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 1pkj_1_A 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 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 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 I N 2.662 123.267 120.570 0.058 0.000 2.395 2 I HA 0.241 4.411 4.170 0.000 0.000 0.289 2 I C -0.509 175.637 176.117 0.048 0.000 1.023 2 I CA -0.790 60.553 61.300 0.071 0.000 1.350 2 I CB 0.819 38.859 38.000 0.066 0.000 1.409 2 I HN 0.434 nan 8.210 nan 0.000 0.507 3 L N 6.341 127.593 121.223 0.048 0.000 2.455 3 L HA 0.072 4.412 4.340 0.000 0.000 0.272 3 L C 0.800 177.696 176.870 0.043 0.000 1.174 3 L CA 0.651 55.489 54.840 -0.003 0.000 0.869 3 L CB 0.538 42.540 42.059 -0.095 0.000 1.130 3 L HN 0.737 nan 8.230 nan 0.000 0.474 4 S N 1.316 117.034 115.700 0.031 0.000 2.686 4 S HA 0.189 4.659 4.470 0.000 0.000 0.270 4 S C 1.053 175.693 174.600 0.067 0.000 1.194 4 S CA -0.157 58.073 58.200 0.050 0.000 0.990 4 S CB 0.695 63.919 63.200 0.041 0.000 1.029 4 S HN 0.749 nan 8.310 nan 0.000 0.560 5 D N 0.669 121.117 120.400 0.080 0.000 2.133 5 D HA -0.254 4.386 4.640 0.000 0.000 0.195 5 D C 1.415 177.773 176.300 0.096 0.000 0.997 5 D CA 1.290 55.353 54.000 0.106 0.000 0.840 5 D CB -0.308 40.550 40.800 0.097 0.000 0.947 5 D HN 0.606 nan 8.370 nan 0.000 0.452 6 K N 0.404 120.848 120.400 0.072 0.000 2.097 6 K HA -0.109 4.212 4.320 0.000 0.000 0.206 6 K C 1.921 178.565 176.600 0.073 0.000 1.049 6 K CA 1.401 57.729 56.287 0.068 0.000 0.933 6 K CB 0.054 32.587 32.500 0.056 0.000 0.717 6 K HN 0.227 nan 8.250 nan 0.000 0.442 7 D N 0.895 121.328 120.400 0.055 0.000 2.123 7 D HA -0.091 4.549 4.640 0.000 0.000 0.200 7 D C 1.994 178.296 176.300 0.004 0.000 0.976 7 D CA 0.951 54.977 54.000 0.044 0.000 0.831 7 D CB -0.125 40.639 40.800 -0.060 0.000 0.974 7 D HN 0.172 nan 8.370 nan 0.000 0.469 8 I N 1.304 121.855 120.570 -0.032 0.000 2.163 8 I HA -0.241 3.929 4.170 0.000 0.000 0.243 8 I C 2.382 178.497 176.117 -0.002 0.000 1.085 8 I CA 0.643 61.901 61.300 -0.069 0.000 1.347 8 I CB -0.133 37.913 38.000 0.077 0.000 1.044 8 I HN -0.027 nan 8.210 nan 0.000 0.408 9 I N 0.677 121.290 120.570 0.072 0.000 2.163 9 I HA -0.299 3.871 4.170 0.000 0.000 0.243 9 I C 2.212 178.333 176.117 0.006 0.000 1.085 9 I CA 1.762 63.097 61.300 0.059 0.000 1.347 9 I CB -1.307 36.754 38.000 0.102 0.000 1.044 9 I HN 0.287 nan 8.210 nan 0.000 0.408 10 D N 0.145 120.584 120.400 0.065 0.000 2.097 10 D HA -0.214 4.426 4.640 0.000 0.000 0.195 10 D C 2.275 178.583 176.300 0.015 0.000 0.989 10 D CA 1.481 55.511 54.000 0.050 0.000 0.827 10 D CB -0.474 40.387 40.800 0.101 0.000 0.966 10 D HN 0.390 nan 8.370 nan 0.000 0.456 11 Y N 0.521 120.733 120.300 -0.147 0.000 2.274 11 Y HA -0.152 4.398 4.550 0.000 0.000 0.290 11 Y C 2.510 178.268 175.900 -0.237 0.000 1.145 11 Y CA 0.278 58.267 58.100 -0.185 0.000 1.203 11 Y CB -0.002 38.322 38.460 -0.226 0.000 0.984 11 Y HN -0.154 nan 8.280 nan 0.000 0.533 12 V N -1.061 118.761 119.914 -0.153 0.000 2.407 12 V HA -0.235 3.885 4.120 0.000 0.000 0.245 12 V C 2.107 178.027 176.094 -0.291 0.000 1.041 12 V CA 2.172 64.269 62.300 -0.338 0.000 1.040 12 V CB -0.823 30.581 31.823 -0.697 0.000 0.671 12 V HN 0.410 nan 8.190 nan 0.000 0.455 13 T N 0.849 115.269 114.554 -0.224 0.000 2.684 13 T HA -0.176 4.174 4.350 0.000 0.000 0.267 13 T C 1.864 176.482 174.700 -0.136 0.000 1.036 13 T CA 2.029 64.032 62.100 -0.162 0.000 1.148 13 T CB -0.328 68.478 68.868 -0.102 0.000 0.863 13 T HN 0.686 nan 8.240 nan 0.000 0.436 14 S N 0.384 115.999 115.700 -0.142 0.000 2.593 14 S HA 0.193 4.663 4.470 0.000 0.000 0.217 14 S C 0.714 175.234 174.600 -0.134 0.000 0.966 14 S CA -0.026 58.090 58.200 -0.138 0.000 0.914 14 S CB -0.343 62.754 63.200 -0.173 0.000 0.776 14 S HN 0.544 nan 8.310 nan 0.000 0.523 15 K N 0.100 120.417 120.400 -0.137 0.000 3.281 15 K HA -0.206 4.114 4.320 0.000 0.000 0.295 15 K C 0.998 177.538 176.600 -0.100 0.000 1.233 15 K CA 0.835 57.055 56.287 -0.112 0.000 0.866 15 K CB -1.360 31.091 32.500 -0.082 0.000 1.265 15 K HN 0.458 nan 8.250 nan 0.000 0.482 16 R N 0.321 120.744 120.500 -0.130 0.000 2.092 16 R HA 0.082 4.423 4.340 0.000 0.000 0.231 16 R C 0.944 177.229 176.300 -0.024 0.000 1.119 16 R CA 0.963 56.995 56.100 -0.112 0.000 0.970 16 R CB 0.082 30.216 30.300 -0.277 0.000 0.864 16 R HN 0.221 nan 8.270 nan 0.000 0.440 17 I N 1.722 122.270 120.570 -0.036 0.000 2.389 17 I HA 0.225 4.396 4.170 0.000 0.000 0.288 17 I C -0.515 175.535 176.117 -0.112 0.000 0.999 17 I CA -0.782 60.472 61.300 -0.076 0.000 1.129 17 I CB 2.041 39.910 38.000 -0.218 0.000 1.288 17 I HN -0.082 nan 8.210 nan 0.000 0.444 18 I N 7.326 127.861 120.570 -0.059 0.000 2.396 18 I HA 0.430 4.600 4.170 0.000 0.000 0.292 18 I C -0.016 176.092 176.117 -0.014 0.000 0.999 18 I CA -0.372 60.910 61.300 -0.030 0.000 1.310 18 I CB 1.319 39.352 38.000 0.055 0.000 1.404 18 I HN 0.423 nan 8.210 nan 0.000 0.496 19 I N 6.463 127.034 120.570 0.002 0.000 2.529 19 I HA 0.283 4.453 4.170 0.000 0.000 0.284 19 I C -0.646 175.576 176.117 0.175 0.000 1.088 19 I CA -0.592 60.751 61.300 0.072 0.000 1.062 19 I CB 1.603 39.584 38.000 -0.031 0.000 1.218 19 I HN 0.413 nan 8.210 nan 0.000 0.442 20 K N 7.469 128.017 120.400 0.246 0.000 2.541 20 K HA 0.482 4.802 4.320 0.000 0.000 0.250 20 K C -2.745 173.992 176.600 0.227 0.000 0.950 20 K CA -1.566 54.859 56.287 0.231 0.000 0.805 20 K CB 2.699 35.321 32.500 0.204 0.000 1.166 20 K HN 0.212 nan 8.250 nan 0.000 0.430 21 P HA 0.140 nan 4.420 nan 0.000 0.276 21 P C -1.079 176.372 177.300 0.253 0.000 1.244 21 P CA -0.421 62.785 63.100 0.177 0.000 0.801 21 P CB 0.691 32.459 31.700 0.114 0.000 1.006 22 F N 2.032 122.020 119.950 0.064 0.000 2.458 22 F HA 0.423 4.950 4.527 0.000 0.000 0.336 22 F C -0.306 175.510 175.800 0.025 0.000 1.114 22 F CA -0.580 57.464 58.000 0.073 0.000 0.987 22 F CB 1.270 40.269 39.000 -0.002 0.000 1.130 22 F HN 0.150 nan 8.300 nan 0.000 0.458 23 N N 6.501 124.718 118.700 -0.806 0.000 2.524 23 N HA 0.107 4.847 4.740 0.000 0.000 0.261 23 N C 0.403 175.272 175.510 -1.068 0.000 0.998 23 N CA -0.418 52.070 53.050 -0.937 0.000 0.915 23 N CB 2.037 39.666 38.487 -1.431 0.000 1.187 23 N HN 0.779 nan 8.380 nan 0.000 0.507 24 K N 1.235 121.123 120.400 -0.854 0.000 2.211 24 K HA -0.166 4.154 4.320 0.000 0.000 0.204 24 K C 0.674 177.178 176.600 -0.160 0.000 1.047 24 K CA 1.616 57.667 56.287 -0.392 0.000 0.935 24 K CB 0.254 32.745 32.500 -0.014 0.000 0.728 24 K HN 0.491 nan 8.250 nan 0.000 0.452 25 D N -0.752 119.524 120.400 -0.206 0.000 2.349 25 D HA -0.129 4.511 4.640 0.000 0.000 0.224 25 D C 0.853 177.225 176.300 0.120 0.000 1.029 25 D CA 0.326 54.298 54.000 -0.045 0.000 0.879 25 D CB -0.162 40.610 40.800 -0.046 0.000 0.906 25 D HN 0.130 nan 8.370 nan 0.000 0.528 26 F N 0.746 120.549 119.950 -0.245 0.000 2.765 26 F HA 0.191 4.718 4.527 0.000 0.000 0.302 26 F C 0.705 176.294 175.800 -0.352 0.000 1.111 26 F CA -1.040 56.705 58.000 -0.426 0.000 1.359 26 F CB -0.131 38.370 39.000 -0.831 0.000 1.097 26 F HN -0.210 nan 8.300 nan 0.000 0.577 27 V N 0.907 120.903 119.914 0.135 0.000 2.427 27 V HA 0.463 4.583 4.120 0.000 0.000 0.268 27 V C 0.884 177.052 176.094 0.123 0.000 1.046 27 V CA -0.375 62.075 62.300 0.250 0.000 0.970 27 V CB 0.247 32.266 31.823 0.326 0.000 1.001 27 V HN 0.223 nan 8.190 nan 0.000 0.476 28 G N 5.304 114.159 108.800 0.091 0.000 2.557 28 G HA2 0.481 4.441 3.960 0.000 0.000 0.302 28 G HA3 0.481 4.441 3.960 0.000 0.000 0.302 28 G C -1.725 173.210 174.900 0.058 0.000 1.311 28 G CA -1.171 43.953 45.100 0.040 0.000 1.030 28 G HN 0.541 nan 8.290 nan 0.000 0.509 29 P HA -0.083 nan 4.420 nan 0.000 0.216 29 P C 1.050 178.377 177.300 0.045 0.000 1.154 29 P CA 1.961 65.080 63.100 0.032 0.000 0.865 29 P CB 0.058 31.765 31.700 0.011 0.000 0.789 30 C N -4.384 114.940 119.300 0.041 0.000 3.482 30 C HA 0.710 5.170 4.460 0.000 0.000 0.299 30 C C 0.084 175.110 174.990 0.060 0.000 2.619 30 C CA -0.469 58.582 59.018 0.055 0.000 1.533 30 C CB -0.940 26.818 27.740 0.030 0.000 3.079 30 C HN 0.228 nan 8.230 nan 0.000 0.433 31 S N -0.752 115.002 115.700 0.090 0.000 2.661 31 S HA 0.740 5.210 4.470 0.000 0.000 0.268 31 S C -1.758 172.968 174.600 0.211 0.000 1.162 31 S CA -0.510 57.742 58.200 0.086 0.000 0.817 31 S CB 1.622 64.786 63.200 -0.060 0.000 1.141 31 S HN 0.866 nan 8.310 nan 0.000 0.477 32 Y N 1.296 121.648 120.300 0.088 0.000 2.346 32 Y HA 0.497 5.047 4.550 0.000 0.000 0.332 32 Y C -1.277 174.652 175.900 0.050 0.000 0.985 32 Y CA -0.641 57.562 58.100 0.172 0.000 1.112 32 Y CB 1.332 40.025 38.460 0.388 0.000 1.170 32 Y HN 0.754 nan 8.280 nan 0.000 0.447 33 D N 5.133 125.181 120.400 -0.586 0.000 2.382 33 D HA 0.341 4.981 4.640 0.000 0.000 0.245 33 D C -0.267 175.733 176.300 -0.501 0.000 1.120 33 D CA 0.349 54.017 54.000 -0.553 0.000 0.890 33 D CB 1.669 42.023 40.800 -0.743 0.000 1.201 33 D HN 0.408 nan 8.370 nan 0.000 0.433 34 V N -0.991 118.799 119.914 -0.207 0.000 2.960 34 V HA 0.822 4.942 4.120 0.000 0.000 0.315 34 V C 0.140 176.196 176.094 -0.063 0.000 1.087 34 V CA -0.894 61.413 62.300 0.011 0.000 0.982 34 V CB 1.732 33.668 31.823 0.188 0.000 1.039 34 V HN 0.637 nan 8.190 nan 0.000 0.437 35 T N 0.515 115.088 114.554 0.031 0.000 2.932 35 T HA 0.705 5.055 4.350 0.000 0.000 0.289 35 T C -0.576 174.145 174.700 0.035 0.000 1.039 35 T CA -0.666 61.443 62.100 0.016 0.000 1.024 35 T CB 1.663 70.575 68.868 0.072 0.000 1.090 35 T HN 0.980 nan 8.240 nan 0.000 0.496 36 L N 2.697 123.938 121.223 0.030 0.000 2.361 36 L HA 0.575 4.915 4.340 0.000 0.000 0.278 36 L C 0.829 177.689 176.870 -0.016 0.000 1.113 36 L CA 0.341 55.188 54.840 0.011 0.000 0.849 36 L CB -0.119 41.985 42.059 0.076 0.000 1.155 36 L HN 1.016 nan 8.230 nan 0.000 0.452 37 G N 2.897 111.626 108.800 -0.119 0.000 2.634 37 G HA2 0.203 4.163 3.960 0.000 0.000 0.255 37 G HA3 0.203 4.163 3.960 0.000 0.000 0.255 37 G C 0.234 175.017 174.900 -0.194 0.000 1.205 37 G CA 0.215 45.230 45.100 -0.142 0.000 0.884 37 G HN 0.845 nan 8.290 nan 0.000 0.549 38 D N -1.413 118.926 120.400 -0.101 0.000 2.339 38 D HA 0.019 4.659 4.640 0.000 0.000 0.217 38 D C 0.359 176.643 176.300 -0.026 0.000 1.050 38 D CA 0.150 54.163 54.000 0.022 0.000 0.856 38 D CB 0.204 41.046 40.800 0.070 0.000 0.922 38 D HN 0.467 nan 8.370 nan 0.000 0.518 39 E N -0.081 119.954 120.200 -0.275 0.000 2.166 39 E HA 0.448 4.798 4.350 0.000 0.000 0.275 39 E C -0.917 175.376 176.600 -0.511 0.000 0.941 39 E CA -0.633 55.634 56.400 -0.221 0.000 0.784 39 E CB 1.318 30.927 29.700 -0.151 0.000 1.115 39 E HN 0.023 nan 8.360 nan 0.000 0.399 40 F N 1.626 121.488 119.950 -0.147 0.000 2.593 40 F HA 0.548 5.075 4.527 0.000 0.000 0.320 40 F C 0.022 175.726 175.800 -0.161 0.000 1.060 40 F CA -0.851 57.052 58.000 -0.161 0.000 0.940 40 F CB 1.343 40.237 39.000 -0.177 0.000 1.268 40 F HN 0.237 nan 8.300 nan 0.000 0.475 41 I N 3.050 123.607 120.570 -0.022 0.000 2.498 41 I HA 0.466 4.636 4.170 0.000 0.000 0.290 41 I C -1.073 174.939 176.117 -0.175 0.000 1.032 41 I CA -0.542 60.683 61.300 -0.125 0.000 1.073 41 I CB 2.094 39.894 38.000 -0.333 0.000 1.251 41 I HN 0.379 nan 8.210 nan 0.000 0.426 42 I N 5.968 126.483 120.570 -0.090 0.000 2.418 42 I HA 0.307 4.477 4.170 0.000 0.000 0.287 42 I C -0.826 175.302 176.117 0.018 0.000 1.008 42 I CA -0.739 60.526 61.300 -0.058 0.000 1.104 42 I CB 1.344 39.366 38.000 0.036 0.000 1.264 42 I HN 0.344 nan 8.210 nan 0.000 0.438 43 Y N 3.540 123.925 120.300 0.142 0.000 2.379 43 Y HA 0.137 4.687 4.550 0.000 0.000 0.337 43 Y C 0.543 176.564 175.900 0.202 0.000 1.238 43 Y CA -0.063 58.151 58.100 0.190 0.000 1.405 43 Y CB 0.349 38.913 38.460 0.174 0.000 1.310 43 Y HN 0.456 nan 8.280 nan 0.000 0.569 44 D N 1.602 122.232 120.400 0.384 0.000 2.552 44 D HA 0.221 4.861 4.640 0.000 0.000 0.285 44 D C -1.647 174.772 176.300 0.198 0.000 1.206 44 D CA -0.238 53.902 54.000 0.233 0.000 0.826 44 D CB -0.085 40.805 40.800 0.149 0.000 1.179 44 D HN 0.433 nan 8.370 nan 0.000 0.508 45 D N 0.278 120.806 120.400 0.213 0.000 2.661 45 D HA 0.061 4.701 4.640 0.000 0.000 0.228 45 D C 0.767 177.068 176.300 0.002 0.000 1.183 45 D CA -0.426 53.648 54.000 0.123 0.000 0.844 45 D CB 2.163 43.071 40.800 0.180 0.000 1.555 45 D HN 0.273 nan 8.370 nan 0.000 0.453 46 E N 0.537 120.719 120.200 -0.029 0.000 2.051 46 E HA -0.086 4.264 4.350 0.000 0.000 0.192 46 E C 0.563 177.052 176.600 -0.185 0.000 0.991 46 E CA 1.053 57.405 56.400 -0.079 0.000 0.799 46 E CB 0.445 30.119 29.700 -0.043 0.000 0.748 46 E HN 0.289 nan 8.360 nan 0.000 0.449 47 V N -2.181 117.619 119.914 -0.191 0.000 3.130 47 V HA 0.429 4.549 4.120 0.000 0.000 0.310 47 V C -1.528 174.439 176.094 -0.211 0.000 1.158 47 V CA -1.189 60.944 62.300 -0.279 0.000 1.029 47 V CB 1.306 33.051 31.823 -0.130 0.000 1.057 47 V HN 0.005 nan 8.190 nan 0.000 0.436 48 Y N 1.359 121.618 120.300 -0.068 0.000 2.385 48 Y HA 0.696 5.246 4.550 0.000 0.000 0.341 48 Y C -0.137 175.718 175.900 -0.075 0.000 0.965 48 Y CA -1.085 56.949 58.100 -0.109 0.000 1.180 48 Y CB 1.026 39.385 38.460 -0.169 0.000 1.139 48 Y HN 0.897 nan 8.280 nan 0.000 0.502 49 D N 3.601 124.062 120.400 0.101 0.000 2.453 49 D HA 0.245 4.886 4.640 0.000 0.000 0.238 49 D C 0.549 176.866 176.300 0.029 0.000 1.088 49 D CA -0.267 53.763 54.000 0.049 0.000 0.854 49 D CB 0.925 41.746 40.800 0.034 0.000 1.076 49 D HN 0.556 nan 8.370 nan 0.000 0.533 50 L N 2.415 123.647 121.223 0.015 0.000 2.447 50 L HA -0.150 4.190 4.340 0.000 0.000 0.225 50 L C 2.102 178.977 176.870 0.007 0.000 1.148 50 L CA 1.108 55.947 54.840 -0.002 0.000 0.808 50 L CB -0.363 41.694 42.059 -0.004 0.000 0.928 50 L HN 0.427 nan 8.230 nan 0.000 0.448 51 S N -1.651 114.057 115.700 0.014 0.000 2.481 51 S HA 0.002 4.472 4.470 0.000 0.000 0.231 51 S C 0.883 175.495 174.600 0.019 0.000 0.996 51 S CA 0.221 58.430 58.200 0.016 0.000 0.942 51 S CB 0.042 63.251 63.200 0.015 0.000 0.768 51 S HN 0.249 nan 8.310 nan 0.000 0.520 52 K N 1.073 121.487 120.400 0.022 0.000 2.258 52 K HA 0.400 4.720 4.320 0.000 0.000 0.236 52 K C -0.777 175.845 176.600 0.037 0.000 1.008 52 K CA -0.621 55.684 56.287 0.030 0.000 0.869 52 K CB 1.193 33.715 32.500 0.035 0.000 1.171 52 K HN 0.231 nan 8.250 nan 0.000 0.447 53 E N 2.170 122.402 120.200 0.053 0.000 2.130 53 E HA 0.162 4.512 4.350 0.000 0.000 0.284 53 E C -0.574 176.090 176.600 0.107 0.000 1.018 53 E CA -0.358 56.090 56.400 0.080 0.000 0.817 53 E CB 0.483 30.237 29.700 0.090 0.000 1.078 53 E HN 0.327 nan 8.360 nan 0.000 0.396 54 L N 3.998 125.293 121.223 0.120 0.000 2.456 54 L HA 0.121 4.461 4.340 0.000 0.000 0.272 54 L C 0.372 177.424 176.870 0.304 0.000 1.189 54 L CA -0.084 54.849 54.840 0.156 0.000 0.846 54 L CB 0.297 42.356 42.059 -0.001 0.000 1.111 54 L HN 0.558 nan 8.230 nan 0.000 0.475 55 N N 1.400 120.245 118.700 0.242 0.000 2.530 55 N HA 0.428 5.168 4.740 0.000 0.000 0.273 55 N C -1.091 174.604 175.510 0.310 0.000 1.173 55 N CA -0.152 53.000 53.050 0.170 0.000 0.967 55 N CB 0.739 39.280 38.487 0.091 0.000 1.109 55 N HN 0.431 nan 8.380 nan 0.000 0.453 56 Y N -1.615 118.763 120.300 0.130 0.000 2.705 56 Y HA 0.688 5.238 4.550 0.000 0.000 0.332 56 Y C -1.621 174.301 175.900 0.037 0.000 1.221 56 Y CA -1.440 56.712 58.100 0.087 0.000 1.059 56 Y CB 1.004 39.471 38.460 0.012 0.000 1.298 56 Y HN 0.114 nan 8.280 nan 0.000 0.459 57 K N 0.899 121.411 120.400 0.187 0.000 2.378 57 K HA 0.556 4.876 4.320 0.000 0.000 0.252 57 K C -1.370 175.339 176.600 0.182 0.000 0.931 57 K CA -0.842 55.506 56.287 0.102 0.000 0.794 57 K CB 2.107 34.653 32.500 0.076 0.000 1.181 57 K HN 0.631 nan 8.250 nan 0.000 0.425 58 R N 2.680 123.266 120.500 0.142 0.000 2.265 58 R HA 0.487 4.827 4.340 0.000 0.000 0.328 58 R C -0.194 176.129 176.300 0.038 0.000 0.969 58 R CA -0.558 55.608 56.100 0.110 0.000 0.832 58 R CB 0.396 30.774 30.300 0.130 0.000 1.139 58 R HN 0.696 nan 8.270 nan 0.000 0.457 59 I N -1.171 119.389 120.570 -0.018 0.000 2.648 59 I HA 0.571 4.741 4.170 0.000 0.000 0.304 59 I C -0.790 175.249 176.117 -0.129 0.000 1.009 59 I CA -0.899 60.316 61.300 -0.141 0.000 1.114 59 I CB 2.075 39.821 38.000 -0.423 0.000 1.293 59 I HN 0.369 nan 8.210 nan 0.000 0.449 60 K N 6.868 127.175 120.400 -0.154 0.000 2.579 60 K HA 0.504 4.824 4.320 0.000 0.000 0.250 60 K C -0.844 175.725 176.600 -0.052 0.000 0.952 60 K CA -0.715 55.544 56.287 -0.047 0.000 0.857 60 K CB 1.581 34.086 32.500 0.009 0.000 1.123 60 K HN 0.845 nan 8.250 nan 0.000 0.433 61 I N 1.201 121.762 120.570 -0.015 0.000 2.662 61 I HA 0.218 4.388 4.170 0.000 0.000 0.291 61 I C 0.526 176.708 176.117 0.109 0.000 1.046 61 I CA -0.495 60.840 61.300 0.057 0.000 1.361 61 I CB 1.374 39.394 38.000 0.033 0.000 1.429 61 I HN 0.621 nan 8.210 nan 0.000 0.558 62 K N 2.533 123.010 120.400 0.129 0.000 2.137 62 K HA 0.004 4.324 4.320 0.000 0.000 0.202 62 K C 0.912 177.572 176.600 0.101 0.000 1.052 62 K CA 1.474 57.823 56.287 0.104 0.000 0.961 62 K CB -0.050 32.508 32.500 0.096 0.000 0.741 62 K HN 0.810 nan 8.250 nan 0.000 0.452 63 N N -0.820 117.943 118.700 0.104 0.000 2.182 63 N HA -0.049 4.691 4.740 0.000 0.000 0.262 63 N C -0.849 174.723 175.510 0.104 0.000 1.063 63 N CA 0.351 53.474 53.050 0.122 0.000 0.787 63 N CB 1.075 39.641 38.487 0.132 0.000 1.699 63 N HN 0.068 nan 8.380 nan 0.000 0.616 64 S N -0.421 115.287 115.700 0.013 0.000 2.638 64 S HA 0.649 5.119 4.470 0.000 0.000 0.274 64 S C -1.165 173.333 174.600 -0.170 0.000 1.157 64 S CA -0.809 57.294 58.200 -0.160 0.000 0.826 64 S CB 1.849 64.815 63.200 -0.389 0.000 1.139 64 S HN 0.207 nan 8.310 nan 0.000 0.474 65 I N 0.636 121.031 120.570 -0.291 0.000 2.827 65 I HA 0.607 4.777 4.170 0.000 0.000 0.298 65 I C -2.201 173.718 176.117 -0.330 0.000 1.235 65 I CA -1.275 59.850 61.300 -0.292 0.000 1.021 65 I CB 1.981 39.694 38.000 -0.478 0.000 1.259 65 I HN 0.774 nan 8.210 nan 0.000 0.427 66 L N 8.206 129.254 121.223 -0.291 0.000 2.280 66 L HA 0.530 4.870 4.340 0.000 0.000 0.287 66 L C -1.209 175.454 176.870 -0.345 0.000 1.023 66 L CA -0.326 54.299 54.840 -0.358 0.000 0.819 66 L CB 1.408 43.219 42.059 -0.414 0.000 1.212 66 L HN 0.346 nan 8.230 nan 0.000 0.420 67 V N 5.064 124.774 119.914 -0.340 0.000 2.364 67 V HA 0.333 4.453 4.120 0.000 0.000 0.272 67 V C -0.005 175.883 176.094 -0.344 0.000 1.036 67 V CA -0.493 61.630 62.300 -0.296 0.000 0.880 67 V CB 0.772 32.450 31.823 -0.241 0.000 0.991 67 V HN 0.866 nan 8.190 nan 0.000 0.460 68 C N 6.889 125.975 119.300 -0.356 0.000 2.364 68 C HA 0.535 4.995 4.460 0.000 0.000 0.356 68 C C -2.055 172.781 174.990 -0.256 0.000 1.201 68 C CA -1.444 57.292 59.018 -0.470 0.000 2.227 68 C CB 1.054 28.395 27.740 -0.665 0.000 2.387 68 C HN 0.582 nan 8.230 nan 0.000 0.546 69 P HA 0.134 nan 4.420 nan 0.000 0.270 69 P C -0.248 177.080 177.300 0.045 0.000 1.223 69 P CA -0.340 62.731 63.100 -0.048 0.000 0.785 69 P CB 0.337 32.065 31.700 0.047 0.000 0.923 70 L N 2.751 123.998 121.223 0.040 0.000 2.499 70 L HA 0.040 4.380 4.340 0.000 0.000 0.281 70 L C 0.689 177.625 176.870 0.110 0.000 1.234 70 L CA 0.736 55.619 54.840 0.072 0.000 0.839 70 L CB -0.787 41.313 42.059 0.068 0.000 1.104 70 L HN 0.459 nan 8.230 nan 0.000 0.500 71 N N 2.366 121.128 118.700 0.102 0.000 2.741 71 N HA -0.335 4.405 4.740 0.000 0.000 0.250 71 N C 0.454 176.030 175.510 0.111 0.000 1.115 71 N CA 1.405 54.507 53.050 0.087 0.000 0.724 71 N CB -1.768 36.754 38.487 0.058 0.000 1.090 71 N HN 0.817 nan 8.380 nan 0.000 0.558 72 Y N 1.111 121.430 120.300 0.032 0.000 2.516 72 Y HA 0.048 4.598 4.550 0.000 0.000 0.291 72 Y C 0.312 176.247 175.900 0.058 0.000 1.131 72 Y CA 1.235 59.364 58.100 0.048 0.000 1.281 72 Y CB 0.088 38.579 38.460 0.053 0.000 1.013 72 Y HN 0.242 nan 8.280 nan 0.000 0.554 73 N N 0.814 119.586 118.700 0.120 0.000 2.573 73 N HA -0.215 4.525 4.740 0.000 0.000 0.275 73 N C -1.519 174.059 175.510 0.115 0.000 1.208 73 N CA 0.140 53.228 53.050 0.063 0.000 0.688 73 N CB -1.363 37.109 38.487 -0.025 0.000 0.882 73 N HN 0.204 nan 8.380 nan 0.000 0.548 74 L N 1.925 123.257 121.223 0.181 0.000 2.282 74 L HA 0.255 4.595 4.340 0.000 0.000 0.287 74 L C 1.257 178.198 176.870 0.119 0.000 1.075 74 L CA -0.331 54.635 54.840 0.209 0.000 0.839 74 L CB 0.413 42.612 42.059 0.234 0.000 1.219 74 L HN 0.327 nan 8.230 nan 0.000 0.434 75 T N -1.974 112.630 114.554 0.083 0.000 2.902 75 T HA 0.231 4.581 4.350 0.000 0.000 0.280 75 T C 0.985 175.713 174.700 0.046 0.000 0.992 75 T CA -0.813 61.313 62.100 0.044 0.000 1.015 75 T CB 1.636 70.510 68.868 0.011 0.000 1.044 75 T HN 0.555 nan 8.240 nan 0.000 0.520 76 E N 0.373 120.591 120.200 0.031 0.000 2.130 76 E HA -0.200 4.150 4.350 0.000 0.000 0.196 76 E C 2.038 178.651 176.600 0.022 0.000 0.998 76 E CA 1.407 57.823 56.400 0.026 0.000 0.806 76 E CB 0.032 29.740 29.700 0.014 0.000 0.738 76 E HN 0.640 nan 8.360 nan 0.000 0.459 77 E N 0.839 121.043 120.200 0.006 0.000 2.051 77 E HA -0.188 4.162 4.350 0.000 0.000 0.192 77 E C 1.974 178.568 176.600 -0.011 0.000 0.991 77 E CA 1.024 57.419 56.400 -0.009 0.000 0.799 77 E CB -0.186 29.492 29.700 -0.036 0.000 0.748 77 E HN 0.014 nan 8.360 nan 0.000 0.449 78 K N 0.985 121.368 120.400 -0.028 0.000 2.057 78 K HA -0.001 4.319 4.320 0.000 0.000 0.206 78 K C 2.153 178.765 176.600 0.021 0.000 1.050 78 K CA 0.627 56.866 56.287 -0.080 0.000 0.935 78 K CB -0.369 32.111 32.500 -0.033 0.000 0.715 78 K HN 0.061 nan 8.250 nan 0.000 0.439 79 I N 0.949 121.593 120.570 0.123 0.000 2.163 79 I HA -0.328 3.842 4.170 0.000 0.000 0.243 79 I C 1.783 177.985 176.117 0.142 0.000 1.085 79 I CA 1.197 62.610 61.300 0.188 0.000 1.347 79 I CB -0.369 37.703 38.000 0.119 0.000 1.044 79 I HN 0.250 nan 8.210 nan 0.000 0.408 80 N N 0.131 118.879 118.700 0.080 0.000 2.244 80 N HA -0.223 4.517 4.740 0.000 0.000 0.183 80 N C 1.789 177.338 175.510 0.064 0.000 1.016 80 N CA 1.227 54.309 53.050 0.053 0.000 0.866 80 N CB -0.294 38.211 38.487 0.031 0.000 0.980 80 N HN 0.456 nan 8.380 nan 0.000 0.430 81 Y N 0.615 120.872 120.300 -0.071 0.000 2.114 81 Y HA -0.155 4.395 4.550 0.000 0.000 0.284 81 Y C 2.089 177.978 175.900 -0.019 0.000 1.143 81 Y CA 1.588 59.615 58.100 -0.122 0.000 1.135 81 Y CB -0.673 37.624 38.460 -0.272 0.000 0.980 81 Y HN -0.087 nan 8.280 nan 0.000 0.499 82 F N 0.769 120.748 119.950 0.049 0.000 2.102 82 F HA -0.209 4.318 4.527 0.000 0.000 0.298 82 F C 2.363 178.171 175.800 0.013 0.000 1.105 82 F CA 1.477 59.508 58.000 0.052 0.000 1.239 82 F CB -0.279 38.818 39.000 0.161 0.000 0.991 82 F HN -0.050 nan 8.300 nan 0.000 0.474 83 K N 0.078 120.593 120.400 0.190 0.000 2.103 83 K HA -0.259 4.061 4.320 0.000 0.000 0.207 83 K C 1.874 178.481 176.600 0.012 0.000 1.048 83 K CA 1.869 58.202 56.287 0.077 0.000 0.930 83 K CB -0.288 32.230 32.500 0.029 0.000 0.716 83 K HN 0.347 nan 8.250 nan 0.000 0.444 84 E N 1.181 121.355 120.200 -0.044 0.000 2.086 84 E HA -0.144 4.206 4.350 0.000 0.000 0.190 84 E C 2.017 178.511 176.600 -0.176 0.000 0.975 84 E CA 0.818 57.163 56.400 -0.092 0.000 0.813 84 E CB 0.210 29.857 29.700 -0.088 0.000 0.768 84 E HN 0.120 nan 8.360 nan 0.000 0.457 85 K N -0.791 119.412 120.400 -0.328 0.000 2.155 85 K HA -0.118 4.202 4.320 0.000 0.000 0.203 85 K C 0.786 177.013 176.600 -0.622 0.000 1.052 85 K CA 1.162 57.111 56.287 -0.564 0.000 0.948 85 K CB 0.107 32.031 32.500 -0.960 0.000 0.728 85 K HN 0.200 nan 8.250 nan 0.000 0.448 86 Y N -0.504 119.753 120.300 -0.070 0.000 2.500 86 Y HA 0.208 4.758 4.550 0.000 0.000 0.246 86 Y C 0.033 175.915 175.900 -0.030 0.000 1.146 86 Y CA -0.359 57.719 58.100 -0.037 0.000 1.230 86 Y CB 0.416 38.850 38.460 -0.043 0.000 1.214 86 Y HN 0.126 nan 8.280 nan 0.000 0.526 87 N N 0.726 119.466 118.700 0.067 0.000 2.738 87 N HA -0.159 4.581 4.740 0.000 0.000 0.249 87 N C -1.003 174.533 175.510 0.043 0.000 1.047 87 N CA 0.725 53.801 53.050 0.044 0.000 0.707 87 N CB -1.166 37.347 38.487 0.043 0.000 0.937 87 N HN 0.142 nan 8.380 nan 0.000 0.545 88 V N -2.676 117.259 119.914 0.035 0.000 2.539 88 V HA 0.482 4.602 4.120 0.000 0.000 0.292 88 V C 1.295 177.388 176.094 -0.002 0.000 1.045 88 V CA -0.455 61.836 62.300 -0.015 0.000 0.945 88 V CB 1.879 33.664 31.823 -0.064 0.000 0.993 88 V HN 0.083 nan 8.190 nan 0.000 0.464 89 D N 1.257 121.670 120.400 0.022 0.000 2.183 89 D HA 0.016 4.656 4.640 0.000 0.000 0.203 89 D C -0.249 176.046 176.300 -0.009 0.000 0.969 89 D CA 2.050 56.085 54.000 0.059 0.000 0.842 89 D CB 0.147 41.062 40.800 0.192 0.000 0.957 89 D HN 0.668 nan 8.370 nan 0.000 0.484 90 Y N -0.826 119.421 120.300 -0.089 0.000 2.524 90 Y HA 0.378 4.928 4.550 0.000 0.000 0.347 90 Y C -0.467 175.359 175.900 -0.123 0.000 1.005 90 Y CA -0.953 57.089 58.100 -0.096 0.000 1.025 90 Y CB 2.339 40.719 38.460 -0.134 0.000 1.275 90 Y HN -0.423 nan 8.280 nan 0.000 0.460 91 V N 4.016 123.960 119.914 0.050 0.000 2.483 91 V HA 0.734 4.854 4.120 0.000 0.000 0.297 91 V C -0.786 175.314 176.094 0.010 0.000 1.027 91 V CA -0.798 61.500 62.300 -0.004 0.000 0.855 91 V CB 1.472 33.337 31.823 0.070 0.000 0.995 91 V HN 0.604 nan 8.190 nan 0.000 0.424 92 V N 2.132 122.009 119.914 -0.063 0.000 3.102 92 V HA 0.936 5.056 4.120 0.000 0.000 0.312 92 V C -0.799 175.252 176.094 -0.072 0.000 1.135 92 V CA -0.835 61.440 62.300 -0.041 0.000 1.022 92 V CB 2.180 33.962 31.823 -0.069 0.000 1.056 92 V HN 1.006 nan 8.190 nan 0.000 0.436 93 E N 1.089 121.276 120.200 -0.021 0.000 2.317 93 E HA 0.794 5.144 4.350 0.000 0.000 0.270 93 E C 0.097 176.697 176.600 0.000 0.000 0.885 93 E CA -0.282 56.108 56.400 -0.017 0.000 0.760 93 E CB 1.914 31.656 29.700 0.070 0.000 1.227 93 E HN 2.143 nan 8.360 nan 0.000 0.434 94 G N 1.251 110.040 108.800 -0.019 0.000 2.584 94 G HA2 -0.015 3.945 3.960 0.000 0.000 0.229 94 G HA3 -0.015 3.945 3.960 0.000 0.000 0.229 94 G C 0.248 175.135 174.900 -0.022 0.000 1.320 94 G CA -0.489 44.611 45.100 -0.000 0.000 0.891 94 G HN 1.063 nan 8.290 nan 0.000 0.573 95 G N -1.255 107.564 108.800 0.033 0.000 2.432 95 G HA2 0.640 4.601 3.960 0.000 0.000 0.257 95 G HA3 0.640 4.601 3.960 0.000 0.000 0.257 95 G C -0.313 174.603 174.900 0.027 0.000 1.238 95 G CA 0.771 45.889 45.100 0.031 0.000 0.838 95 G HN 1.862 nan 8.290 nan 0.000 0.547 96 V N 3.957 123.866 119.914 -0.010 0.000 2.808 96 V HA 0.563 4.683 4.120 0.000 0.000 0.308 96 V C -0.559 175.529 176.094 -0.011 0.000 1.099 96 V CA -0.987 61.303 62.300 -0.017 0.000 0.920 96 V CB 1.794 33.607 31.823 -0.016 0.000 1.014 96 V HN 0.649 nan 8.190 nan 0.000 0.425 97 L N 6.342 127.515 121.223 -0.083 0.000 2.312 97 L HA 0.839 5.179 4.340 0.000 0.000 0.281 97 L C 0.818 177.639 176.870 -0.081 0.000 1.070 97 L CA 0.288 55.055 54.840 -0.121 0.000 0.805 97 L CB 1.386 43.288 42.059 -0.263 0.000 1.174 97 L HN 0.834 nan 8.230 nan 0.000 0.434 98 G N 0.656 109.365 108.800 -0.152 0.000 3.105 98 G HA2 0.648 4.608 3.960 0.000 0.000 0.277 98 G HA3 0.648 4.608 3.960 0.000 0.000 0.277 98 G C -1.375 173.335 174.900 -0.317 0.000 1.375 98 G CA -0.288 44.585 45.100 -0.379 0.000 0.962 98 G HN 0.449 nan 8.290 nan 0.000 0.541 99 T N -1.233 113.106 114.554 -0.359 0.000 2.853 99 T HA 0.616 4.966 4.350 0.000 0.000 0.311 99 T C -0.064 174.533 174.700 -0.171 0.000 1.307 99 T CA 0.107 62.073 62.100 -0.223 0.000 1.019 99 T CB 1.283 70.040 68.868 -0.185 0.000 1.264 99 T HN 1.073 nan 8.240 nan 0.000 0.497 100 T N 1.371 115.867 114.554 -0.097 0.000 2.913 100 T HA 0.365 4.715 4.350 0.000 0.000 0.287 100 T C 1.134 175.844 174.700 0.016 0.000 1.008 100 T CA -0.463 61.622 62.100 -0.026 0.000 1.067 100 T CB 0.662 69.541 68.868 0.018 0.000 0.996 100 T HN 0.640 nan 8.240 nan 0.000 0.513 101 N N 0.225 118.959 118.700 0.056 0.000 2.331 101 N HA -0.008 4.732 4.740 0.000 0.000 0.180 101 N C -0.145 175.447 175.510 0.136 0.000 1.019 101 N CA 0.488 53.585 53.050 0.079 0.000 0.881 101 N CB 0.013 38.559 38.487 0.098 0.000 0.972 101 N HN 0.650 nan 8.380 nan 0.000 0.435 102 E N 0.395 120.702 120.200 0.179 0.000 2.344 102 E HA 0.027 4.377 4.350 0.000 0.000 0.270 102 E C -1.066 175.677 176.600 0.238 0.000 1.021 102 E CA -0.056 56.486 56.400 0.237 0.000 0.887 102 E CB 0.357 30.240 29.700 0.305 0.000 0.997 102 E HN 0.210 nan 8.360 nan 0.000 0.429 103 Y N 4.411 124.785 120.300 0.123 0.000 2.330 103 Y HA 0.490 5.040 4.550 0.000 0.000 0.336 103 Y C -0.561 175.412 175.900 0.122 0.000 1.036 103 Y CA -0.990 57.171 58.100 0.102 0.000 1.125 103 Y CB 0.510 39.003 38.460 0.055 0.000 1.194 103 Y HN 0.522 nan 8.280 nan 0.000 0.469 104 I N 1.931 122.225 120.570 -0.461 0.000 2.892 104 I HA 0.697 4.867 4.170 0.000 0.000 0.306 104 I C -1.482 174.366 176.117 -0.448 0.000 1.078 104 I CA -1.050 60.095 61.300 -0.259 0.000 1.032 104 I CB 2.656 40.704 38.000 0.079 0.000 1.229 104 I HN 0.598 nan 8.210 nan 0.000 0.435 105 E N 4.205 124.305 120.200 -0.165 0.000 2.260 105 E HA 0.548 4.898 4.350 0.000 0.000 0.266 105 E C -1.589 175.028 176.600 0.029 0.000 0.887 105 E CA -0.656 55.683 56.400 -0.101 0.000 0.777 105 E CB 2.854 32.525 29.700 -0.049 0.000 1.205 105 E HN 0.517 nan 8.360 nan 0.000 0.414 106 L N 4.845 126.126 121.223 0.096 0.000 2.317 106 L HA 0.523 4.863 4.340 0.000 0.000 0.281 106 L C -1.987 174.938 176.870 0.092 0.000 1.024 106 L CA -1.929 52.992 54.840 0.135 0.000 0.810 106 L CB 1.177 43.372 42.059 0.226 0.000 1.240 106 L HN 0.319 nan 8.230 nan 0.000 0.427 107 P HA 0.069 nan 4.420 nan 0.000 0.286 107 P C -0.296 177.038 177.300 0.057 0.000 1.293 107 P CA -0.346 62.786 63.100 0.054 0.000 0.770 107 P CB 0.508 32.244 31.700 0.061 0.000 1.206 108 N N -0.199 118.519 118.700 0.029 0.000 2.461 108 N HA -0.097 4.644 4.740 0.000 0.000 0.188 108 N C 0.335 175.867 175.510 0.036 0.000 1.134 108 N CA 0.561 53.625 53.050 0.022 0.000 0.878 108 N CB -0.858 37.623 38.487 -0.009 0.000 0.972 108 N HN 0.351 nan 8.380 nan 0.000 0.456 109 D N -0.611 119.825 120.400 0.060 0.000 2.501 109 D HA 0.145 4.785 4.640 0.000 0.000 0.224 109 D C -0.211 176.146 176.300 0.095 0.000 1.202 109 D CA -0.314 53.727 54.000 0.069 0.000 0.829 109 D CB 0.322 41.166 40.800 0.075 0.000 1.023 109 D HN 0.056 nan 8.370 nan 0.000 0.499 110 I N 0.531 121.166 120.570 0.109 0.000 2.619 110 I HA 0.348 4.518 4.170 0.000 0.000 0.292 110 I C -0.793 175.424 176.117 0.167 0.000 1.100 110 I CA -0.684 60.697 61.300 0.135 0.000 1.043 110 I CB 1.995 40.082 38.000 0.144 0.000 1.239 110 I HN -0.089 nan 8.210 nan 0.000 0.420 111 S N 3.998 119.820 115.700 0.203 0.000 2.526 111 S HA 0.912 5.382 4.470 0.000 0.000 0.293 111 S C -0.764 174.081 174.600 0.408 0.000 1.092 111 S CA -0.345 58.007 58.200 0.254 0.000 0.980 111 S CB 1.723 64.998 63.200 0.125 0.000 1.048 111 S HN 0.756 nan 8.310 nan 0.000 0.483 112 A N 3.139 126.163 122.820 0.341 0.000 2.356 112 A HA 0.777 5.097 4.320 0.000 0.000 0.323 112 A C -0.796 176.717 177.584 -0.119 0.000 1.119 112 A CA -0.677 51.404 52.037 0.074 0.000 0.790 112 A CB 1.516 20.465 19.000 -0.084 0.000 1.273 112 A HN 0.779 nan 8.150 nan 0.000 0.452 113 Q N 0.791 120.248 119.800 -0.573 0.000 2.330 113 Q HA 0.492 4.832 4.340 0.000 0.000 0.269 113 Q C -2.011 173.620 176.000 -0.616 0.000 1.022 113 Q CA -0.570 54.700 55.803 -0.890 0.000 0.796 113 Q CB 1.640 29.320 28.738 -1.764 0.000 1.271 113 Q HN 0.772 nan 8.270 nan 0.000 0.450 114 Y N 3.328 123.266 120.300 -0.603 0.000 2.310 114 Y HA 0.305 4.855 4.550 0.000 0.000 0.326 114 Y C -1.013 174.577 175.900 -0.517 0.000 1.151 114 Y CA -0.059 57.720 58.100 -0.534 0.000 1.195 114 Y CB 1.109 39.215 38.460 -0.591 0.000 1.210 114 Y HN 0.630 nan 8.280 nan 0.000 0.483 115 Q N 4.222 123.212 119.800 -1.350 0.000 2.315 115 Q HA 0.606 4.946 4.340 0.000 0.000 0.273 115 Q C -0.971 174.404 176.000 -1.042 0.000 1.053 115 Q CA -1.100 54.165 55.803 -0.897 0.000 0.817 115 Q CB 1.725 30.145 28.738 -0.530 0.000 1.326 115 Q HN 0.942 nan 8.270 nan 0.000 0.423 116 G N 2.195 110.693 108.800 -0.504 0.000 2.544 116 G HA2 0.272 4.232 3.960 0.000 0.000 0.242 116 G HA3 0.272 4.232 3.960 0.000 0.000 0.242 116 G C -0.208 174.550 174.900 -0.237 0.000 1.247 116 G CA -0.719 44.239 45.100 -0.235 0.000 0.840 116 G HN 0.810 nan 8.290 nan 0.000 0.578 117 R N 0.901 121.295 120.500 -0.177 0.000 2.590 117 R HA 0.196 4.536 4.340 0.000 0.000 0.274 117 R C 0.994 177.214 176.300 -0.132 0.000 1.061 117 R CA 0.075 56.074 56.100 -0.167 0.000 1.081 117 R CB 0.589 30.802 30.300 -0.146 0.000 0.984 117 R HN 0.286 nan 8.270 nan 0.000 0.448 118 S N 1.616 117.234 115.700 -0.136 0.000 2.383 118 S HA -0.226 4.244 4.470 0.000 0.000 0.229 118 S C 1.921 176.452 174.600 -0.116 0.000 1.030 118 S CA 1.806 59.934 58.200 -0.121 0.000 1.002 118 S CB -0.303 62.828 63.200 -0.114 0.000 0.829 118 S HN 0.861 nan 8.310 nan 0.000 0.467 119 S N 1.727 117.364 115.700 -0.105 0.000 2.399 119 S HA 0.002 4.473 4.470 0.000 0.000 0.231 119 S C 1.736 176.280 174.600 -0.093 0.000 1.022 119 S CA 0.897 59.041 58.200 -0.093 0.000 0.983 119 S CB -0.555 62.597 63.200 -0.080 0.000 0.803 119 S HN 0.432 nan 8.310 nan 0.000 0.480 120 L N 1.010 122.182 121.223 -0.085 0.000 2.209 120 L HA 0.198 4.538 4.340 0.000 0.000 0.207 120 L C 2.892 179.706 176.870 -0.094 0.000 1.094 120 L CA 0.745 55.544 54.840 -0.069 0.000 0.790 120 L CB -0.858 41.178 42.059 -0.039 0.000 0.932 120 L HN 0.514 nan 8.230 nan 0.000 0.447 121 G N -0.412 108.322 108.800 -0.110 0.000 2.448 121 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 121 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 121 G C 1.704 176.422 174.900 -0.303 0.000 1.127 121 G CA 0.243 45.260 45.100 -0.139 0.000 0.766 121 G HN 0.226 nan 8.290 nan 0.000 0.552 122 R N 0.198 120.533 120.500 -0.276 0.000 2.237 122 R HA 0.010 4.350 4.340 0.000 0.000 0.219 122 R C 1.775 177.796 176.300 -0.464 0.000 1.080 122 R CA 1.208 57.096 56.100 -0.352 0.000 0.995 122 R CB 0.005 30.188 30.300 -0.195 0.000 0.875 122 R HN 0.388 nan 8.270 nan 0.000 0.462 123 V N -3.334 116.388 119.914 -0.320 0.000 3.121 123 V HA 0.291 4.411 4.120 0.000 0.000 0.344 123 V C -0.291 175.820 176.094 0.029 0.000 1.390 123 V CA -0.533 61.685 62.300 -0.137 0.000 1.177 123 V CB -0.695 31.114 31.823 -0.024 0.000 1.163 123 V HN 0.186 nan 8.190 nan 0.000 0.484 124 F N -0.810 119.170 119.950 0.051 0.000 3.091 124 F HA -0.154 4.373 4.527 0.000 0.000 0.288 124 F C 0.238 176.101 175.800 0.105 0.000 0.907 124 F CA 0.546 58.616 58.000 0.117 0.000 1.028 124 F CB -1.142 37.941 39.000 0.139 0.000 1.022 124 F HN 0.364 nan 8.300 nan 0.000 0.665 125 L N 1.930 123.217 121.223 0.108 0.000 2.305 125 L HA 0.679 5.019 4.340 0.000 0.000 0.284 125 L C 0.163 177.068 176.870 0.058 0.000 1.013 125 L CA 0.211 55.074 54.840 0.039 0.000 0.819 125 L CB 1.479 43.530 42.059 -0.012 0.000 1.227 125 L HN 0.252 nan 8.230 nan 0.000 0.417 126 T N 0.517 115.107 114.554 0.060 0.000 2.856 126 T HA 0.500 4.850 4.350 0.000 0.000 0.283 126 T C 0.534 175.286 174.700 0.088 0.000 1.008 126 T CA -0.247 61.922 62.100 0.115 0.000 0.997 126 T CB 1.540 70.554 68.868 0.244 0.000 0.992 126 T HN 0.611 nan 8.240 nan 0.000 0.454 127 S N 0.385 116.180 115.700 0.158 0.000 2.663 127 S HA 0.303 4.773 4.470 0.000 0.000 0.243 127 S C 0.055 174.822 174.600 0.278 0.000 1.009 127 S CA -0.540 57.767 58.200 0.178 0.000 0.988 127 S CB -0.486 62.841 63.200 0.212 0.000 0.896 127 S HN 0.911 nan 8.310 nan 0.000 0.502 128 H N 0.099 119.245 119.070 0.127 0.000 3.121 128 H HA 0.219 4.775 4.556 0.000 0.000 0.337 128 H C -1.075 174.320 175.328 0.112 0.000 1.198 128 H CA -0.281 55.833 56.048 0.111 0.000 1.274 128 H CB 1.780 31.666 29.762 0.207 0.000 1.954 128 H HN 0.089 nan 8.280 nan 0.000 0.531 129 Q N 1.039 120.878 119.800 0.064 0.000 2.171 129 Q HA 0.147 4.487 4.340 0.000 0.000 0.218 129 Q C 0.156 176.217 176.000 0.100 0.000 0.822 129 Q CA 0.081 55.953 55.803 0.115 0.000 0.987 129 Q CB 1.375 30.182 28.738 0.115 0.000 1.144 129 Q HN 0.635 nan 8.270 nan 0.000 0.494 130 T N -5.051 109.583 114.554 0.134 0.000 2.907 130 T HA 0.724 5.074 4.350 0.000 0.000 0.290 130 T C 1.132 175.938 174.700 0.177 0.000 1.066 130 T CA -0.328 61.852 62.100 0.134 0.000 1.012 130 T CB 1.516 70.448 68.868 0.106 0.000 1.184 130 T HN -0.085 nan 8.240 nan 0.000 0.522 131 A N 0.545 123.433 122.820 0.112 0.000 1.927 131 A HA 0.267 4.587 4.320 0.000 0.000 0.220 131 A C 2.107 179.650 177.584 -0.068 0.000 1.185 131 A CA 2.209 54.268 52.037 0.037 0.000 0.639 131 A CB -1.748 17.324 19.000 0.120 0.000 0.820 131 A HN 2.528 nan 8.150 nan 0.000 0.451 132 G N -3.879 104.948 108.800 0.046 0.000 2.132 132 G HA2 -0.264 3.696 3.960 0.000 0.000 0.228 132 G HA3 -0.264 3.696 3.960 0.000 0.000 0.228 132 G C -0.126 174.672 174.900 -0.169 0.000 1.000 132 G CA 0.016 45.084 45.100 -0.054 0.000 0.693 132 G HN 0.502 nan 8.290 nan 0.000 0.515 133 W N -0.300 120.980 121.300 -0.033 0.000 2.181 133 W HA 0.602 5.262 4.660 0.000 0.000 0.335 133 W C 0.953 177.421 176.519 -0.085 0.000 1.310 133 W CA -0.376 56.933 57.345 -0.060 0.000 1.226 133 W CB 0.469 29.908 29.460 -0.034 0.000 1.155 133 W HN 0.112 nan 8.180 nan 0.000 0.565 134 I N 4.044 124.731 120.570 0.196 0.000 2.433 134 I HA 0.117 4.287 4.170 0.000 0.000 0.292 134 I C -0.218 175.963 176.117 0.106 0.000 1.001 134 I CA -1.129 60.167 61.300 -0.006 0.000 1.119 134 I CB 1.114 38.985 38.000 -0.216 0.000 1.289 134 I HN 0.201 nan 8.210 nan 0.000 0.438 135 D N 4.768 125.220 120.400 0.087 0.000 2.443 135 D HA 0.205 4.845 4.640 0.000 0.000 0.239 135 D C 0.294 176.697 176.300 0.171 0.000 1.136 135 D CA 0.086 54.163 54.000 0.128 0.000 0.879 135 D CB 1.120 41.999 40.800 0.133 0.000 1.195 135 D HN 0.596 nan 8.370 nan 0.000 0.443 136 A N 0.904 123.802 122.820 0.131 0.000 2.483 136 A HA 0.454 4.774 4.320 0.000 0.000 0.238 136 A C 1.467 179.131 177.584 0.134 0.000 1.070 136 A CA 0.551 52.666 52.037 0.131 0.000 0.770 136 A CB 0.011 19.061 19.000 0.082 0.000 1.008 136 A HN 0.863 nan 8.150 nan 0.000 0.497 137 G N 0.346 109.224 108.800 0.129 0.000 2.195 137 G HA2 -0.226 3.734 3.960 0.000 0.000 0.246 137 G HA3 -0.226 3.734 3.960 0.000 0.000 0.246 137 G C 0.194 175.175 174.900 0.134 0.000 0.984 137 G CA 0.305 45.462 45.100 0.095 0.000 0.633 137 G HN 1.549 nan 8.290 nan 0.000 0.525 138 F N 2.206 122.186 119.950 0.050 0.000 2.563 138 F HA 0.539 5.066 4.527 0.000 0.000 0.363 138 F C 0.575 176.372 175.800 -0.005 0.000 1.123 138 F CA 0.323 58.346 58.000 0.038 0.000 1.307 138 F CB 0.547 39.571 39.000 0.039 0.000 1.115 138 F HN 0.048 nan 8.300 nan 0.000 0.592 139 K N 4.550 124.316 120.400 -1.056 0.000 2.541 139 K HA 0.668 4.989 4.320 0.000 0.000 0.250 139 K C -0.488 175.409 176.600 -1.171 0.000 0.950 139 K CA -0.642 55.143 56.287 -0.837 0.000 0.805 139 K CB 1.662 33.986 32.500 -0.293 0.000 1.166 139 K HN 1.004 nan 8.250 nan 0.000 0.430 140 G N 2.047 110.232 108.800 -1.024 0.000 2.368 140 G HA2 -0.027 3.933 3.960 0.000 0.000 0.302 140 G HA3 -0.027 3.933 3.960 0.000 0.000 0.302 140 G C -1.479 173.393 174.900 -0.046 0.000 1.329 140 G CA -1.049 43.804 45.100 -0.411 0.000 0.935 140 G HN 0.350 nan 8.290 nan 0.000 0.590 141 K N -0.669 119.838 120.400 0.179 0.000 2.117 141 K HA 0.567 4.887 4.320 0.000 0.000 0.240 141 K C 0.068 176.784 176.600 0.192 0.000 1.031 141 K CA -0.623 55.773 56.287 0.181 0.000 0.909 141 K CB 0.746 33.331 32.500 0.143 0.000 1.097 141 K HN 0.279 nan 8.250 nan 0.000 0.492 142 I N 1.916 122.525 120.570 0.065 0.000 2.315 142 I HA 0.099 4.269 4.170 0.000 0.000 0.291 142 I C 0.320 176.368 176.117 -0.115 0.000 1.006 142 I CA -0.229 61.034 61.300 -0.062 0.000 1.265 142 I CB 0.813 38.689 38.000 -0.207 0.000 1.387 142 I HN 0.497 nan 8.210 nan 0.000 0.475 143 T N 7.631 122.130 114.554 -0.091 0.000 2.884 143 T HA 0.499 4.849 4.350 0.000 0.000 0.298 143 T C 0.284 174.890 174.700 -0.156 0.000 0.998 143 T CA -0.201 61.831 62.100 -0.114 0.000 1.124 143 T CB 0.636 69.454 68.868 -0.084 0.000 0.931 143 T HN 0.273 nan 8.240 nan 0.000 0.531 144 L N 3.176 124.296 121.223 -0.172 0.000 2.334 144 L HA 0.547 4.887 4.340 0.000 0.000 0.276 144 L C -0.075 176.721 176.870 -0.123 0.000 1.014 144 L CA -0.921 53.832 54.840 -0.145 0.000 0.815 144 L CB 1.720 43.698 42.059 -0.136 0.000 1.268 144 L HN 0.545 nan 8.230 nan 0.000 0.428 145 E N 3.516 123.643 120.200 -0.122 0.000 2.141 145 E HA 0.470 4.820 4.350 0.000 0.000 0.259 145 E C -0.985 175.595 176.600 -0.032 0.000 0.883 145 E CA -0.053 56.290 56.400 -0.096 0.000 0.744 145 E CB 1.563 31.174 29.700 -0.148 0.000 1.150 145 E HN 0.354 nan 8.360 nan 0.000 0.420 146 I N 3.116 123.676 120.570 -0.017 0.000 2.331 146 I HA 0.413 4.583 4.170 0.000 0.000 0.292 146 I C -0.641 175.419 176.117 -0.095 0.000 0.998 146 I CA -0.930 60.357 61.300 -0.022 0.000 1.267 146 I CB 0.991 39.003 38.000 0.021 0.000 1.386 146 I HN 0.153 nan 8.210 nan 0.000 0.476 147 V N 5.112 124.917 119.914 -0.181 0.000 2.808 147 V HA 0.632 4.752 4.120 0.000 0.000 0.308 147 V C -0.192 175.574 176.094 -0.547 0.000 1.099 147 V CA -0.696 61.373 62.300 -0.385 0.000 0.920 147 V CB 1.915 33.417 31.823 -0.536 0.000 1.014 147 V HN 0.805 nan 8.190 nan 0.000 0.425 148 A N 3.167 125.703 122.820 -0.473 0.000 2.292 148 A HA 0.833 5.154 4.320 0.000 0.000 0.319 148 A C -0.323 177.030 177.584 -0.386 0.000 1.206 148 A CA -0.227 51.612 52.037 -0.330 0.000 0.835 148 A CB 0.379 19.255 19.000 -0.207 0.000 1.164 148 A HN 0.800 nan 8.150 nan 0.000 0.505 149 F N 0.524 120.516 119.950 0.070 0.000 2.678 149 F HA 0.156 4.683 4.527 0.000 0.000 0.305 149 F C 1.253 177.026 175.800 -0.045 0.000 1.090 149 F CA 0.382 58.404 58.000 0.036 0.000 1.272 149 F CB 0.670 39.713 39.000 0.072 0.000 1.060 149 F HN 0.720 nan 8.300 nan 0.000 0.576 150 D N -1.128 119.336 120.400 0.108 0.000 3.093 150 D HA 0.162 4.802 4.640 0.000 0.000 0.206 150 D C 0.285 176.605 176.300 0.033 0.000 1.512 150 D CA 0.603 54.593 54.000 -0.017 0.000 1.420 150 D CB 0.758 41.468 40.800 -0.151 0.000 1.166 150 D HN -0.339 nan 8.370 nan 0.000 0.285 151 K N 0.121 120.542 120.400 0.034 0.000 2.395 151 K HA 0.538 4.858 4.320 0.000 0.000 0.245 151 K C -2.645 173.874 176.600 -0.136 0.000 1.017 151 K CA -2.157 54.126 56.287 -0.005 0.000 0.852 151 K CB 1.055 33.570 32.500 0.024 0.000 1.311 151 K HN -0.029 nan 8.250 nan 0.000 0.452 152 P HA 0.099 nan 4.420 nan 0.000 0.268 152 P C -0.770 176.326 177.300 -0.340 0.000 1.205 152 P CA -0.184 62.644 63.100 -0.454 0.000 0.771 152 P CB 0.525 31.771 31.700 -0.757 0.000 0.858 153 V N 4.584 124.314 119.914 -0.307 0.000 2.604 153 V HA 0.380 4.500 4.120 0.000 0.000 0.305 153 V C 0.267 176.191 176.094 -0.284 0.000 1.043 153 V CA -0.668 61.490 62.300 -0.236 0.000 0.888 153 V CB 1.916 33.653 31.823 -0.143 0.000 0.995 153 V HN 0.374 nan 8.190 nan 0.000 0.429 154 I N 5.066 125.473 120.570 -0.272 0.000 2.342 154 I HA 0.397 4.567 4.170 0.000 0.000 0.291 154 I C -0.520 175.415 176.117 -0.303 0.000 1.010 154 I CA -0.108 60.985 61.300 -0.345 0.000 1.308 154 I CB 0.942 38.721 38.000 -0.368 0.000 1.400 154 I HN 0.323 nan 8.210 nan 0.000 0.488 155 L N 6.741 127.753 121.223 -0.352 0.000 2.346 155 L HA 0.514 4.854 4.340 0.000 0.000 0.274 155 L C -1.160 175.533 176.870 -0.295 0.000 1.007 155 L CA -0.834 53.893 54.840 -0.189 0.000 0.818 155 L CB 1.700 43.707 42.059 -0.087 0.000 1.284 155 L HN 0.395 nan 8.230 nan 0.000 0.424 156 Y N 0.776 121.082 120.300 0.009 0.000 2.446 156 Y HA 0.323 4.873 4.550 0.000 0.000 0.338 156 Y C 0.212 176.151 175.900 0.064 0.000 1.055 156 Y CA -0.890 57.227 58.100 0.029 0.000 1.101 156 Y CB 1.544 40.014 38.460 0.016 0.000 1.221 156 Y HN 0.414 nan 8.280 nan 0.000 0.460 157 K N 2.037 122.574 120.400 0.229 0.000 2.489 157 K HA -0.049 4.271 4.320 0.000 0.000 0.278 157 K C 0.077 176.764 176.600 0.146 0.000 1.000 157 K CA 0.881 57.274 56.287 0.178 0.000 1.012 157 K CB -0.188 32.402 32.500 0.151 0.000 0.903 157 K HN 0.975 nan 8.250 nan 0.000 0.485 158 N N 0.753 119.520 118.700 0.111 0.000 2.900 158 N HA -0.298 4.442 4.740 0.000 0.000 0.240 158 N C -0.670 174.887 175.510 0.078 0.000 0.953 158 N CA 1.093 54.199 53.050 0.093 0.000 0.950 158 N CB -0.835 37.708 38.487 0.093 0.000 1.102 158 N HN 0.838 nan 8.380 nan 0.000 0.593 159 Q N 1.285 121.134 119.800 0.081 0.000 2.417 159 Q HA 0.251 4.591 4.340 0.000 0.000 0.241 159 Q C -0.380 175.604 176.000 -0.027 0.000 1.008 159 Q CA -0.421 55.403 55.803 0.035 0.000 0.901 159 Q CB 0.717 29.504 28.738 0.081 0.000 1.259 159 Q HN 0.145 nan 8.270 nan 0.000 0.489 160 R N 1.212 121.643 120.500 -0.115 0.000 2.449 160 R HA 0.096 4.436 4.340 0.000 0.000 0.296 160 R C 0.227 176.463 176.300 -0.107 0.000 1.047 160 R CA -0.100 55.872 56.100 -0.213 0.000 1.018 160 R CB 0.362 30.459 30.300 -0.338 0.000 0.962 160 R HN 0.726 nan 8.270 nan 0.000 0.428 161 I N 0.679 121.211 120.570 -0.064 0.000 3.790 161 I HA 0.259 4.429 4.170 0.000 0.000 0.305 161 I C 0.623 176.749 176.117 0.016 0.000 1.253 161 I CA 0.696 62.004 61.300 0.013 0.000 1.355 161 I CB 0.848 38.893 38.000 0.074 0.000 1.137 161 I HN 0.738 nan 8.210 nan 0.000 0.435 162 G N -0.558 108.221 108.800 -0.035 0.000 2.570 162 G HA2 0.564 4.524 3.960 0.000 0.000 0.310 162 G HA3 0.564 4.524 3.960 0.000 0.000 0.310 162 G C -1.751 172.983 174.900 -0.277 0.000 1.266 162 G CA -0.533 44.440 45.100 -0.211 0.000 0.825 162 G HN 0.075 nan 8.290 nan 0.000 0.483 163 Q N -1.165 118.352 119.800 -0.472 0.000 2.456 163 Q HA 0.715 5.055 4.340 0.000 0.000 0.283 163 Q C -1.063 174.706 176.000 -0.385 0.000 1.084 163 Q CA -0.492 55.110 55.803 -0.335 0.000 0.801 163 Q CB 3.001 31.560 28.738 -0.299 0.000 1.434 163 Q HN 0.449 nan 8.270 nan 0.000 0.419 164 L N 1.914 122.986 121.223 -0.251 0.000 2.313 164 L HA 0.549 4.889 4.340 0.000 0.000 0.283 164 L C -0.903 175.605 176.870 -0.604 0.000 1.013 164 L CA -0.777 53.798 54.840 -0.441 0.000 0.816 164 L CB 1.005 42.804 42.059 -0.433 0.000 1.236 164 L HN 0.453 nan 8.230 nan 0.000 0.419 165 I N 3.644 123.840 120.570 -0.623 0.000 2.330 165 I HA 0.296 4.466 4.170 0.000 0.000 0.289 165 I C -0.385 175.464 176.117 -0.447 0.000 1.001 165 I CA -0.230 60.809 61.300 -0.435 0.000 1.193 165 I CB 1.045 38.836 38.000 -0.348 0.000 1.345 165 I HN 0.315 nan 8.210 nan 0.000 0.461 166 F N 4.040 123.986 119.950 -0.007 0.000 2.408 166 F HA 0.398 4.925 4.527 0.000 0.000 0.344 166 F C 0.832 176.662 175.800 0.049 0.000 1.112 166 F CA -0.348 57.666 58.000 0.022 0.000 1.096 166 F CB 1.588 40.561 39.000 -0.045 0.000 1.129 166 F HN 0.359 nan 8.300 nan 0.000 0.486 167 S N 3.409 119.289 115.700 0.300 0.000 2.526 167 S HA 0.469 4.939 4.470 0.000 0.000 0.293 167 S C -0.649 174.024 174.600 0.123 0.000 1.092 167 S CA -0.961 57.362 58.200 0.205 0.000 0.980 167 S CB 0.877 64.242 63.200 0.275 0.000 1.048 167 S HN 0.490 nan 8.310 nan 0.000 0.483 168 K N 2.977 123.414 120.400 0.062 0.000 2.237 168 K HA 0.351 4.671 4.320 0.000 0.000 0.270 168 K C -0.316 176.299 176.600 0.024 0.000 1.015 168 K CA -0.285 56.028 56.287 0.043 0.000 0.949 168 K CB 0.560 33.082 32.500 0.036 0.000 0.976 168 K HN 0.598 nan 8.250 nan 0.000 0.472 169 L N 2.779 124.016 121.223 0.023 0.000 2.379 169 L HA 0.107 4.447 4.340 0.000 0.000 0.269 169 L C 1.672 178.540 176.870 -0.003 0.000 1.084 169 L CA -0.432 54.405 54.840 -0.006 0.000 0.802 169 L CB 0.753 42.812 42.059 0.000 0.000 1.175 169 L HN 0.526 nan 8.230 nan 0.000 0.448 170 L N 0.956 122.167 121.223 -0.019 0.000 2.131 170 L HA -0.012 4.328 4.340 0.000 0.000 0.210 170 L C 0.550 177.416 176.870 -0.005 0.000 1.092 170 L CA 1.460 56.293 54.840 -0.013 0.000 0.759 170 L CB 0.050 42.096 42.059 -0.023 0.000 0.903 170 L HN 0.607 nan 8.230 nan 0.000 0.435 171 S N -1.390 114.306 115.700 -0.006 0.000 2.607 171 S HA 0.523 4.993 4.470 0.000 0.000 0.273 171 S C -2.756 171.844 174.600 -0.000 0.000 1.148 171 S CA -0.943 57.255 58.200 -0.003 0.000 0.833 171 S CB 1.759 64.954 63.200 -0.007 0.000 1.130 171 S HN 0.012 nan 8.310 nan 0.000 0.470 172 P HA 0.356 nan 4.420 nan 0.000 0.268 172 P C -1.114 176.184 177.300 -0.004 0.000 1.205 172 P CA -0.106 62.995 63.100 0.001 0.000 0.771 172 P CB 0.375 32.072 31.700 -0.004 0.000 0.858 173 A N 2.164 124.983 122.820 -0.002 0.000 2.294 173 A HA 0.353 4.673 4.320 0.000 0.000 0.330 173 A C -0.083 177.495 177.584 -0.011 0.000 1.133 173 A CA -0.553 51.482 52.037 -0.004 0.000 0.836 173 A CB 0.456 19.458 19.000 0.003 0.000 1.190 173 A HN 0.529 nan 8.150 nan 0.000 0.492 174 D N 1.637 122.032 120.400 -0.009 0.000 2.339 174 D HA 0.192 4.832 4.640 0.000 0.000 0.241 174 D C 1.249 177.544 176.300 -0.008 0.000 1.183 174 D CA -0.065 53.925 54.000 -0.017 0.000 0.859 174 D CB 1.217 42.014 40.800 -0.005 0.000 1.067 174 D HN 0.374 nan 8.370 nan 0.000 0.484 175 V N 2.273 122.165 119.914 -0.037 0.000 3.444 175 V HA 0.256 4.377 4.120 0.000 0.000 0.271 175 V C 1.406 177.530 176.094 0.049 0.000 1.188 175 V CA 1.001 63.293 62.300 -0.013 0.000 1.168 175 V CB -0.490 31.287 31.823 -0.077 0.000 0.810 175 V HN 0.787 nan 8.190 nan 0.000 0.500 176 G N -0.414 108.419 108.800 0.056 0.000 2.352 176 G HA2 -0.167 3.794 3.960 0.000 0.000 0.204 176 G HA3 -0.167 3.794 3.960 0.000 0.000 0.204 176 G C -0.003 175.034 174.900 0.229 0.000 1.004 176 G CA 0.265 45.453 45.100 0.146 0.000 0.648 176 G HN 1.527 nan 8.290 nan 0.000 0.491 177 Y N -0.025 120.285 120.300 0.017 0.000 2.750 177 Y HA 0.752 5.302 4.550 0.000 0.000 0.335 177 Y C -0.468 175.438 175.900 0.010 0.000 1.252 177 Y CA -0.801 57.306 58.100 0.012 0.000 1.064 177 Y CB 0.838 39.305 38.460 0.011 0.000 1.321 177 Y HN 0.968 nan 8.280 nan 0.000 0.451 178 S N -0.272 115.448 115.700 0.034 0.000 2.564 178 S HA 0.777 5.248 4.470 0.000 0.000 0.274 178 S C -1.737 172.922 174.600 0.098 0.000 1.124 178 S CA -1.022 57.139 58.200 -0.065 0.000 0.869 178 S CB 2.590 65.766 63.200 -0.041 0.000 1.105 178 S HN 0.738 nan 8.310 nan 0.000 0.472 179 E N 0.552 120.784 120.200 0.053 0.000 2.248 179 E HA 0.727 5.077 4.350 0.000 0.000 0.267 179 E C -0.949 175.673 176.600 0.037 0.000 0.877 179 E CA -0.919 55.532 56.400 0.086 0.000 0.759 179 E CB 1.984 31.759 29.700 0.124 0.000 1.182 179 E HN 0.548 nan 8.360 nan 0.000 0.418 180 R N 0.000 120.521 120.500 0.035 0.000 2.786 180 R HA 0.000 4.340 4.340 0.000 0.000 0.208 180 R CA 0.000 56.111 56.100 0.019 0.000 0.921 180 R CB 0.000 30.308 30.300 0.014 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535