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 1bq3_1_D DATA FIRST_RESID 1 DATA SEQUENCE PKLVLVRHGQ SEWNEKNLFT GWVDVKLSAK GQQEAARAGE LLKEKKVYPD DATA SEQUENCE VLYTSKLSRA IQTANIALEK ADRLWIPVNR SWRLNERHYG DLQGKDKAET DATA SEQUENCE LKKFGEEKFN TYRRSFDVPP PPIDASSPFS QKGDERYKYV DPNVLPETES DATA SEQUENCE LALVIDRLLP YWQDVIAKDL LSGKTVMIAA HGNSLRGLVK HLEGISDADI DATA SEQUENCE AKLNIPTGIP LVFELDENLK PSKPSYYLDP EAAA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.339 177.300 0.065 0.000 1.155 1 P CA 0.000 63.122 63.100 0.037 0.000 0.800 1 P CB 0.000 31.712 31.700 0.019 0.000 0.726 2 K N 2.183 122.623 120.400 0.066 0.000 2.463 2 K HA 0.687 5.007 4.320 -0.000 0.000 0.255 2 K C -1.522 175.130 176.600 0.086 0.000 0.942 2 K CA -0.825 55.510 56.287 0.079 0.000 0.814 2 K CB 1.449 33.986 32.500 0.062 0.000 1.122 2 K HN 0.444 nan 8.250 nan 0.000 0.425 3 L N 4.940 126.236 121.223 0.122 0.000 2.341 3 L HA 0.539 4.879 4.340 -0.000 0.000 0.278 3 L C -1.603 175.343 176.870 0.127 0.000 1.005 3 L CA -0.527 54.396 54.840 0.139 0.000 0.818 3 L CB 1.908 44.074 42.059 0.178 0.000 1.259 3 L HN 0.372 nan 8.230 nan 0.000 0.418 4 V N 6.230 126.196 119.914 0.087 0.000 2.409 4 V HA 0.478 4.598 4.120 -0.000 0.000 0.291 4 V C -0.126 176.007 176.094 0.064 0.000 1.020 4 V CA -0.571 61.752 62.300 0.038 0.000 0.848 4 V CB 1.386 33.206 31.823 -0.006 0.000 0.990 4 V HN 0.627 nan 8.190 nan 0.000 0.430 5 L N 5.083 126.341 121.223 0.058 0.000 2.317 5 L HA 0.786 5.126 4.340 -0.000 0.000 0.281 5 L C -0.770 176.124 176.870 0.039 0.000 1.024 5 L CA -0.846 54.033 54.840 0.064 0.000 0.810 5 L CB 1.982 44.093 42.059 0.088 0.000 1.240 5 L HN 0.361 nan 8.230 nan 0.000 0.427 6 V N 2.745 122.686 119.914 0.045 0.000 2.525 6 V HA 0.410 4.530 4.120 -0.000 0.000 0.299 6 V C -0.192 175.914 176.094 0.021 0.000 1.034 6 V CA -0.660 61.661 62.300 0.035 0.000 0.863 6 V CB 1.942 33.782 31.823 0.029 0.000 0.999 6 V HN 0.728 nan 8.190 nan 0.000 0.423 7 R N 2.880 123.380 120.500 -0.001 0.000 2.357 7 R HA 0.456 4.795 4.340 -0.000 0.000 0.296 7 R C -0.024 176.207 176.300 -0.115 0.000 1.052 7 R CA -0.545 55.504 56.100 -0.086 0.000 0.988 7 R CB 0.755 30.998 30.300 -0.096 0.000 1.025 7 R HN 0.992 nan 8.270 nan 0.000 0.469 8 H N 1.360 120.382 119.070 -0.081 0.000 2.615 8 H HA 0.421 4.977 4.556 -0.000 0.000 0.363 8 H C 0.427 175.725 175.328 -0.050 0.000 1.148 8 H CA -0.249 55.745 56.048 -0.090 0.000 1.401 8 H CB 0.971 30.628 29.762 -0.176 0.000 1.461 8 H HN 0.704 nan 8.280 nan 0.000 0.588 9 G N 0.958 109.828 108.800 0.115 0.000 2.531 9 G HA2 0.133 4.093 3.960 -0.000 0.000 0.253 9 G HA3 0.133 4.093 3.960 -0.000 0.000 0.253 9 G C -0.585 174.411 174.900 0.159 0.000 1.439 9 G CA -1.043 44.104 45.100 0.080 0.000 1.056 9 G HN 0.791 nan 8.290 nan 0.000 0.555 10 Q N 0.151 120.008 119.800 0.095 0.000 2.398 10 Q HA 0.100 4.440 4.340 -0.000 0.000 0.329 10 Q C 0.716 176.778 176.000 0.103 0.000 1.079 10 Q CA 0.330 56.192 55.803 0.098 0.000 1.041 10 Q CB 0.379 29.157 28.738 0.068 0.000 1.084 10 Q HN 0.548 nan 8.270 nan 0.000 0.386 11 S N 1.664 117.436 115.700 0.118 0.000 2.730 11 S HA 0.169 4.639 4.470 -0.000 0.000 0.284 11 S C 0.651 175.323 174.600 0.119 0.000 1.153 11 S CA -0.782 57.465 58.200 0.078 0.000 0.995 11 S CB 1.194 64.421 63.200 0.046 0.000 1.058 11 S HN 0.649 nan 8.310 nan 0.000 0.552 12 E N -0.419 119.848 120.200 0.112 0.000 2.401 12 E HA -0.097 4.253 4.350 -0.000 0.000 0.199 12 E C -0.036 176.804 176.600 0.401 0.000 1.023 12 E CA 0.971 57.495 56.400 0.206 0.000 0.859 12 E CB -0.111 29.714 29.700 0.209 0.000 0.780 12 E HN 0.731 nan 8.360 nan 0.000 0.523 13 W N 0.625 121.939 121.300 0.023 0.000 3.239 13 W HA 0.225 4.885 4.660 -0.000 0.000 0.368 13 W C 1.333 177.850 176.519 -0.003 0.000 1.154 13 W CA -0.994 56.356 57.345 0.009 0.000 1.860 13 W CB -0.763 28.702 29.460 0.009 0.000 1.094 13 W HN 0.085 nan 8.180 nan 0.000 0.643 14 N N 0.649 119.465 118.700 0.194 0.000 2.354 14 N HA -0.132 4.608 4.740 -0.000 0.000 0.179 14 N C 0.686 176.225 175.510 0.049 0.000 1.021 14 N CA 1.067 54.181 53.050 0.107 0.000 0.887 14 N CB 0.375 38.917 38.487 0.091 0.000 0.974 14 N HN 0.091 nan 8.380 nan 0.000 0.437 15 E N 0.019 120.245 120.200 0.044 0.000 2.474 15 E HA 0.063 4.413 4.350 -0.000 0.000 0.194 15 E C 1.126 177.701 176.600 -0.042 0.000 1.041 15 E CA 0.306 56.709 56.400 0.005 0.000 0.874 15 E CB 0.419 30.129 29.700 0.016 0.000 0.914 15 E HN 0.146 nan 8.360 nan 0.000 0.498 16 K N 0.360 120.714 120.400 -0.077 0.000 2.356 16 K HA 0.076 4.396 4.320 -0.000 0.000 0.195 16 K C 0.220 176.684 176.600 -0.226 0.000 1.037 16 K CA 0.114 56.285 56.287 -0.193 0.000 1.014 16 K CB 0.118 32.387 32.500 -0.385 0.000 0.815 16 K HN 0.136 nan 8.250 nan 0.000 0.507 17 N N 1.005 119.598 118.700 -0.178 0.000 2.756 17 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 17 N C -1.271 174.045 175.510 -0.323 0.000 1.062 17 N CA 0.002 52.928 53.050 -0.206 0.000 0.696 17 N CB -0.914 37.475 38.487 -0.163 0.000 0.946 17 N HN 0.091 nan 8.380 nan 0.000 0.548 18 L N 0.832 121.843 121.223 -0.353 0.000 2.342 18 L HA 0.550 4.890 4.340 -0.000 0.000 0.271 18 L C -0.033 176.680 176.870 -0.262 0.000 1.008 18 L CA -0.902 53.677 54.840 -0.435 0.000 0.818 18 L CB 1.029 42.595 42.059 -0.820 0.000 1.296 18 L HN -0.089 nan 8.230 nan 0.000 0.427 19 F N 0.993 120.855 119.950 -0.146 0.000 2.471 19 F HA 0.145 4.672 4.527 -0.000 0.000 0.365 19 F C 1.382 177.227 175.800 0.076 0.000 1.095 19 F CA -0.015 57.844 58.000 -0.234 0.000 1.174 19 F CB 0.864 39.572 39.000 -0.487 0.000 1.105 19 F HN 0.516 nan 8.300 nan 0.000 0.535 20 T N 1.654 116.420 114.554 0.354 0.000 2.764 20 T HA 0.301 4.651 4.350 -0.000 0.000 0.243 20 T C 1.675 176.524 174.700 0.249 0.000 1.065 20 T CA 0.733 63.025 62.100 0.320 0.000 1.219 20 T CB -0.896 68.106 68.868 0.222 0.000 0.918 20 T HN 0.862 nan 8.240 nan 0.000 0.409 21 G N 0.709 109.716 108.800 0.344 0.000 2.565 21 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.295 21 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.295 21 G C 0.361 175.425 174.900 0.273 0.000 1.165 21 G CA 0.405 45.714 45.100 0.349 0.000 0.977 21 G HN 0.479 nan 8.290 nan 0.000 0.546 22 W N 1.508 122.727 121.300 -0.135 0.000 3.256 22 W HA 0.518 5.178 4.660 -0.000 0.000 0.269 22 W C 1.260 177.750 176.519 -0.047 0.000 1.310 22 W CA 0.091 57.374 57.345 -0.102 0.000 1.673 22 W CB -0.474 28.893 29.460 -0.156 0.000 1.115 22 W HN 0.359 nan 8.180 nan 0.000 0.686 23 V N 1.382 121.359 119.914 0.104 0.000 2.655 23 V HA -0.122 3.998 4.120 -0.000 0.000 0.300 23 V C 0.487 176.517 176.094 -0.106 0.000 1.044 23 V CA -0.043 62.268 62.300 0.018 0.000 1.095 23 V CB 0.809 32.588 31.823 -0.072 0.000 0.952 23 V HN -0.174 nan 8.190 nan 0.000 0.485 24 D N 3.925 124.272 120.400 -0.087 0.000 2.801 24 D HA 0.173 4.813 4.640 -0.000 0.000 0.232 24 D C -0.092 176.087 176.300 -0.201 0.000 1.128 24 D CA 0.054 53.977 54.000 -0.128 0.000 1.003 24 D CB 0.006 40.753 40.800 -0.089 0.000 1.110 24 D HN 0.285 nan 8.370 nan 0.000 0.477 25 V N 2.861 122.581 119.914 -0.323 0.000 2.686 25 V HA 0.148 4.268 4.120 -0.000 0.000 0.295 25 V C 0.779 176.722 176.094 -0.252 0.000 1.055 25 V CA -0.269 61.783 62.300 -0.413 0.000 1.050 25 V CB 1.161 32.526 31.823 -0.764 0.000 0.984 25 V HN 0.331 nan 8.190 nan 0.000 0.482 26 K N 3.968 124.262 120.400 -0.176 0.000 2.132 26 K HA 0.639 4.959 4.320 -0.000 0.000 0.241 26 K C -0.766 175.786 176.600 -0.080 0.000 1.000 26 K CA -1.025 55.191 56.287 -0.117 0.000 0.911 26 K CB 0.671 33.127 32.500 -0.073 0.000 1.093 26 K HN 0.170 nan 8.250 nan 0.000 0.460 27 L N 1.350 122.536 121.223 -0.062 0.000 2.479 27 L HA 0.055 4.395 4.340 -0.000 0.000 0.270 27 L C 0.482 177.358 176.870 0.009 0.000 1.236 27 L CA 0.691 55.519 54.840 -0.020 0.000 0.823 27 L CB 0.619 42.669 42.059 -0.015 0.000 1.098 27 L HN 1.010 nan 8.230 nan 0.000 0.500 28 S N 0.006 115.724 115.700 0.029 0.000 2.747 28 S HA 0.665 5.135 4.470 -0.000 0.000 0.300 28 S C 0.965 175.582 174.600 0.028 0.000 1.121 28 S CA -0.248 57.975 58.200 0.038 0.000 0.995 28 S CB 1.129 64.361 63.200 0.053 0.000 1.113 28 S HN 0.699 nan 8.310 nan 0.000 0.547 29 A N 0.806 123.643 122.820 0.027 0.000 1.948 29 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 29 A C 2.103 179.699 177.584 0.021 0.000 1.177 29 A CA 2.075 54.125 52.037 0.021 0.000 0.636 29 A CB -0.942 18.071 19.000 0.020 0.000 0.815 29 A HN 0.893 nan 8.150 nan 0.000 0.449 30 K N -0.932 119.483 120.400 0.025 0.000 2.062 30 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 30 K C 2.091 178.707 176.600 0.027 0.000 1.051 30 K CA 1.062 57.364 56.287 0.025 0.000 0.941 30 K CB -0.518 31.998 32.500 0.026 0.000 0.719 30 K HN 0.377 nan 8.250 nan 0.000 0.440 31 G N 0.994 109.815 108.800 0.034 0.000 2.475 31 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 31 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 31 G C 1.255 176.172 174.900 0.029 0.000 1.125 31 G CA 0.782 45.906 45.100 0.041 0.000 0.755 31 G HN 0.443 nan 8.290 nan 0.000 0.565 32 Q N -0.534 119.278 119.800 0.020 0.000 2.245 32 Q HA -0.012 4.328 4.340 -0.000 0.000 0.201 32 Q C 2.642 178.651 176.000 0.015 0.000 0.955 32 Q CA 0.900 56.712 55.803 0.014 0.000 0.870 32 Q CB -0.023 28.721 28.738 0.010 0.000 0.945 32 Q HN 0.577 nan 8.270 nan 0.000 0.461 33 Q N 0.575 120.385 119.800 0.016 0.000 2.187 33 Q HA -0.107 4.233 4.340 -0.000 0.000 0.199 33 Q C 1.549 177.558 176.000 0.015 0.000 0.957 33 Q CA 0.862 56.674 55.803 0.015 0.000 0.857 33 Q CB 0.233 28.980 28.738 0.014 0.000 0.929 33 Q HN 0.392 nan 8.270 nan 0.000 0.453 34 E N 0.557 120.767 120.200 0.017 0.000 2.152 34 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 34 E C 1.847 178.457 176.600 0.017 0.000 0.983 34 E CA 0.804 57.213 56.400 0.016 0.000 0.818 34 E CB -0.026 29.685 29.700 0.017 0.000 0.758 34 E HN 0.331 nan 8.360 nan 0.000 0.467 35 A N 1.295 124.126 122.820 0.018 0.000 2.014 35 A HA 0.045 4.365 4.320 -0.000 0.000 0.218 35 A C 2.302 179.895 177.584 0.014 0.000 1.163 35 A CA 1.275 53.322 52.037 0.017 0.000 0.652 35 A CB -0.260 18.750 19.000 0.015 0.000 0.808 35 A HN 0.265 nan 8.150 nan 0.000 0.449 36 A N -0.152 122.677 122.820 0.014 0.000 1.930 36 A HA -0.020 4.300 4.320 -0.000 0.000 0.215 36 A C 2.144 179.737 177.584 0.016 0.000 1.176 36 A CA 1.718 53.764 52.037 0.015 0.000 0.632 36 A CB -0.362 18.647 19.000 0.014 0.000 0.819 36 A HN 0.402 nan 8.150 nan 0.000 0.445 37 R N 0.528 121.037 120.500 0.015 0.000 2.096 37 R HA 0.008 4.348 4.340 -0.000 0.000 0.235 37 R C 2.050 178.360 176.300 0.017 0.000 1.127 37 R CA 1.886 57.995 56.100 0.015 0.000 0.968 37 R CB -0.927 29.381 30.300 0.012 0.000 0.861 37 R HN 0.373 nan 8.270 nan 0.000 0.440 38 A N -0.441 122.389 122.820 0.017 0.000 1.902 38 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 38 A C 2.383 179.976 177.584 0.015 0.000 1.181 38 A CA 1.622 53.670 52.037 0.018 0.000 0.623 38 A CB -1.369 17.642 19.000 0.018 0.000 0.818 38 A HN 0.508 nan 8.150 nan 0.000 0.443 39 G N -0.339 108.470 108.800 0.015 0.000 2.433 39 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.216 39 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.216 39 G C 1.408 176.322 174.900 0.024 0.000 1.186 39 G CA 1.045 46.155 45.100 0.017 0.000 0.779 39 G HN 0.647 nan 8.290 nan 0.000 0.543 40 E N 0.024 120.239 120.200 0.024 0.000 2.110 40 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 40 E C 2.546 179.162 176.600 0.026 0.000 0.988 40 E CA 0.417 56.834 56.400 0.028 0.000 0.804 40 E CB -0.174 29.541 29.700 0.025 0.000 0.745 40 E HN 0.377 nan 8.360 nan 0.000 0.458 41 L N 0.545 121.780 121.223 0.020 0.000 2.046 41 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 41 L C 2.372 179.245 176.870 0.005 0.000 1.077 41 L CA 0.846 55.696 54.840 0.017 0.000 0.747 41 L CB -0.287 41.785 42.059 0.020 0.000 0.896 41 L HN 0.194 nan 8.230 nan 0.000 0.432 42 L N -0.274 120.949 121.223 0.001 0.000 1.970 42 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 42 L C 2.739 179.590 176.870 -0.031 0.000 1.071 42 L CA 1.541 56.367 54.840 -0.024 0.000 0.751 42 L CB -0.593 41.460 42.059 -0.009 0.000 0.889 42 L HN 0.252 nan 8.230 nan 0.000 0.432 43 K N 0.139 120.559 120.400 0.033 0.000 2.063 43 K HA -0.263 4.057 4.320 -0.000 0.000 0.208 43 K C 2.075 178.715 176.600 0.066 0.000 1.048 43 K CA 1.811 58.155 56.287 0.095 0.000 0.928 43 K CB -0.040 32.526 32.500 0.109 0.000 0.713 43 K HN 0.315 nan 8.250 nan 0.000 0.442 44 E N 0.396 120.617 120.200 0.036 0.000 2.047 44 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 44 E C 1.167 177.772 176.600 0.008 0.000 0.987 44 E CA 1.137 57.555 56.400 0.030 0.000 0.799 44 E CB 0.165 29.881 29.700 0.026 0.000 0.752 44 E HN -0.022 nan 8.360 nan 0.000 0.449 45 K N 1.009 121.400 120.400 -0.015 0.000 2.522 45 K HA 0.064 4.384 4.320 -0.000 0.000 0.194 45 K C -0.306 176.239 176.600 -0.093 0.000 1.026 45 K CA 0.180 56.452 56.287 -0.025 0.000 1.119 45 K CB -0.134 32.369 32.500 0.005 0.000 0.856 45 K HN 0.125 nan 8.250 nan 0.000 0.513 46 K N -0.434 119.862 120.400 -0.174 0.000 3.148 46 K HA -0.154 4.166 4.320 -0.000 0.000 0.267 46 K C -1.007 175.163 176.600 -0.716 0.000 0.996 46 K CA 0.347 56.367 56.287 -0.444 0.000 0.737 46 K CB -1.779 30.620 32.500 -0.168 0.000 1.308 46 K HN -0.104 nan 8.250 nan 0.000 0.470 47 V N 2.299 121.832 119.914 -0.635 0.000 2.293 47 V HA 0.202 4.322 4.120 -0.000 0.000 0.275 47 V C -0.486 175.357 176.094 -0.418 0.000 1.021 47 V CA -0.589 61.455 62.300 -0.427 0.000 0.815 47 V CB 0.386 32.102 31.823 -0.178 0.000 1.025 47 V HN 0.136 nan 8.190 nan 0.000 0.448 48 Y N 5.620 125.934 120.300 0.024 0.000 2.594 48 Y HA 0.421 4.971 4.550 -0.000 0.000 0.342 48 Y C -2.138 173.753 175.900 -0.015 0.000 1.010 48 Y CA -3.756 54.350 58.100 0.009 0.000 1.270 48 Y CB 0.201 38.683 38.460 0.038 0.000 1.125 48 Y HN 0.469 nan 8.280 nan 0.000 0.513 49 P HA -0.001 nan 4.420 nan 0.000 0.263 49 P C 0.301 177.567 177.300 -0.056 0.000 1.195 49 P CA 0.371 63.469 63.100 -0.002 0.000 0.762 49 P CB 0.989 32.662 31.700 -0.044 0.000 0.799 50 D N 1.358 121.743 120.400 -0.025 0.000 2.305 50 D HA 0.053 4.693 4.640 -0.000 0.000 0.206 50 D C 0.465 176.706 176.300 -0.098 0.000 0.974 50 D CA 0.894 54.871 54.000 -0.039 0.000 0.871 50 D CB 0.634 41.455 40.800 0.035 0.000 0.947 50 D HN 0.142 nan 8.370 nan 0.000 0.516 51 V N 0.434 120.289 119.914 -0.098 0.000 3.204 51 V HA 0.430 4.550 4.120 -0.000 0.000 0.298 51 V C -2.079 173.916 176.094 -0.166 0.000 1.328 51 V CA -0.952 61.258 62.300 -0.150 0.000 1.035 51 V CB 2.711 34.459 31.823 -0.125 0.000 1.095 51 V HN -0.091 nan 8.190 nan 0.000 0.442 52 L N 4.907 125.970 121.223 -0.268 0.000 2.362 52 L HA 0.797 5.137 4.340 -0.000 0.000 0.271 52 L C -1.871 174.773 176.870 -0.377 0.000 1.002 52 L CA -0.078 54.634 54.840 -0.212 0.000 0.818 52 L CB 1.970 43.945 42.059 -0.140 0.000 1.298 52 L HN 0.673 nan 8.230 nan 0.000 0.420 53 Y N 2.230 122.564 120.300 0.056 0.000 2.425 53 Y HA 0.747 5.297 4.550 -0.000 0.000 0.344 53 Y C 0.277 176.222 175.900 0.074 0.000 0.969 53 Y CA -0.285 57.877 58.100 0.103 0.000 1.052 53 Y CB 2.396 40.965 38.460 0.183 0.000 1.215 53 Y HN 0.747 nan 8.280 nan 0.000 0.451 54 T N -1.603 113.065 114.554 0.190 0.000 2.841 54 T HA 0.660 5.010 4.350 -0.000 0.000 0.296 54 T C -0.101 174.642 174.700 0.071 0.000 1.166 54 T CA -0.672 61.493 62.100 0.109 0.000 1.007 54 T CB 1.172 70.069 68.868 0.048 0.000 1.253 54 T HN 0.637 nan 8.240 nan 0.000 0.511 55 S N 0.595 116.338 115.700 0.071 0.000 2.598 55 S HA 0.431 4.901 4.470 -0.000 0.000 0.267 55 S C 0.492 175.087 174.600 -0.008 0.000 1.189 55 S CA -0.804 57.414 58.200 0.030 0.000 1.010 55 S CB 0.155 63.430 63.200 0.125 0.000 1.084 55 S HN 0.809 nan 8.310 nan 0.000 0.541 56 K N 0.033 120.401 120.400 -0.053 0.000 2.514 56 K HA 0.369 4.689 4.320 -0.000 0.000 0.207 56 K C -0.858 175.657 176.600 -0.142 0.000 1.035 56 K CA -0.003 56.221 56.287 -0.106 0.000 1.113 56 K CB -0.151 32.263 32.500 -0.144 0.000 0.846 56 K HN 0.445 nan 8.250 nan 0.000 0.491 57 L N 0.713 121.891 121.223 -0.074 0.000 2.287 57 L HA 0.203 4.543 4.340 -0.000 0.000 0.287 57 L C 1.303 178.125 176.870 -0.080 0.000 1.022 57 L CA -0.363 54.435 54.840 -0.071 0.000 0.814 57 L CB 1.785 43.852 42.059 0.014 0.000 1.217 57 L HN 0.033 nan 8.230 nan 0.000 0.420 58 S N 2.215 117.847 115.700 -0.112 0.000 2.389 58 S HA -0.263 4.207 4.470 -0.000 0.000 0.231 58 S C 1.929 176.444 174.600 -0.143 0.000 1.052 58 S CA 2.178 60.309 58.200 -0.114 0.000 1.053 58 S CB -0.314 62.821 63.200 -0.108 0.000 0.886 58 S HN 0.766 nan 8.310 nan 0.000 0.456 59 R N 1.657 122.027 120.500 -0.217 0.000 2.139 59 R HA -0.037 4.303 4.340 -0.000 0.000 0.243 59 R C 2.161 178.276 176.300 -0.307 0.000 1.145 59 R CA 1.492 57.403 56.100 -0.314 0.000 0.976 59 R CB -0.570 29.402 30.300 -0.545 0.000 0.866 59 R HN 0.390 nan 8.270 nan 0.000 0.449 60 A N 1.377 124.019 122.820 -0.297 0.000 1.984 60 A HA 0.140 4.460 4.320 -0.000 0.000 0.214 60 A C 2.193 179.738 177.584 -0.065 0.000 1.173 60 A CA 0.482 52.425 52.037 -0.157 0.000 0.673 60 A CB -0.159 18.752 19.000 -0.149 0.000 0.830 60 A HN 0.253 nan 8.150 nan 0.000 0.453 61 I N -0.285 120.244 120.570 -0.068 0.000 2.202 61 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 61 I C 2.754 178.845 176.117 -0.042 0.000 1.091 61 I CA 1.464 62.737 61.300 -0.045 0.000 1.368 61 I CB -0.540 37.430 38.000 -0.050 0.000 1.058 61 I HN 0.412 nan 8.210 nan 0.000 0.410 62 Q N 0.317 120.085 119.800 -0.053 0.000 2.030 62 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 62 Q C 2.255 178.240 176.000 -0.025 0.000 0.986 62 Q CA 2.411 58.191 55.803 -0.039 0.000 0.843 62 Q CB -0.459 28.252 28.738 -0.046 0.000 0.904 62 Q HN 0.480 nan 8.270 nan 0.000 0.420 63 T N 1.073 115.613 114.554 -0.023 0.000 2.624 63 T HA -0.282 4.068 4.350 -0.000 0.000 0.268 63 T C 1.896 176.594 174.700 -0.003 0.000 1.041 63 T CA 1.591 63.691 62.100 -0.000 0.000 1.159 63 T CB -0.497 68.386 68.868 0.024 0.000 0.863 63 T HN 0.473 nan 8.240 nan 0.000 0.434 64 A N 1.879 124.694 122.820 -0.009 0.000 1.883 64 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 64 A C 2.151 179.722 177.584 -0.021 0.000 1.186 64 A CA 2.128 54.157 52.037 -0.013 0.000 0.624 64 A CB -0.983 18.008 19.000 -0.015 0.000 0.822 64 A HN 0.687 nan 8.150 nan 0.000 0.444 65 N N -0.154 118.533 118.700 -0.022 0.000 2.043 65 N HA -0.136 4.604 4.740 -0.000 0.000 0.193 65 N C 1.689 177.191 175.510 -0.012 0.000 1.037 65 N CA 1.634 54.672 53.050 -0.020 0.000 0.851 65 N CB -0.392 38.085 38.487 -0.018 0.000 1.027 65 N HN 0.510 nan 8.380 nan 0.000 0.422 66 I N 1.269 121.835 120.570 -0.007 0.000 2.179 66 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 66 I C 2.573 178.691 176.117 0.002 0.000 1.088 66 I CA 0.921 62.221 61.300 -0.000 0.000 1.357 66 I CB -0.461 37.540 38.000 0.002 0.000 1.051 66 I HN 0.177 nan 8.210 nan 0.000 0.409 67 A N 1.045 123.865 122.820 -0.001 0.000 1.877 67 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 67 A C 2.309 179.890 177.584 -0.004 0.000 1.186 67 A CA 1.512 53.549 52.037 0.001 0.000 0.620 67 A CB -0.878 18.122 19.000 0.001 0.000 0.822 67 A HN 0.398 nan 8.150 nan 0.000 0.443 68 L N -0.822 120.390 121.223 -0.019 0.000 2.141 68 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 68 L C 2.707 179.568 176.870 -0.015 0.000 1.094 68 L CA 1.236 56.054 54.840 -0.037 0.000 0.763 68 L CB -0.486 41.528 42.059 -0.075 0.000 0.908 68 L HN 0.468 nan 8.230 nan 0.000 0.437 69 E N 0.949 121.148 120.200 -0.001 0.000 2.058 69 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 69 E C 2.022 178.638 176.600 0.027 0.000 0.997 69 E CA 1.369 57.779 56.400 0.016 0.000 0.801 69 E CB 0.152 29.861 29.700 0.015 0.000 0.746 69 E HN 0.304 nan 8.360 nan 0.000 0.450 70 K N -0.032 120.383 120.400 0.024 0.000 2.148 70 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 70 K C 1.950 178.577 176.600 0.045 0.000 1.050 70 K CA 0.962 57.269 56.287 0.032 0.000 0.942 70 K CB -0.284 32.231 32.500 0.026 0.000 0.724 70 K HN 0.136 nan 8.250 nan 0.000 0.446 71 A N 0.864 123.709 122.820 0.041 0.000 2.119 71 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 71 A C 0.289 177.925 177.584 0.086 0.000 1.152 71 A CA 0.843 52.920 52.037 0.066 0.000 0.708 71 A CB 0.055 19.082 19.000 0.046 0.000 0.805 71 A HN 0.365 nan 8.150 nan 0.000 0.460 72 D N -2.129 118.310 120.400 0.064 0.000 3.070 72 D HA -0.125 4.515 4.640 -0.000 0.000 0.210 72 D C 0.191 176.558 176.300 0.112 0.000 1.103 72 D CA 0.829 54.887 54.000 0.096 0.000 0.980 72 D CB -0.856 40.012 40.800 0.114 0.000 1.100 72 D HN 0.636 nan 8.370 nan 0.000 0.423 73 R N 0.415 120.887 120.500 -0.047 0.000 2.791 73 R HA 0.197 4.537 4.340 -0.000 0.000 0.357 73 R C 1.594 177.600 176.300 -0.489 0.000 1.173 73 R CA -0.572 55.288 56.100 -0.400 0.000 1.060 73 R CB 0.297 30.357 30.300 -0.399 0.000 1.406 73 R HN -0.028 nan 8.270 nan 0.000 0.580 74 L N 1.560 122.684 121.223 -0.164 0.000 2.127 74 L HA -0.153 4.187 4.340 -0.000 0.000 0.211 74 L C 1.992 178.819 176.870 -0.071 0.000 1.089 74 L CA 1.623 56.416 54.840 -0.079 0.000 0.757 74 L CB -0.394 41.687 42.059 0.037 0.000 0.899 74 L HN 0.530 nan 8.230 nan 0.000 0.434 75 W N 0.891 122.189 121.300 -0.004 0.000 2.425 75 W HA -0.022 4.638 4.660 -0.000 0.000 0.277 75 W C 1.125 177.636 176.519 -0.014 0.000 1.231 75 W CA -0.113 57.227 57.345 -0.010 0.000 1.248 75 W CB -1.649 27.805 29.460 -0.011 0.000 1.117 75 W HN 0.178 nan 8.180 nan 0.000 0.568 76 I N 2.397 122.618 120.570 -0.582 0.000 3.058 76 I HA 0.020 4.190 4.170 -0.000 0.000 0.299 76 I C -1.638 174.390 176.117 -0.148 0.000 1.238 76 I CA -1.372 59.642 61.300 -0.476 0.000 1.423 76 I CB -0.501 37.096 38.000 -0.671 0.000 1.330 76 I HN -0.309 nan 8.210 nan 0.000 0.589 77 P HA 0.100 nan 4.420 nan 0.000 0.271 77 P C -0.669 176.540 177.300 -0.151 0.000 1.216 77 P CA -0.115 62.941 63.100 -0.073 0.000 0.771 77 P CB 1.553 33.225 31.700 -0.046 0.000 0.864 78 V N 3.729 123.568 119.914 -0.124 0.000 2.604 78 V HA 0.509 4.629 4.120 -0.000 0.000 0.305 78 V C -0.920 175.091 176.094 -0.138 0.000 1.043 78 V CA -0.730 61.479 62.300 -0.152 0.000 0.888 78 V CB 1.517 33.284 31.823 -0.094 0.000 0.995 78 V HN 0.492 nan 8.190 nan 0.000 0.429 79 N N 5.746 124.327 118.700 -0.199 0.000 2.269 79 N HA 0.622 5.362 4.740 -0.000 0.000 0.304 79 N C -1.246 174.311 175.510 0.078 0.000 1.072 79 N CA -0.712 52.305 53.050 -0.055 0.000 0.802 79 N CB 2.660 41.090 38.487 -0.094 0.000 1.348 79 N HN 0.684 nan 8.380 nan 0.000 0.484 80 R N 0.089 120.654 120.500 0.108 0.000 2.807 80 R HA 0.666 5.006 4.340 -0.000 0.000 0.276 80 R C -0.889 175.414 176.300 0.006 0.000 0.979 80 R CA -0.868 55.270 56.100 0.062 0.000 0.928 80 R CB 2.242 32.553 30.300 0.019 0.000 1.191 80 R HN 0.546 nan 8.270 nan 0.000 0.471 81 S N 1.017 116.646 115.700 -0.118 0.000 2.535 81 S HA 0.168 4.638 4.470 -0.000 0.000 0.272 81 S C 0.227 174.725 174.600 -0.171 0.000 1.149 81 S CA -0.943 57.094 58.200 -0.271 0.000 0.888 81 S CB 0.754 63.358 63.200 -0.993 0.000 1.110 81 S HN 0.855 nan 8.310 nan 0.000 0.463 82 W N 4.855 126.102 121.300 -0.089 0.000 2.392 82 W HA -0.028 4.632 4.660 -0.000 0.000 0.279 82 W C 0.846 177.322 176.519 -0.071 0.000 1.225 82 W CA 0.660 57.983 57.345 -0.036 0.000 1.233 82 W CB -0.669 28.862 29.460 0.118 0.000 1.122 82 W HN 0.715 nan 8.180 nan 0.000 0.561 83 R N 0.957 120.915 120.500 -0.902 0.000 2.328 83 R HA 0.020 4.360 4.340 -0.000 0.000 0.207 83 R C 1.871 177.926 176.300 -0.408 0.000 1.056 83 R CA 0.757 56.310 56.100 -0.911 0.000 1.016 83 R CB -0.238 29.461 30.300 -1.002 0.000 0.872 83 R HN 0.303 nan 8.270 nan 0.000 0.471 84 L N -0.153 120.897 121.223 -0.289 0.000 2.693 84 L HA 0.125 4.464 4.340 -0.000 0.000 0.235 84 L C 0.050 176.877 176.870 -0.072 0.000 1.127 84 L CA -0.379 54.389 54.840 -0.119 0.000 0.914 84 L CB 0.046 42.069 42.059 -0.061 0.000 1.193 84 L HN 0.035 nan 8.230 nan 0.000 0.502 85 N N 1.244 119.854 118.700 -0.149 0.000 2.344 85 N HA -0.046 4.694 4.740 -0.000 0.000 0.236 85 N C 0.270 175.592 175.510 -0.313 0.000 1.279 85 N CA 0.162 53.008 53.050 -0.341 0.000 0.882 85 N CB 0.381 38.577 38.487 -0.484 0.000 1.110 85 N HN 0.075 nan 8.380 nan 0.000 0.436 86 E N 0.495 120.301 120.200 -0.657 0.000 2.410 86 E HA 0.007 4.357 4.350 -0.000 0.000 0.255 86 E C -0.019 176.679 176.600 0.163 0.000 1.194 86 E CA -0.416 55.824 56.400 -0.267 0.000 0.955 86 E CB 0.609 30.182 29.700 -0.211 0.000 0.988 86 E HN 0.261 nan 8.360 nan 0.000 0.461 87 R N 1.951 122.530 120.500 0.131 0.000 2.537 87 R HA -0.017 4.323 4.340 -0.000 0.000 0.280 87 R C -0.540 175.845 176.300 0.142 0.000 1.058 87 R CA -0.153 55.996 56.100 0.083 0.000 1.057 87 R CB 0.180 30.428 30.300 -0.087 0.000 0.973 87 R HN 0.674 nan 8.270 nan 0.000 0.438 88 H N 3.708 122.716 119.070 -0.103 0.000 2.610 88 H HA -0.001 4.555 4.556 -0.000 0.000 0.336 88 H C -0.378 174.795 175.328 -0.258 0.000 1.087 88 H CA 0.305 56.200 56.048 -0.256 0.000 1.405 88 H CB 0.716 30.041 29.762 -0.728 0.000 1.460 88 H HN 0.590 nan 8.280 nan 0.000 0.538 89 Y N 3.135 123.399 120.300 -0.060 0.000 2.457 89 Y HA 0.103 4.653 4.550 -0.000 0.000 0.263 89 Y C 1.725 177.560 175.900 -0.109 0.000 1.164 89 Y CA 0.892 58.920 58.100 -0.120 0.000 1.274 89 Y CB 0.234 38.598 38.460 -0.159 0.000 1.097 89 Y HN 1.081 nan 8.280 nan 0.000 0.523 90 G N 0.566 109.534 108.800 0.281 0.000 2.552 90 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.265 90 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.265 90 G C 0.761 175.712 174.900 0.085 0.000 1.234 90 G CA 0.441 45.620 45.100 0.132 0.000 0.944 90 G HN 0.304 nan 8.290 nan 0.000 0.568 91 D N -0.452 119.957 120.400 0.016 0.000 2.228 91 D HA -0.030 4.609 4.640 -0.000 0.000 0.203 91 D C 2.637 178.971 176.300 0.057 0.000 0.988 91 D CA 1.521 55.552 54.000 0.052 0.000 0.864 91 D CB -0.186 40.645 40.800 0.051 0.000 0.928 91 D HN 0.297 nan 8.370 nan 0.000 0.469 92 L N 0.664 121.879 121.223 -0.013 0.000 2.191 92 L HA -0.054 4.286 4.340 -0.000 0.000 0.212 92 L C 0.868 177.759 176.870 0.035 0.000 1.103 92 L CA 1.020 55.829 54.840 -0.051 0.000 0.769 92 L CB -0.758 41.027 42.059 -0.456 0.000 0.908 92 L HN 0.114 nan 8.230 nan 0.000 0.438 93 Q N 0.036 119.864 119.800 0.046 0.000 2.247 93 Q HA 0.251 4.590 4.340 -0.000 0.000 0.288 93 Q C 1.195 177.059 176.000 -0.226 0.000 1.079 93 Q CA 0.788 56.615 55.803 0.040 0.000 0.932 93 Q CB -0.108 28.675 28.738 0.075 0.000 1.133 93 Q HN 0.461 nan 8.270 nan 0.000 0.377 94 G N 2.798 111.376 108.800 -0.370 0.000 2.141 94 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.242 94 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.242 94 G C -0.172 174.385 174.900 -0.572 0.000 0.982 94 G CA -0.174 44.255 45.100 -1.118 0.000 0.662 94 G HN 0.466 nan 8.290 nan 0.000 0.527 95 K N 0.239 120.519 120.400 -0.200 0.000 2.207 95 K HA 0.425 4.745 4.320 -0.000 0.000 0.255 95 K C -0.671 175.892 176.600 -0.062 0.000 0.941 95 K CA -0.852 55.407 56.287 -0.046 0.000 0.825 95 K CB 1.630 34.201 32.500 0.119 0.000 1.119 95 K HN 0.174 nan 8.250 nan 0.000 0.430 96 D N 1.942 122.293 120.400 -0.082 0.000 2.401 96 D HA -0.025 4.615 4.640 -0.000 0.000 0.254 96 D C 0.666 176.921 176.300 -0.075 0.000 1.192 96 D CA 0.376 54.298 54.000 -0.130 0.000 0.885 96 D CB 0.787 41.531 40.800 -0.093 0.000 1.147 96 D HN 0.315 nan 8.370 nan 0.000 0.478 97 K N 2.889 123.138 120.400 -0.251 0.000 2.152 97 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 97 K C 1.717 178.360 176.600 0.072 0.000 1.048 97 K CA 1.189 57.366 56.287 -0.184 0.000 0.933 97 K CB -0.026 32.242 32.500 -0.387 0.000 0.721 97 K HN 0.509 nan 8.250 nan 0.000 0.447 98 A N 1.320 124.119 122.820 -0.034 0.000 1.898 98 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 98 A C 1.882 179.454 177.584 -0.021 0.000 1.183 98 A CA 1.032 53.033 52.037 -0.061 0.000 0.622 98 A CB -0.194 18.762 19.000 -0.075 0.000 0.824 98 A HN 0.229 nan 8.150 nan 0.000 0.444 99 E N -0.813 119.395 120.200 0.015 0.000 2.204 99 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 99 E C 1.851 178.515 176.600 0.107 0.000 0.989 99 E CA 1.304 57.725 56.400 0.034 0.000 0.824 99 E CB -0.054 29.662 29.700 0.026 0.000 0.756 99 E HN 0.583 nan 8.360 nan 0.000 0.477 100 T N 1.116 115.809 114.554 0.231 0.000 2.737 100 T HA -0.133 4.217 4.350 -0.000 0.000 0.265 100 T C 1.720 176.695 174.700 0.458 0.000 1.038 100 T CA 0.711 63.087 62.100 0.461 0.000 1.144 100 T CB -0.165 69.140 68.868 0.728 0.000 0.866 100 T HN 0.095 nan 8.240 nan 0.000 0.434 101 L N 0.953 122.310 121.223 0.224 0.000 2.265 101 L HA 0.009 4.348 4.340 -0.000 0.000 0.215 101 L C 1.937 178.797 176.870 -0.017 0.000 1.117 101 L CA 1.699 56.495 54.840 -0.072 0.000 0.782 101 L CB -0.364 41.325 42.059 -0.617 0.000 0.914 101 L HN 0.099 nan 8.230 nan 0.000 0.441 102 K N -0.846 119.553 120.400 -0.001 0.000 2.211 102 K HA -0.091 4.229 4.320 -0.000 0.000 0.201 102 K C 2.023 178.592 176.600 -0.051 0.000 1.052 102 K CA 0.774 57.042 56.287 -0.031 0.000 0.973 102 K CB 0.039 32.518 32.500 -0.036 0.000 0.766 102 K HN 0.243 nan 8.250 nan 0.000 0.466 103 K N 0.060 120.416 120.400 -0.074 0.000 2.167 103 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 103 K C 1.169 177.481 176.600 -0.479 0.000 1.052 103 K CA 1.149 57.258 56.287 -0.297 0.000 0.956 103 K CB 0.203 32.459 32.500 -0.407 0.000 0.735 103 K HN -0.008 nan 8.250 nan 0.000 0.451 104 F N -0.359 119.634 119.950 0.071 0.000 2.553 104 F HA 0.316 4.843 4.527 -0.000 0.000 0.282 104 F C 0.963 176.770 175.800 0.011 0.000 1.089 104 F CA 0.511 58.536 58.000 0.042 0.000 1.411 104 F CB 0.676 39.704 39.000 0.046 0.000 1.125 104 F HN 0.157 nan 8.300 nan 0.000 0.610 105 G N 0.654 109.563 108.800 0.182 0.000 2.619 105 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.686 105 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.686 105 G C 0.182 175.144 174.900 0.103 0.000 1.256 105 G CA -0.125 45.024 45.100 0.083 0.000 0.826 105 G HN 0.201 nan 8.290 nan 0.000 0.619 106 E N -0.068 120.157 120.200 0.042 0.000 2.055 106 E HA -0.231 4.118 4.350 -0.000 0.000 0.209 106 E C 2.131 178.808 176.600 0.129 0.000 1.036 106 E CA 2.615 59.056 56.400 0.068 0.000 0.849 106 E CB -0.226 29.491 29.700 0.029 0.000 0.767 106 E HN 0.712 nan 8.360 nan 0.000 0.461 107 E N -0.301 119.942 120.200 0.072 0.000 2.049 107 E HA -0.310 4.040 4.350 -0.000 0.000 0.198 107 E C 1.986 178.588 176.600 0.004 0.000 1.007 107 E CA 1.807 58.233 56.400 0.044 0.000 0.809 107 E CB -0.148 29.565 29.700 0.023 0.000 0.749 107 E HN 0.014 nan 8.360 nan 0.000 0.450 108 K N -0.239 120.140 120.400 -0.034 0.000 2.211 108 K HA -0.118 4.202 4.320 -0.000 0.000 0.203 108 K C 1.717 178.092 176.600 -0.375 0.000 1.050 108 K CA 1.016 57.152 56.287 -0.251 0.000 0.945 108 K CB -0.421 31.961 32.500 -0.197 0.000 0.732 108 K HN 0.218 nan 8.250 nan 0.000 0.451 109 F N 0.680 120.518 119.950 -0.187 0.000 2.163 109 F HA -0.063 4.464 4.527 -0.000 0.000 0.297 109 F C 1.487 177.294 175.800 0.012 0.000 1.094 109 F CA 1.251 59.217 58.000 -0.058 0.000 1.290 109 F CB -0.165 38.883 39.000 0.080 0.000 1.017 109 F HN 0.076 nan 8.300 nan 0.000 0.483 110 N N -0.050 118.768 118.700 0.198 0.000 2.188 110 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 110 N C 1.795 177.311 175.510 0.010 0.000 1.018 110 N CA 1.819 54.932 53.050 0.106 0.000 0.858 110 N CB -0.921 37.653 38.487 0.146 0.000 0.989 110 N HN 0.281 nan 8.380 nan 0.000 0.426 111 T N 0.678 115.214 114.554 -0.029 0.000 2.684 111 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 111 T C 1.423 176.151 174.700 0.046 0.000 1.036 111 T CA 1.013 63.100 62.100 -0.022 0.000 1.148 111 T CB -0.320 68.499 68.868 -0.082 0.000 0.863 111 T HN 0.211 nan 8.240 nan 0.000 0.436 112 Y N 1.167 121.374 120.300 -0.156 0.000 2.421 112 Y HA 0.128 4.678 4.550 -0.000 0.000 0.292 112 Y C 2.488 178.271 175.900 -0.195 0.000 1.136 112 Y CA 0.031 57.994 58.100 -0.228 0.000 1.255 112 Y CB -0.439 37.821 38.460 -0.334 0.000 0.991 112 Y HN 0.131 nan 8.280 nan 0.000 0.552 113 R N -0.429 120.057 120.500 -0.024 0.000 2.074 113 R HA 0.082 4.422 4.340 -0.000 0.000 0.218 113 R C 1.908 178.227 176.300 0.032 0.000 1.137 113 R CA 0.632 56.732 56.100 -0.000 0.000 0.998 113 R CB 0.137 30.376 30.300 -0.103 0.000 0.895 113 R HN 0.134 nan 8.270 nan 0.000 0.442 114 R N 0.234 120.755 120.500 0.034 0.000 2.334 114 R HA 0.121 4.461 4.340 -0.000 0.000 0.212 114 R C 0.700 177.039 176.300 0.065 0.000 0.897 114 R CA 0.059 56.193 56.100 0.057 0.000 1.056 114 R CB 0.760 31.101 30.300 0.067 0.000 1.046 114 R HN 0.118 nan 8.270 nan 0.000 0.513 115 S N -0.455 115.277 115.700 0.053 0.000 2.596 115 S HA 0.013 4.483 4.470 -0.000 0.000 0.260 115 S C 0.647 175.313 174.600 0.110 0.000 1.336 115 S CA -0.554 57.692 58.200 0.078 0.000 0.993 115 S CB 0.668 63.901 63.200 0.056 0.000 0.923 115 S HN 0.214 nan 8.310 nan 0.000 0.567 116 F N 1.065 121.006 119.950 -0.014 0.000 2.446 116 F HA 0.188 4.715 4.527 -0.000 0.000 0.292 116 F C 0.872 176.653 175.800 -0.032 0.000 1.096 116 F CA 0.886 58.873 58.000 -0.022 0.000 1.438 116 F CB 0.043 39.035 39.000 -0.014 0.000 1.107 116 F HN 0.739 nan 8.300 nan 0.000 0.546 117 D N -1.090 119.251 120.400 -0.098 0.000 2.539 117 D HA 0.173 4.813 4.640 -0.000 0.000 0.232 117 D C -0.674 175.559 176.300 -0.112 0.000 1.256 117 D CA 0.244 54.132 54.000 -0.188 0.000 0.810 117 D CB -0.407 40.330 40.800 -0.104 0.000 1.090 117 D HN -0.005 nan 8.370 nan 0.000 0.519 118 V N 2.745 122.620 119.914 -0.065 0.000 2.270 118 V HA 0.373 4.493 4.120 -0.000 0.000 0.263 118 V C -2.082 173.963 176.094 -0.082 0.000 1.066 118 V CA -1.369 60.912 62.300 -0.032 0.000 0.857 118 V CB 0.380 32.229 31.823 0.044 0.000 1.099 118 V HN 0.104 nan 8.190 nan 0.000 0.476 119 P HA 0.362 nan 4.420 nan 0.000 0.274 119 P C -2.743 174.300 177.300 -0.428 0.000 1.237 119 P CA -1.731 61.201 63.100 -0.279 0.000 0.793 119 P CB 0.644 32.188 31.700 -0.261 0.000 0.977 120 P HA 0.237 nan 4.420 nan 0.000 0.272 120 P C -2.336 174.620 177.300 -0.573 0.000 1.230 120 P CA -1.121 61.400 63.100 -0.966 0.000 0.788 120 P CB -1.196 30.087 31.700 -0.694 0.000 0.949 121 P HA 0.026 nan 4.420 nan 0.000 0.264 121 P C -2.198 175.001 177.300 -0.169 0.000 1.183 121 P CA -0.624 62.347 63.100 -0.216 0.000 0.763 121 P CB -0.905 30.747 31.700 -0.080 0.000 0.807 122 P HA 0.020 nan 4.420 nan 0.000 0.263 122 P C 0.030 177.286 177.300 -0.074 0.000 1.195 122 P CA 0.413 63.432 63.100 -0.135 0.000 0.762 122 P CB 0.477 32.102 31.700 -0.125 0.000 0.799 123 I N 2.814 123.353 120.570 -0.052 0.000 2.556 123 I HA 0.005 4.175 4.170 -0.000 0.000 0.284 123 I C 0.827 176.949 176.117 0.009 0.000 1.114 123 I CA -0.087 61.229 61.300 0.026 0.000 1.418 123 I CB 0.237 38.314 38.000 0.128 0.000 1.394 123 I HN 0.324 nan 8.210 nan 0.000 0.552 124 D N 5.605 126.025 120.400 0.032 0.000 2.472 124 D HA 0.026 4.666 4.640 -0.000 0.000 0.237 124 D C 0.851 177.167 176.300 0.026 0.000 1.141 124 D CA 0.569 54.583 54.000 0.023 0.000 0.875 124 D CB 1.554 42.378 40.800 0.039 0.000 1.192 124 D HN 0.611 nan 8.370 nan 0.000 0.450 125 A N 2.563 125.386 122.820 0.005 0.000 2.067 125 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 125 A C 1.889 179.484 177.584 0.018 0.000 1.158 125 A CA 0.923 52.961 52.037 0.003 0.000 0.661 125 A CB -0.026 18.965 19.000 -0.016 0.000 0.801 125 A HN 0.454 nan 8.150 nan 0.000 0.452 126 S N -0.184 115.529 115.700 0.022 0.000 2.614 126 S HA 0.177 4.647 4.470 -0.000 0.000 0.230 126 S C 0.653 175.273 174.600 0.034 0.000 0.952 126 S CA 0.116 58.329 58.200 0.022 0.000 0.949 126 S CB -0.231 62.978 63.200 0.016 0.000 0.786 126 S HN 0.490 nan 8.310 nan 0.000 0.478 127 S N 2.940 118.675 115.700 0.057 0.000 2.565 127 S HA 0.269 4.739 4.470 -0.000 0.000 0.274 127 S C -1.556 173.078 174.600 0.057 0.000 1.309 127 S CA -1.553 56.701 58.200 0.090 0.000 1.043 127 S CB 0.897 64.188 63.200 0.152 0.000 0.939 127 S HN 0.133 nan 8.310 nan 0.000 0.504 128 P HA 0.059 nan 4.420 nan 0.000 0.242 128 P C 0.007 177.123 177.300 -0.306 0.000 1.197 128 P CA 0.639 63.630 63.100 -0.182 0.000 0.765 128 P CB -0.098 31.428 31.700 -0.290 0.000 0.936 129 F N -0.472 119.539 119.950 0.102 0.000 2.708 129 F HA 0.265 4.792 4.527 -0.000 0.000 0.300 129 F C 1.098 176.959 175.800 0.102 0.000 1.118 129 F CA -0.396 57.677 58.000 0.122 0.000 1.307 129 F CB 0.221 39.314 39.000 0.155 0.000 0.986 129 F HN -0.199 nan 8.300 nan 0.000 0.522 130 S N 0.163 115.990 115.700 0.211 0.000 2.442 130 S HA 0.275 4.745 4.470 -0.000 0.000 0.297 130 S C 0.815 175.517 174.600 0.169 0.000 1.131 130 S CA -0.433 57.873 58.200 0.177 0.000 1.092 130 S CB 1.084 64.355 63.200 0.117 0.000 0.998 130 S HN 0.201 nan 8.310 nan 0.000 0.478 131 Q N 2.510 122.443 119.800 0.222 0.000 2.444 131 Q HA 0.171 4.511 4.340 -0.000 0.000 0.206 131 Q C 0.217 176.343 176.000 0.210 0.000 0.948 131 Q CA 0.309 56.284 55.803 0.286 0.000 0.946 131 Q CB -0.165 28.887 28.738 0.523 0.000 1.027 131 Q HN 0.645 nan 8.270 nan 0.000 0.513 132 K N 0.183 120.645 120.400 0.103 0.000 2.453 132 K HA 0.154 4.474 4.320 -0.000 0.000 0.280 132 K C 0.762 177.400 176.600 0.064 0.000 1.045 132 K CA 1.004 57.316 56.287 0.042 0.000 1.059 132 K CB -0.176 32.324 32.500 -0.000 0.000 0.901 132 K HN 0.315 nan 8.250 nan 0.000 0.475 133 G N 3.037 111.876 108.800 0.065 0.000 2.179 133 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 133 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 133 G C -0.346 174.596 174.900 0.071 0.000 0.977 133 G CA 0.247 45.378 45.100 0.051 0.000 0.641 133 G HN 0.763 nan 8.290 nan 0.000 0.533 134 D N 0.057 120.549 120.400 0.152 0.000 2.488 134 D HA 0.355 4.995 4.640 -0.000 0.000 0.238 134 D C 1.373 177.683 176.300 0.017 0.000 1.138 134 D CA 0.431 54.495 54.000 0.107 0.000 0.873 134 D CB 0.669 41.589 40.800 0.201 0.000 1.183 134 D HN 0.406 nan 8.370 nan 0.000 0.458 135 E N 2.477 122.633 120.200 -0.073 0.000 2.171 135 E HA -0.280 4.070 4.350 -0.000 0.000 0.197 135 E C 1.649 178.123 176.600 -0.211 0.000 0.997 135 E CA 0.869 57.189 56.400 -0.133 0.000 0.810 135 E CB 0.153 29.777 29.700 -0.126 0.000 0.738 135 E HN 0.482 nan 8.360 nan 0.000 0.467 136 R N -0.427 119.873 120.500 -0.333 0.000 2.341 136 R HA -0.148 4.192 4.340 -0.000 0.000 0.213 136 R C 0.296 176.305 176.300 -0.485 0.000 1.082 136 R CA 1.209 57.021 56.100 -0.480 0.000 1.017 136 R CB -0.235 29.669 30.300 -0.659 0.000 0.860 136 R HN 0.299 nan 8.270 nan 0.000 0.473 137 Y N 1.100 121.369 120.300 -0.052 0.000 2.682 137 Y HA 0.258 4.808 4.550 -0.000 0.000 0.251 137 Y C 1.185 177.037 175.900 -0.080 0.000 1.172 137 Y CA -0.921 57.151 58.100 -0.046 0.000 1.186 137 Y CB 0.582 39.026 38.460 -0.028 0.000 1.216 137 Y HN 0.077 nan 8.280 nan 0.000 0.540 138 K N -0.923 119.446 120.400 -0.051 0.000 2.362 138 K HA -0.095 4.225 4.320 -0.000 0.000 0.200 138 K C -0.133 176.416 176.600 -0.086 0.000 1.046 138 K CA 1.367 57.569 56.287 -0.142 0.000 0.952 138 K CB -0.211 32.109 32.500 -0.301 0.000 0.753 138 K HN 0.215 nan 8.250 nan 0.000 0.466 139 Y N 1.482 121.813 120.300 0.052 0.000 2.708 139 Y HA 0.289 4.839 4.550 -0.000 0.000 0.287 139 Y C -0.252 175.686 175.900 0.063 0.000 1.145 139 Y CA -1.253 56.877 58.100 0.051 0.000 1.249 139 Y CB 0.448 38.941 38.460 0.054 0.000 1.152 139 Y HN -0.199 nan 8.280 nan 0.000 0.532 140 V N -0.340 119.674 119.914 0.168 0.000 2.680 140 V HA 0.189 4.309 4.120 -0.000 0.000 0.309 140 V C -0.266 175.833 176.094 0.009 0.000 1.052 140 V CA -1.543 60.804 62.300 0.078 0.000 0.908 140 V CB 2.145 33.927 31.823 -0.069 0.000 1.001 140 V HN -0.004 nan 8.190 nan 0.000 0.431 141 D N 5.243 125.648 120.400 0.008 0.000 2.479 141 D HA 0.046 4.686 4.640 -0.000 0.000 0.257 141 D C -1.497 174.751 176.300 -0.087 0.000 1.230 141 D CA -0.994 52.996 54.000 -0.016 0.000 0.912 141 D CB 1.422 42.225 40.800 0.005 0.000 1.130 141 D HN 0.232 nan 8.370 nan 0.000 0.515 142 P HA -0.175 nan 4.420 nan 0.000 0.217 142 P C 0.997 178.216 177.300 -0.134 0.000 1.148 142 P CA 0.992 64.031 63.100 -0.102 0.000 0.828 142 P CB 0.157 31.822 31.700 -0.059 0.000 0.783 143 N N -0.691 117.948 118.700 -0.102 0.000 2.084 143 N HA -0.121 4.619 4.740 -0.000 0.000 0.190 143 N C 1.754 177.182 175.510 -0.137 0.000 1.030 143 N CA 1.133 54.122 53.050 -0.101 0.000 0.849 143 N CB -0.958 37.492 38.487 -0.061 0.000 1.012 143 N HN 0.024 nan 8.380 nan 0.000 0.423 144 V N 1.773 121.601 119.914 -0.143 0.000 2.809 144 V HA -0.055 4.065 4.120 -0.000 0.000 0.256 144 V C 0.408 176.302 176.094 -0.334 0.000 1.080 144 V CA 0.472 62.677 62.300 -0.157 0.000 1.102 144 V CB -0.273 31.526 31.823 -0.041 0.000 0.705 144 V HN 0.095 nan 8.190 nan 0.000 0.475 145 L N 3.610 124.554 121.223 -0.465 0.000 2.562 145 L HA 0.222 4.561 4.340 -0.000 0.000 0.271 145 L C -1.591 174.959 176.870 -0.533 0.000 1.167 145 L CA -1.557 52.912 54.840 -0.618 0.000 0.917 145 L CB -0.271 41.470 42.059 -0.531 0.000 1.187 145 L HN 0.245 nan 8.230 nan 0.000 0.482 146 P HA 0.048 nan 4.420 nan 0.000 0.269 146 P C -0.256 176.488 177.300 -0.926 0.000 1.209 146 P CA -0.120 62.570 63.100 -0.684 0.000 0.776 146 P CB 0.913 32.200 31.700 -0.688 0.000 0.876 147 E N -0.411 119.315 120.200 -0.790 0.000 2.603 147 E HA 0.177 4.526 4.350 -0.000 0.000 0.211 147 E C -0.007 176.110 176.600 -0.805 0.000 0.995 147 E CA -0.038 55.906 56.400 -0.760 0.000 0.990 147 E CB 0.678 30.155 29.700 -0.371 0.000 1.036 147 E HN 0.539 nan 8.360 nan 0.000 0.475 148 T N -0.328 113.685 114.554 -0.902 0.000 3.066 148 T HA 0.086 4.436 4.350 -0.000 0.000 0.358 148 T C -1.967 172.485 174.700 -0.413 0.000 1.838 148 T CA -0.650 61.151 62.100 -0.499 0.000 1.057 148 T CB 0.964 69.640 68.868 -0.319 0.000 1.814 148 T HN 0.050 nan 8.240 nan 0.000 0.515 149 E N 0.542 120.553 120.200 -0.315 0.000 2.460 149 E HA 0.740 5.090 4.350 -0.000 0.000 0.277 149 E C -1.190 175.236 176.600 -0.291 0.000 1.010 149 E CA -1.107 55.130 56.400 -0.272 0.000 0.838 149 E CB 2.092 31.670 29.700 -0.203 0.000 1.448 149 E HN 0.809 nan 8.360 nan 0.000 0.462 150 S N -0.404 115.135 115.700 -0.268 0.000 2.661 150 S HA 0.340 4.810 4.470 -0.000 0.000 0.285 150 S C 0.258 174.682 174.600 -0.293 0.000 1.138 150 S CA -0.749 57.274 58.200 -0.295 0.000 0.855 150 S CB 1.366 64.381 63.200 -0.309 0.000 1.136 150 S HN 0.497 nan 8.310 nan 0.000 0.484 151 L N 1.446 122.483 121.223 -0.310 0.000 2.083 151 L HA 0.141 4.481 4.340 -0.000 0.000 0.209 151 L C 2.626 179.239 176.870 -0.430 0.000 1.083 151 L CA 2.522 57.208 54.840 -0.257 0.000 0.752 151 L CB -1.340 40.663 42.059 -0.093 0.000 0.899 151 L HN 0.967 nan 8.230 nan 0.000 0.433 152 A N -0.953 121.319 122.820 -0.913 0.000 1.908 152 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 152 A C 2.138 179.507 177.584 -0.358 0.000 1.181 152 A CA 1.936 53.409 52.037 -0.940 0.000 0.627 152 A CB -0.795 17.546 19.000 -1.099 0.000 0.818 152 A HN 0.403 nan 8.150 nan 0.000 0.445 153 L N -0.643 120.402 121.223 -0.296 0.000 2.109 153 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 153 L C 2.572 179.373 176.870 -0.115 0.000 1.086 153 L CA 1.145 55.883 54.840 -0.171 0.000 0.760 153 L CB -0.751 41.206 42.059 -0.171 0.000 0.910 153 L HN 0.197 nan 8.230 nan 0.000 0.437 154 V N -0.089 119.751 119.914 -0.124 0.000 2.255 154 V HA -0.323 3.796 4.120 -0.000 0.000 0.247 154 V C 2.437 178.485 176.094 -0.077 0.000 1.051 154 V CA 2.019 64.278 62.300 -0.069 0.000 1.018 154 V CB -0.377 31.413 31.823 -0.055 0.000 0.641 154 V HN 0.324 nan 8.190 nan 0.000 0.445 155 I N 0.106 120.629 120.570 -0.079 0.000 2.248 155 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 155 I C 2.231 178.306 176.117 -0.070 0.000 1.107 155 I CA 1.620 62.881 61.300 -0.065 0.000 1.373 155 I CB -0.611 37.394 38.000 0.008 0.000 1.055 155 I HN 0.366 nan 8.210 nan 0.000 0.418 156 D N 1.092 121.458 120.400 -0.057 0.000 2.117 156 D HA -0.160 4.479 4.640 -0.000 0.000 0.198 156 D C 2.217 178.491 176.300 -0.043 0.000 0.982 156 D CA 1.318 55.295 54.000 -0.039 0.000 0.828 156 D CB -0.158 40.624 40.800 -0.029 0.000 0.967 156 D HN 0.436 nan 8.370 nan 0.000 0.464 157 R N 0.698 121.165 120.500 -0.056 0.000 2.200 157 R HA 0.122 4.462 4.340 -0.000 0.000 0.208 157 R C 2.177 178.346 176.300 -0.219 0.000 1.033 157 R CA 0.381 56.420 56.100 -0.101 0.000 1.000 157 R CB -1.151 29.120 30.300 -0.048 0.000 0.906 157 R HN 0.209 nan 8.270 nan 0.000 0.462 158 L N 0.180 121.299 121.223 -0.173 0.000 2.044 158 L HA 0.056 4.395 4.340 -0.000 0.000 0.205 158 L C 1.928 178.752 176.870 -0.077 0.000 1.075 158 L CA 1.209 55.953 54.840 -0.160 0.000 0.747 158 L CB -0.230 41.746 42.059 -0.139 0.000 0.903 158 L HN 0.219 nan 8.230 nan 0.000 0.435 159 L N 0.060 121.223 121.223 -0.099 0.000 2.010 159 L HA -0.256 4.084 4.340 -0.000 0.000 0.219 159 L C -0.137 176.755 176.870 0.036 0.000 1.077 159 L CA 2.031 56.830 54.840 -0.068 0.000 0.773 159 L CB -2.114 39.874 42.059 -0.118 0.000 0.892 159 L HN 0.265 nan 8.230 nan 0.000 0.436 160 P HA -0.258 nan 4.420 nan 0.000 0.216 160 P C 1.381 178.703 177.300 0.037 0.000 1.154 160 P CA 1.588 64.702 63.100 0.025 0.000 0.865 160 P CB -0.114 31.601 31.700 0.024 0.000 0.789 161 Y N -0.962 119.289 120.300 -0.082 0.000 2.181 161 Y HA -0.188 4.362 4.550 -0.000 0.000 0.288 161 Y C 2.363 178.213 175.900 -0.084 0.000 1.146 161 Y CA 1.334 59.374 58.100 -0.099 0.000 1.164 161 Y CB -0.926 37.443 38.460 -0.153 0.000 0.982 161 Y HN 0.073 nan 8.280 nan 0.000 0.515 162 W N 1.176 122.354 121.300 -0.202 0.000 2.379 162 W HA -0.235 4.425 4.660 -0.000 0.000 0.307 162 W C 1.773 178.129 176.519 -0.272 0.000 1.200 162 W CA 2.010 59.186 57.345 -0.282 0.000 1.297 162 W CB -0.510 28.819 29.460 -0.218 0.000 1.140 162 W HN 0.214 nan 8.180 nan 0.000 0.507 163 Q N 0.382 120.081 119.800 -0.170 0.000 2.050 163 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 163 Q C 1.841 177.666 176.000 -0.292 0.000 0.980 163 Q CA 2.526 58.182 55.803 -0.245 0.000 0.840 163 Q CB -0.234 28.475 28.738 -0.048 0.000 0.898 163 Q HN 0.152 nan 8.270 nan 0.000 0.424 164 D N -1.157 119.099 120.400 -0.240 0.000 2.214 164 D HA -0.051 4.589 4.640 -0.000 0.000 0.217 164 D C 1.906 178.028 176.300 -0.297 0.000 0.973 164 D CA 0.817 54.686 54.000 -0.217 0.000 0.880 164 D CB -0.098 40.623 40.800 -0.132 0.000 1.031 164 D HN 0.019 nan 8.370 nan 0.000 0.468 165 V N 1.297 120.949 119.914 -0.435 0.000 2.251 165 V HA -0.107 4.013 4.120 -0.000 0.000 0.237 165 V C 2.546 178.276 176.094 -0.605 0.000 1.040 165 V CA 0.912 62.889 62.300 -0.538 0.000 1.005 165 V CB -0.586 30.686 31.823 -0.919 0.000 0.645 165 V HN 0.118 nan 8.190 nan 0.000 0.458 166 I N 0.986 121.012 120.570 -0.907 0.000 2.151 166 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 166 I C 2.674 178.392 176.117 -0.665 0.000 1.080 166 I CA 1.861 62.643 61.300 -0.863 0.000 1.339 166 I CB -0.702 36.850 38.000 -0.747 0.000 1.039 166 I HN 0.349 nan 8.210 nan 0.000 0.409 167 A N 0.535 122.867 122.820 -0.813 0.000 2.070 167 A HA -0.244 4.075 4.320 -0.000 0.000 0.220 167 A C 2.358 179.706 177.584 -0.393 0.000 1.159 167 A CA 1.749 53.355 52.037 -0.718 0.000 0.656 167 A CB -0.512 18.026 19.000 -0.771 0.000 0.800 167 A HN 0.405 nan 8.150 nan 0.000 0.453 168 K N -0.259 119.949 120.400 -0.320 0.000 2.002 168 K HA -0.208 4.111 4.320 -0.000 0.000 0.209 168 K C 1.376 177.897 176.600 -0.131 0.000 1.048 168 K CA 1.815 57.988 56.287 -0.189 0.000 0.930 168 K CB -0.203 32.206 32.500 -0.150 0.000 0.714 168 K HN 0.324 nan 8.250 nan 0.000 0.438 169 D N 0.443 120.781 120.400 -0.103 0.000 2.144 169 D HA -0.131 4.509 4.640 -0.000 0.000 0.200 169 D C 1.871 178.142 176.300 -0.050 0.000 0.978 169 D CA 0.626 54.611 54.000 -0.026 0.000 0.833 169 D CB -0.024 40.828 40.800 0.088 0.000 0.961 169 D HN 0.109 nan 8.370 nan 0.000 0.470 170 L N 0.452 121.602 121.223 -0.121 0.000 2.017 170 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 170 L C 2.239 179.052 176.870 -0.095 0.000 1.073 170 L CA 1.240 56.009 54.840 -0.119 0.000 0.745 170 L CB -0.915 41.001 42.059 -0.238 0.000 0.894 170 L HN 0.064 nan 8.230 nan 0.000 0.432 171 L N -1.360 119.787 121.223 -0.126 0.000 2.551 171 L HA -0.069 4.271 4.340 -0.000 0.000 0.228 171 L C 1.768 178.604 176.870 -0.056 0.000 1.153 171 L CA 0.288 55.074 54.840 -0.091 0.000 0.851 171 L CB -0.309 41.682 42.059 -0.113 0.000 0.959 171 L HN 0.132 nan 8.230 nan 0.000 0.451 172 S N -0.535 115.137 115.700 -0.048 0.000 2.556 172 S HA 0.218 4.688 4.470 -0.000 0.000 0.216 172 S C 1.498 176.094 174.600 -0.007 0.000 0.970 172 S CA 0.570 58.756 58.200 -0.024 0.000 0.912 172 S CB 0.598 63.786 63.200 -0.019 0.000 0.790 172 S HN 0.595 nan 8.310 nan 0.000 0.504 173 G N 1.923 110.720 108.800 -0.006 0.000 2.159 173 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.256 173 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.256 173 G C -0.097 174.818 174.900 0.025 0.000 0.977 173 G CA -0.161 44.946 45.100 0.011 0.000 0.652 173 G HN 0.334 nan 8.290 nan 0.000 0.531 174 K N 0.801 121.215 120.400 0.023 0.000 2.154 174 K HA 0.549 4.869 4.320 -0.000 0.000 0.264 174 K C 0.206 176.832 176.600 0.043 0.000 1.008 174 K CA -0.190 56.119 56.287 0.037 0.000 0.937 174 K CB 0.798 33.320 32.500 0.036 0.000 1.002 174 K HN 0.100 nan 8.250 nan 0.000 0.469 175 T N 1.496 116.081 114.554 0.053 0.000 2.733 175 T HA 0.271 4.621 4.350 -0.000 0.000 0.294 175 T C 0.080 174.816 174.700 0.059 0.000 0.956 175 T CA -0.602 61.531 62.100 0.056 0.000 0.987 175 T CB 0.626 69.530 68.868 0.060 0.000 0.920 175 T HN 0.127 nan 8.240 nan 0.000 0.470 176 V N 5.098 125.062 119.914 0.082 0.000 2.539 176 V HA 0.532 4.652 4.120 -0.000 0.000 0.292 176 V C 0.065 176.238 176.094 0.131 0.000 1.045 176 V CA -0.864 61.516 62.300 0.133 0.000 0.945 176 V CB 1.617 33.549 31.823 0.181 0.000 0.993 176 V HN 0.868 nan 8.190 nan 0.000 0.464 177 M N 5.928 125.614 119.600 0.143 0.000 2.253 177 M HA 0.640 5.119 4.480 -0.000 0.000 0.314 177 M C -1.732 174.670 176.300 0.171 0.000 1.019 177 M CA -0.372 54.996 55.300 0.113 0.000 0.932 177 M CB 1.403 34.029 32.600 0.042 0.000 1.606 177 M HN 0.547 nan 8.290 nan 0.000 0.430 178 I N 4.463 125.127 120.570 0.157 0.000 2.389 178 I HA 0.550 4.720 4.170 -0.000 0.000 0.288 178 I C -0.314 175.870 176.117 0.113 0.000 0.999 178 I CA -0.733 60.671 61.300 0.174 0.000 1.129 178 I CB 1.997 40.100 38.000 0.173 0.000 1.288 178 I HN 0.818 nan 8.210 nan 0.000 0.444 179 A N 5.471 128.354 122.820 0.103 0.000 2.394 179 A HA 0.855 5.174 4.320 -0.000 0.000 0.333 179 A C 0.011 177.646 177.584 0.086 0.000 1.397 179 A CA -0.185 51.894 52.037 0.069 0.000 0.884 179 A CB 0.426 19.452 19.000 0.043 0.000 1.147 179 A HN 0.850 nan 8.150 nan 0.000 0.505 180 A N 2.205 125.084 122.820 0.099 0.000 3.978 180 A HA 0.888 5.207 4.320 -0.000 0.000 0.159 180 A C 0.125 177.792 177.584 0.139 0.000 0.922 180 A CA -0.398 51.751 52.037 0.187 0.000 0.937 180 A CB 0.562 19.675 19.000 0.189 0.000 1.509 180 A HN 0.798 nan 8.150 nan 0.000 0.739 181 H N -2.273 116.864 119.070 0.113 0.000 2.824 181 H HA 0.404 4.960 4.556 -0.000 0.000 0.345 181 H C 1.380 176.722 175.328 0.023 0.000 1.252 181 H CA -0.339 55.773 56.048 0.107 0.000 1.246 181 H CB 1.411 31.284 29.762 0.184 0.000 1.908 181 H HN 0.714 nan 8.280 nan 0.000 0.601 182 G N 0.176 109.058 108.800 0.137 0.000 2.421 182 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 182 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 182 G C 1.190 176.148 174.900 0.097 0.000 1.171 182 G CA 0.578 45.727 45.100 0.082 0.000 0.775 182 G HN 0.532 nan 8.290 nan 0.000 0.543 183 N N 0.906 119.675 118.700 0.115 0.000 2.092 183 N HA -0.125 4.615 4.740 -0.000 0.000 0.189 183 N C 2.794 178.336 175.510 0.054 0.000 1.040 183 N CA 1.778 54.872 53.050 0.073 0.000 0.845 183 N CB -0.439 38.079 38.487 0.052 0.000 1.017 183 N HN 0.425 nan 8.380 nan 0.000 0.426 184 S N 1.717 117.455 115.700 0.064 0.000 2.370 184 S HA -0.084 4.386 4.470 -0.000 0.000 0.226 184 S C 2.236 176.844 174.600 0.014 0.000 1.033 184 S CA 0.868 59.086 58.200 0.030 0.000 1.011 184 S CB -0.823 62.404 63.200 0.045 0.000 0.852 184 S HN 0.222 nan 8.310 nan 0.000 0.457 185 L N 0.703 121.954 121.223 0.047 0.000 2.056 185 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 185 L C 3.161 180.038 176.870 0.011 0.000 1.078 185 L CA 1.253 56.108 54.840 0.024 0.000 0.749 185 L CB -0.409 41.680 42.059 0.051 0.000 0.901 185 L HN 0.296 nan 8.230 nan 0.000 0.433 186 R N -0.224 120.297 120.500 0.036 0.000 2.115 186 R HA -0.061 4.278 4.340 -0.000 0.000 0.226 186 R C 2.338 178.652 176.300 0.023 0.000 1.100 186 R CA 1.001 57.127 56.100 0.042 0.000 0.980 186 R CB -0.474 29.864 30.300 0.064 0.000 0.875 186 R HN 0.394 nan 8.270 nan 0.000 0.445 187 G N 1.379 110.186 108.800 0.010 0.000 2.418 187 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 187 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 187 G C 1.304 176.163 174.900 -0.069 0.000 1.158 187 G CA 0.327 45.427 45.100 -0.001 0.000 0.771 187 G HN 0.170 nan 8.290 nan 0.000 0.545 188 L N 0.822 121.957 121.223 -0.147 0.000 2.141 188 L HA 0.082 4.421 4.340 -0.000 0.000 0.209 188 L C 2.846 179.558 176.870 -0.263 0.000 1.094 188 L CA 1.169 55.824 54.840 -0.307 0.000 0.763 188 L CB -0.314 41.501 42.059 -0.406 0.000 0.908 188 L HN 0.079 nan 8.230 nan 0.000 0.437 189 V N -0.155 119.673 119.914 -0.142 0.000 2.427 189 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 189 V C 2.590 178.656 176.094 -0.048 0.000 1.051 189 V CA 1.936 64.191 62.300 -0.076 0.000 1.048 189 V CB -0.751 31.107 31.823 0.058 0.000 0.666 189 V HN 0.520 nan 8.190 nan 0.000 0.456 190 K N -0.231 120.156 120.400 -0.022 0.000 2.152 190 K HA -0.281 4.039 4.320 -0.000 0.000 0.206 190 K C 2.176 178.755 176.600 -0.035 0.000 1.048 190 K CA 2.123 58.400 56.287 -0.016 0.000 0.933 190 K CB -0.198 32.313 32.500 0.017 0.000 0.721 190 K HN 0.702 nan 8.250 nan 0.000 0.447 191 H N -0.106 118.879 119.070 -0.142 0.000 2.384 191 H HA 0.071 4.627 4.556 -0.000 0.000 0.300 191 H C 1.850 177.072 175.328 -0.176 0.000 1.057 191 H CA 1.287 57.239 56.048 -0.161 0.000 1.370 191 H CB 0.055 29.677 29.762 -0.234 0.000 1.417 191 H HN 0.097 nan 8.280 nan 0.000 0.527 192 L N 0.136 121.218 121.223 -0.236 0.000 2.093 192 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 192 L C 1.768 178.533 176.870 -0.175 0.000 1.085 192 L CA 1.725 56.401 54.840 -0.273 0.000 0.755 192 L CB -0.127 41.671 42.059 -0.434 0.000 0.904 192 L HN 0.456 nan 8.230 nan 0.000 0.435 193 E N -0.931 119.207 120.200 -0.104 0.000 2.460 193 E HA 0.151 4.501 4.350 -0.000 0.000 0.200 193 E C 0.852 177.415 176.600 -0.061 0.000 1.011 193 E CA 0.493 56.872 56.400 -0.035 0.000 0.912 193 E CB 0.655 30.378 29.700 0.038 0.000 0.953 193 E HN 0.415 nan 8.360 nan 0.000 0.494 194 G N 2.391 111.131 108.800 -0.101 0.000 2.303 194 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 194 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 194 G C -0.097 174.759 174.900 -0.073 0.000 1.106 194 G CA -0.282 44.761 45.100 -0.096 0.000 0.900 194 G HN 0.153 nan 8.290 nan 0.000 0.495 195 I N 1.840 122.367 120.570 -0.072 0.000 2.342 195 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 195 I C 1.438 177.485 176.117 -0.117 0.000 1.010 195 I CA -0.233 61.025 61.300 -0.071 0.000 1.308 195 I CB 1.376 39.349 38.000 -0.045 0.000 1.400 195 I HN 0.474 nan 8.210 nan 0.000 0.488 196 S N 2.956 118.585 115.700 -0.119 0.000 2.566 196 S HA -0.020 4.450 4.470 -0.000 0.000 0.280 196 S C 0.649 175.082 174.600 -0.280 0.000 1.343 196 S CA -0.468 57.633 58.200 -0.165 0.000 1.036 196 S CB 0.744 63.874 63.200 -0.117 0.000 0.866 196 S HN 0.603 nan 8.310 nan 0.000 0.526 197 D N 1.829 121.985 120.400 -0.406 0.000 2.221 197 D HA -0.012 4.628 4.640 -0.000 0.000 0.204 197 D C 1.804 177.838 176.300 -0.444 0.000 0.982 197 D CA 1.806 55.346 54.000 -0.767 0.000 0.857 197 D CB -0.356 40.040 40.800 -0.672 0.000 0.934 197 D HN 0.723 nan 8.370 nan 0.000 0.475 198 A N -0.412 122.279 122.820 -0.214 0.000 2.197 198 A HA 0.028 4.348 4.320 -0.000 0.000 0.210 198 A C 1.540 179.088 177.584 -0.061 0.000 1.180 198 A CA 0.231 52.211 52.037 -0.094 0.000 0.846 198 A CB 0.398 19.366 19.000 -0.054 0.000 0.884 198 A HN -0.042 nan 8.150 nan 0.000 0.487 199 D N -0.421 119.931 120.400 -0.079 0.000 2.348 199 D HA -0.005 4.634 4.640 -0.000 0.000 0.211 199 D C 1.510 177.792 176.300 -0.029 0.000 0.998 199 D CA 0.312 54.287 54.000 -0.043 0.000 0.873 199 D CB 0.243 41.018 40.800 -0.042 0.000 0.925 199 D HN 0.377 nan 8.370 nan 0.000 0.524 200 I N 1.673 122.212 120.570 -0.051 0.000 2.286 200 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 200 I C 2.160 178.300 176.117 0.037 0.000 1.115 200 I CA 0.852 62.147 61.300 -0.009 0.000 1.392 200 I CB -0.253 37.736 38.000 -0.019 0.000 1.065 200 I HN -0.130 nan 8.210 nan 0.000 0.418 201 A N 0.024 122.871 122.820 0.045 0.000 2.076 201 A HA -0.230 4.089 4.320 -0.000 0.000 0.220 201 A C 2.146 179.759 177.584 0.050 0.000 1.160 201 A CA 1.666 53.740 52.037 0.062 0.000 0.653 201 A CB -0.686 18.352 19.000 0.063 0.000 0.801 201 A HN 0.535 nan 8.150 nan 0.000 0.455 202 K N -1.142 119.280 120.400 0.035 0.000 2.487 202 K HA 0.184 4.504 4.320 -0.000 0.000 0.192 202 K C -0.178 176.445 176.600 0.038 0.000 1.027 202 K CA -0.196 56.110 56.287 0.033 0.000 1.054 202 K CB -0.135 32.378 32.500 0.022 0.000 0.824 202 K HN 0.402 nan 8.250 nan 0.000 0.510 203 L N 1.416 122.666 121.223 0.045 0.000 2.289 203 L HA 0.309 4.649 4.340 -0.000 0.000 0.285 203 L C -1.022 175.886 176.870 0.063 0.000 1.049 203 L CA -0.353 54.520 54.840 0.056 0.000 0.804 203 L CB 1.015 43.110 42.059 0.060 0.000 1.195 203 L HN -0.066 nan 8.230 nan 0.000 0.428 204 N N 4.640 123.379 118.700 0.065 0.000 2.346 204 N HA 0.500 5.240 4.740 -0.000 0.000 0.289 204 N C -1.546 174.013 175.510 0.082 0.000 1.027 204 N CA -0.448 52.638 53.050 0.060 0.000 0.864 204 N CB 1.233 39.741 38.487 0.035 0.000 1.370 204 N HN 0.614 nan 8.380 nan 0.000 0.481 205 I N 4.107 124.731 120.570 0.089 0.000 2.312 205 I HA 0.356 4.526 4.170 -0.000 0.000 0.290 205 I C -1.975 174.181 176.117 0.066 0.000 1.008 205 I CA -2.106 59.275 61.300 0.136 0.000 1.226 205 I CB 1.440 39.517 38.000 0.130 0.000 1.371 205 I HN 0.398 nan 8.210 nan 0.000 0.468 206 P HA 0.014 nan 4.420 nan 0.000 0.266 206 P C -0.167 177.126 177.300 -0.012 0.000 1.195 206 P CA -0.100 62.969 63.100 -0.051 0.000 0.768 206 P CB 0.321 31.907 31.700 -0.192 0.000 0.838 207 T N -0.399 114.136 114.554 -0.033 0.000 2.851 207 T HA 0.430 4.780 4.350 -0.000 0.000 0.298 207 T C 1.215 175.905 174.700 -0.017 0.000 0.977 207 T CA 0.148 62.224 62.100 -0.040 0.000 1.126 207 T CB 0.319 69.158 68.868 -0.048 0.000 0.916 207 T HN 0.817 nan 8.240 nan 0.000 0.529 208 G N 2.896 111.693 108.800 -0.006 0.000 2.179 208 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 208 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 208 G C 0.069 174.985 174.900 0.027 0.000 0.977 208 G CA 0.118 45.225 45.100 0.010 0.000 0.641 208 G HN 0.921 nan 8.290 nan 0.000 0.533 209 I N 1.658 122.258 120.570 0.049 0.000 2.330 209 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 209 I C -2.335 173.876 176.117 0.158 0.000 1.001 209 I CA -2.424 58.934 61.300 0.097 0.000 1.193 209 I CB 1.924 39.973 38.000 0.082 0.000 1.345 209 I HN -0.184 nan 8.210 nan 0.000 0.461 210 P HA 0.129 nan 4.420 nan 0.000 0.267 210 P C -0.722 176.556 177.300 -0.037 0.000 1.209 210 P CA -0.044 63.072 63.100 0.026 0.000 0.763 210 P CB 0.620 32.317 31.700 -0.004 0.000 0.816 211 L N 4.803 125.932 121.223 -0.158 0.000 2.265 211 L HA 0.384 4.724 4.340 -0.000 0.000 0.289 211 L C -0.615 176.007 176.870 -0.414 0.000 1.033 211 L CA -0.837 53.707 54.840 -0.493 0.000 0.814 211 L CB 1.075 42.797 42.059 -0.561 0.000 1.203 211 L HN 0.068 nan 8.230 nan 0.000 0.423 212 V N 5.103 124.627 119.914 -0.649 0.000 2.532 212 V HA 0.438 4.558 4.120 -0.000 0.000 0.295 212 V C -0.622 175.062 176.094 -0.683 0.000 1.041 212 V CA -0.307 61.627 62.300 -0.610 0.000 0.926 212 V CB 1.800 33.113 31.823 -0.850 0.000 0.992 212 V HN 0.458 nan 8.190 nan 0.000 0.457 213 F N 1.756 121.541 119.950 -0.275 0.000 2.539 213 F HA 0.459 4.986 4.527 -0.000 0.000 0.318 213 F C 0.311 176.089 175.800 -0.037 0.000 1.135 213 F CA -0.559 57.362 58.000 -0.130 0.000 0.915 213 F CB 1.915 40.875 39.000 -0.066 0.000 1.176 213 F HN 0.430 nan 8.300 nan 0.000 0.440 214 E N 5.109 125.437 120.200 0.213 0.000 2.055 214 E HA 0.440 4.789 4.350 -0.000 0.000 0.274 214 E C -0.818 175.882 176.600 0.166 0.000 0.949 214 E CA -0.323 56.180 56.400 0.172 0.000 0.775 214 E CB 1.194 30.997 29.700 0.173 0.000 1.097 214 E HN 0.470 nan 8.360 nan 0.000 0.404 215 L N 2.158 123.465 121.223 0.139 0.000 2.400 215 L HA 0.458 4.798 4.340 -0.000 0.000 0.264 215 L C 0.302 177.216 176.870 0.075 0.000 1.061 215 L CA -0.970 53.937 54.840 0.111 0.000 0.799 215 L CB 0.704 42.827 42.059 0.107 0.000 1.240 215 L HN 0.510 nan 8.230 nan 0.000 0.461 216 D N -1.432 119.004 120.400 0.059 0.000 2.621 216 D HA 0.094 4.734 4.640 -0.000 0.000 0.255 216 D C 0.705 177.019 176.300 0.024 0.000 1.122 216 D CA -0.632 53.392 54.000 0.039 0.000 1.096 216 D CB 0.340 41.161 40.800 0.036 0.000 1.282 216 D HN 0.610 nan 8.370 nan 0.000 0.619 217 E N 0.258 120.466 120.200 0.013 0.000 2.187 217 E HA -0.298 4.052 4.350 -0.000 0.000 0.199 217 E C 0.206 176.804 176.600 -0.003 0.000 1.004 217 E CA 1.283 57.683 56.400 0.000 0.000 0.813 217 E CB -0.543 29.157 29.700 0.000 0.000 0.736 217 E HN 0.433 nan 8.360 nan 0.000 0.468 218 N N 0.875 119.582 118.700 0.011 0.000 2.322 218 N HA 0.137 4.877 4.740 -0.000 0.000 0.194 218 N C 0.436 175.972 175.510 0.044 0.000 1.126 218 N CA 0.293 53.355 53.050 0.019 0.000 0.845 218 N CB 0.403 38.902 38.487 0.020 0.000 0.976 218 N HN 0.220 nan 8.380 nan 0.000 0.475 219 L N -0.853 120.398 121.223 0.046 0.000 4.040 219 L HA -0.259 4.081 4.340 -0.000 0.000 0.410 219 L C -0.366 176.578 176.870 0.124 0.000 1.187 219 L CA 1.049 55.950 54.840 0.101 0.000 0.956 219 L CB -1.184 40.955 42.059 0.134 0.000 2.022 219 L HN 0.083 nan 8.230 nan 0.000 0.897 220 K N 0.320 120.761 120.400 0.068 0.000 2.164 220 K HA 0.514 4.834 4.320 -0.000 0.000 0.258 220 K C -2.223 174.414 176.600 0.062 0.000 0.951 220 K CA -2.060 54.251 56.287 0.040 0.000 0.844 220 K CB 1.218 33.727 32.500 0.016 0.000 1.099 220 K HN -0.272 nan 8.250 nan 0.000 0.435 221 P HA -0.066 nan 4.420 nan 0.000 0.261 221 P C 0.643 178.003 177.300 0.101 0.000 1.183 221 P CA 0.458 63.642 63.100 0.141 0.000 0.761 221 P CB 0.527 32.352 31.700 0.207 0.000 0.785 222 S N 3.710 119.471 115.700 0.102 0.000 2.377 222 S HA -0.043 4.427 4.470 -0.000 0.000 0.223 222 S C 0.650 175.291 174.600 0.068 0.000 1.030 222 S CA 0.601 58.845 58.200 0.073 0.000 0.970 222 S CB -0.373 62.868 63.200 0.069 0.000 0.830 222 S HN 0.542 nan 8.310 nan 0.000 0.473 223 K N 1.290 121.743 120.400 0.089 0.000 2.444 223 K HA 0.618 4.938 4.320 -0.000 0.000 0.252 223 K C -3.342 173.312 176.600 0.091 0.000 0.993 223 K CA -2.361 53.970 56.287 0.073 0.000 0.847 223 K CB 1.155 33.692 32.500 0.062 0.000 1.340 223 K HN -0.074 nan 8.250 nan 0.000 0.446 224 P HA -0.033 nan 4.420 nan 0.000 0.271 224 P C -0.223 177.092 177.300 0.024 0.000 1.216 224 P CA -0.127 62.998 63.100 0.042 0.000 0.776 224 P CB 0.935 32.650 31.700 0.026 0.000 0.881 225 S N 2.498 118.098 115.700 -0.167 0.000 2.572 225 S HA 0.260 4.730 4.470 -0.000 0.000 0.267 225 S C -0.281 174.185 174.600 -0.224 0.000 1.361 225 S CA 0.008 57.895 58.200 -0.521 0.000 1.009 225 S CB -0.424 61.950 63.200 -1.376 0.000 0.888 225 S HN 0.593 nan 8.310 nan 0.000 0.553 226 Y N -2.758 117.276 120.300 -0.444 0.000 2.442 226 Y HA 0.619 5.169 4.550 -0.000 0.000 0.330 226 Y C -1.425 174.319 175.900 -0.260 0.000 1.100 226 Y CA -1.774 56.172 58.100 -0.256 0.000 1.034 226 Y CB -0.150 38.233 38.460 -0.127 0.000 1.285 226 Y HN 0.591 nan 8.280 nan 0.000 0.440 227 Y N 3.044 123.322 120.300 -0.035 0.000 2.379 227 Y HA 0.250 4.800 4.550 -0.000 0.000 0.337 227 Y C 1.294 177.210 175.900 0.026 0.000 1.238 227 Y CA -0.399 57.666 58.100 -0.058 0.000 1.405 227 Y CB 0.975 39.413 38.460 -0.036 0.000 1.310 227 Y HN 0.758 nan 8.280 nan 0.000 0.569 228 L N 1.212 122.529 121.223 0.158 0.000 2.610 228 L HA 0.010 4.350 4.340 -0.000 0.000 0.232 228 L C 0.099 177.032 176.870 0.105 0.000 1.149 228 L CA 0.875 55.786 54.840 0.119 0.000 0.872 228 L CB -0.006 42.086 42.059 0.055 0.000 0.992 228 L HN 0.617 nan 8.230 nan 0.000 0.447 229 D N -1.135 119.335 120.400 0.116 0.000 2.472 229 D HA 0.175 4.815 4.640 -0.000 0.000 0.248 229 D C -1.973 174.351 176.300 0.041 0.000 1.271 229 D CA -1.404 52.630 54.000 0.057 0.000 0.888 229 D CB 1.427 42.242 40.800 0.024 0.000 1.337 229 D HN -0.199 nan 8.370 nan 0.000 0.526 230 P HA -0.150 nan 4.420 nan 0.000 0.214 230 P C 1.276 178.565 177.300 -0.018 0.000 1.163 230 P CA 0.980 64.108 63.100 0.046 0.000 0.889 230 P CB 0.525 32.258 31.700 0.054 0.000 0.790 231 E N -0.584 119.606 120.200 -0.015 0.000 2.077 231 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 231 E C 1.929 178.498 176.600 -0.052 0.000 0.989 231 E CA 1.249 57.632 56.400 -0.028 0.000 0.800 231 E CB -0.484 29.206 29.700 -0.016 0.000 0.746 231 E HN 0.069 nan 8.360 nan 0.000 0.452 232 A N 0.951 123.736 122.820 -0.057 0.000 1.969 232 A HA -0.020 4.299 4.320 -0.000 0.000 0.218 232 A C 2.274 179.775 177.584 -0.138 0.000 1.169 232 A CA 1.438 53.430 52.037 -0.075 0.000 0.635 232 A CB -0.470 18.497 19.000 -0.055 0.000 0.810 232 A HN 0.369 nan 8.150 nan 0.000 0.445 233 A N -1.224 121.464 122.820 -0.220 0.000 2.172 233 A HA 0.505 4.825 4.320 -0.000 0.000 0.216 233 A C 1.202 178.618 177.584 -0.279 0.000 1.154 233 A CA 1.344 53.127 52.037 -0.423 0.000 0.701 233 A CB -0.538 17.938 19.000 -0.873 0.000 0.789 233 A HN 1.123 nan 8.150 nan 0.000 0.465 234 A N 0.000 122.725 122.820 -0.158 0.000 2.254 234 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 234 A CA 0.000 51.979 52.037 -0.096 0.000 0.836 234 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 234 A HN 0.000 nan 8.150 nan 0.000 0.486