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 1cr7_1_E DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.031 0.000 1.274 1 A CA 0.000 52.054 52.037 0.029 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 E N 1.727 121.952 120.200 0.043 0.000 2.113 2 E HA 0.625 4.975 4.350 -0.000 0.000 0.273 2 E C -0.714 175.918 176.600 0.054 0.000 0.924 2 E CA -0.154 56.275 56.400 0.048 0.000 0.764 2 E CB 1.073 30.808 29.700 0.058 0.000 1.104 2 E HN 0.558 nan 8.360 nan 0.000 0.406 3 T N 2.958 117.538 114.554 0.043 0.000 2.841 3 T HA 0.424 4.774 4.350 -0.000 0.000 0.283 3 T C -0.898 173.834 174.700 0.052 0.000 1.000 3 T CA -0.568 61.552 62.100 0.034 0.000 0.977 3 T CB 1.496 70.364 68.868 0.000 0.000 0.979 3 T HN 0.193 nan 8.240 nan 0.000 0.446 4 V N 3.322 123.279 119.914 0.071 0.000 2.487 4 V HA 0.816 4.936 4.120 -0.000 0.000 0.298 4 V C -0.360 175.765 176.094 0.052 0.000 1.028 4 V CA -0.748 61.630 62.300 0.129 0.000 0.860 4 V CB 1.675 33.657 31.823 0.264 0.000 0.991 4 V HN 1.098 nan 8.190 nan 0.000 0.427 5 S N 4.318 120.024 115.700 0.010 0.000 2.533 5 S HA 0.927 5.397 4.470 -0.000 0.000 0.271 5 S C -1.077 173.430 174.600 -0.156 0.000 1.143 5 S CA -0.771 57.323 58.200 -0.176 0.000 0.891 5 S CB 2.104 65.189 63.200 -0.192 0.000 1.105 5 S HN 0.987 nan 8.310 nan 0.000 0.468 6 F N -0.705 119.062 119.950 -0.305 0.000 2.711 6 F HA 0.890 5.417 4.527 -0.000 0.000 0.313 6 F C -1.179 174.306 175.800 -0.524 0.000 1.141 6 F CA -1.007 56.702 58.000 -0.485 0.000 0.941 6 F CB 1.325 39.891 39.000 -0.723 0.000 1.349 6 F HN 0.708 nan 8.300 nan 0.000 0.464 7 N N 0.475 118.935 118.700 -0.399 0.000 2.478 7 N HA 0.547 5.287 4.740 -0.000 0.000 0.291 7 N C -2.369 172.892 175.510 -0.415 0.000 1.090 7 N CA -0.455 52.406 53.050 -0.316 0.000 0.911 7 N CB 1.420 39.786 38.487 -0.201 0.000 1.546 7 N HN 0.647 nan 8.380 nan 0.000 0.500 8 F N 2.350 122.330 119.950 0.049 0.000 2.460 8 F HA 0.447 4.974 4.527 -0.000 0.000 0.341 8 F C 1.154 176.842 175.800 -0.187 0.000 1.130 8 F CA -0.815 57.103 58.000 -0.137 0.000 0.962 8 F CB 1.652 40.492 39.000 -0.268 0.000 1.171 8 F HN 0.462 nan 8.300 nan 0.000 0.436 9 N N 0.988 119.673 118.700 -0.025 0.000 2.325 9 N HA 0.038 4.778 4.740 -0.000 0.000 0.182 9 N C -0.131 175.330 175.510 -0.081 0.000 1.088 9 N CA 0.334 53.371 53.050 -0.021 0.000 0.879 9 N CB 0.645 39.130 38.487 -0.003 0.000 0.983 9 N HN 0.612 nan 8.380 nan 0.000 0.471 10 S N -0.995 114.567 115.700 -0.230 0.000 2.611 10 S HA 0.657 5.127 4.470 -0.000 0.000 0.268 10 S C -1.380 172.943 174.600 -0.462 0.000 1.156 10 S CA -0.892 57.184 58.200 -0.207 0.000 0.817 10 S CB 1.294 64.488 63.200 -0.010 0.000 1.122 10 S HN -0.056 nan 8.310 nan 0.000 0.466 11 F N 0.962 120.997 119.950 0.141 0.000 2.603 11 F HA 0.836 5.363 4.527 -0.000 0.000 0.317 11 F C 0.243 176.112 175.800 0.116 0.000 1.066 11 F CA -0.332 57.734 58.000 0.110 0.000 0.941 11 F CB 2.613 41.659 39.000 0.078 0.000 1.291 11 F HN 0.932 nan 8.300 nan 0.000 0.472 12 S N -0.526 115.359 115.700 0.309 0.000 2.536 12 S HA 0.492 4.962 4.470 -0.000 0.000 0.271 12 S C -1.328 173.413 174.600 0.235 0.000 1.134 12 S CA -1.221 57.109 58.200 0.216 0.000 0.897 12 S CB 1.550 64.840 63.200 0.150 0.000 1.094 12 S HN 0.612 nan 8.310 nan 0.000 0.473 13 E N 0.654 120.965 120.200 0.184 0.000 2.415 13 E HA 0.420 4.770 4.350 -0.000 0.000 0.262 13 E C 1.221 177.917 176.600 0.160 0.000 1.038 13 E CA 0.492 57.009 56.400 0.194 0.000 0.921 13 E CB 0.140 29.884 29.700 0.072 0.000 0.950 13 E HN 1.268 nan 8.360 nan 0.000 0.438 14 G N 2.847 111.749 108.800 0.170 0.000 2.234 14 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.235 14 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.235 14 G C 0.211 175.167 174.900 0.093 0.000 0.997 14 G CA 0.153 45.318 45.100 0.108 0.000 0.623 14 G HN 0.685 nan 8.290 nan 0.000 0.514 15 N N 2.101 120.871 118.700 0.116 0.000 2.427 15 N HA 0.296 5.035 4.740 -0.000 0.000 0.269 15 N C -0.498 175.033 175.510 0.035 0.000 1.235 15 N CA -0.743 52.364 53.050 0.095 0.000 0.934 15 N CB 0.931 39.501 38.487 0.139 0.000 1.121 15 N HN 0.146 nan 8.380 nan 0.000 0.480 16 P HA -0.086 nan 4.420 nan 0.000 0.236 16 P C 0.267 177.516 177.300 -0.086 0.000 1.172 16 P CA 0.596 63.677 63.100 -0.031 0.000 0.759 16 P CB 0.179 31.867 31.700 -0.021 0.000 0.843 17 A N -0.844 121.945 122.820 -0.052 0.000 2.308 17 A HA 0.273 4.592 4.320 -0.000 0.000 0.217 17 A C 0.952 178.425 177.584 -0.185 0.000 1.216 17 A CA 0.103 52.074 52.037 -0.110 0.000 0.864 17 A CB -0.258 18.831 19.000 0.149 0.000 0.902 17 A HN 0.172 nan 8.150 nan 0.000 0.499 18 I N 0.303 120.738 120.570 -0.226 0.000 2.498 18 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 18 I C -0.981 174.810 176.117 -0.543 0.000 1.032 18 I CA -0.499 60.569 61.300 -0.387 0.000 1.073 18 I CB 2.252 39.964 38.000 -0.480 0.000 1.251 18 I HN 0.155 nan 8.210 nan 0.000 0.426 19 N N 5.568 123.968 118.700 -0.500 0.000 2.400 19 N HA 0.549 5.289 4.740 -0.000 0.000 0.288 19 N C -1.411 173.826 175.510 -0.455 0.000 1.024 19 N CA -0.557 52.252 53.050 -0.402 0.000 0.894 19 N CB 1.399 39.755 38.487 -0.219 0.000 1.173 19 N HN 0.273 nan 8.380 nan 0.000 0.487 20 F N 1.081 120.995 119.950 -0.059 0.000 2.422 20 F HA 0.399 4.926 4.527 -0.000 0.000 0.333 20 F C 0.449 176.218 175.800 -0.051 0.000 1.095 20 F CA -0.605 57.359 58.000 -0.060 0.000 1.038 20 F CB 1.378 40.343 39.000 -0.058 0.000 1.156 20 F HN 0.153 nan 8.300 nan 0.000 0.483 21 Q N 1.861 121.744 119.800 0.139 0.000 2.263 21 Q HA 0.541 4.881 4.340 -0.000 0.000 0.266 21 Q C 0.010 176.028 176.000 0.030 0.000 1.002 21 Q CA -0.574 55.262 55.803 0.054 0.000 0.790 21 Q CB 2.440 31.188 28.738 0.016 0.000 1.272 21 Q HN 0.976 nan 8.270 nan 0.000 0.435 22 G N 2.338 111.142 108.800 0.006 0.000 2.508 22 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 22 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 22 G C -0.451 174.432 174.900 -0.029 0.000 1.287 22 G CA -0.325 44.762 45.100 -0.021 0.000 0.916 22 G HN 0.671 nan 8.290 nan 0.000 0.574 23 D N 0.913 121.286 120.400 -0.045 0.000 2.395 23 D HA 0.230 4.870 4.640 -0.000 0.000 0.250 23 D C 1.293 177.551 176.300 -0.070 0.000 1.203 23 D CA 0.472 54.437 54.000 -0.058 0.000 0.872 23 D CB -0.172 40.593 40.800 -0.059 0.000 0.941 23 D HN 0.458 nan 8.370 nan 0.000 0.504 24 V N 0.501 120.377 119.914 -0.065 0.000 2.740 24 V HA 0.229 4.349 4.120 -0.000 0.000 0.303 24 V C 0.868 176.823 176.094 -0.232 0.000 1.054 24 V CA 0.130 62.375 62.300 -0.091 0.000 1.106 24 V CB 1.381 33.229 31.823 0.042 0.000 0.957 24 V HN 0.118 nan 8.190 nan 0.000 0.486 25 T N 3.331 117.752 114.554 -0.222 0.000 2.956 25 T HA 0.527 4.877 4.350 -0.000 0.000 0.312 25 T C -1.229 173.354 174.700 -0.195 0.000 1.151 25 T CA -0.440 61.509 62.100 -0.252 0.000 1.024 25 T CB 1.649 70.430 68.868 -0.146 0.000 1.140 25 T HN 0.374 nan 8.240 nan 0.000 0.473 26 V N 6.270 126.063 119.914 -0.202 0.000 2.350 26 V HA 0.444 4.564 4.120 -0.000 0.000 0.276 26 V C 0.579 176.661 176.094 -0.020 0.000 1.028 26 V CA -0.697 61.564 62.300 -0.064 0.000 0.860 26 V CB 0.817 32.630 31.823 -0.017 0.000 0.990 26 V HN 0.790 nan 8.190 nan 0.000 0.453 27 L N 3.542 124.776 121.223 0.018 0.000 2.479 27 L HA 0.224 4.564 4.340 -0.000 0.000 0.248 27 L C 1.944 178.838 176.870 0.039 0.000 1.205 27 L CA -0.012 54.841 54.840 0.022 0.000 0.817 27 L CB 0.658 42.736 42.059 0.032 0.000 1.162 27 L HN 0.809 nan 8.230 nan 0.000 0.486 28 S N -0.258 115.460 115.700 0.031 0.000 2.383 28 S HA -0.215 4.255 4.470 -0.000 0.000 0.229 28 S C 1.112 175.741 174.600 0.048 0.000 1.030 28 S CA 1.417 59.638 58.200 0.035 0.000 1.002 28 S CB -0.943 62.272 63.200 0.025 0.000 0.829 28 S HN 0.870 nan 8.310 nan 0.000 0.467 29 N N 0.830 119.562 118.700 0.053 0.000 2.471 29 N HA 0.279 5.019 4.740 -0.000 0.000 0.205 29 N C 1.187 176.749 175.510 0.088 0.000 1.251 29 N CA 0.263 53.350 53.050 0.061 0.000 0.843 29 N CB -0.212 38.308 38.487 0.055 0.000 1.044 29 N HN 0.552 nan 8.380 nan 0.000 0.461 30 G N 0.376 109.240 108.800 0.107 0.000 2.212 30 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.266 30 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.266 30 G C -0.250 174.806 174.900 0.260 0.000 0.978 30 G CA 0.091 45.287 45.100 0.160 0.000 0.632 30 G HN 0.589 nan 8.290 nan 0.000 0.537 31 N N -0.231 118.592 118.700 0.205 0.000 2.503 31 N HA 0.533 5.273 4.740 -0.000 0.000 0.267 31 N C -0.072 175.540 175.510 0.170 0.000 1.214 31 N CA -0.298 52.890 53.050 0.230 0.000 0.959 31 N CB 0.819 39.390 38.487 0.140 0.000 1.142 31 N HN 0.214 nan 8.380 nan 0.000 0.455 32 I N 1.558 122.191 120.570 0.105 0.000 2.339 32 I HA 0.098 4.268 4.170 -0.000 0.000 0.290 32 I C -0.074 176.031 176.117 -0.019 0.000 0.994 32 I CA -0.360 60.927 61.300 -0.022 0.000 1.191 32 I CB 1.447 39.312 38.000 -0.225 0.000 1.343 32 I HN 0.435 nan 8.210 nan 0.000 0.458 33 Q N 6.114 125.903 119.800 -0.019 0.000 2.303 33 Q HA 0.360 4.700 4.340 -0.000 0.000 0.257 33 Q C 0.028 176.016 176.000 -0.019 0.000 0.941 33 Q CA -0.495 55.306 55.803 -0.003 0.000 0.931 33 Q CB 1.564 30.299 28.738 -0.005 0.000 1.215 33 Q HN 0.747 nan 8.270 nan 0.000 0.437 34 L N 2.217 123.441 121.223 0.001 0.000 2.127 34 L HA 0.056 4.396 4.340 -0.000 0.000 0.203 34 L C 1.145 177.989 176.870 -0.043 0.000 1.080 34 L CA 0.834 55.656 54.840 -0.030 0.000 0.768 34 L CB -0.067 41.953 42.059 -0.065 0.000 0.924 34 L HN 0.690 nan 8.230 nan 0.000 0.444 35 T N -3.131 111.418 114.554 -0.008 0.000 2.940 35 T HA 0.266 4.616 4.350 -0.000 0.000 0.288 35 T C -0.234 174.454 174.700 -0.021 0.000 1.033 35 T CA -0.785 61.301 62.100 -0.023 0.000 1.033 35 T CB 2.104 70.969 68.868 -0.005 0.000 1.079 35 T HN -0.072 nan 8.240 nan 0.000 0.496 36 N N 1.416 120.088 118.700 -0.045 0.000 2.422 36 N HA 0.153 4.893 4.740 -0.000 0.000 0.266 36 N C 0.451 175.917 175.510 -0.073 0.000 1.007 36 N CA -0.656 52.361 53.050 -0.055 0.000 0.941 36 N CB 1.032 39.485 38.487 -0.057 0.000 1.115 36 N HN 0.473 nan 8.380 nan 0.000 0.492 37 L N 3.258 124.431 121.223 -0.082 0.000 2.456 37 L HA 0.041 4.381 4.340 -0.000 0.000 0.224 37 L C 1.436 178.202 176.870 -0.174 0.000 1.148 37 L CA 0.840 55.596 54.840 -0.141 0.000 0.825 37 L CB -0.486 41.504 42.059 -0.115 0.000 0.937 37 L HN 0.578 nan 8.230 nan 0.000 0.450 38 N N -0.856 117.781 118.700 -0.105 0.000 2.236 38 N HA 0.074 4.814 4.740 -0.000 0.000 0.196 38 N C 0.171 175.643 175.510 -0.064 0.000 1.114 38 N CA 0.158 53.162 53.050 -0.076 0.000 0.859 38 N CB 0.687 39.151 38.487 -0.039 0.000 0.982 38 N HN 0.321 nan 8.380 nan 0.000 0.493 39 K N 0.867 121.221 120.400 -0.076 0.000 2.138 39 K HA 0.397 4.717 4.320 -0.000 0.000 0.263 39 K C -0.308 176.255 176.600 -0.062 0.000 0.965 39 K CA -0.569 55.684 56.287 -0.057 0.000 0.868 39 K CB 2.674 35.142 32.500 -0.053 0.000 1.083 39 K HN -0.269 nan 8.250 nan 0.000 0.443 40 V N 2.881 122.772 119.914 -0.037 0.000 2.775 40 V HA -0.007 4.113 4.120 -0.000 0.000 0.299 40 V C 0.425 176.497 176.094 -0.037 0.000 1.062 40 V CA -0.189 62.094 62.300 -0.029 0.000 1.063 40 V CB 0.481 32.299 31.823 -0.008 0.000 0.994 40 V HN 0.926 nan 8.190 nan 0.000 0.483 41 N N 1.655 120.332 118.700 -0.040 0.000 2.714 41 N HA -0.177 4.563 4.740 -0.000 0.000 0.252 41 N C 0.166 175.643 175.510 -0.055 0.000 1.014 41 N CA 0.508 53.531 53.050 -0.045 0.000 0.735 41 N CB -0.408 38.058 38.487 -0.035 0.000 0.924 41 N HN 0.664 nan 8.380 nan 0.000 0.540 42 S N 0.207 115.870 115.700 -0.063 0.000 2.562 42 S HA 0.418 4.888 4.470 -0.000 0.000 0.281 42 S C 0.045 174.593 174.600 -0.085 0.000 1.333 42 S CA -0.305 57.853 58.200 -0.069 0.000 1.052 42 S CB 0.763 63.921 63.200 -0.069 0.000 0.884 42 S HN 0.194 nan 8.310 nan 0.000 0.506 43 V N 3.408 123.270 119.914 -0.087 0.000 2.733 43 V HA 0.776 4.896 4.120 -0.000 0.000 0.306 43 V C 0.360 176.400 176.094 -0.091 0.000 1.084 43 V CA -0.469 61.767 62.300 -0.107 0.000 0.905 43 V CB 1.928 33.684 31.823 -0.111 0.000 1.010 43 V HN 1.009 nan 8.190 nan 0.000 0.424 44 G N 3.959 112.699 108.800 -0.100 0.000 2.701 44 G HA2 0.797 4.757 3.960 -0.000 0.000 0.300 44 G HA3 0.797 4.757 3.960 -0.000 0.000 0.300 44 G C -1.304 173.570 174.900 -0.044 0.000 1.410 44 G CA -0.770 44.294 45.100 -0.060 0.000 1.014 44 G HN 0.576 nan 8.290 nan 0.000 0.509 45 R N 0.387 120.891 120.500 0.007 0.000 2.651 45 R HA 0.695 5.035 4.340 -0.000 0.000 0.278 45 R C -1.848 174.489 176.300 0.062 0.000 1.010 45 R CA -0.930 55.198 56.100 0.048 0.000 0.896 45 R CB 2.954 33.288 30.300 0.057 0.000 1.211 45 R HN 0.426 nan 8.270 nan 0.000 0.456 46 V N 4.741 124.674 119.914 0.032 0.000 2.577 46 V HA 0.574 4.694 4.120 -0.000 0.000 0.303 46 V C -1.288 174.727 176.094 -0.131 0.000 1.042 46 V CA -0.618 61.642 62.300 -0.065 0.000 0.872 46 V CB 1.684 33.462 31.823 -0.075 0.000 0.998 46 V HN 0.569 nan 8.190 nan 0.000 0.423 47 L N 5.762 126.886 121.223 -0.166 0.000 2.354 47 L HA 0.543 4.883 4.340 -0.000 0.000 0.264 47 L C -1.120 175.723 176.870 -0.044 0.000 1.008 47 L CA -1.027 53.731 54.840 -0.137 0.000 0.819 47 L CB 2.025 43.985 42.059 -0.164 0.000 1.339 47 L HN 0.672 nan 8.230 nan 0.000 0.420 48 Y N 1.326 121.589 120.300 -0.061 0.000 2.436 48 Y HA 0.252 4.802 4.550 -0.000 0.000 0.336 48 Y C 1.050 176.841 175.900 -0.181 0.000 1.049 48 Y CA -0.234 57.762 58.100 -0.173 0.000 1.294 48 Y CB 1.390 39.665 38.460 -0.309 0.000 1.179 48 Y HN 0.729 nan 8.280 nan 0.000 0.520 49 A N 6.734 129.223 122.820 -0.553 0.000 1.927 49 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 49 A C 1.388 178.677 177.584 -0.491 0.000 1.185 49 A CA 1.551 53.304 52.037 -0.473 0.000 0.639 49 A CB -0.583 18.174 19.000 -0.404 0.000 0.820 49 A HN 0.815 nan 8.150 nan 0.000 0.451 50 M N 1.370 120.494 119.600 -0.794 0.000 2.211 50 M HA 0.266 4.746 4.480 -0.000 0.000 0.356 50 M C -2.453 173.724 176.300 -0.205 0.000 1.216 50 M CA -2.212 52.822 55.300 -0.444 0.000 1.134 50 M CB 1.189 33.544 32.600 -0.408 0.000 1.564 50 M HN 0.044 nan 8.290 nan 0.000 0.463 51 P HA 0.182 nan 4.420 nan 0.000 0.278 51 P C -1.301 176.031 177.300 0.053 0.000 1.238 51 P CA -0.381 62.698 63.100 -0.034 0.000 0.794 51 P CB 0.994 32.654 31.700 -0.067 0.000 0.955 52 V N 3.967 123.956 119.914 0.125 0.000 2.435 52 V HA 0.319 4.439 4.120 -0.000 0.000 0.290 52 V C 1.007 177.178 176.094 0.128 0.000 1.030 52 V CA -0.767 61.654 62.300 0.202 0.000 0.881 52 V CB 1.357 33.416 31.823 0.392 0.000 0.983 52 V HN 0.531 nan 8.190 nan 0.000 0.445 53 R N 4.898 125.455 120.500 0.094 0.000 2.272 53 R HA 0.245 4.585 4.340 -0.000 0.000 0.334 53 R C 0.906 177.265 176.300 0.099 0.000 1.117 53 R CA -0.204 55.909 56.100 0.021 0.000 0.966 53 R CB 0.198 30.495 30.300 -0.006 0.000 1.049 53 R HN 0.874 nan 8.270 nan 0.000 0.477 54 I N 2.476 123.117 120.570 0.119 0.000 3.428 54 I HA 0.244 4.414 4.170 -0.000 0.000 0.286 54 I C -0.067 176.279 176.117 0.382 0.000 1.287 54 I CA -0.346 61.124 61.300 0.283 0.000 1.396 54 I CB -0.127 38.079 38.000 0.344 0.000 1.062 54 I HN 0.417 nan 8.210 nan 0.000 0.471 55 W N 0.177 121.542 121.300 0.107 0.000 3.275 55 W HA 0.593 5.253 4.660 -0.000 0.000 0.306 55 W C -1.822 174.739 176.519 0.070 0.000 1.259 55 W CA -1.202 56.200 57.345 0.095 0.000 1.194 55 W CB 0.571 30.087 29.460 0.092 0.000 1.375 55 W HN -0.207 nan 8.180 nan 0.000 0.564 56 S N 1.068 116.940 115.700 0.287 0.000 2.478 56 S HA 0.372 4.842 4.470 -0.000 0.000 0.312 56 S C 0.962 175.737 174.600 0.291 0.000 1.094 56 S CA 0.217 58.485 58.200 0.113 0.000 1.081 56 S CB 1.522 64.777 63.200 0.091 0.000 1.007 56 S HN 0.588 nan 8.310 nan 0.000 0.475 57 S N 4.488 120.290 115.700 0.170 0.000 2.453 57 S HA -0.001 4.469 4.470 -0.000 0.000 0.231 57 S C 1.976 176.684 174.600 0.179 0.000 1.005 57 S CA 0.650 59.039 58.200 0.315 0.000 0.949 57 S CB -0.582 62.750 63.200 0.219 0.000 0.774 57 S HN 0.910 nan 8.310 nan 0.000 0.510 58 A N 2.183 125.067 122.820 0.107 0.000 1.902 58 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 58 A C 2.495 180.130 177.584 0.086 0.000 1.181 58 A CA 2.068 54.151 52.037 0.077 0.000 0.623 58 A CB -1.180 17.849 19.000 0.048 0.000 0.818 58 A HN 0.758 nan 8.150 nan 0.000 0.443 59 T N -6.022 108.596 114.554 0.107 0.000 2.971 59 T HA 0.426 4.776 4.350 -0.000 0.000 0.252 59 T C 1.429 176.198 174.700 0.116 0.000 1.022 59 T CA 1.091 63.249 62.100 0.097 0.000 0.980 59 T CB 0.327 69.247 68.868 0.087 0.000 1.044 59 T HN 1.735 nan 8.240 nan 0.000 0.501 60 G N 1.751 110.654 108.800 0.172 0.000 2.162 60 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 60 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 60 G C -0.167 174.825 174.900 0.153 0.000 0.976 60 G CA 0.072 45.272 45.100 0.166 0.000 0.655 60 G HN 0.706 nan 8.290 nan 0.000 0.533 61 N N -0.540 118.267 118.700 0.178 0.000 2.529 61 N HA 0.494 5.234 4.740 -0.000 0.000 0.278 61 N C 0.063 175.717 175.510 0.241 0.000 1.146 61 N CA -0.410 52.738 53.050 0.163 0.000 0.980 61 N CB 1.680 40.248 38.487 0.135 0.000 1.124 61 N HN 0.090 nan 8.380 nan 0.000 0.458 62 V N 1.023 121.066 119.914 0.215 0.000 2.732 62 V HA 0.606 4.726 4.120 -0.000 0.000 0.310 62 V C 0.315 176.580 176.094 0.285 0.000 1.053 62 V CA -0.901 61.576 62.300 0.294 0.000 0.957 62 V CB 1.518 33.502 31.823 0.268 0.000 1.018 62 V HN 0.752 nan 8.190 nan 0.000 0.452 63 A N 2.408 125.439 122.820 0.350 0.000 2.286 63 A HA 0.709 5.029 4.320 -0.000 0.000 0.286 63 A C 0.235 178.051 177.584 0.388 0.000 1.097 63 A CA -0.228 52.003 52.037 0.323 0.000 0.821 63 A CB 0.583 19.789 19.000 0.342 0.000 1.076 63 A HN 0.747 nan 8.150 nan 0.000 0.490 64 S N -0.173 115.684 115.700 0.262 0.000 2.549 64 S HA 0.774 5.244 4.470 -0.000 0.000 0.297 64 S C -0.870 173.853 174.600 0.205 0.000 1.115 64 S CA -0.268 58.043 58.200 0.184 0.000 1.059 64 S CB 0.746 63.965 63.200 0.030 0.000 1.046 64 S HN 0.798 nan 8.310 nan 0.000 0.506 65 F N 1.151 121.163 119.950 0.104 0.000 2.601 65 F HA 0.847 5.374 4.527 -0.000 0.000 0.309 65 F C -1.624 174.104 175.800 -0.120 0.000 1.089 65 F CA -1.413 56.509 58.000 -0.130 0.000 0.940 65 F CB 0.856 39.705 39.000 -0.251 0.000 1.273 65 F HN 0.382 nan 8.300 nan 0.000 0.450 66 L N 2.384 123.565 121.223 -0.070 0.000 2.362 66 L HA 0.866 5.206 4.340 -0.000 0.000 0.275 66 L C -0.863 175.972 176.870 -0.058 0.000 0.998 66 L CA 0.091 54.897 54.840 -0.056 0.000 0.820 66 L CB 2.041 44.036 42.059 -0.106 0.000 1.270 66 L HN 1.037 nan 8.230 nan 0.000 0.415 67 T N 2.579 117.204 114.554 0.118 0.000 2.932 67 T HA 0.811 5.161 4.350 -0.000 0.000 0.318 67 T C -1.577 173.258 174.700 0.225 0.000 1.265 67 T CA -0.196 62.038 62.100 0.225 0.000 1.036 67 T CB 1.122 70.318 68.868 0.546 0.000 1.209 67 T HN 0.822 nan 8.240 nan 0.000 0.484 68 S N 2.866 118.736 115.700 0.284 0.000 2.546 68 S HA 0.938 5.408 4.470 -0.000 0.000 0.274 68 S C -1.232 173.614 174.600 0.410 0.000 1.121 68 S CA -0.909 57.372 58.200 0.135 0.000 0.887 68 S CB 1.386 64.601 63.200 0.026 0.000 1.094 68 S HN 0.891 nan 8.310 nan 0.000 0.474 69 F N -1.370 118.711 119.950 0.218 0.000 2.693 69 F HA 0.886 5.413 4.527 -0.000 0.000 0.309 69 F C -0.783 175.050 175.800 0.055 0.000 1.129 69 F CA -0.948 57.188 58.000 0.227 0.000 0.948 69 F CB 1.174 40.303 39.000 0.216 0.000 1.315 69 F HN 0.745 nan 8.300 nan 0.000 0.447 70 S N 1.346 117.189 115.700 0.240 0.000 2.536 70 S HA 0.916 5.386 4.470 -0.000 0.000 0.287 70 S C -1.257 173.413 174.600 0.118 0.000 1.101 70 S CA -0.605 57.607 58.200 0.019 0.000 0.950 70 S CB 2.034 65.220 63.200 -0.023 0.000 1.056 70 S HN 1.296 nan 8.310 nan 0.000 0.481 71 F N -0.881 119.058 119.950 -0.020 0.000 2.692 71 F HA 0.889 5.416 4.527 -0.000 0.000 0.320 71 F C -0.809 174.986 175.800 -0.009 0.000 1.123 71 F CA -0.981 56.992 58.000 -0.046 0.000 0.961 71 F CB 1.287 40.215 39.000 -0.120 0.000 1.383 71 F HN 0.791 nan 8.300 nan 0.000 0.483 72 E N 1.466 121.868 120.200 0.337 0.000 2.321 72 E HA 0.522 4.872 4.350 -0.000 0.000 0.278 72 E C -2.015 174.731 176.600 0.243 0.000 0.902 72 E CA -0.908 55.623 56.400 0.218 0.000 0.758 72 E CB 2.277 32.031 29.700 0.090 0.000 1.213 72 E HN 0.828 nan 8.360 nan 0.000 0.426 73 M N 3.471 123.195 119.600 0.207 0.000 2.321 73 M HA 0.414 4.894 4.480 -0.000 0.000 0.315 73 M C -0.799 175.513 176.300 0.020 0.000 1.052 73 M CA -0.674 54.670 55.300 0.074 0.000 0.936 73 M CB 2.237 34.902 32.600 0.107 0.000 1.639 73 M HN 0.263 nan 8.290 nan 0.000 0.433 74 K N 1.948 122.325 120.400 -0.038 0.000 2.427 74 K HA 0.370 4.690 4.320 -0.000 0.000 0.252 74 K C -1.404 175.175 176.600 -0.034 0.000 0.931 74 K CA -0.709 55.566 56.287 -0.021 0.000 0.793 74 K CB 1.671 34.167 32.500 -0.006 0.000 1.211 74 K HN 0.518 nan 8.250 nan 0.000 0.426 75 D N 2.875 123.270 120.400 -0.009 0.000 2.368 75 D HA 0.208 4.848 4.640 -0.000 0.000 0.240 75 D C 0.189 176.501 176.300 0.021 0.000 1.169 75 D CA 0.234 54.240 54.000 0.010 0.000 0.906 75 D CB 0.562 41.375 40.800 0.022 0.000 1.187 75 D HN 0.516 nan 8.370 nan 0.000 0.435 76 I N -3.304 117.297 120.570 0.051 0.000 2.934 76 I HA 0.470 4.640 4.170 -0.000 0.000 0.306 76 I C -0.335 175.853 176.117 0.119 0.000 1.110 76 I CA -1.256 60.089 61.300 0.076 0.000 1.019 76 I CB 1.972 40.015 38.000 0.072 0.000 1.227 76 I HN -0.095 nan 8.210 nan 0.000 0.434 77 K N 2.644 123.109 120.400 0.108 0.000 2.414 77 K HA 0.069 4.389 4.320 -0.000 0.000 0.272 77 K C -0.137 176.506 176.600 0.072 0.000 0.993 77 K CA 0.732 57.065 56.287 0.077 0.000 0.964 77 K CB 0.202 32.729 32.500 0.046 0.000 0.925 77 K HN 0.871 nan 8.250 nan 0.000 0.487 78 D N -0.792 119.585 120.400 -0.037 0.000 2.719 78 D HA -0.249 4.391 4.640 -0.000 0.000 0.170 78 D C -0.133 175.999 176.300 -0.279 0.000 1.631 78 D CA 1.802 55.679 54.000 -0.205 0.000 1.883 78 D CB -1.025 39.557 40.800 -0.363 0.000 1.378 78 D HN 0.451 nan 8.370 nan 0.000 0.448 79 Y N 1.818 122.124 120.300 0.010 0.000 2.307 79 Y HA 0.389 4.939 4.550 -0.000 0.000 0.324 79 Y C 1.035 176.948 175.900 0.023 0.000 1.238 79 Y CA -0.484 57.624 58.100 0.012 0.000 1.280 79 Y CB 0.596 39.060 38.460 0.008 0.000 1.248 79 Y HN -0.241 nan 8.280 nan 0.000 0.508 80 D N 3.149 123.663 120.400 0.189 0.000 2.350 80 D HA 0.177 4.817 4.640 -0.000 0.000 0.249 80 D C -2.519 173.873 176.300 0.152 0.000 1.119 80 D CA -1.788 52.302 54.000 0.150 0.000 0.886 80 D CB 0.965 41.858 40.800 0.156 0.000 1.195 80 D HN 0.175 nan 8.370 nan 0.000 0.437 81 P HA 0.235 nan 4.420 nan 0.000 0.263 81 P C -1.125 176.271 177.300 0.160 0.000 1.247 81 P CA 0.276 63.443 63.100 0.111 0.000 0.876 81 P CB 0.430 32.184 31.700 0.091 0.000 0.928 82 A N 3.204 126.108 122.820 0.140 0.000 2.601 82 A HA 0.444 4.764 4.320 -0.000 0.000 0.291 82 A C -0.288 177.425 177.584 0.216 0.000 1.075 82 A CA -0.468 51.678 52.037 0.182 0.000 0.671 82 A CB 0.871 19.920 19.000 0.082 0.000 1.277 82 A HN 0.276 nan 8.150 nan 0.000 0.417 83 D N -0.601 119.941 120.400 0.237 0.000 2.423 83 D HA 0.447 5.087 4.640 -0.000 0.000 0.208 83 D C 0.746 177.190 176.300 0.240 0.000 1.068 83 D CA 1.618 55.738 54.000 0.200 0.000 0.860 83 D CB 0.913 41.770 40.800 0.095 0.000 0.992 83 D HN 1.324 nan 8.370 nan 0.000 0.504 84 G N -0.304 108.680 108.800 0.307 0.000 2.359 84 G HA2 0.121 4.081 3.960 -0.000 0.000 0.303 84 G HA3 0.121 4.081 3.960 -0.000 0.000 0.303 84 G C -1.610 173.335 174.900 0.074 0.000 1.293 84 G CA -0.987 44.261 45.100 0.248 0.000 0.964 84 G HN 0.022 nan 8.290 nan 0.000 0.531 85 I N 0.129 120.741 120.570 0.070 0.000 2.785 85 I HA 0.758 4.928 4.170 -0.000 0.000 0.302 85 I C -0.402 175.782 176.117 0.111 0.000 1.069 85 I CA -1.075 60.213 61.300 -0.019 0.000 1.045 85 I CB 2.347 40.219 38.000 -0.213 0.000 1.236 85 I HN 0.637 nan 8.210 nan 0.000 0.429 86 I N 4.159 124.802 120.570 0.123 0.000 2.571 86 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 86 I C -1.671 174.651 176.117 0.341 0.000 1.115 86 I CA -0.622 60.795 61.300 0.195 0.000 1.045 86 I CB 1.970 39.976 38.000 0.010 0.000 1.238 86 I HN 0.464 nan 8.210 nan 0.000 0.424 87 F N 9.864 129.966 119.950 0.254 0.000 2.404 87 F HA 0.592 5.119 4.527 -0.000 0.000 0.358 87 F C -1.125 174.756 175.800 0.136 0.000 1.120 87 F CA -0.697 57.317 58.000 0.024 0.000 1.144 87 F CB 0.536 39.570 39.000 0.057 0.000 1.133 87 F HN 0.313 nan 8.300 nan 0.000 0.495 88 F N 5.124 124.611 119.950 -0.771 0.000 2.640 88 F HA 0.854 5.381 4.527 -0.000 0.000 0.324 88 F C -1.690 173.689 175.800 -0.702 0.000 1.077 88 F CA -1.584 56.092 58.000 -0.540 0.000 0.965 88 F CB 1.364 40.206 39.000 -0.264 0.000 1.351 88 F HN 0.170 nan 8.300 nan 0.000 0.487 89 I N 1.808 122.147 120.570 -0.384 0.000 2.499 89 I HA 0.776 4.946 4.170 -0.000 0.000 0.288 89 I C -0.587 175.398 176.117 -0.220 0.000 1.048 89 I CA -0.852 60.066 61.300 -0.637 0.000 1.062 89 I CB 1.678 39.298 38.000 -0.634 0.000 1.238 89 I HN 1.003 nan 8.210 nan 0.000 0.426 90 A N 6.673 129.340 122.820 -0.255 0.000 2.569 90 A HA 0.932 5.252 4.320 -0.000 0.000 0.290 90 A C -2.976 174.479 177.584 -0.215 0.000 1.136 90 A CA -1.743 50.233 52.037 -0.102 0.000 0.710 90 A CB 1.627 20.713 19.000 0.144 0.000 1.303 90 A HN 0.376 nan 8.150 nan 0.000 0.413 91 P HA 0.139 nan 4.420 nan 0.000 0.270 91 P C 0.363 177.576 177.300 -0.145 0.000 1.223 91 P CA 0.058 63.026 63.100 -0.221 0.000 0.785 91 P CB 0.406 31.951 31.700 -0.258 0.000 0.923 92 E N 1.061 121.185 120.200 -0.125 0.000 2.267 92 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 92 E C 0.404 176.956 176.600 -0.080 0.000 0.998 92 E CA 1.324 57.662 56.400 -0.105 0.000 0.830 92 E CB -0.674 28.967 29.700 -0.098 0.000 0.751 92 E HN 0.472 nan 8.360 nan 0.000 0.491 93 D N 0.942 121.304 120.400 -0.064 0.000 2.325 93 D HA -0.038 4.602 4.640 -0.000 0.000 0.225 93 D C 0.273 176.552 176.300 -0.034 0.000 1.096 93 D CA -0.071 53.903 54.000 -0.044 0.000 0.844 93 D CB -0.045 40.737 40.800 -0.030 0.000 0.925 93 D HN -0.036 nan 8.370 nan 0.000 0.513 94 T N 0.173 114.705 114.554 -0.037 0.000 2.934 94 T HA 0.102 4.452 4.350 -0.000 0.000 0.306 94 T C -0.293 174.397 174.700 -0.016 0.000 1.042 94 T CA 0.234 62.326 62.100 -0.013 0.000 1.145 94 T CB 0.429 69.314 68.868 0.029 0.000 0.982 94 T HN 0.081 nan 8.240 nan 0.000 0.544 95 Q N 2.775 122.557 119.800 -0.029 0.000 2.565 95 Q HA 0.421 4.761 4.340 -0.000 0.000 0.294 95 Q C -0.410 175.548 176.000 -0.071 0.000 1.005 95 Q CA -0.773 55.005 55.803 -0.040 0.000 0.771 95 Q CB 1.815 30.532 28.738 -0.034 0.000 1.486 95 Q HN 0.742 nan 8.270 nan 0.000 0.422 96 I N 2.822 123.346 120.570 -0.076 0.000 2.618 96 I HA 0.074 4.244 4.170 -0.000 0.000 0.284 96 I C -1.850 174.213 176.117 -0.090 0.000 1.146 96 I CA -1.379 59.858 61.300 -0.106 0.000 1.425 96 I CB 0.147 38.094 38.000 -0.089 0.000 1.383 96 I HN 0.174 nan 8.210 nan 0.000 0.562 97 P HA 0.012 nan 4.420 nan 0.000 0.261 97 P C -0.348 176.918 177.300 -0.057 0.000 1.183 97 P CA -0.103 62.951 63.100 -0.077 0.000 0.761 97 P CB 0.449 32.094 31.700 -0.091 0.000 0.785 98 A N 4.034 126.830 122.820 -0.040 0.000 2.565 98 A HA 0.385 4.705 4.320 -0.000 0.000 0.237 98 A C 1.505 179.072 177.584 -0.028 0.000 1.053 98 A CA 0.543 52.562 52.037 -0.031 0.000 0.755 98 A CB -1.052 17.935 19.000 -0.022 0.000 0.980 98 A HN 0.928 nan 8.150 nan 0.000 0.506 99 G N 1.735 110.519 108.800 -0.027 0.000 2.273 99 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.280 99 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.280 99 G C 0.442 175.327 174.900 -0.026 0.000 1.047 99 G CA 0.667 45.754 45.100 -0.022 0.000 0.869 99 G HN 1.686 nan 8.290 nan 0.000 0.502 100 S N -0.770 114.907 115.700 -0.039 0.000 2.549 100 S HA 0.377 4.847 4.470 -0.000 0.000 0.286 100 S C 1.872 176.450 174.600 -0.037 0.000 1.314 100 S CA 0.074 58.245 58.200 -0.048 0.000 1.062 100 S CB 0.140 63.296 63.200 -0.073 0.000 0.865 100 S HN 1.051 nan 8.310 nan 0.000 0.498 101 I N 2.645 123.200 120.570 -0.026 0.000 3.883 101 I HA 0.397 4.567 4.170 -0.000 0.000 0.326 101 I C 1.201 177.303 176.117 -0.025 0.000 1.283 101 I CA 0.089 61.380 61.300 -0.016 0.000 1.161 101 I CB -1.052 36.953 38.000 0.008 0.000 1.012 101 I HN 0.833 nan 8.210 nan 0.000 0.421 102 G N 1.943 110.716 108.800 -0.045 0.000 2.583 102 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.292 102 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.292 102 G C 0.762 175.641 174.900 -0.035 0.000 1.203 102 G CA 0.426 45.489 45.100 -0.061 0.000 0.987 102 G HN 1.426 nan 8.290 nan 0.000 0.554 103 G N -1.013 107.765 108.800 -0.038 0.000 2.634 103 G HA2 0.132 4.092 3.960 -0.000 0.000 0.309 103 G HA3 0.132 4.092 3.960 -0.000 0.000 0.309 103 G C 1.934 176.856 174.900 0.037 0.000 1.265 103 G CA 2.281 47.371 45.100 -0.017 0.000 0.998 103 G HN 2.488 nan 8.290 nan 0.000 0.551 104 G N -0.354 108.536 108.800 0.150 0.000 2.708 104 G HA2 0.201 4.161 3.960 -0.000 0.000 0.210 104 G HA3 0.201 4.161 3.960 -0.000 0.000 0.210 104 G C 1.718 176.667 174.900 0.083 0.000 1.141 104 G CA 2.174 47.434 45.100 0.265 0.000 0.788 104 G HN 1.854 nan 8.290 nan 0.000 0.531 105 T N -1.610 112.939 114.554 -0.008 0.000 3.113 105 T HA 0.168 4.518 4.350 -0.000 0.000 0.256 105 T C 1.581 176.139 174.700 -0.236 0.000 1.131 105 T CA 0.223 62.209 62.100 -0.190 0.000 1.074 105 T CB -0.226 68.566 68.868 -0.126 0.000 0.944 105 T HN 0.364 nan 8.240 nan 0.000 0.516 106 L N 0.416 121.539 121.223 -0.168 0.000 4.137 106 L HA -0.258 4.082 4.340 -0.000 0.000 0.421 106 L C 1.478 178.168 176.870 -0.301 0.000 1.162 106 L CA 0.515 55.230 54.840 -0.208 0.000 0.978 106 L CB -2.263 39.675 42.059 -0.201 0.000 1.957 106 L HN 0.698 nan 8.230 nan 0.000 0.978 107 G N -0.955 107.676 108.800 -0.281 0.000 2.155 107 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 107 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 107 G C 0.494 175.121 174.900 -0.455 0.000 0.983 107 G CA 0.718 45.633 45.100 -0.308 0.000 0.676 107 G HN 1.093 nan 8.290 nan 0.000 0.528 108 V N -2.814 116.747 119.914 -0.588 0.000 3.398 108 V HA 0.693 4.813 4.120 -0.000 0.000 0.298 108 V C 0.688 176.409 176.094 -0.623 0.000 1.496 108 V CA 1.114 62.911 62.300 -0.838 0.000 1.044 108 V CB 0.229 31.123 31.823 -1.549 0.000 0.880 108 V HN 1.502 nan 8.190 nan 0.000 0.443 109 S N 0.676 116.146 115.700 -0.383 0.000 2.697 109 S HA 0.705 5.175 4.470 -0.000 0.000 0.289 109 S C -0.753 173.778 174.600 -0.114 0.000 1.149 109 S CA -0.068 58.029 58.200 -0.172 0.000 0.850 109 S CB 2.271 65.403 63.200 -0.113 0.000 1.151 109 S HN 0.492 nan 8.310 nan 0.000 0.491 110 D N 0.223 120.595 120.400 -0.047 0.000 2.440 110 D HA 0.303 4.943 4.640 -0.000 0.000 0.269 110 D C 1.155 177.471 176.300 0.027 0.000 1.249 110 D CA -0.285 53.706 54.000 -0.014 0.000 1.055 110 D CB -0.910 39.894 40.800 0.006 0.000 1.104 110 D HN 0.448 nan 8.370 nan 0.000 0.561 111 T N -0.885 113.706 114.554 0.062 0.000 2.881 111 T HA -0.095 4.255 4.350 -0.000 0.000 0.270 111 T C 1.336 176.169 174.700 0.222 0.000 1.068 111 T CA 0.953 63.130 62.100 0.128 0.000 1.131 111 T CB -0.098 68.817 68.868 0.078 0.000 0.871 111 T HN 0.310 nan 8.240 nan 0.000 0.479 112 K N 0.487 120.983 120.400 0.160 0.000 2.459 112 K HA 0.209 4.529 4.320 -0.000 0.000 0.193 112 K C 1.603 178.346 176.600 0.239 0.000 1.030 112 K CA 0.577 56.985 56.287 0.202 0.000 1.026 112 K CB -0.126 32.437 32.500 0.104 0.000 0.809 112 K HN 0.477 nan 8.250 nan 0.000 0.504 113 G N 1.053 109.888 108.800 0.058 0.000 2.132 113 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.228 113 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.228 113 G C 0.107 174.967 174.900 -0.068 0.000 1.000 113 G CA 0.232 45.178 45.100 -0.257 0.000 0.693 113 G HN 0.540 nan 8.290 nan 0.000 0.515 114 A N -0.809 122.017 122.820 0.011 0.000 2.320 114 A HA 1.096 5.416 4.320 -0.000 0.000 0.334 114 A C 0.699 178.346 177.584 0.105 0.000 1.147 114 A CA 0.346 52.412 52.037 0.048 0.000 0.820 114 A CB 1.876 20.888 19.000 0.021 0.000 1.218 114 A HN 2.075 nan 8.150 nan 0.000 0.482 115 G N -0.853 108.045 108.800 0.165 0.000 2.428 115 G HA2 0.452 4.412 3.960 -0.000 0.000 0.304 115 G HA3 0.452 4.412 3.960 -0.000 0.000 0.304 115 G C -1.581 173.467 174.900 0.247 0.000 1.303 115 G CA -0.624 44.625 45.100 0.249 0.000 0.825 115 G HN 0.968 nan 8.290 nan 0.000 0.484 116 H N -0.071 119.124 119.070 0.208 0.000 2.632 116 H HA 0.611 5.167 4.556 -0.000 0.000 0.258 116 H C -0.821 174.628 175.328 0.200 0.000 1.278 116 H CA -0.888 55.217 56.048 0.095 0.000 1.352 116 H CB 0.085 29.879 29.762 0.053 0.000 1.418 116 H HN 0.540 nan 8.280 nan 0.000 0.513 117 F N 1.355 121.370 119.950 0.109 0.000 2.770 117 F HA 0.563 5.090 4.527 -0.000 0.000 0.313 117 F C -2.396 173.418 175.800 0.023 0.000 1.154 117 F CA -1.093 56.920 58.000 0.021 0.000 0.923 117 F CB 0.762 39.746 39.000 -0.026 0.000 1.301 117 F HN -0.036 nan 8.300 nan 0.000 0.449 118 V N 1.116 121.044 119.914 0.023 0.000 2.735 118 V HA 0.992 5.112 4.120 -0.000 0.000 0.310 118 V C -0.076 176.116 176.094 0.164 0.000 1.061 118 V CA 0.034 62.309 62.300 -0.043 0.000 0.913 118 V CB 1.441 33.252 31.823 -0.021 0.000 1.005 118 V HN 1.386 nan 8.190 nan 0.000 0.428 119 G N 2.236 111.151 108.800 0.193 0.000 2.506 119 G HA2 0.578 4.537 3.960 -0.000 0.000 0.292 119 G HA3 0.578 4.537 3.960 -0.000 0.000 0.292 119 G C -2.088 172.958 174.900 0.243 0.000 1.425 119 G CA -0.455 44.802 45.100 0.262 0.000 0.788 119 G HN 0.569 nan 8.290 nan 0.000 0.490 120 V N 1.132 121.224 119.914 0.295 0.000 2.407 120 V HA 0.503 4.623 4.120 -0.000 0.000 0.291 120 V C -0.102 175.961 176.094 -0.052 0.000 1.018 120 V CA -0.712 61.678 62.300 0.150 0.000 0.842 120 V CB 0.996 33.007 31.823 0.314 0.000 0.996 120 V HN 0.942 nan 8.190 nan 0.000 0.426 121 E N 3.922 123.966 120.200 -0.260 0.000 2.214 121 E HA 0.675 5.025 4.350 -0.000 0.000 0.274 121 E C -1.546 174.584 176.600 -0.782 0.000 0.977 121 E CA -0.729 55.479 56.400 -0.320 0.000 0.827 121 E CB 1.744 31.380 29.700 -0.107 0.000 1.130 121 E HN 0.439 nan 8.360 nan 0.000 0.394 122 F N 1.497 121.381 119.950 -0.110 0.000 2.451 122 F HA 0.223 4.750 4.527 -0.000 0.000 0.367 122 F C -0.284 175.505 175.800 -0.018 0.000 1.100 122 F CA -0.962 56.914 58.000 -0.208 0.000 1.171 122 F CB 1.040 39.862 39.000 -0.297 0.000 1.405 122 F HN 0.433 nan 8.300 nan 0.000 0.482 123 D N 1.513 121.879 120.400 -0.057 0.000 2.295 123 D HA 0.131 4.771 4.640 -0.000 0.000 0.248 123 D C 0.991 177.351 176.300 0.100 0.000 1.154 123 D CA 0.160 54.117 54.000 -0.072 0.000 0.857 123 D CB 1.435 41.962 40.800 -0.455 0.000 1.117 123 D HN 0.523 nan 8.370 nan 0.000 0.468 124 T N 0.984 115.675 114.554 0.229 0.000 3.085 124 T HA 0.160 4.510 4.350 -0.000 0.000 0.264 124 T C -0.028 174.829 174.700 0.262 0.000 1.019 124 T CA -0.394 61.856 62.100 0.251 0.000 0.910 124 T CB -0.303 68.718 68.868 0.255 0.000 1.059 124 T HN 0.326 nan 8.240 nan 0.000 0.542 125 Y N 0.892 121.286 120.300 0.157 0.000 2.396 125 Y HA 0.579 5.129 4.550 -0.000 0.000 0.332 125 Y C -0.654 175.360 175.900 0.190 0.000 1.034 125 Y CA -1.137 57.054 58.100 0.152 0.000 1.057 125 Y CB 2.259 40.797 38.460 0.131 0.000 1.220 125 Y HN 0.028 nan 8.280 nan 0.000 0.440 126 S N 4.968 120.361 115.700 -0.511 0.000 2.416 126 S HA 0.269 4.739 4.470 -0.000 0.000 0.302 126 S C -0.947 173.575 174.600 -0.131 0.000 1.120 126 S CA -0.423 57.655 58.200 -0.202 0.000 1.067 126 S CB -0.898 62.191 63.200 -0.186 0.000 1.057 126 S HN 0.694 nan 8.310 nan 0.000 0.518 127 N N 2.699 121.505 118.700 0.177 0.000 2.437 127 N HA 0.145 4.885 4.740 -0.000 0.000 0.243 127 N C 1.091 176.642 175.510 0.067 0.000 1.041 127 N CA -0.343 52.831 53.050 0.207 0.000 0.940 127 N CB 1.371 40.041 38.487 0.304 0.000 1.133 127 N HN 0.563 nan 8.380 nan 0.000 0.506 128 S N 1.473 117.179 115.700 0.010 0.000 2.442 128 S HA -0.213 4.257 4.470 -0.000 0.000 0.236 128 S C 1.533 176.094 174.600 -0.065 0.000 1.007 128 S CA 0.675 58.863 58.200 -0.019 0.000 0.965 128 S CB -0.179 63.009 63.200 -0.019 0.000 0.773 128 S HN 0.721 nan 8.310 nan 0.000 0.504 129 E N 1.044 121.135 120.200 -0.181 0.000 2.347 129 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 129 E C 0.465 176.881 176.600 -0.306 0.000 1.008 129 E CA 0.805 57.020 56.400 -0.310 0.000 0.852 129 E CB -0.503 28.896 29.700 -0.503 0.000 0.783 129 E HN 0.853 nan 8.360 nan 0.000 0.505 130 Y N 0.761 121.096 120.300 0.060 0.000 2.660 130 Y HA 0.282 4.832 4.550 -0.000 0.000 0.254 130 Y C 0.099 176.027 175.900 0.046 0.000 1.176 130 Y CA -0.745 57.390 58.100 0.059 0.000 1.195 130 Y CB 0.312 38.821 38.460 0.082 0.000 1.190 130 Y HN -0.124 nan 8.280 nan 0.000 0.535 131 N N 1.304 120.076 118.700 0.119 0.000 2.735 131 N HA -0.193 4.547 4.740 -0.000 0.000 0.248 131 N C -1.122 174.413 175.510 0.040 0.000 1.083 131 N CA 0.928 54.016 53.050 0.063 0.000 0.703 131 N CB -0.879 37.642 38.487 0.056 0.000 1.005 131 N HN 0.428 nan 8.380 nan 0.000 0.550 132 D N 0.922 121.358 120.400 0.061 0.000 2.399 132 D HA 0.220 4.860 4.640 -0.000 0.000 0.241 132 D C -1.793 174.432 176.300 -0.124 0.000 1.133 132 D CA -0.680 53.315 54.000 -0.009 0.000 0.890 132 D CB 0.555 41.431 40.800 0.127 0.000 1.201 132 D HN 0.133 nan 8.370 nan 0.000 0.432 133 P HA 0.124 nan 4.420 nan 0.000 0.272 133 P C -1.907 175.325 177.300 -0.113 0.000 1.240 133 P CA -0.957 62.009 63.100 -0.223 0.000 0.791 133 P CB 0.226 31.729 31.700 -0.328 0.000 0.978 134 P HA -0.045 nan 4.420 nan 0.000 0.239 134 P C -0.008 177.298 177.300 0.010 0.000 1.184 134 P CA 1.022 64.107 63.100 -0.025 0.000 0.760 134 P CB -0.076 31.612 31.700 -0.021 0.000 0.884 135 T N -4.079 110.514 114.554 0.065 0.000 2.888 135 T HA 0.389 4.739 4.350 -0.000 0.000 0.288 135 T C -0.378 174.490 174.700 0.281 0.000 1.063 135 T CA -0.878 61.293 62.100 0.119 0.000 1.010 135 T CB 0.871 69.801 68.868 0.104 0.000 1.214 135 T HN -0.299 nan 8.240 nan 0.000 0.533 136 D N 1.746 122.288 120.400 0.238 0.000 2.378 136 D HA 0.336 4.976 4.640 -0.000 0.000 0.238 136 D C 0.392 176.985 176.300 0.487 0.000 1.180 136 D CA 0.703 54.889 54.000 0.311 0.000 0.895 136 D CB 0.185 41.084 40.800 0.167 0.000 1.192 136 D HN 0.831 nan 8.370 nan 0.000 0.438 137 H N -2.916 116.421 119.070 0.444 0.000 2.932 137 H HA 0.518 5.074 4.556 -0.000 0.000 0.307 137 H C -1.613 173.842 175.328 0.212 0.000 1.391 137 H CA -0.939 55.322 56.048 0.356 0.000 1.130 137 H CB 0.006 29.881 29.762 0.187 0.000 1.836 137 H HN 0.104 nan 8.280 nan 0.000 0.522 138 V N 0.231 120.203 119.914 0.096 0.000 2.555 138 V HA 0.729 4.849 4.120 -0.000 0.000 0.302 138 V C 0.452 176.527 176.094 -0.033 0.000 1.038 138 V CA 0.063 62.223 62.300 -0.234 0.000 0.887 138 V CB 1.462 33.086 31.823 -0.333 0.000 0.991 138 V HN 1.094 nan 8.190 nan 0.000 0.434 139 G N 3.570 112.315 108.800 -0.092 0.000 2.690 139 G HA2 0.697 4.657 3.960 -0.000 0.000 0.293 139 G HA3 0.697 4.657 3.960 -0.000 0.000 0.293 139 G C -1.533 173.367 174.900 -0.001 0.000 1.399 139 G CA -0.634 44.486 45.100 0.033 0.000 0.890 139 G HN 0.402 nan 8.290 nan 0.000 0.485 140 I N 1.610 122.204 120.570 0.040 0.000 2.336 140 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 140 I C -0.976 175.170 176.117 0.048 0.000 0.991 140 I CA -0.769 60.565 61.300 0.057 0.000 1.227 140 I CB 1.491 39.531 38.000 0.067 0.000 1.366 140 I HN 0.286 nan 8.210 nan 0.000 0.466 141 D N 6.174 126.607 120.400 0.054 0.000 2.308 141 D HA 0.396 5.036 4.640 -0.000 0.000 0.242 141 D C -0.466 175.739 176.300 -0.159 0.000 1.059 141 D CA -0.203 53.795 54.000 -0.004 0.000 0.830 141 D CB 2.820 43.708 40.800 0.146 0.000 1.161 141 D HN 0.072 nan 8.370 nan 0.000 0.494 142 V N 3.066 122.849 119.914 -0.218 0.000 2.305 142 V HA 0.240 4.360 4.120 -0.000 0.000 0.275 142 V C 0.569 176.436 176.094 -0.378 0.000 1.020 142 V CA -0.799 61.340 62.300 -0.268 0.000 0.811 142 V CB 0.256 32.006 31.823 -0.122 0.000 1.031 142 V HN 0.696 nan 8.190 nan 0.000 0.439 143 N N 1.759 120.049 118.700 -0.682 0.000 2.753 143 N HA -0.195 4.544 4.740 -0.000 0.000 0.251 143 N C 0.115 175.378 175.510 -0.412 0.000 1.097 143 N CA 1.092 53.788 53.050 -0.590 0.000 0.786 143 N CB -0.376 37.953 38.487 -0.264 0.000 1.137 143 N HN 0.775 nan 8.380 nan 0.000 0.566 144 S N -1.262 114.182 115.700 -0.426 0.000 2.565 144 S HA 0.372 4.842 4.470 -0.000 0.000 0.274 144 S C 0.367 175.004 174.600 0.062 0.000 1.144 144 S CA -0.338 57.825 58.200 -0.061 0.000 0.849 144 S CB 1.336 64.501 63.200 -0.058 0.000 1.103 144 S HN 0.421 nan 8.310 nan 0.000 0.455 145 V N 0.035 119.978 119.914 0.047 0.000 3.623 145 V HA 0.367 4.487 4.120 -0.000 0.000 0.271 145 V C 0.546 176.652 176.094 0.021 0.000 1.248 145 V CA 0.930 63.231 62.300 0.001 0.000 1.156 145 V CB -0.510 31.189 31.823 -0.205 0.000 0.870 145 V HN 0.754 nan 8.190 nan 0.000 0.453 146 D N 2.068 122.490 120.400 0.036 0.000 2.483 146 D HA 0.192 4.832 4.640 -0.000 0.000 0.220 146 D C 0.286 176.619 176.300 0.056 0.000 1.173 146 D CA 0.236 54.290 54.000 0.090 0.000 0.964 146 D CB 0.326 41.186 40.800 0.100 0.000 1.046 146 D HN 0.421 nan 8.370 nan 0.000 0.517 147 S N 1.640 117.384 115.700 0.072 0.000 2.599 147 S HA -0.058 4.412 4.470 -0.000 0.000 0.303 147 S C 1.813 176.432 174.600 0.033 0.000 1.267 147 S CA -0.562 57.673 58.200 0.058 0.000 1.055 147 S CB 1.358 64.612 63.200 0.090 0.000 0.790 147 S HN 0.361 nan 8.310 nan 0.000 0.500 148 V N 2.832 122.758 119.914 0.021 0.000 2.667 148 V HA 0.038 4.158 4.120 -0.000 0.000 0.252 148 V C 0.961 177.069 176.094 0.022 0.000 1.065 148 V CA 1.499 63.806 62.300 0.013 0.000 1.083 148 V CB -0.508 31.319 31.823 0.006 0.000 0.692 148 V HN 0.791 nan 8.190 nan 0.000 0.468 149 K N -0.269 120.151 120.400 0.033 0.000 2.572 149 K HA 0.451 4.771 4.320 -0.000 0.000 0.263 149 K C -1.126 175.505 176.600 0.052 0.000 0.932 149 K CA -0.212 56.097 56.287 0.036 0.000 0.838 149 K CB 2.234 34.756 32.500 0.036 0.000 1.366 149 K HN 0.194 nan 8.250 nan 0.000 0.425 150 T N -1.213 113.373 114.554 0.053 0.000 2.883 150 T HA 0.642 4.991 4.350 -0.000 0.000 0.301 150 T C -1.480 173.272 174.700 0.088 0.000 1.158 150 T CA -0.799 61.353 62.100 0.087 0.000 1.007 150 T CB 1.763 70.676 68.868 0.075 0.000 1.186 150 T HN 0.294 nan 8.240 nan 0.000 0.499 151 V N 2.004 121.998 119.914 0.134 0.000 2.760 151 V HA 0.626 4.746 4.120 -0.000 0.000 0.309 151 V C -2.806 173.422 176.094 0.223 0.000 1.077 151 V CA -2.487 59.897 62.300 0.139 0.000 0.910 151 V CB 2.275 34.167 31.823 0.116 0.000 1.008 151 V HN 0.867 nan 8.190 nan 0.000 0.424 152 P HA 0.171 nan 4.420 nan 0.000 0.265 152 P C -1.535 175.978 177.300 0.355 0.000 1.193 152 P CA 0.543 63.789 63.100 0.244 0.000 0.765 152 P CB 0.241 32.033 31.700 0.153 0.000 0.823 153 W N 3.664 125.050 121.300 0.144 0.000 3.042 153 W HA 0.537 5.197 4.660 -0.000 0.000 0.342 153 W C -1.854 174.742 176.519 0.128 0.000 1.240 153 W CA -0.556 56.873 57.345 0.140 0.000 1.166 153 W CB 1.471 31.035 29.460 0.174 0.000 1.469 153 W HN 0.144 nan 8.180 nan 0.000 0.579 154 N N 1.944 120.166 118.700 -0.796 0.000 2.410 154 N HA 0.361 5.100 4.740 -0.000 0.000 0.287 154 N C -1.760 173.021 175.510 -1.215 0.000 1.044 154 N CA -0.317 52.301 53.050 -0.720 0.000 0.881 154 N CB 2.151 40.430 38.487 -0.346 0.000 1.405 154 N HN 0.354 nan 8.380 nan 0.000 0.490 155 S N 2.675 117.820 115.700 -0.925 0.000 2.489 155 S HA 0.471 4.941 4.470 -0.000 0.000 0.277 155 S C -0.716 173.703 174.600 -0.301 0.000 1.230 155 S CA -0.456 57.333 58.200 -0.685 0.000 1.053 155 S CB 0.151 63.189 63.200 -0.270 0.000 0.955 155 S HN 0.318 nan 8.310 nan 0.000 0.488 156 V N 5.294 125.088 119.914 -0.200 0.000 2.334 156 V HA 0.353 4.473 4.120 -0.000 0.000 0.281 156 V C 0.526 176.596 176.094 -0.041 0.000 1.016 156 V CA -0.804 61.432 62.300 -0.105 0.000 0.832 156 V CB 1.201 32.965 31.823 -0.098 0.000 0.999 156 V HN 0.959 nan 8.190 nan 0.000 0.439 157 S N 4.267 119.951 115.700 -0.026 0.000 2.575 157 S HA 0.330 4.800 4.470 -0.000 0.000 0.295 157 S C 1.492 176.091 174.600 -0.001 0.000 1.267 157 S CA 1.193 59.391 58.200 -0.005 0.000 1.074 157 S CB -0.093 63.105 63.200 -0.004 0.000 0.829 157 S HN 1.913 nan 8.310 nan 0.000 0.497 158 G N 3.132 111.938 108.800 0.010 0.000 2.253 158 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.251 158 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.251 158 G C 0.316 175.218 174.900 0.004 0.000 0.998 158 G CA 0.133 45.238 45.100 0.008 0.000 0.621 158 G HN 1.577 nan 8.290 nan 0.000 0.524 159 A N 0.356 123.175 122.820 -0.003 0.000 2.440 159 A HA 0.636 4.956 4.320 -0.000 0.000 0.251 159 A C 0.600 178.163 177.584 -0.035 0.000 1.089 159 A CA 0.347 52.373 52.037 -0.019 0.000 0.779 159 A CB 0.908 19.891 19.000 -0.027 0.000 1.022 159 A HN 1.134 nan 8.150 nan 0.000 0.492 160 V N 3.936 123.817 119.914 -0.055 0.000 2.488 160 V HA 0.253 4.373 4.120 -0.000 0.000 0.277 160 V C 0.170 176.157 176.094 -0.178 0.000 1.046 160 V CA -0.135 62.105 62.300 -0.100 0.000 0.986 160 V CB 1.025 32.810 31.823 -0.064 0.000 0.989 160 V HN 0.598 nan 8.190 nan 0.000 0.475 161 V N 5.923 125.612 119.914 -0.375 0.000 2.483 161 V HA 0.477 4.597 4.120 -0.000 0.000 0.295 161 V C -0.033 175.749 176.094 -0.520 0.000 1.035 161 V CA -0.972 61.033 62.300 -0.492 0.000 0.896 161 V CB 1.787 33.094 31.823 -0.861 0.000 0.986 161 V HN 0.821 nan 8.190 nan 0.000 0.447 162 K N 3.178 123.379 120.400 -0.331 0.000 2.323 162 K HA 0.774 5.094 4.320 -0.000 0.000 0.259 162 K C -1.394 175.014 176.600 -0.320 0.000 0.947 162 K CA -0.591 55.523 56.287 -0.289 0.000 0.819 162 K CB 2.296 34.698 32.500 -0.164 0.000 1.109 162 K HN 0.454 nan 8.250 nan 0.000 0.429 163 V N 1.825 121.448 119.914 -0.486 0.000 2.604 163 V HA 0.442 4.562 4.120 -0.000 0.000 0.305 163 V C -0.463 175.335 176.094 -0.493 0.000 1.043 163 V CA -0.784 61.194 62.300 -0.537 0.000 0.888 163 V CB 2.099 33.380 31.823 -0.902 0.000 0.995 163 V HN 0.770 nan 8.190 nan 0.000 0.429 164 T N 3.441 117.848 114.554 -0.245 0.000 2.841 164 T HA 0.653 5.003 4.350 -0.000 0.000 0.285 164 T C -0.641 174.039 174.700 -0.033 0.000 0.991 164 T CA -0.407 61.618 62.100 -0.126 0.000 0.966 164 T CB 1.639 70.465 68.868 -0.070 0.000 0.962 164 T HN 0.395 nan 8.240 nan 0.000 0.438 165 V N 4.689 124.628 119.914 0.042 0.000 2.604 165 V HA 0.614 4.734 4.120 -0.000 0.000 0.305 165 V C -0.491 175.660 176.094 0.095 0.000 1.043 165 V CA -0.834 61.549 62.300 0.139 0.000 0.888 165 V CB 1.810 33.825 31.823 0.320 0.000 0.995 165 V HN 0.807 nan 8.190 nan 0.000 0.429 166 I N 4.302 124.884 120.570 0.020 0.000 2.466 166 I HA 0.425 4.595 4.170 -0.000 0.000 0.289 166 I C -1.575 174.439 176.117 -0.171 0.000 1.026 166 I CA -0.727 60.518 61.300 -0.093 0.000 1.078 166 I CB 2.103 40.056 38.000 -0.079 0.000 1.249 166 I HN 0.654 nan 8.210 nan 0.000 0.429 167 Y N 5.469 125.435 120.300 -0.557 0.000 2.328 167 Y HA 0.389 4.939 4.550 -0.000 0.000 0.333 167 Y C -0.730 174.974 175.900 -0.327 0.000 0.958 167 Y CA -0.914 56.857 58.100 -0.549 0.000 1.167 167 Y CB 1.275 39.071 38.460 -1.106 0.000 1.151 167 Y HN 0.538 nan 8.280 nan 0.000 0.470 168 D N 3.347 123.312 120.400 -0.725 0.000 2.359 168 D HA 0.159 4.799 4.640 -0.000 0.000 0.230 168 D C 0.896 176.804 176.300 -0.652 0.000 1.118 168 D CA 0.185 53.884 54.000 -0.502 0.000 0.844 168 D CB 1.291 41.903 40.800 -0.314 0.000 1.059 168 D HN 0.586 nan 8.370 nan 0.000 0.493 169 S N 2.273 117.757 115.700 -0.360 0.000 2.374 169 S HA -0.270 4.200 4.470 -0.000 0.000 0.227 169 S C 1.795 176.320 174.600 -0.126 0.000 1.037 169 S CA 1.440 59.549 58.200 -0.151 0.000 1.024 169 S CB -0.635 62.607 63.200 0.069 0.000 0.861 169 S HN 0.473 nan 8.310 nan 0.000 0.456 170 S N 2.621 118.252 115.700 -0.115 0.000 2.351 170 S HA -0.153 4.317 4.470 -0.000 0.000 0.220 170 S C 2.259 176.803 174.600 -0.093 0.000 1.035 170 S CA 1.769 59.922 58.200 -0.079 0.000 1.031 170 S CB -1.712 61.448 63.200 -0.067 0.000 0.928 170 S HN 0.900 nan 8.310 nan 0.000 0.433 171 T N -1.070 113.404 114.554 -0.133 0.000 3.088 171 T HA 0.248 4.598 4.350 -0.000 0.000 0.259 171 T C 0.512 175.132 174.700 -0.133 0.000 1.122 171 T CA 0.402 62.433 62.100 -0.115 0.000 1.095 171 T CB -0.591 68.209 68.868 -0.113 0.000 0.930 171 T HN 0.442 nan 8.240 nan 0.000 0.508 172 K N 0.980 121.244 120.400 -0.227 0.000 3.129 172 K HA -0.122 4.198 4.320 -0.000 0.000 0.273 172 K C -0.667 175.811 176.600 -0.204 0.000 1.123 172 K CA 0.729 56.888 56.287 -0.213 0.000 0.800 172 K CB -2.416 30.090 32.500 0.010 0.000 1.238 172 K HN 0.489 nan 8.250 nan 0.000 0.492 173 T N 1.101 115.459 114.554 -0.328 0.000 2.806 173 T HA 0.450 4.800 4.350 -0.000 0.000 0.290 173 T C -0.309 174.303 174.700 -0.146 0.000 0.966 173 T CA -0.704 61.300 62.100 -0.161 0.000 1.060 173 T CB 1.383 70.179 68.868 -0.121 0.000 0.927 173 T HN 0.191 nan 8.240 nan 0.000 0.485 174 L N 3.407 124.685 121.223 0.091 0.000 2.280 174 L HA 0.601 4.941 4.340 -0.000 0.000 0.287 174 L C -0.497 176.440 176.870 0.111 0.000 1.023 174 L CA 0.050 55.016 54.840 0.210 0.000 0.819 174 L CB 1.141 43.399 42.059 0.331 0.000 1.212 174 L HN 0.563 nan 8.230 nan 0.000 0.420 175 S N 3.740 119.484 115.700 0.072 0.000 2.482 175 S HA 0.828 5.298 4.470 -0.000 0.000 0.303 175 S C -0.887 173.763 174.600 0.083 0.000 1.091 175 S CA -0.617 57.616 58.200 0.055 0.000 1.057 175 S CB 1.945 65.150 63.200 0.009 0.000 1.031 175 S HN 0.402 nan 8.310 nan 0.000 0.485 176 V N 1.781 121.746 119.914 0.084 0.000 2.588 176 V HA 0.849 4.969 4.120 -0.000 0.000 0.304 176 V C -0.415 175.717 176.094 0.064 0.000 1.042 176 V CA -0.732 61.626 62.300 0.098 0.000 0.877 176 V CB 1.686 33.590 31.823 0.135 0.000 0.996 176 V HN 0.995 nan 8.190 nan 0.000 0.425 177 A N 4.218 127.064 122.820 0.042 0.000 2.332 177 A HA 0.818 5.138 4.320 -0.000 0.000 0.300 177 A C -0.941 176.651 177.584 0.013 0.000 1.153 177 A CA -0.499 51.554 52.037 0.027 0.000 0.764 177 A CB 1.415 20.419 19.000 0.006 0.000 1.174 177 A HN 0.700 nan 8.150 nan 0.000 0.467 178 V N 2.619 122.561 119.914 0.048 0.000 2.347 178 V HA 0.385 4.505 4.120 -0.000 0.000 0.280 178 V C 0.266 176.399 176.094 0.065 0.000 1.021 178 V CA -0.272 62.059 62.300 0.051 0.000 0.847 178 V CB 1.282 33.168 31.823 0.106 0.000 0.990 178 V HN 0.829 nan 8.190 nan 0.000 0.444 179 T N 5.332 119.888 114.554 0.003 0.000 2.762 179 T HA 0.289 4.639 4.350 -0.000 0.000 0.303 179 T C 0.300 175.014 174.700 0.023 0.000 0.977 179 T CA -0.184 61.922 62.100 0.011 0.000 0.961 179 T CB -0.053 68.797 68.868 -0.030 0.000 0.944 179 T HN 0.717 nan 8.240 nan 0.000 0.481 180 N N 1.954 120.703 118.700 0.082 0.000 2.399 180 N HA 0.096 4.836 4.740 -0.000 0.000 0.250 180 N C 1.179 176.699 175.510 0.016 0.000 1.272 180 N CA -0.480 52.619 53.050 0.082 0.000 0.928 180 N CB 0.531 39.081 38.487 0.105 0.000 1.158 180 N HN 0.477 nan 8.380 nan 0.000 0.463 181 D N 0.342 120.740 120.400 -0.003 0.000 2.133 181 D HA -0.226 4.414 4.640 -0.000 0.000 0.195 181 D C 0.975 177.268 176.300 -0.012 0.000 0.997 181 D CA 1.453 55.441 54.000 -0.019 0.000 0.840 181 D CB -0.200 40.585 40.800 -0.025 0.000 0.947 181 D HN 0.755 nan 8.370 nan 0.000 0.452 182 N N -1.905 116.791 118.700 -0.006 0.000 2.515 182 N HA 0.058 4.798 4.740 -0.000 0.000 0.191 182 N C 1.358 176.870 175.510 0.003 0.000 1.182 182 N CA 0.701 53.749 53.050 -0.003 0.000 0.879 182 N CB 0.510 38.994 38.487 -0.005 0.000 0.984 182 N HN 0.243 nan 8.380 nan 0.000 0.453 183 G N 0.334 109.138 108.800 0.007 0.000 2.317 183 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.227 183 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.227 183 G C -0.414 174.499 174.900 0.021 0.000 1.042 183 G CA 0.120 45.225 45.100 0.009 0.000 0.623 183 G HN 0.456 nan 8.290 nan 0.000 0.509 184 D N 1.453 121.871 120.400 0.030 0.000 2.472 184 D HA 0.463 5.103 4.640 -0.000 0.000 0.237 184 D C 1.021 177.361 176.300 0.067 0.000 1.141 184 D CA 0.853 54.880 54.000 0.046 0.000 0.875 184 D CB 0.762 41.593 40.800 0.051 0.000 1.192 184 D HN 0.937 nan 8.370 nan 0.000 0.450 185 I N -2.128 118.483 120.570 0.069 0.000 2.603 185 I HA 0.584 4.754 4.170 -0.000 0.000 0.300 185 I C -0.434 175.749 176.117 0.109 0.000 1.017 185 I CA -0.617 60.732 61.300 0.082 0.000 1.098 185 I CB 2.275 40.305 38.000 0.050 0.000 1.279 185 I HN -0.021 nan 8.210 nan 0.000 0.437 186 T N 3.171 117.808 114.554 0.139 0.000 2.841 186 T HA 0.674 5.024 4.350 -0.000 0.000 0.283 186 T C -0.176 174.585 174.700 0.103 0.000 1.000 186 T CA -0.568 61.624 62.100 0.153 0.000 0.977 186 T CB 1.710 70.733 68.868 0.259 0.000 0.979 186 T HN 0.915 nan 8.240 nan 0.000 0.446 187 T N 0.158 114.763 114.554 0.084 0.000 2.901 187 T HA 0.862 5.212 4.350 -0.000 0.000 0.293 187 T C -0.825 173.911 174.700 0.060 0.000 1.084 187 T CA -0.915 61.223 62.100 0.063 0.000 1.008 187 T CB 1.719 70.615 68.868 0.048 0.000 1.170 187 T HN 0.705 nan 8.240 nan 0.000 0.509 188 I N 0.159 120.761 120.570 0.053 0.000 2.753 188 I HA 0.645 4.815 4.170 -0.000 0.000 0.291 188 I C -1.890 174.260 176.117 0.054 0.000 1.425 188 I CA -0.790 60.540 61.300 0.051 0.000 1.039 188 I CB 1.585 39.612 38.000 0.045 0.000 1.349 188 I HN 1.221 nan 8.210 nan 0.000 0.430 189 A N 5.267 128.116 122.820 0.048 0.000 2.475 189 A HA 0.883 5.203 4.320 -0.000 0.000 0.301 189 A C -1.486 176.128 177.584 0.049 0.000 1.059 189 A CA -0.436 51.630 52.037 0.049 0.000 0.710 189 A CB 2.086 21.103 19.000 0.029 0.000 1.288 189 A HN 0.604 nan 8.150 nan 0.000 0.408 190 Q N 0.650 120.488 119.800 0.062 0.000 2.320 190 Q HA 0.513 4.853 4.340 -0.000 0.000 0.272 190 Q C -1.988 174.054 176.000 0.071 0.000 1.023 190 Q CA -0.399 55.440 55.803 0.060 0.000 0.855 190 Q CB 2.097 30.876 28.738 0.069 0.000 1.367 190 Q HN 0.717 nan 8.270 nan 0.000 0.406 191 V N 4.015 123.960 119.914 0.051 0.000 2.427 191 V HA 0.501 4.621 4.120 -0.000 0.000 0.268 191 V C -0.465 175.678 176.094 0.082 0.000 1.046 191 V CA -0.264 62.069 62.300 0.055 0.000 0.970 191 V CB 0.981 32.818 31.823 0.023 0.000 1.001 191 V HN 0.605 nan 8.190 nan 0.000 0.476 192 V N 3.976 123.979 119.914 0.148 0.000 2.577 192 V HA 0.363 4.483 4.120 -0.000 0.000 0.303 192 V C -0.408 175.795 176.094 0.180 0.000 1.042 192 V CA -0.760 61.624 62.300 0.141 0.000 0.872 192 V CB 2.107 34.021 31.823 0.152 0.000 0.998 192 V HN 0.810 nan 8.190 nan 0.000 0.423 193 D N 4.026 124.480 120.400 0.090 0.000 2.441 193 D HA 0.291 4.931 4.640 -0.000 0.000 0.221 193 D C 1.092 177.406 176.300 0.025 0.000 1.156 193 D CA -0.057 53.984 54.000 0.068 0.000 0.896 193 D CB 1.056 41.856 40.800 -0.001 0.000 1.028 193 D HN 0.468 nan 8.370 nan 0.000 0.509 194 L N 3.101 124.356 121.223 0.055 0.000 2.127 194 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 194 L C 2.316 179.135 176.870 -0.084 0.000 1.089 194 L CA 0.898 55.733 54.840 -0.009 0.000 0.757 194 L CB -0.235 41.801 42.059 -0.039 0.000 0.899 194 L HN 0.378 nan 8.230 nan 0.000 0.434 195 K N 0.568 120.801 120.400 -0.279 0.000 2.439 195 K HA -0.080 4.240 4.320 -0.000 0.000 0.197 195 K C 1.629 177.883 176.600 -0.576 0.000 1.041 195 K CA 0.992 56.762 56.287 -0.861 0.000 0.970 195 K CB 0.165 32.129 32.500 -0.894 0.000 0.773 195 K HN 0.275 nan 8.250 nan 0.000 0.479 196 A N 0.038 122.707 122.820 -0.251 0.000 2.288 196 A HA 0.148 4.468 4.320 -0.000 0.000 0.216 196 A C 1.272 178.831 177.584 -0.041 0.000 1.199 196 A CA -0.094 51.859 52.037 -0.141 0.000 0.891 196 A CB 0.334 19.270 19.000 -0.107 0.000 0.923 196 A HN 0.047 nan 8.150 nan 0.000 0.500 197 K N -0.750 119.646 120.400 -0.007 0.000 2.391 197 K HA 0.462 4.782 4.320 -0.000 0.000 0.197 197 K C -0.189 176.509 176.600 0.164 0.000 1.087 197 K CA 0.383 56.703 56.287 0.055 0.000 1.012 197 K CB 0.539 33.048 32.500 0.016 0.000 0.925 197 K HN 0.405 nan 8.250 nan 0.000 0.547 198 L N 1.671 122.988 121.223 0.158 0.000 2.376 198 L HA 0.431 4.771 4.340 -0.000 0.000 0.258 198 L C -2.499 174.593 176.870 0.369 0.000 1.013 198 L CA -2.167 52.781 54.840 0.179 0.000 0.822 198 L CB 2.693 44.797 42.059 0.077 0.000 1.388 198 L HN -0.168 nan 8.230 nan 0.000 0.413 199 P HA 0.149 nan 4.420 nan 0.000 0.276 199 P C -0.084 177.233 177.300 0.028 0.000 1.261 199 P CA -0.302 62.934 63.100 0.225 0.000 0.800 199 P CB 0.950 32.668 31.700 0.030 0.000 1.066 200 E N -0.074 119.786 120.200 -0.566 0.000 2.130 200 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 200 E C 0.361 176.658 176.600 -0.505 0.000 0.998 200 E CA 1.327 57.016 56.400 -1.185 0.000 0.806 200 E CB -0.038 29.031 29.700 -1.052 0.000 0.738 200 E HN 0.369 nan 8.360 nan 0.000 0.459 201 R N 0.421 120.752 120.500 -0.282 0.000 2.387 201 R HA 0.327 4.667 4.340 -0.000 0.000 0.314 201 R C -0.404 175.815 176.300 -0.136 0.000 0.958 201 R CA -0.456 55.546 56.100 -0.164 0.000 0.846 201 R CB 1.972 32.189 30.300 -0.139 0.000 1.147 201 R HN -0.067 nan 8.270 nan 0.000 0.447 202 V N -1.209 118.629 119.914 -0.126 0.000 3.145 202 V HA 0.670 4.790 4.120 -0.000 0.000 0.311 202 V C -0.775 175.188 176.094 -0.218 0.000 1.238 202 V CA -1.078 61.097 62.300 -0.209 0.000 1.066 202 V CB 2.390 34.020 31.823 -0.320 0.000 1.144 202 V HN 0.597 nan 8.190 nan 0.000 0.465 203 K N 0.437 120.631 120.400 -0.343 0.000 2.468 203 K HA 0.638 4.958 4.320 -0.000 0.000 0.252 203 K C -2.016 174.255 176.600 -0.549 0.000 0.932 203 K CA -0.276 55.839 56.287 -0.286 0.000 0.794 203 K CB 2.359 34.731 32.500 -0.213 0.000 1.241 203 K HN 0.603 nan 8.250 nan 0.000 0.428 204 F N 0.324 120.075 119.950 -0.332 0.000 2.425 204 F HA 0.674 5.201 4.527 -0.000 0.000 0.331 204 F C 0.958 176.397 175.800 -0.601 0.000 1.085 204 F CA -0.027 57.663 58.000 -0.516 0.000 1.028 204 F CB 2.180 41.021 39.000 -0.265 0.000 1.177 204 F HN 0.661 nan 8.300 nan 0.000 0.487 205 G N 1.089 109.259 108.800 -1.051 0.000 2.488 205 G HA2 0.578 4.538 3.960 -0.000 0.000 0.301 205 G HA3 0.578 4.538 3.960 -0.000 0.000 0.301 205 G C -2.249 171.837 174.900 -1.358 0.000 1.339 205 G CA -0.779 43.657 45.100 -1.107 0.000 0.803 205 G HN 0.335 nan 8.290 nan 0.000 0.482 206 F N 0.042 119.763 119.950 -0.381 0.000 2.551 206 F HA 0.789 5.316 4.527 -0.000 0.000 0.316 206 F C 0.457 176.297 175.800 0.067 0.000 1.089 206 F CA -0.742 57.170 58.000 -0.147 0.000 0.915 206 F CB 2.825 41.644 39.000 -0.302 0.000 1.186 206 F HN 0.528 nan 8.300 nan 0.000 0.456 207 S N 1.582 117.427 115.700 0.242 0.000 2.569 207 S HA 0.936 5.406 4.470 -0.000 0.000 0.280 207 S C -1.415 173.120 174.600 -0.108 0.000 1.111 207 S CA -0.361 57.845 58.200 0.011 0.000 0.887 207 S CB 1.611 64.688 63.200 -0.205 0.000 1.095 207 S HN 0.967 nan 8.310 nan 0.000 0.476 208 A N 1.900 124.598 122.820 -0.204 0.000 2.572 208 A HA 0.912 5.232 4.320 -0.000 0.000 0.295 208 A C -0.681 176.693 177.584 -0.351 0.000 1.072 208 A CA -0.469 51.341 52.037 -0.379 0.000 0.691 208 A CB 1.562 20.195 19.000 -0.611 0.000 1.291 208 A HN 1.560 nan 8.150 nan 0.000 0.404 209 S N -0.252 115.230 115.700 -0.364 0.000 2.607 209 S HA 0.939 5.409 4.470 -0.000 0.000 0.273 209 S C -0.087 174.440 174.600 -0.122 0.000 1.148 209 S CA -0.160 57.915 58.200 -0.209 0.000 0.833 209 S CB 1.414 64.521 63.200 -0.154 0.000 1.130 209 S HN 2.155 nan 8.310 nan 0.000 0.470 210 G N 0.071 108.829 108.800 -0.070 0.000 3.022 210 G HA2 0.821 4.781 3.960 -0.000 0.000 0.284 210 G HA3 0.821 4.781 3.960 -0.000 0.000 0.284 210 G C -0.495 174.374 174.900 -0.051 0.000 1.375 210 G CA -0.201 44.882 45.100 -0.029 0.000 0.902 210 G HN 1.603 nan 8.290 nan 0.000 0.538 211 S N -1.831 113.838 115.700 -0.051 0.000 3.359 211 S HA 0.466 4.936 4.470 -0.000 0.000 0.323 211 S C 1.165 175.753 174.600 -0.021 0.000 1.143 211 S CA -0.040 58.131 58.200 -0.048 0.000 0.989 211 S CB 0.699 63.854 63.200 -0.076 0.000 1.375 211 S HN 0.712 nan 8.310 nan 0.000 0.728 212 L N 0.519 121.744 121.223 0.002 0.000 2.049 212 L HA 0.336 4.676 4.340 -0.000 0.000 0.203 212 L C 2.084 179.040 176.870 0.144 0.000 1.074 212 L CA 1.833 56.703 54.840 0.049 0.000 0.749 212 L CB -0.758 41.324 42.059 0.038 0.000 0.907 212 L HN 0.902 nan 8.230 nan 0.000 0.439 213 G N -1.460 107.413 108.800 0.121 0.000 3.020 213 G HA2 0.171 4.131 3.960 -0.000 0.000 0.217 213 G HA3 0.171 4.131 3.960 -0.000 0.000 0.217 213 G C 0.587 175.633 174.900 0.242 0.000 1.144 213 G CA 0.388 45.612 45.100 0.207 0.000 0.760 213 G HN 0.438 nan 8.290 nan 0.000 0.548 214 G N 0.593 109.455 108.800 0.103 0.000 2.603 214 G HA2 0.623 4.583 3.960 -0.000 0.000 0.324 214 G HA3 0.623 4.583 3.960 -0.000 0.000 0.324 214 G C -0.503 174.416 174.900 0.032 0.000 1.178 214 G CA -0.652 44.480 45.100 0.054 0.000 1.023 214 G HN 0.219 nan 8.290 nan 0.000 0.482 215 R N 1.311 121.835 120.500 0.041 0.000 2.651 215 R HA 0.606 4.946 4.340 -0.000 0.000 0.278 215 R C -0.729 175.555 176.300 -0.027 0.000 1.010 215 R CA -0.859 55.201 56.100 -0.066 0.000 0.896 215 R CB 2.562 32.643 30.300 -0.366 0.000 1.211 215 R HN 0.751 nan 8.270 nan 0.000 0.456 216 Q N 1.680 121.453 119.800 -0.045 0.000 2.630 216 Q HA 0.428 4.768 4.340 -0.000 0.000 0.295 216 Q C -1.255 174.616 176.000 -0.216 0.000 0.944 216 Q CA -0.953 54.769 55.803 -0.134 0.000 0.766 216 Q CB 1.329 29.953 28.738 -0.189 0.000 1.471 216 Q HN 0.481 nan 8.270 nan 0.000 0.416 217 I N 1.776 122.232 120.570 -0.189 0.000 2.441 217 I HA 0.227 4.396 4.170 -0.000 0.000 0.287 217 I C -0.712 175.269 176.117 -0.228 0.000 1.049 217 I CA -0.234 60.994 61.300 -0.121 0.000 1.381 217 I CB 0.342 38.312 38.000 -0.049 0.000 1.409 217 I HN 0.506 nan 8.210 nan 0.000 0.523 218 H N 6.426 125.500 119.070 0.006 0.000 2.800 218 H HA 0.590 5.146 4.556 -0.000 0.000 0.322 218 H C -0.999 174.326 175.328 -0.004 0.000 0.979 218 H CA -0.434 55.617 56.048 0.004 0.000 1.277 218 H CB 1.100 30.843 29.762 -0.032 0.000 1.484 218 H HN 0.383 nan 8.280 nan 0.000 0.512 219 L N 3.983 125.278 121.223 0.121 0.000 2.341 219 L HA 0.441 4.781 4.340 -0.000 0.000 0.278 219 L C -0.629 176.286 176.870 0.074 0.000 1.005 219 L CA -0.852 54.037 54.840 0.082 0.000 0.818 219 L CB 1.856 43.966 42.059 0.086 0.000 1.259 219 L HN 0.508 nan 8.230 nan 0.000 0.418 220 I N 3.125 123.692 120.570 -0.006 0.000 2.312 220 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 220 I C 0.948 177.149 176.117 0.140 0.000 1.008 220 I CA -0.022 61.236 61.300 -0.071 0.000 1.226 220 I CB 1.464 39.251 38.000 -0.355 0.000 1.371 220 I HN 0.720 nan 8.210 nan 0.000 0.468 221 R N 3.241 123.867 120.500 0.210 0.000 2.112 221 R HA 0.104 4.444 4.340 -0.000 0.000 0.216 221 R C 0.269 176.794 176.300 0.375 0.000 1.080 221 R CA 0.538 56.800 56.100 0.269 0.000 0.996 221 R CB 0.244 30.637 30.300 0.155 0.000 0.902 221 R HN 0.767 nan 8.270 nan 0.000 0.449 222 S N -1.733 114.215 115.700 0.412 0.000 2.588 222 S HA 0.480 4.950 4.470 -0.000 0.000 0.269 222 S C -2.125 172.875 174.600 0.666 0.000 1.157 222 S CA -1.035 57.419 58.200 0.424 0.000 0.824 222 S CB 1.996 65.341 63.200 0.240 0.000 1.126 222 S HN 0.265 nan 8.310 nan 0.000 0.464 223 W N 2.190 123.781 121.300 0.485 0.000 3.544 223 W HA 0.631 5.290 4.660 -0.000 0.000 0.326 223 W C -1.403 175.408 176.519 0.487 0.000 1.137 223 W CA -0.402 57.307 57.345 0.606 0.000 1.252 223 W CB 1.428 31.418 29.460 0.883 0.000 1.302 223 W HN 1.170 nan 8.180 nan 0.000 0.467 224 S N 4.526 120.425 115.700 0.332 0.000 2.536 224 S HA 0.903 5.373 4.470 -0.000 0.000 0.298 224 S C -1.348 173.071 174.600 -0.302 0.000 1.083 224 S CA -0.665 57.465 58.200 -0.116 0.000 0.995 224 S CB 2.722 65.890 63.200 -0.052 0.000 1.058 224 S HN 0.633 nan 8.310 nan 0.000 0.488 225 F N 0.506 119.862 119.950 -0.990 0.000 2.628 225 F HA 0.635 5.162 4.527 -0.000 0.000 0.309 225 F C -1.495 173.820 175.800 -0.808 0.000 1.108 225 F CA -0.070 57.352 58.000 -0.964 0.000 0.971 225 F CB 1.969 40.018 39.000 -1.586 0.000 1.279 225 F HN 0.727 nan 8.300 nan 0.000 0.441 226 T N 3.309 117.237 114.554 -1.043 0.000 2.991 226 T HA 0.548 4.898 4.350 -0.000 0.000 0.303 226 T C -1.300 172.925 174.700 -0.793 0.000 1.015 226 T CA -0.843 60.835 62.100 -0.703 0.000 1.007 226 T CB 1.508 70.156 68.868 -0.366 0.000 1.034 226 T HN 0.676 nan 8.240 nan 0.000 0.446 227 S N 1.636 117.053 115.700 -0.472 0.000 2.542 227 S HA 0.879 5.349 4.470 -0.000 0.000 0.293 227 S C -0.806 173.782 174.600 -0.019 0.000 1.089 227 S CA -0.803 57.292 58.200 -0.175 0.000 0.961 227 S CB 2.009 65.232 63.200 0.038 0.000 1.062 227 S HN 0.537 nan 8.310 nan 0.000 0.483 228 T N 2.601 117.180 114.554 0.042 0.000 3.011 228 T HA 0.509 4.859 4.350 -0.000 0.000 0.303 228 T C -1.395 173.360 174.700 0.091 0.000 0.997 228 T CA -0.446 61.683 62.100 0.048 0.000 1.007 228 T CB 1.154 70.028 68.868 0.010 0.000 1.017 228 T HN 0.711 nan 8.240 nan 0.000 0.443 229 L N 4.546 125.827 121.223 0.098 0.000 2.313 229 L HA 0.707 5.047 4.340 -0.000 0.000 0.283 229 L C -0.961 175.959 176.870 0.082 0.000 1.013 229 L CA -0.652 54.257 54.840 0.114 0.000 0.816 229 L CB 0.676 42.815 42.059 0.134 0.000 1.236 229 L HN 0.530 nan 8.230 nan 0.000 0.419 230 I N 3.423 124.039 120.570 0.077 0.000 2.634 230 I HA 0.217 4.387 4.170 -0.000 0.000 0.284 230 I C 0.670 176.824 176.117 0.062 0.000 1.124 230 I CA 0.573 61.907 61.300 0.057 0.000 1.417 230 I CB 1.368 39.397 38.000 0.049 0.000 1.396 230 I HN 0.761 nan 8.210 nan 0.000 0.571 231 T N 1.334 115.917 114.554 0.049 0.000 3.378 231 T HA 0.625 4.975 4.350 -0.000 0.000 0.359 231 T C -0.079 174.645 174.700 0.040 0.000 1.815 231 T CA -0.607 61.522 62.100 0.048 0.000 1.509 231 T CB 0.132 69.024 68.868 0.041 0.000 1.049 231 T HN 0.750 nan 8.240 nan 0.000 0.705 232 T N 0.000 114.579 114.554 0.042 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.121 62.100 0.035 0.000 1.349 232 T CB 0.000 68.884 68.868 0.027 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658