 0.000 0.533 131 A N -0.126 122.760 122.820 0.111 0.000 2.070 131 A HA 0.429 4.749 4.320 0.001 0.000 0.220 131 A C 1.998 179.578 177.584 -0.008 0.000 1.159 131 A CA 1.328 53.404 52.037 0.065 0.000 0.656 131 A CB -1.577 17.493 19.000 0.117 0.000 0.800 131 A HN 2.417 nan 8.150 nan 0.000 0.453 132 G N -3.089 105.777 108.800 0.111 0.000 2.137 132 G HA2 -0.264 3.697 3.960 0.001 0.000 0.237 132 G HA3 -0.264 3.697 3.960 0.001 0.000 0.237 132 G C -0.149 174.694 174.900 -0.095 0.000 1.002 132 G CA -0.037 45.133 45.100 0.118 0.000 0.702 132 G HN 0.454 nan 8.290 nan 0.000 0.515 133 W N -0.411 120.892 121.300 0.006 0.000 2.210 133 W HA 0.595 5.255 4.660 0.001 0.000 0.330 133 W C 0.920 177.400 176.519 -0.064 0.000 1.334 133 W CA -0.308 57.016 57.345 -0.036 0.000 1.227 133 W CB 0.449 29.895 29.460 -0.022 0.000 1.178 133 W HN 0.127 nan 8.180 nan 0.000 0.560 134 I N 3.850 124.526 120.570 0.177 0.000 2.433 134 I HA 0.114 4.285 4.170 0.001 0.000 0.292 134 I C -0.293 175.884 176.117 0.100 0.000 1.001 134 I CA -1.147 60.140 61.300 -0.022 0.000 1.119 134 I CB 1.167 39.031 38.000 -0.227 0.000 1.289 134 I HN 0.193 nan 8.210 nan 0.000 0.438 135 D N 4.904 125.357 120.400 0.088 0.000 2.472 135 D HA 0.162 4.803 4.640 0.001 0.000 0.237 135 D C 0.356 176.759 176.300 0.173 0.000 1.141 135 D CA 0.202 54.282 54.000 0.132 0.000 0.875 135 D CB 0.919 41.804 40.800 0.141 0.000 1.192 135 D HN 0.615 nan 8.370 nan 0.000 0.450 136 A N 1.406 124.308 122.820 0.137 0.000 2.565 136 A HA 0.411 4.732 4.320 0.001 0.000 0.237 136 A C 1.549 179.214 177.584 0.135 0.000 1.053 136 A CA 0.669 52.785 52.037 0.132 0.000 0.755 136 A CB -0.239 18.814 19.000 0.087 0.000 0.980 136 A HN 0.938 nan 8.150 nan 0.000 0.506 137 G N 0.862 109.741 108.800 0.133 0.000 2.195 137 G HA2 -0.228 3.733 3.960 0.001 0.000 0.246 137 G HA3 -0.228 3.733 3.960 0.001 0.000 0.246 137 G C 0.189 175.171 174.900 0.137 0.000 0.984 137 G CA 0.304 45.467 45.100 0.105 0.000 0.633 137 G HN 1.632 nan 8.290 nan 0.000 0.525 138 F N 2.301 122.280 119.950 0.048 0.000 2.563 138 F HA 0.533 5.061 4.527 0.001 0.000 0.363 138 F C 0.578 176.370 175.800 -0.013 0.000 1.123 138 F CA 0.242 58.262 58.000 0.033 0.000 1.307 138 F CB 0.539 39.559 39.000 0.033 0.000 1.115 138 F HN 0.092 nan 8.300 nan 0.000 0.592 139 K N 4.588 124.369 120.400 -1.031 0.000 2.471 139 K HA 0.726 5.047 4.320 0.001 0.000 0.252 139 K C -0.544 175.300 176.600 -1.260 0.000 0.938 139 K CA -0.804 54.949 56.287 -0.890 0.000 0.796 139 K CB 1.804 34.116 32.500 -0.314 0.000 1.161 139 K HN 0.971 nan 8.250 nan 0.000 0.425 140 G N 1.871 110.017 108.800 -1.091 0.000 2.339 140 G HA2 0.043 4.004 3.960 0.001 0.000 0.302 140 G HA3 0.043 4.004 3.960 0.001 0.000 0.302 140 G C -1.504 173.385 174.900 -0.019 0.000 1.425 140 G CA -1.058 43.795 45.100 -0.411 0.000 0.899 140 G HN 0.340 nan 8.290 nan 0.000 0.619 141 K N -0.506 120.017 120.400 0.206 0.000 2.149 141 K HA 0.462 4.783 4.320 0.001 0.000 0.245 141 K C 0.152 176.871 176.600 0.197 0.000 1.024 141 K CA -0.420 55.983 56.287 0.193 0.000 0.899 141 K CB 0.672 33.258 32.500 0.144 0.000 1.038 141 K HN 0.276 nan 8.250 nan 0.000 0.496 142 I N 1.955 122.566 120.570 0.068 0.000 2.331 142 I HA 0.102 4.273 4.170 0.001 0.000 0.292 142 I C 0.306 176.358 176.117 -0.109 0.000 0.998 142 I CA -0.278 60.987 61.300 -0.059 0.000 1.267 142 I CB 0.868 38.739 38.000 -0.216 0.000 1.386 142 I HN 0.488 nan 8.210 nan 0.000 0.476 143 T N 7.567 122.071 114.554 -0.083 0.000 2.832 143 T HA 0.510 4.861 4.350 0.001 0.000 0.296 143 T C 0.279 174.907 174.700 -0.119 0.000 0.968 143 T CA -0.271 61.767 62.100 -0.104 0.000 1.107 143 T CB 0.725 69.545 68.868 -0.080 0.000 0.916 143 T HN 0.277 nan 8.240 nan 0.000 0.517 144 L N 3.443 124.582 121.223 -0.140 0.000 2.322 144 L HA 0.479 4.820 4.340 0.001 0.000 0.281 144 L C 0.088 176.915 176.870 -0.073 0.000 1.014 144 L CA -0.824 53.958 54.840 -0.096 0.000 0.815 144 L CB 1.591 43.582 42.059 -0.113 0.000 1.247 144 L HN 0.624 nan 8.230 nan 0.000 0.421 145 E N 4.468 124.637 120.200 -0.050 0.000 2.101 145 E HA 0.478 4.828 4.350 0.001 0.000 0.260 145 E C -0.966 175.631 176.600 -0.006 0.000 0.897 145 E CA -0.090 56.276 56.400 -0.056 0.000 0.744 145 E CB 1.605 31.237 29.700 -0.115 0.000 1.140 145 E HN 0.399 nan 8.360 nan 0.000 0.419 146 I N 3.334 123.898 120.570 -0.011 0.000 2.339 146 I HA 0.377 4.547 4.170 0.001 0.000 0.290 146 I C -0.769 175.290 176.117 -0.097 0.000 0.994 146 I CA -1.016 60.270 61.300 -0.022 0.000 1.191 146 I CB 1.303 39.315 38.000 0.019 0.000 1.343 146 I HN 0.209 nan 8.210 nan 0.000 0.458 147 V N 5.219 125.020 119.914 -0.188 0.000 2.733 147 V HA 0.614 4.735 4.120 0.001 0.000 0.306 147 V C -0.090 175.689 176.094 -0.526 0.000 1.084 147 V CA -0.717 61.343 62.300 -0.401 0.000 0.905 147 V CB 1.836 33.290 31.823 -0.615 0.000 1.010 147 V HN 0.790 nan 8.190 nan 0.000 0.424 148 A N 3.153 125.698 122.820 -0.459 0.000 2.301 148 A HA 0.834 5.155 4.320 0.001 0.000 0.312 148 A C -0.350 176.994 177.584 -0.400 0.000 1.182 148 A CA -0.106 51.719 52.037 -0.353 0.000 0.826 148 A CB 0.318 19.171 19.000 -0.245 0.000 1.134 148 A HN 0.724 nan 8.150 nan 0.000 0.501 149 F N 0.447 120.426 119.950 0.047 0.000 2.682 149 F HA 0.198 4.726 4.527 0.001 0.000 0.308 149 F C 1.140 176.921 175.800 -0.031 0.000 1.093 149 F CA 0.289 58.307 58.000 0.030 0.000 1.244 149 F CB 0.557 39.601 39.000 0.074 0.000 1.052 149 F HN 0.727 nan 8.300 nan 0.000 0.573 150 D N -1.372 119.099 120.400 0.118 0.000 3.093 150 D HA 0.165 4.806 4.640 0.001 0.000 0.206 150 D C 0.330 176.652 176.300 0.036 0.000 1.512 150 D CA 0.639 54.646 54.000 0.012 0.000 1.420 150 D CB 0.815 41.561 40.800 -0.089 0.000 1.166 150 D HN -0.330 nan 8.370 nan 0.000 0.285 151 K N 0.149 120.561 120.400 0.020 0.000 2.395 151 K HA 0.526 4.846 4.320 0.001 0.000 0.245 151 K C -2.668 173.822 176.600 -0.182 0.000 1.017 151 K CA -2.118 54.152 56.287 -0.027 0.000 0.852 151 K CB 1.138 33.660 32.500 0.035 0.000 1.311 151 K HN -0.024 nan 8.250 nan 0.000 0.452 152 P HA 0.116 nan 4.420 nan 0.000 0.268 152 P C -0.766 176.338 177.300 -0.328 0.000 1.205 152 P CA -0.266 62.573 63.100 -0.436 0.000 0.771 152 P CB 0.510 31.836 31.700 -0.624 0.000 0.858 153 V N 4.348 124.073 119.914 -0.314 0.000 2.656 153 V HA 0.368 4.489 4.120 0.001 0.000 0.307 153 V C 0.271 176.183 176.094 -0.304 0.000 1.051 153 V CA -0.660 61.489 62.300 -0.252 0.000 0.893 153 V CB 1.840 33.560 31.823 -0.171 0.000 0.999 153 V HN 0.380 nan 8.190 nan 0.000 0.426 154 I N 5.318 125.702 120.570 -0.311 0.000 2.371 154 I HA 0.370 4.541 4.170 0.001 0.000 0.290 154 I C -0.484 175.382 176.117 -0.418 0.000 1.028 154 I CA -0.052 61.005 61.300 -0.405 0.000 1.345 154 I CB 0.823 38.555 38.000 -0.447 0.000 1.407 154 I HN 0.335 nan 8.210 nan 0.000 0.501 155 L N 6.935 127.904 121.223 -0.425 0.000 2.346 155 L HA 0.491 4.832 4.340 0.001 0.000 0.274 155 L C -1.175 175.468 176.870 -0.380 0.000 1.007 155 L CA -0.844 53.824 54.840 -0.286 0.000 0.818 155 L CB 1.577 43.567 42.059 -0.116 0.000 1.284 155 L HN 0.400 nan 8.230 nan 0.000 0.424 156 Y N 1.108 121.420 120.300 0.019 0.000 2.352 156 Y HA 0.272 4.822 4.550 0.001 0.000 0.339 156 Y C 0.253 176.193 175.900 0.067 0.000 0.992 156 Y CA -0.978 57.145 58.100 0.038 0.000 1.100 156 Y CB 1.449 39.922 38.460 0.022 0.000 1.192 156 Y HN 0.444 nan 8.280 nan 0.000 0.458 157 K N 3.605 124.141 120.400 0.227 0.000 2.550 157 K HA -0.151 4.170 4.320 0.001 0.000 0.280 157 K C -0.011 176.677 176.600 0.146 0.000 0.987 157 K CA 0.624 57.017 56.287 0.176 0.000 1.048 157 K CB 0.085 32.680 32.500 0.158 0.000 0.879 157 K HN 0.930 nan 8.250 nan 0.000 0.491 158 N N 0.379 119.146 118.700 0.111 0.000 2.909 158 N HA -0.228 4.512 4.740 0.001 0.000 0.242 158 N C -0.683 174.875 175.510 0.081 0.000 0.975 158 N CA 1.680 54.788 53.050 0.096 0.000 0.921 158 N CB -1.376 37.167 38.487 0.094 0.000 1.112 158 N HN 0.906 nan 8.380 nan 0.000 0.581 159 Q N 0.625 120.477 119.800 0.088 0.000 2.373 159 Q HA 0.311 4.652 4.340 0.001 0.000 0.255 159 Q C -0.145 175.842 176.000 -0.022 0.000 0.980 159 Q CA -0.338 55.493 55.803 0.046 0.000 0.882 159 Q CB 0.842 29.645 28.738 0.110 0.000 1.249 159 Q HN 0.121 nan 8.270 nan 0.000 0.438 160 R N 1.539 121.969 120.500 -0.115 0.000 2.538 160 R HA 0.005 4.346 4.340 0.001 0.000 0.282 160 R C 0.159 176.398 176.300 -0.103 0.000 1.009 160 R CA 0.111 56.089 56.100 -0.202 0.000 1.063 160 R CB 0.241 30.347 30.300 -0.322 0.000 0.945 160 R HN 0.754 nan 8.270 nan 0.000 0.414 161 I N 0.497 121.024 120.570 -0.071 0.000 4.433 161 I HA 0.277 4.448 4.170 0.001 0.000 0.322 161 I C 0.554 176.668 176.117 -0.006 0.000 1.284 161 I CA 0.677 61.977 61.300 -0.001 0.000 1.269 161 I CB 1.075 39.110 38.000 0.058 0.000 1.219 161 I HN 0.735 nan 8.210 nan 0.000 0.436 162 G N -0.386 108.374 108.800 -0.065 0.000 2.489 162 G HA2 0.571 4.531 3.960 0.001 0.000 0.305 162 G HA3 0.571 4.531 3.960 0.001 0.000 0.305 162 G C -1.802 172.924 174.900 -0.289 0.000 1.311 162 G CA -0.538 44.408 45.100 -0.257 0.000 0.813 162 G HN 0.043 nan 8.290 nan 0.000 0.480 163 Q N -1.120 118.393 119.800 -0.479 0.000 2.416 163 Q HA 0.681 5.022 4.340 0.001 0.000 0.281 163 Q C -1.060 174.716 176.000 -0.374 0.000 1.067 163 Q CA -0.498 55.110 55.803 -0.325 0.000 0.809 163 Q CB 3.030 31.587 28.738 -0.303 0.000 1.418 163 Q HN 0.467 nan 8.270 nan 0.000 0.411 164 L N 2.162 123.246 121.223 -0.232 0.000 2.296 164 L HA 0.570 4.911 4.340 0.001 0.000 0.286 164 L C -0.958 175.555 176.870 -0.596 0.000 1.023 164 L CA -0.744 53.832 54.840 -0.440 0.000 0.812 164 L CB 0.952 42.739 42.059 -0.453 0.000 1.223 164 L HN 0.498 nan 8.230 nan 0.000 0.421 165 I N 3.414 123.605 120.570 -0.631 0.000 2.354 165 I HA 0.336 4.507 4.170 0.001 0.000 0.292 165 I C -0.520 175.301 176.117 -0.492 0.000 0.989 165 I CA 0.139 61.172 61.300 -0.445 0.000 1.188 165 I CB 0.969 38.769 38.000 -0.333 0.000 1.342 165 I HN 0.190 nan 8.210 nan 0.000 0.457 166 F N 3.929 123.870 119.950 -0.016 0.000 2.436 166 F HA 0.591 5.119 4.527 0.001 0.000 0.340 166 F C 0.560 176.385 175.800 0.043 0.000 1.113 166 F CA -0.389 57.617 58.000 0.010 0.000 1.022 166 F CB 1.528 40.493 39.000 -0.057 0.000 1.128 166 F HN 0.281 nan 8.300 nan 0.000 0.466 167 S N 2.808 118.680 115.700 0.286 0.000 2.500 167 S HA 0.384 4.855 4.470 0.001 0.000 0.301 167 S C -0.503 174.177 174.600 0.132 0.000 1.092 167 S CA -1.121 57.203 58.200 0.207 0.000 1.030 167 S CB 1.461 64.826 63.200 0.275 0.000 1.031 167 S HN 0.349 nan 8.310 nan 0.000 0.483 168 K N 2.221 122.664 120.400 0.073 0.000 2.382 168 K HA 0.253 4.574 4.320 0.001 0.000 0.275 168 K C -0.218 176.405 176.600 0.039 0.000 1.009 168 K CA -0.052 56.269 56.287 0.057 0.000 0.970 168 K CB 0.429 32.959 32.500 0.050 0.000 0.934 168 K HN 0.526 nan 8.250 nan 0.000 0.479 169 L N 3.094 124.340 121.223 0.038 0.000 2.418 169 L HA 0.044 4.385 4.340 0.001 0.000 0.265 169 L C 1.795 178.670 176.870 0.009 0.000 1.143 169 L CA -0.425 54.420 54.840 0.008 0.000 0.809 169 L CB 0.397 42.464 42.059 0.013 0.000 1.124 169 L HN 0.518 nan 8.230 nan 0.000 0.456 170 L N 1.056 122.274 121.223 -0.009 0.000 2.131 170 L HA -0.022 4.319 4.340 0.001 0.000 0.210 170 L C 0.586 177.457 176.870 0.001 0.000 1.092 170 L CA 1.450 56.286 54.840 -0.005 0.000 0.759 170 L CB 0.008 42.057 42.059 -0.016 0.000 0.903 170 L HN 0.617 nan 8.230 nan 0.000 0.435 171 S N -1.371 114.329 115.700 0.000 0.000 2.579 171 S HA 0.533 5.004 4.470 0.001 0.000 0.272 171 S C -2.732 171.870 174.600 0.005 0.000 1.141 171 S CA -0.958 57.243 58.200 0.002 0.000 0.843 171 S CB 1.818 65.015 63.200 -0.005 0.000 1.122 171 S HN -0.037 nan 8.310 nan 0.000 0.468 172 P HA 0.325 nan 4.420 nan 0.000 0.268 172 P C -0.969 176.331 177.300 0.000 0.000 1.204 172 P CA -0.152 62.952 63.100 0.005 0.000 0.768 172 P CB 0.189 31.888 31.700 -0.001 0.000 0.842 173 A N 2.457 125.279 122.820 0.004 0.000 2.316 173 A HA 0.227 4.547 4.320 0.001 0.000 0.284 173 A C 0.254 177.833 177.584 -0.008 0.000 1.115 173 A CA -0.440 51.597 52.037 0.001 0.000 0.812 173 A CB 0.041 19.048 19.000 0.012 0.000 1.064 173 A HN 0.532 nan 8.150 nan 0.000 0.489 174 D N 1.863 122.258 120.400 -0.009 0.000 2.339 174 D HA 0.166 4.807 4.640 0.001 0.000 0.256 174 D C 1.197 177.492 176.300 -0.009 0.000 1.214 174 D CA 0.038 54.027 54.000 -0.018 0.000 0.877 174 D CB 1.103 41.899 40.800 -0.007 0.000 1.111 174 D HN 0.349 nan 8.370 nan 0.000 0.478 175 V N 2.040 121.934 119.914 -0.034 0.000 3.573 175 V HA 0.339 4.460 4.120 0.001 0.000 0.270 175 V C 1.373 177.497 176.094 0.050 0.000 1.221 175 V CA 0.779 63.079 62.300 -0.001 0.000 1.163 175 V CB -0.219 31.584 31.823 -0.034 0.000 0.847 175 V HN 0.769 nan 8.190 nan 0.000 0.468 176 G N -0.147 108.679 108.800 0.043 0.000 2.316 176 G HA2 -0.173 3.788 3.960 0.001 0.000 0.203 176 G HA3 -0.173 3.788 3.960 0.001 0.000 0.203 176 G C -0.032 174.987 174.900 0.197 0.000 0.999 176 G CA 0.197 45.369 45.100 0.119 0.000 0.649 176 G HN 1.457 nan 8.290 nan 0.000 0.489 177 Y N 0.430 120.741 120.300 0.018 0.000 2.609 177 Y HA 0.761 5.312 4.550 0.001 0.000 0.336 177 Y C -0.375 175.532 175.900 0.011 0.000 1.129 177 Y CA -0.641 57.467 58.100 0.013 0.000 1.040 177 Y CB 1.060 39.527 38.460 0.012 0.000 1.310 177 Y HN 0.791 nan 8.280 nan 0.000 0.460 178 S N 1.161 116.831 115.700 -0.050 0.000 2.600 178 S HA 0.736 5.207 4.470 0.001 0.000 0.300 178 S C -1.297 173.363 174.600 0.099 0.000 1.087 178 S CA -0.748 57.378 58.200 -0.124 0.000 0.965 178 S CB 2.418 65.579 63.200 -0.065 0.000 1.089 178 S HN 0.950 nan 8.310 nan 0.000 0.496 179 E N 0.184 120.419 120.200 0.058 0.000 2.340 179 E HA 0.654 5.005 4.350 0.001 0.000 0.273 179 E C -1.327 175.303 176.600 0.050 0.000 0.891 179 E CA -0.770 55.701 56.400 0.118 0.000 0.757 179 E CB 1.878 31.699 29.700 0.203 0.000 1.231 179 E HN 0.705 nan 8.360 nan 0.000 0.439 180 R N 2.189 122.717 120.500 0.046 0.000 2.604 180 R HA 0.373 4.714 4.340 0.001 0.000 0.270 180 R C -0.976 175.338 176.300 0.024 0.000 1.052 180 R CA -0.628 55.487 56.100 0.025 0.000 0.902 180 R CB 1.566 31.878 30.300 0.020 0.000 1.233 180 R HN 0.381 nan 8.270 nan 0.000 0.455 181 K N 0.000 120.410 120.400 0.016 0.000 2.780 181 K HA 0.000 4.321 4.320 0.001 0.000 0.191 181 K CA 0.000 56.295 56.287 0.013 0.000 0.838 181 K CB 0.000 32.506 32.500 0.010 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543