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 2zyv_1_X DATA FIRST_RESID 6 DATA SEQUENCE DVFRRELVDV EGIPLFWSIA EHWSQVESFE ARPDDILIST YPKSGTTWVS DATA SEQUENCE EILDLIYNNG DAEKCKRDAI YKRVPFMELI IPGITNGVEM LNNMPSPRIV DATA SEQUENCE KTHLPVQLLP SSFWKNDCKI IYVARNAKDV VVSYYYFYQM AKIHPEPGTW DATA SEQUENCE EEFLEKFMAG QVSFGPWYDH VKSWWEKRKE YRILYLFYED MKENPKCEIQ DATA SEQUENCE KILKFLEKDI PEEILNKILY HSSFSVMKEN PSANYTTMMK EEMDHSVSPF DATA SEQUENCE MRKGISGDWK NQFTVAQYEK FEEDYVKKME DSTLKFRSE 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.184 176.300 -0.194 0.000 2.045 6 D CA 0.000 53.948 54.000 -0.087 0.000 0.868 6 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 7 V N 1.134 120.874 119.914 -0.291 0.000 3.141 7 V HA 0.309 4.430 4.120 0.001 0.000 0.265 7 V C 0.711 176.633 176.094 -0.287 0.000 1.126 7 V CA 0.829 62.976 62.300 -0.256 0.000 1.141 7 V CB -1.117 30.547 31.823 -0.264 0.000 0.743 7 V HN 0.292 nan 8.190 nan 0.000 0.492 8 F N 0.122 120.095 119.950 0.038 0.000 2.378 8 F HA 0.769 5.296 4.527 0.001 0.000 0.325 8 F C 1.382 177.166 175.800 -0.027 0.000 1.097 8 F CA -1.179 56.815 58.000 -0.010 0.000 1.079 8 F CB 0.620 39.597 39.000 -0.038 0.000 1.240 8 F HN -0.147 nan 8.300 nan 0.000 0.519 9 R N -0.015 120.590 120.500 0.174 0.000 3.953 9 R HA -0.186 4.155 4.340 0.001 0.000 0.340 9 R C -0.329 176.011 176.300 0.067 0.000 1.195 9 R CA 0.293 56.451 56.100 0.097 0.000 0.929 9 R CB -1.904 28.444 30.300 0.080 0.000 1.402 9 R HN 0.706 nan 8.270 nan 0.000 0.540 10 R N 1.341 121.876 120.500 0.058 0.000 2.637 10 R HA 0.171 4.512 4.340 0.001 0.000 0.269 10 R C 0.650 177.012 176.300 0.103 0.000 1.089 10 R CA -0.655 55.456 56.100 0.018 0.000 1.177 10 R CB 0.575 30.804 30.300 -0.119 0.000 1.091 10 R HN -0.055 nan 8.270 nan 0.000 0.540 11 E N 1.589 121.834 120.200 0.075 0.000 2.398 11 E HA 0.035 4.386 4.350 0.001 0.000 0.263 11 E C 0.287 176.981 176.600 0.158 0.000 1.046 11 E CA -0.019 56.446 56.400 0.108 0.000 0.908 11 E CB 0.474 30.213 29.700 0.066 0.000 0.963 11 E HN 0.298 nan 8.360 nan 0.000 0.431 12 L N 0.987 122.306 121.223 0.160 0.000 2.473 12 L HA 0.136 4.476 4.340 0.001 0.000 0.268 12 L C 0.171 177.097 176.870 0.093 0.000 1.215 12 L CA -0.327 54.599 54.840 0.144 0.000 0.823 12 L CB 0.338 42.461 42.059 0.107 0.000 1.099 12 L HN 0.124 nan 8.230 nan 0.000 0.483 13 V N 0.762 120.713 119.914 0.061 0.000 2.487 13 V HA 0.149 4.270 4.120 0.001 0.000 0.298 13 V C -0.167 175.899 176.094 -0.046 0.000 1.028 13 V CA -0.804 61.513 62.300 0.029 0.000 0.860 13 V CB 1.734 33.599 31.823 0.070 0.000 0.991 13 V HN 0.717 nan 8.190 nan 0.000 0.427 14 D N 3.403 123.773 120.400 -0.049 0.000 2.450 14 D HA 0.150 4.790 4.640 0.001 0.000 0.247 14 D C -0.902 175.303 176.300 -0.158 0.000 1.162 14 D CA 0.333 54.280 54.000 -0.087 0.000 0.879 14 D CB 1.429 42.195 40.800 -0.055 0.000 1.163 14 D HN 0.284 nan 8.370 nan 0.000 0.472 15 V N 4.602 124.365 119.914 -0.251 0.000 2.409 15 V HA 0.087 4.207 4.120 0.001 0.000 0.290 15 V C 0.160 176.039 176.094 -0.359 0.000 1.017 15 V CA -0.647 61.388 62.300 -0.442 0.000 0.841 15 V CB 1.267 32.595 31.823 -0.825 0.000 1.003 15 V HN 0.733 nan 8.190 nan 0.000 0.426 16 E N 3.812 123.869 120.200 -0.239 0.000 2.238 16 E HA -0.303 4.048 4.350 0.001 0.000 0.219 16 E C 1.289 177.850 176.600 -0.065 0.000 1.275 16 E CA 0.725 57.063 56.400 -0.103 0.000 0.714 16 E CB -1.090 28.585 29.700 -0.042 0.000 1.154 16 E HN 1.442 nan 8.360 nan 0.000 0.363 17 G N -0.897 107.864 108.800 -0.066 0.000 2.195 17 G HA2 -0.268 3.692 3.960 0.001 0.000 0.246 17 G HA3 -0.268 3.692 3.960 0.001 0.000 0.246 17 G C 0.175 175.061 174.900 -0.023 0.000 0.984 17 G CA 0.153 45.235 45.100 -0.031 0.000 0.633 17 G HN 0.322 nan 8.290 nan 0.000 0.525 18 I N 1.506 122.042 120.570 -0.056 0.000 2.433 18 I HA 0.383 4.554 4.170 0.001 0.000 0.292 18 I C -2.454 173.612 176.117 -0.085 0.000 1.001 18 I CA -2.883 58.401 61.300 -0.027 0.000 1.119 18 I CB 1.670 39.676 38.000 0.010 0.000 1.289 18 I HN -0.188 nan 8.210 nan 0.000 0.438 19 P HA 0.367 nan 4.420 nan 0.000 0.276 19 P C -0.733 176.440 177.300 -0.212 0.000 1.253 19 P CA 0.047 63.100 63.100 -0.078 0.000 0.766 19 P CB 0.589 32.290 31.700 0.002 0.000 0.845 20 L N 3.082 124.146 121.223 -0.265 0.000 2.309 20 L HA 0.522 4.863 4.340 0.001 0.000 0.261 20 L C 0.289 177.009 176.870 -0.251 0.000 1.021 20 L CA -1.333 53.225 54.840 -0.469 0.000 0.823 20 L CB 0.823 42.616 42.059 -0.443 0.000 1.366 20 L HN 0.143 nan 8.230 nan 0.000 0.423 21 F N 1.208 121.022 119.950 -0.226 0.000 2.629 21 F HA -0.105 4.423 4.527 0.001 0.000 0.369 21 F C 1.402 177.108 175.800 -0.156 0.000 1.125 21 F CA -0.425 57.473 58.000 -0.169 0.000 1.330 21 F CB -0.003 38.837 39.000 -0.265 0.000 1.071 21 F HN 0.639 nan 8.300 nan 0.000 0.595 22 W N 1.241 122.618 121.300 0.129 0.000 2.325 22 W HA -0.243 4.417 4.660 0.001 0.000 0.299 22 W C 1.427 177.977 176.519 0.051 0.000 1.215 22 W CA 1.734 59.107 57.345 0.046 0.000 1.244 22 W CB -1.738 27.729 29.460 0.011 0.000 1.140 22 W HN 0.530 nan 8.180 nan 0.000 0.523 23 S N 0.804 115.854 115.700 -1.083 0.000 2.436 23 S HA -0.066 4.405 4.470 0.001 0.000 0.228 23 S C 1.908 176.362 174.600 -0.244 0.000 1.014 23 S CA 1.039 58.642 58.200 -0.995 0.000 0.950 23 S CB -0.896 61.450 63.200 -1.424 0.000 0.784 23 S HN 0.325 nan 8.310 nan 0.000 0.504 24 I N 2.371 122.859 120.570 -0.138 0.000 2.202 24 I HA -0.113 4.057 4.170 0.001 0.000 0.242 24 I C 3.091 179.306 176.117 0.163 0.000 1.091 24 I CA 1.127 62.468 61.300 0.068 0.000 1.368 24 I CB -0.729 37.310 38.000 0.066 0.000 1.058 24 I HN 0.392 nan 8.210 nan 0.000 0.410 25 A N 0.570 123.418 122.820 0.047 0.000 1.908 25 A HA -0.292 4.029 4.320 0.001 0.000 0.218 25 A C 2.312 179.948 177.584 0.087 0.000 1.181 25 A CA 2.129 54.190 52.037 0.040 0.000 0.627 25 A CB -0.736 18.255 19.000 -0.015 0.000 0.818 25 A HN 0.546 nan 8.150 nan 0.000 0.445 26 E N -0.985 119.220 120.200 0.009 0.000 2.204 26 E HA -0.212 4.139 4.350 0.001 0.000 0.195 26 E C 0.606 177.027 176.600 -0.298 0.000 0.990 26 E CA 1.182 57.505 56.400 -0.129 0.000 0.821 26 E CB -0.114 29.483 29.700 -0.172 0.000 0.750 26 E HN 0.839 nan 8.360 nan 0.000 0.477 27 H N -1.259 117.868 119.070 0.095 0.000 2.469 27 H HA 0.098 4.655 4.556 0.001 0.000 0.286 27 H C 0.479 175.896 175.328 0.148 0.000 1.106 27 H CA -0.475 55.624 56.048 0.086 0.000 1.055 27 H CB -0.098 29.675 29.762 0.017 0.000 1.618 27 H HN 0.276 nan 8.280 nan 0.000 0.559 28 W N 1.737 123.074 121.300 0.061 0.000 2.342 28 W HA -0.245 4.415 4.660 0.001 0.000 0.297 28 W C 1.822 178.390 176.519 0.081 0.000 1.213 28 W CA 1.812 59.197 57.345 0.066 0.000 1.251 28 W CB 0.061 29.549 29.460 0.046 0.000 1.136 28 W HN 0.378 nan 8.180 nan 0.000 0.526 29 S N 0.576 116.304 115.700 0.046 0.000 2.400 29 S HA -0.294 4.177 4.470 0.001 0.000 0.232 29 S C 1.510 176.052 174.600 -0.098 0.000 1.025 29 S CA 1.692 59.860 58.200 -0.054 0.000 0.993 29 S CB -0.716 62.505 63.200 0.036 0.000 0.808 29 S HN 0.485 nan 8.310 nan 0.000 0.478 30 Q N 0.518 120.298 119.800 -0.033 0.000 2.230 30 Q HA 0.106 4.447 4.340 0.001 0.000 0.202 30 Q C 2.262 178.226 176.000 -0.060 0.000 0.963 30 Q CA 1.172 56.966 55.803 -0.015 0.000 0.866 30 Q CB -0.272 28.492 28.738 0.043 0.000 0.931 30 Q HN 0.511 nan 8.270 nan 0.000 0.452 31 V N 1.863 121.660 119.914 -0.194 0.000 2.302 31 V HA -0.240 3.881 4.120 0.001 0.000 0.243 31 V C 2.291 178.157 176.094 -0.380 0.000 1.036 31 V CA 2.076 64.195 62.300 -0.302 0.000 1.020 31 V CB -0.776 30.758 31.823 -0.482 0.000 0.657 31 V HN 0.515 nan 8.190 nan 0.000 0.453 32 E N 1.781 121.578 120.200 -0.671 0.000 2.204 32 E HA -0.217 4.133 4.350 0.001 0.000 0.195 32 E C 1.873 178.378 176.600 -0.158 0.000 0.990 32 E CA 1.717 57.854 56.400 -0.438 0.000 0.821 32 E CB -0.391 29.030 29.700 -0.466 0.000 0.750 32 E HN 0.671 nan 8.360 nan 0.000 0.477 33 S N 0.094 115.721 115.700 -0.122 0.000 2.605 33 S HA 0.047 4.517 4.470 0.001 0.000 0.217 33 S C 0.326 174.893 174.600 -0.056 0.000 0.958 33 S CA -0.816 57.343 58.200 -0.069 0.000 0.919 33 S CB -0.702 62.461 63.200 -0.061 0.000 0.780 33 S HN 0.302 nan 8.310 nan 0.000 0.507 34 F N 3.523 123.380 119.950 -0.155 0.000 2.623 34 F HA 0.133 4.661 4.527 0.001 0.000 0.383 34 F C 0.454 176.123 175.800 -0.220 0.000 1.077 34 F CA -0.205 57.703 58.000 -0.154 0.000 1.268 34 F CB 0.260 39.192 39.000 -0.113 0.000 1.053 34 F HN 0.213 nan 8.300 nan 0.000 0.571 35 E N 5.822 125.355 120.200 -1.110 0.000 2.014 35 E HA 0.440 4.790 4.350 0.001 0.000 0.275 35 E C -0.100 175.813 176.600 -1.144 0.000 0.997 35 E CA -0.673 55.206 56.400 -0.869 0.000 0.804 35 E CB 0.748 30.120 29.700 -0.546 0.000 1.090 35 E HN 0.740 nan 8.360 nan 0.000 0.401 36 A N 4.304 126.624 122.820 -0.833 0.000 2.296 36 A HA 0.470 4.791 4.320 0.001 0.000 0.264 36 A C 0.168 177.552 177.584 -0.334 0.000 1.097 36 A CA -0.178 51.485 52.037 -0.623 0.000 0.811 36 A CB 0.607 19.063 19.000 -0.907 0.000 1.072 36 A HN 0.610 nan 8.150 nan 0.000 0.495 37 R N -0.203 120.200 120.500 -0.161 0.000 2.795 37 R HA 0.384 4.725 4.340 0.001 0.000 0.275 37 R C -2.289 174.005 176.300 -0.009 0.000 0.981 37 R CA -1.749 54.304 56.100 -0.078 0.000 0.917 37 R CB 1.508 31.782 30.300 -0.043 0.000 1.202 37 R HN 0.369 nan 8.270 nan 0.000 0.469 38 P HA -0.175 nan 4.420 nan 0.000 0.219 38 P C 0.256 177.589 177.300 0.055 0.000 1.146 38 P CA 1.297 64.417 63.100 0.034 0.000 0.808 38 P CB 0.188 31.901 31.700 0.021 0.000 0.779 39 D N -2.513 117.917 120.400 0.050 0.000 2.340 39 D HA 0.006 4.647 4.640 0.001 0.000 0.217 39 D C -0.158 176.209 176.300 0.112 0.000 1.081 39 D CA -0.097 53.941 54.000 0.062 0.000 0.842 39 D CB -0.780 40.041 40.800 0.034 0.000 0.934 39 D HN 0.016 nan 8.370 nan 0.000 0.511 40 D N 0.944 121.424 120.400 0.133 0.000 2.443 40 D HA 0.066 4.706 4.640 0.001 0.000 0.239 40 D C 0.351 176.773 176.300 0.202 0.000 1.136 40 D CA 0.141 54.255 54.000 0.190 0.000 0.879 40 D CB 1.122 42.076 40.800 0.257 0.000 1.195 40 D HN 0.120 nan 8.370 nan 0.000 0.443 41 I N 2.978 123.663 120.570 0.192 0.000 2.339 41 I HA 0.151 4.321 4.170 0.001 0.000 0.290 41 I C -0.051 176.127 176.117 0.102 0.000 0.994 41 I CA -0.820 60.579 61.300 0.165 0.000 1.191 41 I CB 1.076 39.177 38.000 0.168 0.000 1.343 41 I HN 0.153 nan 8.210 nan 0.000 0.458 42 L N 8.520 129.788 121.223 0.075 0.000 2.265 42 L HA 0.485 4.825 4.340 0.001 0.000 0.288 42 L C -0.314 176.487 176.870 -0.115 0.000 1.058 42 L CA 0.090 54.885 54.840 -0.075 0.000 0.809 42 L CB 0.555 42.470 42.059 -0.241 0.000 1.179 42 L HN 0.344 nan 8.230 nan 0.000 0.429 43 I N 4.380 124.850 120.570 -0.167 0.000 2.304 43 I HA 0.287 4.457 4.170 0.001 0.000 0.291 43 I C 0.122 176.043 176.117 -0.326 0.000 1.018 43 I CA -0.064 61.104 61.300 -0.221 0.000 1.260 43 I CB 1.268 39.153 38.000 -0.192 0.000 1.390 43 I HN 0.630 nan 8.210 nan 0.000 0.475 44 S N 5.098 120.549 115.700 -0.416 0.000 2.519 44 S HA 0.764 5.235 4.470 0.001 0.000 0.309 44 S C -0.445 173.740 174.600 -0.691 0.000 1.100 44 S CA -0.385 57.498 58.200 -0.529 0.000 1.059 44 S CB 1.036 63.760 63.200 -0.792 0.000 1.008 44 S HN 0.742 nan 8.310 nan 0.000 0.478 45 T N 2.259 116.522 114.554 -0.485 0.000 2.894 45 T HA 0.456 4.807 4.350 0.001 0.000 0.309 45 T C -1.076 173.444 174.700 -0.300 0.000 1.208 45 T CA -0.657 61.106 62.100 -0.561 0.000 1.016 45 T CB 0.725 69.368 68.868 -0.374 0.000 1.192 45 T HN 0.555 nan 8.240 nan 0.000 0.491 46 Y N 2.909 122.853 120.300 -0.593 0.000 2.497 46 Y HA 0.391 4.942 4.550 0.002 0.000 0.334 46 Y C -2.317 173.232 175.900 -0.585 0.000 1.199 46 Y CA -1.308 56.349 58.100 -0.737 0.000 1.425 46 Y CB 0.552 38.720 38.460 -0.487 0.000 1.291 46 Y HN 0.488 nan 8.280 nan 0.000 0.562 47 P HA -0.099 nan 4.420 nan 0.000 0.264 47 P C -0.768 176.140 177.300 -0.655 0.000 1.179 47 P CA 0.845 63.196 63.100 -1.249 0.000 0.763 47 P CB 0.347 31.203 31.700 -1.407 0.000 0.806 48 K N -0.309 119.776 120.400 -0.526 0.000 3.339 48 K HA -0.113 4.207 4.320 0.001 0.000 0.299 48 K C 0.457 176.932 176.600 -0.209 0.000 1.270 48 K CA 0.868 56.929 56.287 -0.377 0.000 0.875 48 K CB -2.875 29.423 32.500 -0.336 0.000 1.298 48 K HN 0.416 nan 8.250 nan 0.000 0.485 49 S N -0.753 114.867 115.700 -0.133 0.000 2.540 49 S HA 0.379 4.849 4.470 0.001 0.000 0.218 49 S C 1.148 175.818 174.600 0.116 0.000 0.977 49 S CA 0.358 58.536 58.200 -0.035 0.000 0.918 49 S CB 1.125 64.316 63.200 -0.016 0.000 0.806 49 S HN 0.739 nan 8.310 nan 0.000 0.496 50 G N 1.181 110.083 108.800 0.170 0.000 2.147 50 G HA2 -0.200 3.761 3.960 0.001 0.000 0.128 50 G HA3 -0.200 3.761 3.960 0.001 0.000 0.128 50 G C 0.621 175.648 174.900 0.212 0.000 1.026 50 G CA 0.186 45.526 45.100 0.400 0.000 0.693 50 G HN 0.367 nan 8.290 nan 0.000 0.499 51 T N 0.682 115.291 114.554 0.093 0.000 2.684 51 T HA -0.141 4.209 4.350 0.001 0.000 0.267 51 T C 2.514 177.276 174.700 0.104 0.000 1.036 51 T CA 2.353 64.464 62.100 0.019 0.000 1.148 51 T CB -0.443 68.412 68.868 -0.022 0.000 0.863 51 T HN 0.394 nan 8.240 nan 0.000 0.436 52 T N 0.610 115.302 114.554 0.231 0.000 2.777 52 T HA -0.101 4.250 4.350 0.001 0.000 0.266 52 T C 1.486 176.360 174.700 0.290 0.000 1.040 52 T CA 0.933 63.194 62.100 0.269 0.000 1.141 52 T CB -0.362 68.757 68.868 0.418 0.000 0.868 52 T HN 0.428 nan 8.240 nan 0.000 0.444 53 W N 2.084 123.458 121.300 0.122 0.000 2.333 53 W HA -0.142 4.519 4.660 0.001 0.000 0.316 53 W C 2.109 178.644 176.519 0.027 0.000 1.215 53 W CA 0.409 57.805 57.345 0.085 0.000 1.278 53 W CB -1.070 28.448 29.460 0.095 0.000 1.154 53 W HN 0.048 nan 8.180 nan 0.000 0.486 54 V N 0.562 120.553 119.914 0.129 0.000 2.515 54 V HA -0.264 3.856 4.120 0.001 0.000 0.250 54 V C 2.457 178.538 176.094 -0.023 0.000 1.058 54 V CA 2.065 64.332 62.300 -0.054 0.000 1.064 54 V CB -1.194 30.545 31.823 -0.140 0.000 0.675 54 V HN 0.094 nan 8.190 nan 0.000 0.461 55 S N -0.102 115.600 115.700 0.004 0.000 2.368 55 S HA -0.251 4.220 4.470 0.001 0.000 0.225 55 S C 2.012 176.599 174.600 -0.022 0.000 1.030 55 S CA 1.786 59.966 58.200 -0.033 0.000 0.999 55 S CB -0.245 62.940 63.200 -0.025 0.000 0.844 55 S HN 0.684 nan 8.310 nan 0.000 0.459 56 E N 1.469 121.697 120.200 0.048 0.000 2.047 56 E HA -0.060 4.290 4.350 0.001 0.000 0.191 56 E C 1.817 178.449 176.600 0.053 0.000 0.987 56 E CA 1.016 57.448 56.400 0.053 0.000 0.799 56 E CB -0.412 29.354 29.700 0.110 0.000 0.752 56 E HN 0.510 nan 8.360 nan 0.000 0.449 57 I N 0.228 120.845 120.570 0.078 0.000 2.118 57 I HA -0.294 3.876 4.170 0.001 0.000 0.241 57 I C 2.165 178.291 176.117 0.016 0.000 1.070 57 I CA 0.796 62.128 61.300 0.053 0.000 1.327 57 I CB -0.306 37.697 38.000 0.005 0.000 1.034 57 I HN 0.248 nan 8.210 nan 0.000 0.405 58 L N 0.221 121.418 121.223 -0.042 0.000 2.046 58 L HA -0.269 4.072 4.340 0.001 0.000 0.208 58 L C 2.245 179.001 176.870 -0.191 0.000 1.077 58 L CA 2.106 56.872 54.840 -0.124 0.000 0.747 58 L CB -1.329 40.593 42.059 -0.227 0.000 0.896 58 L HN 0.320 nan 8.230 nan 0.000 0.432 59 D N -0.373 119.933 120.400 -0.157 0.000 2.144 59 D HA -0.172 4.468 4.640 0.001 0.000 0.199 59 D C 2.419 178.725 176.300 0.010 0.000 0.984 59 D CA 0.834 54.770 54.000 -0.107 0.000 0.834 59 D CB 0.095 40.842 40.800 -0.087 0.000 0.955 59 D HN 0.190 nan 8.370 nan 0.000 0.465 60 L N -0.010 121.227 121.223 0.023 0.000 2.046 60 L HA -0.141 4.199 4.340 0.001 0.000 0.208 60 L C 2.499 179.423 176.870 0.091 0.000 1.077 60 L CA 0.747 55.616 54.840 0.049 0.000 0.747 60 L CB -0.332 41.765 42.059 0.064 0.000 0.896 60 L HN 0.145 nan 8.230 nan 0.000 0.432 61 I N -1.485 119.161 120.570 0.125 0.000 2.163 61 I HA -0.345 3.826 4.170 0.001 0.000 0.243 61 I C 2.334 178.601 176.117 0.250 0.000 1.085 61 I CA 1.447 62.855 61.300 0.181 0.000 1.347 61 I CB -0.387 37.743 38.000 0.218 0.000 1.044 61 I HN 0.178 nan 8.210 nan 0.000 0.408 62 Y N 0.662 120.971 120.300 0.015 0.000 2.421 62 Y HA -0.115 4.435 4.550 0.001 0.000 0.292 62 Y C 1.924 177.825 175.900 0.002 0.000 1.136 62 Y CA 0.845 58.950 58.100 0.010 0.000 1.255 62 Y CB -0.599 37.866 38.460 0.009 0.000 0.991 62 Y HN 0.280 nan 8.280 nan 0.000 0.552 63 N N -0.255 118.537 118.700 0.153 0.000 2.234 63 N HA 0.016 4.757 4.740 0.001 0.000 0.227 63 N C -0.422 175.113 175.510 0.041 0.000 1.151 63 N CA 0.114 53.206 53.050 0.071 0.000 0.865 63 N CB -0.115 38.398 38.487 0.043 0.000 1.066 63 N HN 0.280 nan 8.380 nan 0.000 0.515 64 N N 0.196 118.927 118.700 0.053 0.000 2.725 64 N HA -0.222 4.519 4.740 0.001 0.000 0.249 64 N C 0.671 176.201 175.510 0.033 0.000 1.103 64 N CA 0.618 53.691 53.050 0.039 0.000 0.707 64 N CB -1.025 37.475 38.487 0.022 0.000 1.043 64 N HN 0.473 nan 8.380 nan 0.000 0.553 65 G N -0.420 108.401 108.800 0.035 0.000 2.148 65 G HA2 -0.332 3.629 3.960 0.001 0.000 0.254 65 G HA3 -0.332 3.629 3.960 0.001 0.000 0.254 65 G C -0.312 174.554 174.900 -0.056 0.000 0.981 65 G CA 0.226 45.340 45.100 0.022 0.000 0.670 65 G HN 0.610 nan 8.290 nan 0.000 0.528 66 D N 0.805 121.173 120.400 -0.053 0.000 2.359 66 D HA 0.568 5.208 4.640 0.001 0.000 0.250 66 D C 1.603 177.819 176.300 -0.140 0.000 1.264 66 D CA 0.554 54.505 54.000 -0.081 0.000 0.911 66 D CB 0.632 41.409 40.800 -0.039 0.000 1.056 66 D HN 0.384 nan 8.370 nan 0.000 0.499 67 A N 4.829 127.496 122.820 -0.255 0.000 1.908 67 A HA -0.187 4.133 4.320 0.001 0.000 0.218 67 A C 1.952 179.459 177.584 -0.130 0.000 1.181 67 A CA 1.054 52.914 52.037 -0.295 0.000 0.627 67 A CB -0.165 18.573 19.000 -0.436 0.000 0.818 67 A HN 0.526 nan 8.150 nan 0.000 0.445 68 E N 0.138 120.286 120.200 -0.087 0.000 2.072 68 E HA -0.135 4.216 4.350 0.001 0.000 0.191 68 E C 1.981 178.551 176.600 -0.050 0.000 0.985 68 E CA 1.182 57.550 56.400 -0.053 0.000 0.801 68 E CB -0.295 29.384 29.700 -0.035 0.000 0.750 68 E HN 0.661 nan 8.360 nan 0.000 0.452 69 K N -0.161 120.210 120.400 -0.048 0.000 2.097 69 K HA -0.088 4.233 4.320 0.001 0.000 0.206 69 K C 2.073 178.647 176.600 -0.044 0.000 1.049 69 K CA 1.252 57.517 56.287 -0.037 0.000 0.933 69 K CB -0.131 32.355 32.500 -0.024 0.000 0.717 69 K HN 0.132 nan 8.250 nan 0.000 0.442 70 C N 0.997 120.263 119.300 -0.057 0.000 2.539 70 C HA 0.054 4.514 4.460 0.001 0.000 0.271 70 C C 1.452 176.398 174.990 -0.074 0.000 1.412 70 C CA 0.280 59.261 59.018 -0.061 0.000 1.729 70 C CB -0.801 26.902 27.740 -0.061 0.000 1.739 70 C HN 0.327 nan 8.230 nan 0.000 0.570 71 K N 0.823 121.181 120.400 -0.070 0.000 2.372 71 K HA 0.044 4.364 4.320 0.001 0.000 0.200 71 K C 2.012 178.567 176.600 -0.075 0.000 1.022 71 K CA -0.213 56.029 56.287 -0.074 0.000 1.125 71 K CB 0.044 32.509 32.500 -0.059 0.000 0.855 71 K HN 0.580 nan 8.250 nan 0.000 0.524 72 R N 0.481 120.939 120.500 -0.069 0.000 2.127 72 R HA -0.068 4.272 4.340 0.001 0.000 0.238 72 R C 0.320 176.570 176.300 -0.083 0.000 1.134 72 R CA 1.313 57.376 56.100 -0.063 0.000 0.975 72 R CB -0.085 30.186 30.300 -0.049 0.000 0.865 72 R HN -0.015 nan 8.270 nan 0.000 0.447 73 D N -1.457 118.872 120.400 -0.118 0.000 2.692 73 D HA 0.386 5.026 4.640 0.001 0.000 0.290 73 D C -1.468 174.678 176.300 -0.256 0.000 1.281 73 D CA -0.241 53.657 54.000 -0.169 0.000 0.804 73 D CB 1.731 42.436 40.800 -0.159 0.000 1.331 73 D HN 0.159 nan 8.370 nan 0.000 0.432 74 A N 0.823 123.401 122.820 -0.404 0.000 2.466 74 A HA 0.153 4.473 4.320 0.001 0.000 0.238 74 A C 1.466 178.675 177.584 -0.625 0.000 1.074 74 A CA -0.092 51.562 52.037 -0.638 0.000 0.774 74 A CB 0.172 18.451 19.000 -1.201 0.000 1.015 74 A HN 0.567 nan 8.150 nan 0.000 0.498 75 I N 1.263 121.514 120.570 -0.532 0.000 2.264 75 I HA -0.281 3.890 4.170 0.001 0.000 0.248 75 I C 1.927 177.886 176.117 -0.263 0.000 1.111 75 I CA 2.179 63.281 61.300 -0.330 0.000 1.382 75 I CB -0.577 37.277 38.000 -0.244 0.000 1.060 75 I HN 0.785 nan 8.210 nan 0.000 0.418 76 Y N -0.710 119.448 120.300 -0.237 0.000 2.616 76 Y HA 0.115 4.665 4.550 0.001 0.000 0.296 76 Y C 1.859 177.749 175.900 -0.017 0.000 1.154 76 Y CA 0.504 58.559 58.100 -0.075 0.000 1.325 76 Y CB -1.034 37.418 38.460 -0.014 0.000 1.007 76 Y HN 0.029 nan 8.280 nan 0.000 0.542 77 K N 0.530 120.799 120.400 -0.218 0.000 2.313 77 K HA 0.168 4.488 4.320 0.001 0.000 0.197 77 K C 1.905 178.458 176.600 -0.079 0.000 1.061 77 K CA 0.206 56.435 56.287 -0.097 0.000 0.980 77 K CB 0.085 32.487 32.500 -0.163 0.000 0.888 77 K HN 0.318 nan 8.250 nan 0.000 0.502 78 R N 0.775 121.198 120.500 -0.130 0.000 2.092 78 R HA 0.010 4.350 4.340 0.001 0.000 0.231 78 R C 0.522 176.788 176.300 -0.057 0.000 1.119 78 R CA 0.799 56.845 56.100 -0.090 0.000 0.970 78 R CB 0.240 30.471 30.300 -0.115 0.000 0.864 78 R HN -0.127 nan 8.270 nan 0.000 0.440 79 V N 2.789 122.673 119.914 -0.049 0.000 2.320 79 V HA 0.237 4.357 4.120 0.001 0.000 0.268 79 V C -2.453 173.656 176.094 0.025 0.000 1.021 79 V CA -1.921 60.360 62.300 -0.030 0.000 0.813 79 V CB 1.300 33.087 31.823 -0.060 0.000 1.054 79 V HN -0.004 nan 8.190 nan 0.000 0.444 80 P HA 0.063 nan 4.420 nan 0.000 0.268 80 P C -0.456 176.932 177.300 0.148 0.000 1.204 80 P CA -0.161 63.005 63.100 0.110 0.000 0.768 80 P CB 0.345 32.094 31.700 0.082 0.000 0.842 81 F N 4.759 124.718 119.950 0.017 0.000 2.464 81 F HA 0.176 4.703 4.527 0.001 0.000 0.353 81 F C 1.406 177.187 175.800 -0.032 0.000 1.191 81 F CA -0.911 57.078 58.000 -0.018 0.000 1.147 81 F CB -0.246 38.794 39.000 0.068 0.000 1.294 81 F HN 0.356 nan 8.300 nan 0.000 0.583 82 M N 4.018 123.736 119.600 0.196 0.000 2.082 82 M HA -0.217 4.264 4.480 0.001 0.000 0.258 82 M C 1.960 178.218 176.300 -0.070 0.000 1.071 82 M CA 2.442 57.703 55.300 -0.065 0.000 1.103 82 M CB -0.257 32.204 32.600 -0.232 0.000 1.307 82 M HN 0.612 nan 8.290 nan 0.000 0.409 83 E N 0.384 120.603 120.200 0.031 0.000 2.482 83 E HA -0.080 4.271 4.350 0.001 0.000 0.196 83 E C 0.421 176.956 176.600 -0.108 0.000 1.047 83 E CA 0.168 56.591 56.400 0.039 0.000 0.869 83 E CB -0.623 29.246 29.700 0.282 0.000 0.836 83 E HN 0.459 nan 8.360 nan 0.000 0.520 84 L N 2.212 123.176 121.223 -0.433 0.000 2.407 84 L HA 0.268 4.609 4.340 0.001 0.000 0.282 84 L C -0.651 176.065 176.870 -0.257 0.000 1.110 84 L CA 0.102 54.619 54.840 -0.538 0.000 0.863 84 L CB -0.041 41.367 42.059 -1.085 0.000 1.207 84 L HN 0.005 nan 8.230 nan 0.000 0.454 85 I N 6.476 126.935 120.570 -0.185 0.000 2.447 85 I HA 0.427 4.598 4.170 0.001 0.000 0.287 85 I C -0.677 175.296 176.117 -0.239 0.000 1.023 85 I CA -0.352 60.833 61.300 -0.192 0.000 1.083 85 I CB 1.599 39.484 38.000 -0.191 0.000 1.245 85 I HN 0.410 nan 8.210 nan 0.000 0.434 86 I N 7.818 128.245 120.570 -0.238 0.000 2.500 86 I HA 0.336 4.506 4.170 0.001 0.000 0.286 86 I C -2.443 173.567 176.117 -0.179 0.000 1.063 86 I CA -1.996 59.138 61.300 -0.275 0.000 1.062 86 I CB 2.379 40.231 38.000 -0.246 0.000 1.223 86 I HN 0.246 nan 8.210 nan 0.000 0.435 87 P HA 0.080 nan 4.420 nan 0.000 0.268 87 P C 0.886 178.173 177.300 -0.022 0.000 1.204 87 P CA 0.698 63.777 63.100 -0.036 0.000 0.768 87 P CB 0.929 32.680 31.700 0.086 0.000 0.842 88 G N 2.591 111.379 108.800 -0.019 0.000 2.205 88 G HA2 -0.257 3.703 3.960 0.001 0.000 0.261 88 G HA3 -0.257 3.703 3.960 0.001 0.000 0.261 88 G C 0.624 175.521 174.900 -0.006 0.000 0.980 88 G CA 0.221 45.319 45.100 -0.004 0.000 0.632 88 G HN 0.477 nan 8.290 nan 0.000 0.533 89 I N -1.020 119.534 120.570 -0.027 0.000 3.650 89 I HA 0.348 4.518 4.170 0.001 0.000 0.261 89 I C 1.022 177.132 176.117 -0.011 0.000 1.154 89 I CA 1.738 63.031 61.300 -0.011 0.000 1.418 89 I CB 0.292 38.278 38.000 -0.023 0.000 1.539 89 I HN 0.268 nan 8.210 nan 0.000 0.449 90 T N 1.014 115.540 114.554 -0.045 0.000 2.886 90 T HA 0.338 4.688 4.350 0.001 0.000 0.330 90 T C -1.783 172.871 174.700 -0.077 0.000 1.488 90 T CA -0.502 61.578 62.100 -0.033 0.000 1.054 90 T CB 1.638 70.499 68.868 -0.012 0.000 1.348 90 T HN 0.140 nan 8.240 nan 0.000 0.489 91 N N 1.506 120.173 118.700 -0.055 0.000 2.594 91 N HA 0.315 5.055 4.740 0.001 0.000 0.280 91 N C 1.019 176.508 175.510 -0.035 0.000 1.156 91 N CA 0.172 53.174 53.050 -0.080 0.000 0.831 91 N CB 1.416 39.847 38.487 -0.093 0.000 1.379 91 N HN 0.827 nan 8.380 nan 0.000 0.536 92 G N 1.341 110.113 108.800 -0.047 0.000 2.422 92 G HA2 -0.148 3.812 3.960 0.001 0.000 0.218 92 G HA3 -0.148 3.812 3.960 0.001 0.000 0.218 92 G C 1.312 176.209 174.900 -0.006 0.000 1.146 92 G CA 0.919 46.013 45.100 -0.012 0.000 0.769 92 G HN 0.403 nan 8.290 nan 0.000 0.547 93 V N 0.696 120.603 119.914 -0.012 0.000 2.295 93 V HA -0.120 4.000 4.120 0.001 0.000 0.246 93 V C 2.825 179.011 176.094 0.152 0.000 1.049 93 V CA 1.979 64.333 62.300 0.090 0.000 1.024 93 V CB -0.259 31.627 31.823 0.105 0.000 0.648 93 V HN 0.272 nan 8.190 nan 0.000 0.447 94 E N -0.381 119.859 120.200 0.066 0.000 2.106 94 E HA -0.150 4.201 4.350 0.001 0.000 0.192 94 E C 2.167 178.804 176.600 0.061 0.000 0.984 94 E CA 1.227 57.659 56.400 0.053 0.000 0.806 94 E CB -0.383 29.325 29.700 0.012 0.000 0.750 94 E HN 0.572 nan 8.360 nan 0.000 0.458 95 M N 0.138 119.773 119.600 0.057 0.000 2.080 95 M HA -0.172 4.309 4.480 0.001 0.000 0.260 95 M C 2.391 178.743 176.300 0.087 0.000 1.068 95 M CA 1.430 56.767 55.300 0.062 0.000 1.109 95 M CB -0.419 32.218 32.600 0.061 0.000 1.342 95 M HN 0.045 nan 8.290 nan 0.000 0.405 96 L N -0.105 121.197 121.223 0.131 0.000 2.093 96 L HA -0.194 4.146 4.340 0.001 0.000 0.208 96 L C 2.178 179.161 176.870 0.189 0.000 1.085 96 L CA 0.785 55.744 54.840 0.197 0.000 0.755 96 L CB -0.782 41.465 42.059 0.314 0.000 0.904 96 L HN 0.322 nan 8.230 nan 0.000 0.435 97 N N 0.668 119.474 118.700 0.176 0.000 2.137 97 N HA -0.195 4.545 4.740 0.001 0.000 0.190 97 N C 1.180 176.711 175.510 0.034 0.000 1.017 97 N CA 1.437 54.528 53.050 0.068 0.000 0.859 97 N CB -0.475 38.038 38.487 0.044 0.000 1.002 97 N HN 0.466 nan 8.380 nan 0.000 0.428 98 N N -0.570 118.158 118.700 0.046 0.000 2.270 98 N HA 0.112 4.852 4.740 0.001 0.000 0.198 98 N C 0.093 175.622 175.510 0.031 0.000 1.117 98 N CA -0.173 52.894 53.050 0.028 0.000 0.845 98 N CB 0.460 38.962 38.487 0.025 0.000 0.980 98 N HN 0.213 nan 8.380 nan 0.000 0.486 99 M N 1.790 121.418 119.600 0.047 0.000 2.209 99 M HA 0.400 4.880 4.480 0.001 0.000 0.355 99 M C -2.591 173.735 176.300 0.043 0.000 1.171 99 M CA -1.930 53.399 55.300 0.048 0.000 1.069 99 M CB 1.069 33.709 32.600 0.067 0.000 1.622 99 M HN -0.203 nan 8.290 nan 0.000 0.459 100 P HA 0.166 nan 4.420 nan 0.000 0.271 100 P C -1.020 176.309 177.300 0.049 0.000 1.218 100 P CA -0.224 62.895 63.100 0.032 0.000 0.780 100 P CB 0.700 32.416 31.700 0.026 0.000 0.901 101 S N 2.756 118.480 115.700 0.041 0.000 2.593 101 S HA 0.298 4.768 4.470 0.001 0.000 0.269 101 S C -1.873 172.762 174.600 0.058 0.000 1.334 101 S CA -0.583 57.651 58.200 0.056 0.000 1.015 101 S CB -0.623 62.598 63.200 0.035 0.000 0.912 101 S HN 0.466 nan 8.310 nan 0.000 0.541 102 P HA 0.306 nan 4.420 nan 0.000 0.281 102 P C -0.958 176.475 177.300 0.222 0.000 1.252 102 P CA -0.391 62.795 63.100 0.143 0.000 0.778 102 P CB 0.567 32.338 31.700 0.119 0.000 0.895 103 R N 2.528 123.135 120.500 0.179 0.000 2.404 103 R HA 0.560 4.901 4.340 0.001 0.000 0.291 103 R C 0.092 176.470 176.300 0.129 0.000 1.025 103 R CA -0.814 55.376 56.100 0.149 0.000 0.991 103 R CB 0.950 31.338 30.300 0.147 0.000 1.053 103 R HN 0.480 nan 8.270 nan 0.000 0.479 104 I N 2.543 123.132 120.570 0.033 0.000 2.354 104 I HA 0.272 4.443 4.170 0.001 0.000 0.292 104 I C -0.460 175.654 176.117 -0.005 0.000 0.989 104 I CA -0.855 60.417 61.300 -0.046 0.000 1.188 104 I CB 1.761 39.638 38.000 -0.206 0.000 1.342 104 I HN 0.176 nan 8.210 nan 0.000 0.457 105 V N 6.408 126.326 119.914 0.007 0.000 2.495 105 V HA 0.386 4.506 4.120 0.001 0.000 0.298 105 V C -0.094 175.944 176.094 -0.092 0.000 1.031 105 V CA -0.837 61.465 62.300 0.004 0.000 0.871 105 V CB 1.916 33.798 31.823 0.098 0.000 0.988 105 V HN 0.666 nan 8.190 nan 0.000 0.432 106 K N 2.492 122.827 120.400 -0.108 0.000 2.159 106 K HA 0.737 5.057 4.320 0.001 0.000 0.266 106 K C -0.761 175.693 176.600 -0.243 0.000 0.975 106 K CA -0.173 55.983 56.287 -0.219 0.000 0.865 106 K CB 1.873 34.226 32.500 -0.245 0.000 1.087 106 K HN 0.775 nan 8.250 nan 0.000 0.446 107 T N 1.447 115.776 114.554 -0.375 0.000 2.868 107 T HA 0.320 4.670 4.350 0.001 0.000 0.306 107 T C -0.704 173.703 174.700 -0.489 0.000 1.224 107 T CA -0.628 61.292 62.100 -0.299 0.000 1.012 107 T CB 0.923 69.700 68.868 -0.152 0.000 1.221 107 T HN 0.727 nan 8.240 nan 0.000 0.499 108 H N 2.544 121.432 119.070 -0.303 0.000 2.674 108 H HA 0.384 4.941 4.556 0.001 0.000 0.274 108 H C 0.234 175.563 175.328 0.002 0.000 1.121 108 H CA -0.118 55.620 56.048 -0.517 0.000 1.132 108 H CB 0.193 29.064 29.762 -1.485 0.000 1.606 108 H HN 0.318 nan 8.280 nan 0.000 0.558 109 L N 3.050 124.493 121.223 0.366 0.000 2.453 109 L HA 0.131 4.471 4.340 0.001 0.000 0.272 109 L C -1.917 175.314 176.870 0.600 0.000 1.182 109 L CA -1.643 53.541 54.840 0.573 0.000 0.858 109 L CB 0.333 42.690 42.059 0.497 0.000 1.120 109 L HN -0.122 nan 8.230 nan 0.000 0.474 110 P HA -0.059 nan 4.420 nan 0.000 0.268 110 P C 0.997 178.348 177.300 0.084 0.000 1.208 110 P CA -0.284 62.892 63.100 0.127 0.000 0.777 110 P CB 0.494 32.299 31.700 0.175 0.000 0.875 111 V N 0.950 120.622 119.914 -0.405 0.000 2.324 111 V HA -0.314 3.806 4.120 0.001 0.000 0.250 111 V C 1.900 177.957 176.094 -0.062 0.000 1.060 111 V CA 2.019 63.962 62.300 -0.595 0.000 1.042 111 V CB -1.852 29.400 31.823 -0.951 0.000 0.650 111 V HN 0.585 nan 8.190 nan 0.000 0.450 112 Q N 0.091 119.870 119.800 -0.035 0.000 2.488 112 Q HA 0.015 4.356 4.340 0.001 0.000 0.211 112 Q C 1.707 177.823 176.000 0.193 0.000 0.967 112 Q CA 1.103 56.948 55.803 0.070 0.000 0.926 112 Q CB -0.310 28.441 28.738 0.022 0.000 0.992 112 Q HN 0.575 nan 8.270 nan 0.000 0.506 113 L N 0.248 121.621 121.223 0.249 0.000 2.616 113 L HA 0.239 4.580 4.340 0.001 0.000 0.229 113 L C 0.422 177.544 176.870 0.420 0.000 1.110 113 L CA -0.147 54.937 54.840 0.406 0.000 0.884 113 L CB 0.037 42.360 42.059 0.440 0.000 1.115 113 L HN 0.136 nan 8.230 nan 0.000 0.481 114 L N 1.684 123.094 121.223 0.312 0.000 2.490 114 L HA 0.194 4.535 4.340 0.001 0.000 0.274 114 L C -1.948 175.013 176.870 0.151 0.000 1.201 114 L CA -1.159 53.790 54.840 0.181 0.000 0.869 114 L CB -0.064 41.980 42.059 -0.025 0.000 1.123 114 L HN -0.068 nan 8.230 nan 0.000 0.484 115 P HA 0.015 nan 4.420 nan 0.000 0.264 115 P C 0.349 177.686 177.300 0.061 0.000 1.183 115 P CA 0.267 63.446 63.100 0.131 0.000 0.763 115 P CB 0.513 32.340 31.700 0.211 0.000 0.807 116 S N 1.014 116.757 115.700 0.073 0.000 2.447 116 S HA -0.156 4.315 4.470 0.001 0.000 0.233 116 S C 2.029 176.642 174.600 0.022 0.000 1.006 116 S CA 1.281 59.560 58.200 0.132 0.000 0.957 116 S CB -0.923 62.402 63.200 0.207 0.000 0.773 116 S HN 0.419 nan 8.310 nan 0.000 0.507 117 S N 0.705 116.354 115.700 -0.084 0.000 2.400 117 S HA -0.057 4.413 4.470 0.001 0.000 0.232 117 S C 1.303 175.757 174.600 -0.245 0.000 1.025 117 S CA 1.158 59.245 58.200 -0.188 0.000 0.993 117 S CB -0.727 62.278 63.200 -0.325 0.000 0.808 117 S HN 0.640 nan 8.310 nan 0.000 0.478 118 F N 0.126 119.945 119.950 -0.217 0.000 2.171 118 F HA -0.041 4.486 4.527 0.001 0.000 0.300 118 F C 2.000 177.654 175.800 -0.243 0.000 1.090 118 F CA 1.238 59.064 58.000 -0.291 0.000 1.293 118 F CB -0.553 38.130 39.000 -0.528 0.000 1.013 118 F HN 0.330 nan 8.300 nan 0.000 0.486 119 W N 0.502 121.820 121.300 0.030 0.000 2.409 119 W HA -0.090 4.571 4.660 0.001 0.000 0.299 119 W C 2.294 178.851 176.519 0.062 0.000 1.203 119 W CA 0.400 57.617 57.345 -0.213 0.000 1.298 119 W CB -0.489 28.807 29.460 -0.274 0.000 1.127 119 W HN -0.203 nan 8.180 nan 0.000 0.528 120 K N 0.331 120.885 120.400 0.256 0.000 2.097 120 K HA -0.114 4.206 4.320 0.001 0.000 0.206 120 K C 1.397 178.080 176.600 0.139 0.000 1.049 120 K CA 1.123 57.518 56.287 0.180 0.000 0.933 120 K CB -0.390 32.168 32.500 0.097 0.000 0.717 120 K HN 0.186 nan 8.250 nan 0.000 0.442 121 N N 1.221 119.979 118.700 0.097 0.000 2.398 121 N HA -0.098 4.642 4.740 0.001 0.000 0.188 121 N C -0.367 175.236 175.510 0.156 0.000 1.122 121 N CA 0.502 53.600 53.050 0.081 0.000 0.866 121 N CB 0.193 38.681 38.487 0.003 0.000 0.970 121 N HN 0.113 nan 8.380 nan 0.000 0.462 122 D N 0.473 121.029 120.400 0.260 0.000 2.751 122 D HA -0.170 4.470 4.640 0.001 0.000 0.233 122 D C -0.564 175.914 176.300 0.297 0.000 1.149 122 D CA 0.258 54.475 54.000 0.361 0.000 0.682 122 D CB -1.748 39.220 40.800 0.279 0.000 1.068 122 D HN 0.203 nan 8.370 nan 0.000 0.429 123 C N 0.779 120.243 119.300 0.273 0.000 2.703 123 C HA 0.159 4.619 4.460 0.001 0.000 0.411 123 C C 1.253 176.412 174.990 0.281 0.000 1.290 123 C CA -0.421 58.747 59.018 0.250 0.000 2.054 123 C CB 0.327 28.255 27.740 0.313 0.000 2.732 123 C HN 0.228 nan 8.230 nan 0.000 0.650 124 K N 1.864 122.397 120.400 0.222 0.000 2.270 124 K HA 0.530 4.850 4.320 0.001 0.000 0.276 124 K C -0.640 176.179 176.600 0.365 0.000 1.023 124 K CA 0.394 56.852 56.287 0.285 0.000 0.955 124 K CB 0.474 32.980 32.500 0.010 0.000 0.975 124 K HN 0.507 nan 8.250 nan 0.000 0.471 125 I N 3.761 124.617 120.570 0.478 0.000 2.582 125 I HA 0.339 4.510 4.170 0.001 0.000 0.292 125 I C -0.480 175.746 176.117 0.181 0.000 1.066 125 I CA -0.777 60.683 61.300 0.267 0.000 1.053 125 I CB 1.869 40.020 38.000 0.252 0.000 1.241 125 I HN 0.388 nan 8.210 nan 0.000 0.421 126 I N 5.750 126.340 120.570 0.033 0.000 2.330 126 I HA 0.262 4.433 4.170 0.001 0.000 0.289 126 I C -1.067 174.930 176.117 -0.199 0.000 1.001 126 I CA -0.672 60.560 61.300 -0.113 0.000 1.193 126 I CB 1.092 39.039 38.000 -0.089 0.000 1.345 126 I HN 0.461 nan 8.210 nan 0.000 0.461 127 Y N 7.024 127.098 120.300 -0.376 0.000 2.330 127 Y HA 0.573 5.124 4.550 0.001 0.000 0.336 127 Y C -0.621 174.929 175.900 -0.584 0.000 1.036 127 Y CA -0.537 57.225 58.100 -0.563 0.000 1.125 127 Y CB 1.323 39.381 38.460 -0.669 0.000 1.194 127 Y HN 0.229 nan 8.280 nan 0.000 0.469 128 V N 5.879 125.194 119.914 -0.998 0.000 2.448 128 V HA 0.809 4.930 4.120 0.001 0.000 0.295 128 V C -0.259 175.388 176.094 -0.744 0.000 1.025 128 V CA -0.726 61.168 62.300 -0.677 0.000 0.859 128 V CB 0.948 32.551 31.823 -0.365 0.000 0.988 128 V HN 0.934 nan 8.190 nan 0.000 0.431 129 A N 5.078 127.639 122.820 -0.433 0.000 2.337 129 A HA 0.978 5.299 4.320 0.001 0.000 0.331 129 A C -0.358 177.454 177.584 0.380 0.000 1.137 129 A CA -0.813 51.242 52.037 0.031 0.000 0.807 129 A CB 1.674 20.817 19.000 0.238 0.000 1.250 129 A HN 0.849 nan 8.150 nan 0.000 0.468 130 R N 1.137 121.976 120.500 0.565 0.000 2.740 130 R HA 0.257 4.597 4.340 0.001 0.000 0.273 130 R C -0.781 175.726 176.300 0.345 0.000 0.998 130 R CA -0.705 55.676 56.100 0.469 0.000 0.900 130 R CB 1.190 31.569 30.300 0.132 0.000 1.223 130 R HN 1.036 nan 8.270 nan 0.000 0.466 131 N N 2.529 121.338 118.700 0.181 0.000 2.458 131 N HA -0.059 4.681 4.740 0.001 0.000 0.258 131 N C 0.534 175.744 175.510 -0.499 0.000 1.219 131 N CA 0.640 53.555 53.050 -0.224 0.000 0.902 131 N CB 1.581 40.009 38.487 -0.098 0.000 1.076 131 N HN 0.681 nan 8.380 nan 0.000 0.455 132 A N 3.840 126.075 122.820 -0.975 0.000 1.908 132 A HA -0.217 4.103 4.320 0.001 0.000 0.218 132 A C 2.182 179.324 177.584 -0.737 0.000 1.181 132 A CA 1.427 52.685 52.037 -1.298 0.000 0.627 132 A CB -0.466 17.670 19.000 -1.439 0.000 0.818 132 A HN 0.866 nan 8.150 nan 0.000 0.445 133 K N -0.587 119.360 120.400 -0.756 0.000 2.026 133 K HA -0.160 4.161 4.320 0.001 0.000 0.208 133 K C 1.535 177.961 176.600 -0.289 0.000 1.048 133 K CA 1.511 57.320 56.287 -0.796 0.000 0.929 133 K CB -0.280 31.358 32.500 -1.436 0.000 0.713 133 K HN 0.400 nan 8.250 nan 0.000 0.439 134 D N 0.461 120.720 120.400 -0.234 0.000 2.144 134 D HA -0.104 4.536 4.640 0.001 0.000 0.200 134 D C 1.978 178.200 176.300 -0.129 0.000 0.978 134 D CA 0.720 54.670 54.000 -0.082 0.000 0.833 134 D CB -0.161 40.591 40.800 -0.080 0.000 0.961 134 D HN -0.081 nan 8.370 nan 0.000 0.470 135 V N 0.769 120.558 119.914 -0.208 0.000 2.295 135 V HA -0.194 3.927 4.120 0.001 0.000 0.246 135 V C 2.557 178.625 176.094 -0.044 0.000 1.049 135 V CA 1.355 63.589 62.300 -0.110 0.000 1.024 135 V CB -0.506 31.288 31.823 -0.048 0.000 0.648 135 V HN 0.092 nan 8.190 nan 0.000 0.447 136 V N -0.426 119.277 119.914 -0.353 0.000 2.407 136 V HA -0.188 3.933 4.120 0.001 0.000 0.248 136 V C 2.321 178.562 176.094 0.246 0.000 1.055 136 V CA 2.211 64.288 62.300 -0.372 0.000 1.049 136 V CB 0.145 31.266 31.823 -1.170 0.000 0.662 136 V HN 0.366 nan 8.190 nan 0.000 0.455 137 V N -0.181 119.851 119.914 0.196 0.000 2.261 137 V HA -0.235 3.885 4.120 0.001 0.000 0.246 137 V C 2.734 178.989 176.094 0.268 0.000 1.047 137 V CA 2.526 64.934 62.300 0.179 0.000 1.015 137 V CB -1.011 30.858 31.823 0.077 0.000 0.642 137 V HN 0.664 nan 8.190 nan 0.000 0.446 138 S N -1.341 114.460 115.700 0.167 0.000 2.370 138 S HA -0.247 4.223 4.470 0.001 0.000 0.226 138 S C 2.058 176.804 174.600 0.244 0.000 1.033 138 S CA 1.765 60.041 58.200 0.126 0.000 1.011 138 S CB -0.423 62.740 63.200 -0.061 0.000 0.852 138 S HN 0.615 nan 8.310 nan 0.000 0.457 139 Y N 0.658 121.064 120.300 0.177 0.000 2.314 139 Y HA -0.020 4.531 4.550 0.000 0.000 0.293 139 Y C 2.066 177.996 175.900 0.049 0.000 1.129 139 Y CA 0.736 59.013 58.100 0.295 0.000 1.201 139 Y CB -1.267 37.516 38.460 0.538 0.000 0.999 139 Y HN 0.492 nan 8.280 nan 0.000 0.541 140 Y N -0.378 119.814 120.300 -0.180 0.000 2.097 140 Y HA -0.337 4.214 4.550 0.001 0.000 0.282 140 Y C 2.171 177.748 175.900 -0.538 0.000 1.152 140 Y CA 2.097 59.662 58.100 -0.891 0.000 1.136 140 Y CB -1.206 36.954 38.460 -0.500 0.000 0.975 140 Y HN 0.106 nan 8.280 nan 0.000 0.498 141 Y N -1.668 118.490 120.300 -0.237 0.000 2.181 141 Y HA -0.253 4.297 4.550 0.001 0.000 0.288 141 Y C 2.397 178.217 175.900 -0.133 0.000 1.146 141 Y CA 1.586 59.530 58.100 -0.261 0.000 1.164 141 Y CB -0.829 37.562 38.460 -0.115 0.000 0.982 141 Y HN 0.222 nan 8.280 nan 0.000 0.515 142 F N -0.555 119.370 119.950 -0.041 0.000 2.095 142 F HA -0.295 4.232 4.527 0.001 0.000 0.298 142 F C 2.051 177.779 175.800 -0.120 0.000 1.104 142 F CA 1.294 59.261 58.000 -0.056 0.000 1.232 142 F CB -1.100 37.912 39.000 0.021 0.000 0.987 142 F HN 0.071 nan 8.300 nan 0.000 0.475 143 Y N 0.506 120.538 120.300 -0.446 0.000 2.193 143 Y HA -0.330 4.220 4.550 0.001 0.000 0.285 143 Y C 2.642 178.295 175.900 -0.411 0.000 1.166 143 Y CA 1.927 59.667 58.100 -0.600 0.000 1.181 143 Y CB -0.337 37.763 38.460 -0.601 0.000 0.976 143 Y HN 0.204 nan 8.280 nan 0.000 0.520 144 Q N -0.799 118.835 119.800 -0.278 0.000 2.079 144 Q HA -0.218 4.122 4.340 0.001 0.000 0.200 144 Q C 2.174 178.061 176.000 -0.189 0.000 0.974 144 Q CA 1.937 57.591 55.803 -0.249 0.000 0.840 144 Q CB -0.183 28.366 28.738 -0.314 0.000 0.898 144 Q HN 0.627 nan 8.270 nan 0.000 0.430 145 M N -1.395 118.089 119.600 -0.193 0.000 2.394 145 M HA 0.236 4.716 4.480 0.001 0.000 0.266 145 M C 0.638 176.796 176.300 -0.237 0.000 1.098 145 M CA 0.875 56.069 55.300 -0.177 0.000 1.149 145 M CB 0.251 32.775 32.600 -0.127 0.000 1.369 145 M HN -0.121 nan 8.290 nan 0.000 0.450 146 A N 1.608 124.212 122.820 -0.360 0.000 2.478 146 A HA 0.472 4.792 4.320 0.001 0.000 0.327 146 A C 0.498 177.978 177.584 -0.173 0.000 1.431 146 A CA -0.754 51.074 52.037 -0.348 0.000 1.014 146 A CB 0.055 18.584 19.000 -0.785 0.000 1.143 146 A HN 0.269 nan 8.150 nan 0.000 0.532 147 K N 2.071 122.347 120.400 -0.207 0.000 2.442 147 K HA -0.074 4.247 4.320 0.001 0.000 0.198 147 K C 1.241 177.850 176.600 0.015 0.000 1.042 147 K CA 0.515 56.699 56.287 -0.173 0.000 0.958 147 K CB -0.387 31.850 32.500 -0.438 0.000 0.766 147 K HN 0.729 nan 8.250 nan 0.000 0.474 148 I N 0.954 121.492 120.570 -0.053 0.000 2.493 148 I HA -0.189 3.981 4.170 0.001 0.000 0.254 148 I C 0.264 176.108 176.117 -0.454 0.000 1.160 148 I CA 0.842 61.980 61.300 -0.269 0.000 1.445 148 I CB -0.236 37.327 38.000 -0.727 0.000 1.086 148 I HN 0.107 nan 8.210 nan 0.000 0.433 149 H N 1.248 120.133 119.070 -0.308 0.000 2.690 149 H HA 0.239 4.796 4.556 0.001 0.000 0.365 149 H C -2.133 173.113 175.328 -0.137 0.000 1.142 149 H CA -1.426 54.450 56.048 -0.288 0.000 1.417 149 H CB -0.381 28.880 29.762 -0.836 0.000 1.446 149 H HN 0.070 nan 8.280 nan 0.000 0.599 150 P HA -0.029 nan 4.420 nan 0.000 0.272 150 P C -0.323 177.116 177.300 0.232 0.000 1.240 150 P CA -0.277 62.937 63.100 0.189 0.000 0.791 150 P CB 0.573 32.433 31.700 0.266 0.000 0.978 151 E N 2.545 122.852 120.200 0.178 0.000 2.558 151 E HA -0.054 4.296 4.350 0.001 0.000 0.255 151 E C -1.244 175.513 176.600 0.263 0.000 0.968 151 E CA -0.660 55.839 56.400 0.165 0.000 0.939 151 E CB -0.114 29.649 29.700 0.104 0.000 0.921 151 E HN 0.368 nan 8.360 nan 0.000 0.477 152 P HA -0.049 nan 4.420 nan 0.000 0.225 152 P C 0.761 178.203 177.300 0.236 0.000 1.156 152 P CA 1.107 64.353 63.100 0.242 0.000 0.787 152 P CB 0.451 32.091 31.700 -0.100 0.000 0.802 153 G N 0.280 109.179 108.800 0.166 0.000 2.553 153 G HA2 -0.193 3.768 3.960 0.001 0.000 0.242 153 G HA3 -0.193 3.768 3.960 0.001 0.000 0.242 153 G C -0.036 174.982 174.900 0.197 0.000 1.277 153 G CA 0.037 45.223 45.100 0.143 0.000 0.910 153 G HN 0.553 nan 8.290 nan 0.000 0.576 154 T N -1.516 113.122 114.554 0.140 0.000 2.828 154 T HA 0.331 4.682 4.350 0.001 0.000 0.290 154 T C 1.399 176.134 174.700 0.058 0.000 1.019 154 T CA 0.765 62.949 62.100 0.139 0.000 1.031 154 T CB 1.185 70.088 68.868 0.057 0.000 1.001 154 T HN 1.338 nan 8.240 nan 0.000 0.531 155 W N 1.551 122.643 121.300 -0.347 0.000 2.304 155 W HA -0.254 4.406 4.660 0.000 0.000 0.315 155 W C 1.361 177.630 176.519 -0.417 0.000 1.233 155 W CA 1.977 58.813 57.345 -0.848 0.000 1.261 155 W CB -0.280 28.703 29.460 -0.796 0.000 1.150 155 W HN 0.818 nan 8.180 nan 0.000 0.494 156 E N 0.578 120.496 120.200 -0.470 0.000 2.051 156 E HA -0.223 4.127 4.350 0.001 0.000 0.192 156 E C 1.940 178.297 176.600 -0.406 0.000 0.991 156 E CA 2.172 58.265 56.400 -0.512 0.000 0.799 156 E CB -0.738 28.836 29.700 -0.210 0.000 0.748 156 E HN 0.433 nan 8.360 nan 0.000 0.449 157 E N -0.501 119.565 120.200 -0.224 0.000 2.077 157 E HA -0.164 4.187 4.350 0.001 0.000 0.193 157 E C 1.808 178.314 176.600 -0.156 0.000 0.989 157 E CA 0.824 57.143 56.400 -0.135 0.000 0.800 157 E CB -0.207 29.475 29.700 -0.030 0.000 0.746 157 E HN 0.200 nan 8.360 nan 0.000 0.452 158 F N 1.305 121.067 119.950 -0.313 0.000 2.146 158 F HA -0.167 4.360 4.527 0.001 0.000 0.298 158 F C 2.077 177.631 175.800 -0.411 0.000 1.096 158 F CA 0.823 58.637 58.000 -0.309 0.000 1.275 158 F CB -0.180 38.699 39.000 -0.201 0.000 1.008 158 F HN -0.001 nan 8.300 nan 0.000 0.480 159 L N 0.721 121.502 121.223 -0.737 0.000 2.042 159 L HA -0.210 4.130 4.340 0.001 0.000 0.210 159 L C 2.256 178.905 176.870 -0.369 0.000 1.076 159 L CA 1.949 56.301 54.840 -0.813 0.000 0.749 159 L CB -0.977 40.303 42.059 -1.298 0.000 0.893 159 L HN 0.108 nan 8.230 nan 0.000 0.432 160 E N -0.066 119.941 120.200 -0.322 0.000 2.072 160 E HA -0.205 4.146 4.350 0.001 0.000 0.191 160 E C 2.201 178.713 176.600 -0.145 0.000 0.985 160 E CA 1.129 57.426 56.400 -0.173 0.000 0.801 160 E CB -0.165 29.445 29.700 -0.150 0.000 0.750 160 E HN 0.581 nan 8.360 nan 0.000 0.452 161 K N 0.066 120.334 120.400 -0.220 0.000 2.057 161 K HA -0.140 4.180 4.320 0.001 0.000 0.207 161 K C 2.119 178.600 176.600 -0.198 0.000 1.049 161 K CA 1.104 57.265 56.287 -0.209 0.000 0.931 161 K CB -0.333 32.012 32.500 -0.258 0.000 0.714 161 K HN 0.055 nan 8.250 nan 0.000 0.440 162 F N 1.670 121.336 119.950 -0.473 0.000 2.102 162 F HA -0.205 4.322 4.527 0.000 0.000 0.298 162 F C 2.176 177.990 175.800 0.023 0.000 1.105 162 F CA 1.532 59.364 58.000 -0.280 0.000 1.239 162 F CB -0.108 38.672 39.000 -0.366 0.000 0.991 162 F HN -0.080 nan 8.300 nan 0.000 0.474 163 M N -0.046 119.702 119.600 0.247 0.000 2.213 163 M HA -0.165 4.316 4.480 0.001 0.000 0.263 163 M C 2.116 178.448 176.300 0.054 0.000 1.062 163 M CA 1.611 57.049 55.300 0.229 0.000 1.105 163 M CB -0.552 32.126 32.600 0.130 0.000 1.385 163 M HN 0.299 nan 8.290 nan 0.000 0.417 164 A N -0.362 122.452 122.820 -0.011 0.000 2.251 164 A HA 0.376 4.697 4.320 0.001 0.000 0.209 164 A C 1.671 179.246 177.584 -0.016 0.000 1.187 164 A CA 0.691 52.707 52.037 -0.035 0.000 0.823 164 A CB -0.795 18.177 19.000 -0.046 0.000 0.846 164 A HN 0.638 nan 8.150 nan 0.000 0.486 165 G N -0.698 108.092 108.800 -0.018 0.000 2.168 165 G HA2 -0.307 3.653 3.960 0.001 0.000 0.257 165 G HA3 -0.307 3.653 3.960 0.001 0.000 0.257 165 G C 0.220 175.137 174.900 0.028 0.000 0.997 165 G CA 0.534 45.639 45.100 0.009 0.000 0.708 165 G HN 0.652 nan 8.290 nan 0.000 0.520 166 Q N -0.044 119.751 119.800 -0.008 0.000 2.894 166 Q HA 0.472 4.812 4.340 0.001 0.000 0.358 166 Q C 0.470 176.491 176.000 0.035 0.000 1.155 166 Q CA 0.264 56.075 55.803 0.013 0.000 0.960 166 Q CB 0.597 29.330 28.738 -0.008 0.000 1.428 166 Q HN 0.887 nan 8.270 nan 0.000 0.437 167 V N -4.311 115.660 119.914 0.096 0.000 3.130 167 V HA 0.551 4.671 4.120 0.001 0.000 0.310 167 V C -0.038 176.234 176.094 0.298 0.000 1.158 167 V CA -1.341 61.080 62.300 0.201 0.000 1.029 167 V CB 1.871 33.742 31.823 0.081 0.000 1.057 167 V HN 0.126 nan 8.190 nan 0.000 0.436 168 S N 1.102 117.050 115.700 0.414 0.000 2.546 168 S HA 0.367 4.838 4.470 0.001 0.000 0.290 168 S C 0.161 174.930 174.600 0.282 0.000 1.290 168 S CA 0.896 59.196 58.200 0.166 0.000 1.069 168 S CB -1.209 62.094 63.200 0.173 0.000 0.846 168 S HN 1.357 nan 8.310 nan 0.000 0.495 169 F N 1.863 121.871 119.950 0.097 0.000 2.699 169 F HA -0.183 4.344 4.527 0.000 0.000 0.343 169 F C 1.125 177.099 175.800 0.290 0.000 0.633 169 F CA 1.121 59.209 58.000 0.148 0.000 1.365 169 F CB -1.911 37.115 39.000 0.045 0.000 1.795 169 F HN 1.301 nan 8.300 nan 0.000 0.304 170 G N -0.898 108.120 108.800 0.364 0.000 2.632 170 G HA2 -0.110 3.850 3.960 0.001 0.000 0.224 170 G HA3 -0.110 3.850 3.960 0.001 0.000 0.224 170 G C -2.822 172.314 174.900 0.394 0.000 1.341 170 G CA -0.611 44.680 45.100 0.318 0.000 0.880 170 G HN 0.247 nan 8.290 nan 0.000 0.566 171 P HA 0.190 nan 4.420 nan 0.000 0.276 171 P C 0.398 177.719 177.300 0.036 0.000 1.235 171 P CA 0.149 63.330 63.100 0.135 0.000 0.772 171 P CB 0.791 32.611 31.700 0.199 0.000 0.871 172 W N 4.739 125.590 121.300 -0.748 0.000 2.338 172 W HA -0.268 4.392 4.660 -0.000 0.000 0.304 172 W C 1.469 177.697 176.519 -0.485 0.000 1.212 172 W CA 1.441 58.102 57.345 -1.141 0.000 1.264 172 W CB -0.982 27.671 29.460 -1.345 0.000 1.142 172 W HN 0.319 nan 8.180 nan 0.000 0.512 173 Y N 0.704 121.029 120.300 0.042 0.000 2.097 173 Y HA -0.281 4.269 4.550 0.001 0.000 0.282 173 Y C 2.496 178.302 175.900 -0.157 0.000 1.152 173 Y CA 1.899 59.962 58.100 -0.062 0.000 1.136 173 Y CB -1.305 37.170 38.460 0.026 0.000 0.975 173 Y HN -0.092 nan 8.280 nan 0.000 0.498 174 D N -1.418 119.057 120.400 0.125 0.000 2.144 174 D HA -0.179 4.462 4.640 0.001 0.000 0.200 174 D C 2.074 178.431 176.300 0.096 0.000 0.978 174 D CA 1.244 55.297 54.000 0.088 0.000 0.833 174 D CB -0.470 40.393 40.800 0.104 0.000 0.961 174 D HN 0.424 nan 8.370 nan 0.000 0.470 175 H N 1.144 120.242 119.070 0.047 0.000 2.267 175 H HA -0.120 4.436 4.556 0.000 0.000 0.297 175 H C 2.263 177.713 175.328 0.204 0.000 1.080 175 H CA 2.244 58.424 56.048 0.220 0.000 1.278 175 H CB -0.092 29.862 29.762 0.321 0.000 1.365 175 H HN 0.080 nan 8.280 nan 0.000 0.489 176 V N -0.514 119.448 119.914 0.080 0.000 2.427 176 V HA -0.148 3.972 4.120 0.001 0.000 0.248 176 V C 2.364 178.559 176.094 0.168 0.000 1.051 176 V CA 1.814 64.189 62.300 0.126 0.000 1.048 176 V CB -0.497 31.185 31.823 -0.234 0.000 0.666 176 V HN 0.163 nan 8.190 nan 0.000 0.456 177 K N 0.747 121.175 120.400 0.046 0.000 2.057 177 K HA -0.065 4.255 4.320 0.001 0.000 0.206 177 K C 2.512 179.193 176.600 0.135 0.000 1.050 177 K CA 1.753 58.095 56.287 0.092 0.000 0.935 177 K CB -0.314 32.210 32.500 0.040 0.000 0.715 177 K HN 0.534 nan 8.250 nan 0.000 0.439 178 S N 0.129 115.862 115.700 0.055 0.000 2.371 178 S HA -0.114 4.356 4.470 0.001 0.000 0.224 178 S C 1.544 176.089 174.600 -0.092 0.000 1.029 178 S CA 0.888 59.057 58.200 -0.051 0.000 0.978 178 S CB -0.254 62.862 63.200 -0.140 0.000 0.833 178 S HN 0.377 nan 8.310 nan 0.000 0.466 179 W N 1.306 122.551 121.300 -0.093 0.000 2.342 179 W HA -0.089 4.571 4.660 0.000 0.000 0.297 179 W C 2.226 178.765 176.519 0.033 0.000 1.213 179 W CA 0.627 57.859 57.345 -0.187 0.000 1.251 179 W CB -0.326 28.632 29.460 -0.837 0.000 1.136 179 W HN 0.404 nan 8.180 nan 0.000 0.526 180 W N 1.515 122.882 121.300 0.112 0.000 2.355 180 W HA -0.230 4.430 4.660 0.000 0.000 0.309 180 W C 1.689 178.144 176.519 -0.107 0.000 1.206 180 W CA 1.610 58.846 57.345 -0.181 0.000 1.284 180 W CB -0.202 29.077 29.460 -0.302 0.000 1.145 180 W HN -0.149 nan 8.180 nan 0.000 0.502 181 E N 0.747 120.947 120.200 -0.000 0.000 2.118 181 E HA -0.236 4.114 4.350 0.001 0.000 0.195 181 E C 1.716 178.225 176.600 -0.152 0.000 0.992 181 E CA 1.418 57.742 56.400 -0.127 0.000 0.804 181 E CB -0.597 29.069 29.700 -0.056 0.000 0.741 181 E HN 0.142 nan 8.360 nan 0.000 0.458 182 K N 1.334 121.674 120.400 -0.099 0.000 2.283 182 K HA -0.115 4.205 4.320 0.001 0.000 0.202 182 K C 1.937 178.550 176.600 0.022 0.000 1.048 182 K CA 0.844 57.084 56.287 -0.077 0.000 0.948 182 K CB -0.133 32.289 32.500 -0.130 0.000 0.742 182 K HN 0.115 nan 8.250 nan 0.000 0.458 183 R N 0.004 120.493 120.500 -0.017 0.000 2.241 183 R HA -0.118 4.222 4.340 0.001 0.000 0.224 183 R C 1.055 177.306 176.300 -0.083 0.000 1.101 183 R CA 1.459 57.549 56.100 -0.016 0.000 0.995 183 R CB -0.204 30.009 30.300 -0.145 0.000 0.870 183 R HN 0.034 nan 8.270 nan 0.000 0.463 184 K N 0.487 120.798 120.400 -0.147 0.000 2.366 184 K HA 0.002 4.322 4.320 0.001 0.000 0.198 184 K C 1.252 177.765 176.600 -0.144 0.000 1.044 184 K CA 1.164 57.361 56.287 -0.151 0.000 0.973 184 K CB 0.293 32.690 32.500 -0.173 0.000 0.767 184 K HN 0.414 nan 8.250 nan 0.000 0.475 185 E N -1.150 118.962 120.200 -0.147 0.000 2.372 185 E HA 0.094 4.445 4.350 0.001 0.000 0.201 185 E C -0.349 175.902 176.600 -0.581 0.000 0.938 185 E CA 0.262 56.465 56.400 -0.328 0.000 0.944 185 E CB 0.504 30.019 29.700 -0.308 0.000 0.937 185 E HN 0.103 nan 8.360 nan 0.000 0.495 186 Y N -0.053 120.280 120.300 0.055 0.000 2.605 186 Y HA 0.392 4.943 4.550 0.001 0.000 0.343 186 Y C -0.160 175.868 175.900 0.214 0.000 1.036 186 Y CA -1.164 57.045 58.100 0.182 0.000 1.065 186 Y CB 1.224 39.892 38.460 0.346 0.000 1.288 186 Y HN -0.334 nan 8.280 nan 0.000 0.481 187 R N 2.229 122.988 120.500 0.431 0.000 2.441 187 R HA 0.357 4.698 4.340 0.001 0.000 0.300 187 R C -1.310 175.311 176.300 0.535 0.000 1.284 187 R CA 0.200 56.561 56.100 0.436 0.000 1.069 187 R CB -0.593 29.944 30.300 0.394 0.000 1.087 187 R HN 0.435 nan 8.270 nan 0.000 0.519 188 I N 3.884 124.670 120.570 0.359 0.000 2.410 188 I HA 0.142 4.313 4.170 0.001 0.000 0.286 188 I C -0.576 175.515 176.117 -0.043 0.000 1.009 188 I CA -1.109 60.330 61.300 0.232 0.000 1.111 188 I CB 1.695 39.899 38.000 0.339 0.000 1.262 188 I HN 0.272 nan 8.210 nan 0.000 0.443 189 L N 8.176 129.099 121.223 -0.499 0.000 2.283 189 L HA 0.262 4.603 4.340 0.001 0.000 0.287 189 L C -1.159 175.612 176.870 -0.165 0.000 1.073 189 L CA 0.124 54.618 54.840 -0.576 0.000 0.822 189 L CB 0.064 41.377 42.059 -1.244 0.000 1.186 189 L HN 0.438 nan 8.230 nan 0.000 0.436 190 Y N 6.042 126.290 120.300 -0.086 0.000 2.434 190 Y HA 0.538 5.089 4.550 0.001 0.000 0.341 190 Y C -0.781 175.094 175.900 -0.041 0.000 0.965 190 Y CA -0.556 57.561 58.100 0.029 0.000 1.205 190 Y CB 0.649 39.225 38.460 0.194 0.000 1.121 190 Y HN 0.551 nan 8.280 nan 0.000 0.507 191 L N 5.568 126.694 121.223 -0.161 0.000 2.334 191 L HA 0.544 4.885 4.340 0.001 0.000 0.270 191 L C -1.195 175.487 176.870 -0.314 0.000 1.018 191 L CA -1.004 53.770 54.840 -0.110 0.000 0.811 191 L CB 1.550 43.523 42.059 -0.143 0.000 1.271 191 L HN 0.473 nan 8.230 nan 0.000 0.443 192 F N -0.386 119.605 119.950 0.069 0.000 2.507 192 F HA 0.231 4.759 4.527 0.001 0.000 0.325 192 F C 0.645 176.518 175.800 0.122 0.000 1.116 192 F CA -0.558 57.526 58.000 0.140 0.000 0.930 192 F CB 1.239 40.323 39.000 0.140 0.000 1.146 192 F HN 0.328 nan 8.300 nan 0.000 0.447 193 Y N 1.744 122.175 120.300 0.219 0.000 2.151 193 Y HA -0.291 4.260 4.550 0.001 0.000 0.284 193 Y C 1.849 177.882 175.900 0.221 0.000 1.166 193 Y CA 2.151 60.358 58.100 0.178 0.000 1.163 193 Y CB 0.145 38.747 38.460 0.237 0.000 0.974 193 Y HN 0.638 nan 8.280 nan 0.000 0.511 194 E N 0.198 120.684 120.200 0.477 0.000 2.150 194 E HA -0.171 4.179 4.350 0.001 0.000 0.193 194 E C 1.718 178.417 176.600 0.165 0.000 0.985 194 E CA 1.459 58.057 56.400 0.330 0.000 0.814 194 E CB -0.283 29.609 29.700 0.321 0.000 0.752 194 E HN 0.542 nan 8.360 nan 0.000 0.466 195 D N -0.311 120.181 120.400 0.153 0.000 2.144 195 D HA -0.118 4.522 4.640 0.001 0.000 0.200 195 D C 1.773 178.072 176.300 -0.002 0.000 0.978 195 D CA 0.801 54.848 54.000 0.078 0.000 0.833 195 D CB -0.151 40.717 40.800 0.112 0.000 0.961 195 D HN 0.134 nan 8.370 nan 0.000 0.470 196 M N 0.658 120.189 119.600 -0.115 0.000 2.229 196 M HA -0.082 4.399 4.480 0.001 0.000 0.264 196 M C 1.566 177.829 176.300 -0.062 0.000 1.063 196 M CA 1.251 56.369 55.300 -0.304 0.000 1.114 196 M CB 0.105 32.163 32.600 -0.903 0.000 1.387 196 M HN -0.285 nan 8.290 nan 0.000 0.420 197 K N 0.100 120.526 120.400 0.045 0.000 2.026 197 K HA -0.178 4.143 4.320 0.001 0.000 0.208 197 K C 2.067 178.730 176.600 0.106 0.000 1.048 197 K CA 1.826 58.208 56.287 0.159 0.000 0.929 197 K CB -0.555 32.013 32.500 0.113 0.000 0.713 197 K HN 0.618 nan 8.250 nan 0.000 0.439 198 E N 0.276 120.520 120.200 0.074 0.000 2.072 198 E HA -0.125 4.225 4.350 0.001 0.000 0.190 198 E C 0.251 176.882 176.600 0.052 0.000 0.982 198 E CA 0.740 57.175 56.400 0.059 0.000 0.803 198 E CB 0.262 29.994 29.700 0.053 0.000 0.755 198 E HN 0.007 nan 8.360 nan 0.000 0.453 199 N N -0.517 118.209 118.700 0.043 0.000 2.722 199 N HA 0.120 4.860 4.740 0.001 0.000 0.242 199 N C -2.392 173.132 175.510 0.023 0.000 1.398 199 N CA -1.444 51.628 53.050 0.037 0.000 0.755 199 N CB 1.395 39.901 38.487 0.031 0.000 1.268 199 N HN -0.036 nan 8.380 nan 0.000 0.522 200 P HA -0.172 nan 4.420 nan 0.000 0.217 200 P C 1.282 178.590 177.300 0.013 0.000 1.150 200 P CA 1.039 64.150 63.100 0.017 0.000 0.832 200 P CB 0.701 32.471 31.700 0.117 0.000 0.787 201 K N -0.166 120.257 120.400 0.039 0.000 2.032 201 K HA -0.189 4.132 4.320 0.001 0.000 0.209 201 K C 2.293 178.909 176.600 0.028 0.000 1.048 201 K CA 1.850 58.161 56.287 0.040 0.000 0.927 201 K CB -0.897 31.632 32.500 0.048 0.000 0.712 201 K HN 0.082 nan 8.250 nan 0.000 0.441 202 C N 1.723 121.037 119.300 0.024 0.000 2.429 202 C HA -0.060 4.401 4.460 0.001 0.000 0.277 202 C C 2.434 177.433 174.990 0.014 0.000 1.262 202 C CA 1.152 60.184 59.018 0.024 0.000 1.733 202 C CB -0.794 26.961 27.740 0.026 0.000 2.010 202 C HN 0.523 nan 8.230 nan 0.000 0.483 203 E N 0.761 120.954 120.200 -0.012 0.000 2.072 203 E HA -0.080 4.271 4.350 0.001 0.000 0.191 203 E C 2.020 178.597 176.600 -0.039 0.000 0.985 203 E CA 1.310 57.687 56.400 -0.039 0.000 0.801 203 E CB -0.519 29.117 29.700 -0.107 0.000 0.750 203 E HN 0.730 nan 8.360 nan 0.000 0.452 204 I N 1.233 121.782 120.570 -0.035 0.000 2.286 204 I HA -0.285 3.885 4.170 0.001 0.000 0.248 204 I C 2.511 178.647 176.117 0.031 0.000 1.115 204 I CA 1.054 62.350 61.300 -0.007 0.000 1.392 204 I CB -0.251 37.756 38.000 0.011 0.000 1.065 204 I HN 0.076 nan 8.210 nan 0.000 0.418 205 Q N 0.799 120.620 119.800 0.035 0.000 2.084 205 Q HA -0.220 4.120 4.340 0.001 0.000 0.202 205 Q C 2.198 178.236 176.000 0.063 0.000 0.978 205 Q CA 1.438 57.271 55.803 0.050 0.000 0.844 205 Q CB -0.063 28.702 28.738 0.045 0.000 0.898 205 Q HN 0.468 nan 8.270 nan 0.000 0.426 206 K N 0.438 120.871 120.400 0.054 0.000 2.032 206 K HA -0.157 4.163 4.320 0.001 0.000 0.209 206 K C 2.035 178.698 176.600 0.105 0.000 1.048 206 K CA 1.270 57.599 56.287 0.069 0.000 0.927 206 K CB -0.195 32.330 32.500 0.042 0.000 0.712 206 K HN 0.199 nan 8.250 nan 0.000 0.441 207 I N 1.242 121.860 120.570 0.081 0.000 2.163 207 I HA -0.314 3.856 4.170 0.001 0.000 0.243 207 I C 2.250 178.481 176.117 0.190 0.000 1.085 207 I CA 1.305 62.686 61.300 0.135 0.000 1.347 207 I CB -0.323 37.720 38.000 0.071 0.000 1.044 207 I HN 0.112 nan 8.210 nan 0.000 0.408 208 L N 0.544 121.845 121.223 0.129 0.000 2.042 208 L HA -0.259 4.081 4.340 0.001 0.000 0.210 208 L C 2.630 179.569 176.870 0.115 0.000 1.076 208 L CA 1.561 56.469 54.840 0.114 0.000 0.749 208 L CB -0.615 41.493 42.059 0.082 0.000 0.893 208 L HN 0.229 nan 8.230 nan 0.000 0.432 209 K N -0.090 120.386 120.400 0.126 0.000 2.057 209 K HA -0.242 4.078 4.320 0.001 0.000 0.207 209 K C 2.212 178.912 176.600 0.166 0.000 1.049 209 K CA 1.554 57.915 56.287 0.122 0.000 0.931 209 K CB -0.230 32.340 32.500 0.118 0.000 0.714 209 K HN 0.096 nan 8.250 nan 0.000 0.440 210 F N 1.569 121.550 119.950 0.052 0.000 2.171 210 F HA -0.098 4.430 4.527 0.001 0.000 0.300 210 F C 1.465 177.304 175.800 0.065 0.000 1.090 210 F CA 1.298 59.335 58.000 0.061 0.000 1.293 210 F CB -0.030 39.009 39.000 0.066 0.000 1.013 210 F HN -0.017 nan 8.300 nan 0.000 0.486 211 L N 0.089 121.343 121.223 0.052 0.000 2.610 211 L HA -0.014 4.326 4.340 0.001 0.000 0.232 211 L C 0.423 177.261 176.870 -0.053 0.000 1.149 211 L CA 0.628 55.443 54.840 -0.042 0.000 0.872 211 L CB -0.740 41.373 42.059 0.090 0.000 0.992 211 L HN 0.165 nan 8.230 nan 0.000 0.447 212 E N 0.279 120.463 120.200 -0.025 0.000 2.389 212 E HA -0.207 4.143 4.350 0.001 0.000 0.243 212 E C -0.312 176.282 176.600 -0.010 0.000 1.154 212 E CA 0.508 56.897 56.400 -0.018 0.000 0.723 212 E CB -1.167 28.505 29.700 -0.045 0.000 1.261 212 E HN 0.466 nan 8.360 nan 0.000 0.390 213 K N 0.843 121.250 120.400 0.012 0.000 2.324 213 K HA 0.416 4.736 4.320 0.001 0.000 0.253 213 K C -0.827 175.788 176.600 0.025 0.000 0.932 213 K CA -0.893 55.400 56.287 0.010 0.000 0.799 213 K CB 1.653 34.160 32.500 0.012 0.000 1.154 213 K HN -0.045 nan 8.250 nan 0.000 0.425 214 D N 3.631 124.042 120.400 0.017 0.000 2.408 214 D HA 0.394 5.034 4.640 0.001 0.000 0.243 214 D C -0.823 175.490 176.300 0.021 0.000 1.075 214 D CA -0.604 53.409 54.000 0.023 0.000 0.832 214 D CB 0.721 41.532 40.800 0.018 0.000 1.162 214 D HN 0.509 nan 8.370 nan 0.000 0.515 215 I N 0.077 120.664 120.570 0.029 0.000 2.892 215 I HA 0.742 4.913 4.170 0.001 0.000 0.306 215 I C -2.436 173.699 176.117 0.030 0.000 1.078 215 I CA -2.591 58.726 61.300 0.029 0.000 1.032 215 I CB 1.727 39.749 38.000 0.038 0.000 1.229 215 I HN 0.120 nan 8.210 nan 0.000 0.435 216 P HA 0.105 nan 4.420 nan 0.000 0.269 216 P C 0.308 177.628 177.300 0.033 0.000 1.209 216 P CA -0.052 63.064 63.100 0.027 0.000 0.776 216 P CB 0.791 32.505 31.700 0.023 0.000 0.876 217 E N 1.932 122.150 120.200 0.031 0.000 2.147 217 E HA -0.275 4.075 4.350 0.001 0.000 0.199 217 E C 1.293 177.917 176.600 0.039 0.000 1.005 217 E CA 1.827 58.248 56.400 0.035 0.000 0.810 217 E CB -0.235 29.483 29.700 0.030 0.000 0.736 217 E HN 0.517 nan 8.360 nan 0.000 0.460 218 E N -0.484 119.737 120.200 0.034 0.000 2.110 218 E HA -0.164 4.186 4.350 0.001 0.000 0.193 218 E C 1.918 178.548 176.600 0.049 0.000 0.988 218 E CA 1.102 57.523 56.400 0.036 0.000 0.804 218 E CB -0.053 29.662 29.700 0.026 0.000 0.745 218 E HN 0.369 nan 8.360 nan 0.000 0.458 219 I N 0.749 121.349 120.570 0.049 0.000 2.286 219 I HA -0.186 3.985 4.170 0.001 0.000 0.245 219 I C 2.469 178.633 176.117 0.078 0.000 1.104 219 I CA 0.650 61.987 61.300 0.061 0.000 1.397 219 I CB -0.971 37.059 38.000 0.049 0.000 1.072 219 I HN 0.190 nan 8.210 nan 0.000 0.417 220 L N 1.870 123.134 121.223 0.069 0.000 2.013 220 L HA -0.222 4.118 4.340 0.001 0.000 0.212 220 L C 2.094 179.020 176.870 0.093 0.000 1.073 220 L CA 1.980 56.865 54.840 0.076 0.000 0.753 220 L CB -0.967 41.130 42.059 0.062 0.000 0.890 220 L HN 0.204 nan 8.230 nan 0.000 0.432 221 N N -0.160 118.592 118.700 0.087 0.000 2.244 221 N HA -0.198 4.542 4.740 0.001 0.000 0.183 221 N C 1.822 177.418 175.510 0.144 0.000 1.016 221 N CA 1.278 54.387 53.050 0.099 0.000 0.866 221 N CB -0.223 38.305 38.487 0.068 0.000 0.980 221 N HN 0.476 nan 8.380 nan 0.000 0.430 222 K N 0.896 121.386 120.400 0.151 0.000 2.057 222 K HA 0.040 4.361 4.320 0.001 0.000 0.206 222 K C 1.955 178.757 176.600 0.336 0.000 1.050 222 K CA 0.725 57.158 56.287 0.243 0.000 0.935 222 K CB -0.030 32.581 32.500 0.185 0.000 0.715 222 K HN 0.054 nan 8.250 nan 0.000 0.439 223 I N 1.045 121.745 120.570 0.217 0.000 2.226 223 I HA -0.303 3.867 4.170 0.001 0.000 0.245 223 I C 2.166 178.406 176.117 0.204 0.000 1.100 223 I CA 1.072 62.489 61.300 0.196 0.000 1.374 223 I CB -0.214 37.865 38.000 0.132 0.000 1.057 223 I HN 0.176 nan 8.210 nan 0.000 0.413 224 L N -0.524 120.805 121.223 0.178 0.000 2.042 224 L HA -0.276 4.064 4.340 0.001 0.000 0.210 224 L C 2.688 179.655 176.870 0.161 0.000 1.076 224 L CA 1.626 56.565 54.840 0.165 0.000 0.749 224 L CB -0.711 41.432 42.059 0.139 0.000 0.893 224 L HN 0.247 nan 8.230 nan 0.000 0.432 225 Y N -0.130 120.197 120.300 0.046 0.000 2.145 225 Y HA -0.269 4.281 4.550 0.001 0.000 0.286 225 Y C 2.732 178.559 175.900 -0.122 0.000 1.145 225 Y CA 1.706 59.762 58.100 -0.073 0.000 1.148 225 Y CB -0.250 38.101 38.460 -0.182 0.000 0.981 225 Y HN 0.202 nan 8.280 nan 0.000 0.507 226 H N -1.116 117.991 119.070 0.062 0.000 2.547 226 H HA 0.026 4.583 4.556 0.001 0.000 0.272 226 H C 2.013 177.319 175.328 -0.036 0.000 0.989 226 H CA 1.194 57.228 56.048 -0.023 0.000 1.214 226 H CB -0.093 29.722 29.762 0.088 0.000 1.389 226 H HN 0.439 nan 8.280 nan 0.000 0.577 227 S N 0.359 116.133 115.700 0.123 0.000 2.556 227 S HA 0.021 4.491 4.470 0.001 0.000 0.216 227 S C 1.011 175.690 174.600 0.131 0.000 0.970 227 S CA -0.379 57.936 58.200 0.192 0.000 0.912 227 S CB -0.012 63.377 63.200 0.314 0.000 0.790 227 S HN 0.263 nan 8.310 nan 0.000 0.504 228 S N 0.851 116.532 115.700 -0.031 0.000 2.579 228 S HA 0.347 4.817 4.470 0.001 0.000 0.275 228 S C 0.597 175.087 174.600 -0.182 0.000 1.345 228 S CA -0.683 57.462 58.200 -0.093 0.000 1.031 228 S CB 0.088 63.188 63.200 -0.166 0.000 0.892 228 S HN 0.270 nan 8.310 nan 0.000 0.529 229 F N 2.698 122.441 119.950 -0.345 0.000 2.095 229 F HA -0.121 4.407 4.527 0.001 0.000 0.298 229 F C 2.692 178.367 175.800 -0.209 0.000 1.104 229 F CA 2.181 59.983 58.000 -0.330 0.000 1.232 229 F CB -0.908 37.894 39.000 -0.331 0.000 0.987 229 F HN 0.788 nan 8.300 nan 0.000 0.475 230 S N -0.697 114.893 115.700 -0.183 0.000 2.399 230 S HA -0.130 4.341 4.470 0.001 0.000 0.231 230 S C 1.962 176.385 174.600 -0.295 0.000 1.022 230 S CA 1.349 59.407 58.200 -0.236 0.000 0.983 230 S CB -1.137 62.005 63.200 -0.097 0.000 0.803 230 S HN 0.201 nan 8.310 nan 0.000 0.480 231 V N 1.912 121.633 119.914 -0.322 0.000 2.346 231 V HA -0.010 4.110 4.120 0.001 0.000 0.244 231 V C 2.663 178.616 176.094 -0.236 0.000 1.037 231 V CA 1.918 64.041 62.300 -0.296 0.000 1.029 231 V CB -0.719 30.847 31.823 -0.428 0.000 0.663 231 V HN 0.453 nan 8.190 nan 0.000 0.454 232 M N 0.556 120.002 119.600 -0.257 0.000 2.159 232 M HA -0.208 4.273 4.480 0.001 0.000 0.263 232 M C 2.264 178.407 176.300 -0.261 0.000 1.063 232 M CA 1.988 57.164 55.300 -0.206 0.000 1.110 232 M CB -0.502 31.999 32.600 -0.165 0.000 1.374 232 M HN 0.454 nan 8.290 nan 0.000 0.411 233 K N -0.237 119.877 120.400 -0.477 0.000 2.209 233 K HA -0.117 4.204 4.320 0.001 0.000 0.204 233 K C 1.106 177.563 176.600 -0.238 0.000 1.048 233 K CA 1.181 57.188 56.287 -0.466 0.000 0.940 233 K CB -0.116 31.872 32.500 -0.855 0.000 0.729 233 K HN 0.222 nan 8.250 nan 0.000 0.451 234 E N 0.831 120.907 120.200 -0.206 0.000 2.474 234 E HA 0.023 4.374 4.350 0.001 0.000 0.195 234 E C -0.398 176.145 176.600 -0.095 0.000 1.039 234 E CA 0.020 56.343 56.400 -0.127 0.000 0.881 234 E CB 0.071 29.705 29.700 -0.110 0.000 0.970 234 E HN 0.270 nan 8.360 nan 0.000 0.486 235 N N 2.565 121.205 118.700 -0.101 0.000 2.437 235 N HA 0.061 4.802 4.740 0.001 0.000 0.243 235 N C -1.802 173.661 175.510 -0.079 0.000 1.041 235 N CA -2.049 50.957 53.050 -0.074 0.000 0.940 235 N CB 1.325 39.773 38.487 -0.064 0.000 1.133 235 N HN -0.211 nan 8.380 nan 0.000 0.506 236 P HA -0.059 nan 4.420 nan 0.000 0.222 236 P C 0.618 177.853 177.300 -0.110 0.000 1.147 236 P CA 0.935 63.984 63.100 -0.083 0.000 0.790 236 P CB 0.327 31.985 31.700 -0.069 0.000 0.780 237 S N -0.889 114.740 115.700 -0.118 0.000 2.522 237 S HA 0.160 4.631 4.470 0.001 0.000 0.227 237 S C 1.777 176.254 174.600 -0.205 0.000 0.986 237 S CA 0.914 59.013 58.200 -0.167 0.000 0.929 237 S CB -0.250 62.868 63.200 -0.136 0.000 0.769 237 S HN 0.234 nan 8.310 nan 0.000 0.529 238 A N 1.826 124.554 122.820 -0.153 0.000 2.427 238 A HA 0.184 4.505 4.320 0.001 0.000 0.225 238 A C 1.226 178.758 177.584 -0.088 0.000 1.257 238 A CA -0.052 51.903 52.037 -0.136 0.000 0.985 238 A CB 0.067 19.029 19.000 -0.064 0.000 1.136 238 A HN 0.487 nan 8.150 nan 0.000 0.538 239 N N -1.977 116.691 118.700 -0.053 0.000 2.235 239 N HA 0.070 4.810 4.740 0.001 0.000 0.209 239 N C 0.014 175.657 175.510 0.222 0.000 1.122 239 N CA -0.128 52.974 53.050 0.087 0.000 0.845 239 N CB -0.554 37.946 38.487 0.022 0.000 1.004 239 N HN 0.300 nan 8.380 nan 0.000 0.499 240 Y N -0.829 119.459 120.300 -0.021 0.000 4.881 240 Y HA -0.324 4.226 4.550 0.001 0.000 0.241 240 Y C 1.590 177.553 175.900 0.106 0.000 0.985 240 Y CA 1.262 59.422 58.100 0.099 0.000 1.976 240 Y CB -2.544 35.911 38.460 -0.009 0.000 1.528 240 Y HN 0.438 nan 8.280 nan 0.000 0.581 241 T N -4.545 109.965 114.554 -0.074 0.000 3.113 241 T HA -0.113 4.237 4.350 0.001 0.000 0.263 241 T C 1.624 176.304 174.700 -0.034 0.000 1.143 241 T CA 1.215 63.149 62.100 -0.277 0.000 1.090 241 T CB -0.410 68.272 68.868 -0.310 0.000 0.922 241 T HN 0.599 nan 8.240 nan 0.000 0.521 242 T N -0.648 113.942 114.554 0.060 0.000 3.085 242 T HA 0.265 4.615 4.350 0.001 0.000 0.263 242 T C 0.993 175.802 174.700 0.181 0.000 1.127 242 T CA -0.233 61.931 62.100 0.107 0.000 1.103 242 T CB -0.449 68.472 68.868 0.089 0.000 0.921 242 T HN 0.182 nan 8.240 nan 0.000 0.510 243 M N 1.743 121.469 119.600 0.210 0.000 2.252 243 M HA 0.252 4.733 4.480 0.001 0.000 0.333 243 M C 0.680 177.052 176.300 0.121 0.000 1.111 243 M CA 0.111 55.498 55.300 0.145 0.000 1.140 243 M CB 0.206 32.917 32.600 0.184 0.000 1.538 243 M HN 0.237 nan 8.290 nan 0.000 0.448 244 M N 2.120 121.769 119.600 0.082 0.000 2.248 244 M HA 0.013 4.494 4.480 0.001 0.000 0.337 244 M C 1.367 177.688 176.300 0.035 0.000 1.121 244 M CA 0.452 55.788 55.300 0.060 0.000 1.155 244 M CB 0.304 32.937 32.600 0.056 0.000 1.514 244 M HN 0.614 nan 8.290 nan 0.000 0.452 245 K N 1.724 122.137 120.400 0.022 0.000 2.152 245 K HA -0.206 4.114 4.320 0.001 0.000 0.206 245 K C 1.100 177.633 176.600 -0.112 0.000 1.048 245 K CA 1.743 58.026 56.287 -0.006 0.000 0.933 245 K CB 0.313 32.813 32.500 0.000 0.000 0.721 245 K HN 0.521 nan 8.250 nan 0.000 0.447 246 E N 0.614 120.725 120.200 -0.148 0.000 2.110 246 E HA -0.178 4.173 4.350 0.001 0.000 0.193 246 E C 1.596 177.761 176.600 -0.724 0.000 0.988 246 E CA 1.539 57.720 56.400 -0.365 0.000 0.804 246 E CB 0.074 29.670 29.700 -0.174 0.000 0.745 246 E HN 0.442 nan 8.360 nan 0.000 0.458 247 E N -0.723 119.277 120.200 -0.335 0.000 2.075 247 E HA 0.133 4.484 4.350 0.001 0.000 0.190 247 E C 0.231 176.727 176.600 -0.175 0.000 0.969 247 E CA 0.586 56.857 56.400 -0.215 0.000 0.815 247 E CB 0.270 29.990 29.700 0.034 0.000 0.776 247 E HN 0.099 nan 8.360 nan 0.000 0.457 248 M N 1.268 120.818 119.600 -0.084 0.000 2.213 248 M HA 0.217 4.698 4.480 0.001 0.000 0.286 248 M C -1.546 174.737 176.300 -0.028 0.000 1.008 248 M CA -0.617 54.643 55.300 -0.067 0.000 0.937 248 M CB 2.369 34.988 32.600 0.033 0.000 1.600 248 M HN -0.170 nan 8.290 nan 0.000 0.450 249 D N 1.558 121.901 120.400 -0.095 0.000 2.443 249 D HA 0.221 4.861 4.640 0.001 0.000 0.221 249 D C 0.613 176.896 176.300 -0.029 0.000 1.097 249 D CA -0.023 53.960 54.000 -0.027 0.000 0.865 249 D CB 0.570 41.333 40.800 -0.062 0.000 1.034 249 D HN 0.542 nan 8.370 nan 0.000 0.511 250 H N 0.651 119.751 119.070 0.050 0.000 2.521 250 H HA -0.071 4.485 4.556 0.001 0.000 0.286 250 H C 2.102 177.454 175.328 0.041 0.000 1.034 250 H CA 1.449 57.540 56.048 0.072 0.000 1.278 250 H CB 0.418 30.236 29.762 0.093 0.000 1.386 250 H HN 0.363 nan 8.280 nan 0.000 0.567 251 S N -0.528 115.240 115.700 0.114 0.000 2.453 251 S HA -0.090 4.381 4.470 0.001 0.000 0.231 251 S C 2.088 176.704 174.600 0.027 0.000 1.005 251 S CA 0.854 59.090 58.200 0.059 0.000 0.949 251 S CB -0.534 62.690 63.200 0.040 0.000 0.774 251 S HN 0.156 nan 8.310 nan 0.000 0.510 252 V N 0.465 120.384 119.914 0.008 0.000 2.255 252 V HA 0.148 4.268 4.120 0.001 0.000 0.243 252 V C 1.278 177.374 176.094 0.002 0.000 1.038 252 V CA 1.438 63.731 62.300 -0.011 0.000 1.008 252 V CB -0.385 31.411 31.823 -0.045 0.000 0.645 252 V HN 0.615 nan 8.190 nan 0.000 0.449 253 S N -0.327 115.371 115.700 -0.003 0.000 2.566 253 S HA 0.482 4.952 4.470 0.001 0.000 0.273 253 S C -3.062 171.547 174.600 0.015 0.000 1.157 253 S CA -1.073 57.129 58.200 0.003 0.000 0.938 253 S CB 2.090 65.314 63.200 0.040 0.000 1.087 253 S HN 0.109 nan 8.310 nan 0.000 0.474 254 P HA 0.209 nan 4.420 nan 0.000 0.271 254 P C 0.596 178.024 177.300 0.213 0.000 1.218 254 P CA -0.390 62.849 63.100 0.231 0.000 0.780 254 P CB 0.304 32.137 31.700 0.222 0.000 0.901 255 F N 2.166 122.238 119.950 0.203 0.000 2.095 255 F HA -0.103 4.424 4.527 0.001 0.000 0.298 255 F C 1.329 177.224 175.800 0.158 0.000 1.104 255 F CA 1.436 59.532 58.000 0.160 0.000 1.232 255 F CB 0.037 39.195 39.000 0.262 0.000 0.987 255 F HN 0.111 nan 8.300 nan 0.000 0.475 256 M N 1.791 121.663 119.600 0.453 0.000 2.775 256 M HA 0.108 4.589 4.480 0.001 0.000 0.313 256 M C 1.136 177.649 176.300 0.354 0.000 1.429 256 M CA 0.445 55.971 55.300 0.377 0.000 1.494 256 M CB 0.184 32.877 32.600 0.155 0.000 1.274 256 M HN 0.304 nan 8.290 nan 0.000 0.491 257 R N 2.239 122.869 120.500 0.217 0.000 2.046 257 R HA 0.043 4.384 4.340 0.001 0.000 0.223 257 R C 1.312 177.641 176.300 0.048 0.000 1.179 257 R CA 1.211 57.348 56.100 0.061 0.000 0.952 257 R CB 0.564 30.808 30.300 -0.094 0.000 0.843 257 R HN 0.484 nan 8.270 nan 0.000 0.439 258 K N -2.346 117.977 120.400 -0.129 0.000 2.493 258 K HA 0.191 4.512 4.320 0.001 0.000 0.201 258 K C 0.358 176.438 176.600 -0.867 0.000 1.355 258 K CA 0.609 56.712 56.287 -0.307 0.000 0.953 258 K CB 1.363 33.712 32.500 -0.251 0.000 1.316 258 K HN 0.442 nan 8.250 nan 0.000 0.522 259 G N 3.428 111.711 108.800 -0.861 0.000 2.249 259 G HA2 -0.251 3.710 3.960 0.001 0.000 0.273 259 G HA3 -0.251 3.710 3.960 0.001 0.000 0.273 259 G C 0.117 174.677 174.900 -0.567 0.000 1.036 259 G CA 0.956 45.416 45.100 -1.067 0.000 0.824 259 G HN 0.439 nan 8.290 nan 0.000 0.504 260 I N -3.627 116.775 120.570 -0.279 0.000 3.133 260 I HA 0.905 5.076 4.170 0.001 0.000 0.311 260 I C 0.136 176.305 176.117 0.087 0.000 1.072 260 I CA -1.297 59.944 61.300 -0.098 0.000 1.015 260 I CB 2.087 40.001 38.000 -0.143 0.000 1.233 260 I HN -0.031 nan 8.210 nan 0.000 0.473 261 S N 0.792 116.566 115.700 0.124 0.000 2.475 261 S HA 0.668 5.138 4.470 0.001 0.000 0.298 261 S C 0.516 175.150 174.600 0.055 0.000 1.119 261 S CA 0.250 58.544 58.200 0.157 0.000 1.085 261 S CB 1.243 64.587 63.200 0.240 0.000 1.028 261 S HN 1.353 nan 8.310 nan 0.000 0.489 262 G N 2.588 111.436 108.800 0.081 0.000 2.159 262 G HA2 -0.213 3.748 3.960 0.001 0.000 0.227 262 G HA3 -0.213 3.748 3.960 0.001 0.000 0.227 262 G C 0.401 175.111 174.900 -0.317 0.000 0.986 262 G CA 0.270 45.313 45.100 -0.095 0.000 0.651 262 G HN 0.701 nan 8.290 nan 0.000 0.523 263 D N 0.205 120.513 120.400 -0.153 0.000 2.309 263 D HA -0.072 4.568 4.640 0.001 0.000 0.212 263 D C 2.308 178.507 176.300 -0.168 0.000 0.968 263 D CA 1.556 55.447 54.000 -0.183 0.000 0.882 263 D CB -0.286 40.438 40.800 -0.127 0.000 0.918 263 D HN 0.726 nan 8.370 nan 0.000 0.503 264 W N 1.064 122.283 121.300 -0.135 0.000 2.331 264 W HA -0.177 4.483 4.660 0.001 0.000 0.291 264 W C 1.263 177.738 176.519 -0.073 0.000 1.214 264 W CA 0.521 57.814 57.345 -0.087 0.000 1.228 264 W CB -0.812 28.467 29.460 -0.303 0.000 1.135 264 W HN -0.017 nan 8.180 nan 0.000 0.537 265 K N 1.056 120.819 120.400 -1.061 0.000 2.147 265 K HA -0.161 4.159 4.320 0.001 0.000 0.205 265 K C 1.590 177.934 176.600 -0.428 0.000 1.049 265 K CA 1.985 57.664 56.287 -1.012 0.000 0.936 265 K CB -0.376 31.442 32.500 -1.138 0.000 0.722 265 K HN 0.316 nan 8.250 nan 0.000 0.446 266 N N 0.176 118.682 118.700 -0.324 0.000 2.457 266 N HA -0.134 4.606 4.740 0.001 0.000 0.180 266 N C 1.738 177.132 175.510 -0.192 0.000 1.050 266 N CA 0.500 53.418 53.050 -0.221 0.000 0.906 266 N CB 0.164 38.529 38.487 -0.202 0.000 0.968 266 N HN 0.103 nan 8.380 nan 0.000 0.445 267 Q N -0.348 119.337 119.800 -0.192 0.000 2.462 267 Q HA 0.230 4.570 4.340 0.001 0.000 0.224 267 Q C -0.570 175.224 176.000 -0.343 0.000 0.911 267 Q CA 0.300 55.842 55.803 -0.434 0.000 0.925 267 Q CB 0.332 28.629 28.738 -0.734 0.000 1.063 267 Q HN 0.098 nan 8.270 nan 0.000 0.572 268 F N 1.897 121.786 119.950 -0.100 0.000 2.456 268 F HA 0.198 4.726 4.527 0.001 0.000 0.358 268 F C 0.842 176.724 175.800 0.136 0.000 1.095 268 F CA -0.132 57.986 58.000 0.197 0.000 1.216 268 F CB 0.754 39.970 39.000 0.359 0.000 1.125 268 F HN -0.028 nan 8.300 nan 0.000 0.549 269 T N 0.061 114.805 114.554 0.317 0.000 2.856 269 T HA 0.145 4.495 4.350 0.001 0.000 0.306 269 T C 1.256 176.146 174.700 0.317 0.000 1.062 269 T CA -0.886 61.354 62.100 0.234 0.000 1.083 269 T CB 0.964 69.937 68.868 0.174 0.000 0.984 269 T HN 0.341 nan 8.240 nan 0.000 0.542 270 V N 2.123 122.175 119.914 0.231 0.000 2.332 270 V HA -0.162 3.958 4.120 0.001 0.000 0.248 270 V C 3.061 179.341 176.094 0.310 0.000 1.055 270 V CA 2.342 64.808 62.300 0.275 0.000 1.038 270 V CB -1.686 30.241 31.823 0.173 0.000 0.651 270 V HN 1.092 nan 8.190 nan 0.000 0.450 271 A N -0.879 122.072 122.820 0.219 0.000 1.877 271 A HA -0.292 4.029 4.320 0.001 0.000 0.216 271 A C 2.177 179.888 177.584 0.210 0.000 1.186 271 A CA 1.959 54.101 52.037 0.174 0.000 0.620 271 A CB -0.511 18.560 19.000 0.118 0.000 0.822 271 A HN 0.608 nan 8.150 nan 0.000 0.443 272 Q N -1.985 117.976 119.800 0.268 0.000 2.096 272 Q HA -0.224 4.116 4.340 0.001 0.000 0.204 272 Q C 2.003 178.320 176.000 0.529 0.000 0.982 272 Q CA 1.923 57.921 55.803 0.325 0.000 0.850 272 Q CB -0.395 28.513 28.738 0.283 0.000 0.901 272 Q HN 0.861 nan 8.270 nan 0.000 0.422 273 Y N 1.665 122.243 120.300 0.463 0.000 2.114 273 Y HA -0.217 4.334 4.550 0.001 0.000 0.284 273 Y C 1.767 177.778 175.900 0.186 0.000 1.143 273 Y CA 1.840 60.113 58.100 0.288 0.000 1.135 273 Y CB -0.113 38.488 38.460 0.235 0.000 0.980 273 Y HN 0.065 nan 8.280 nan 0.000 0.499 274 E N 0.296 120.467 120.200 -0.048 0.000 2.077 274 E HA -0.241 4.110 4.350 0.001 0.000 0.193 274 E C 2.232 178.777 176.600 -0.093 0.000 0.989 274 E CA 1.390 57.675 56.400 -0.192 0.000 0.800 274 E CB -0.236 29.456 29.700 -0.013 0.000 0.746 274 E HN 0.431 nan 8.360 nan 0.000 0.452 275 K N 0.565 120.985 120.400 0.034 0.000 2.057 275 K HA -0.179 4.141 4.320 0.001 0.000 0.207 275 K C 2.044 178.685 176.600 0.067 0.000 1.049 275 K CA 1.088 57.403 56.287 0.046 0.000 0.931 275 K CB -0.193 32.353 32.500 0.076 0.000 0.714 275 K HN 0.060 nan 8.250 nan 0.000 0.440 276 F N 2.190 122.147 119.950 0.011 0.000 2.134 276 F HA -0.178 4.350 4.527 0.001 0.000 0.299 276 F C 2.168 177.946 175.800 -0.037 0.000 1.097 276 F CA 1.447 59.478 58.000 0.051 0.000 1.264 276 F CB 0.108 39.220 39.000 0.187 0.000 1.001 276 F HN 0.082 nan 8.300 nan 0.000 0.479 277 E N 0.374 120.570 120.200 -0.007 0.000 2.072 277 E HA -0.245 4.106 4.350 0.001 0.000 0.191 277 E C 2.132 178.687 176.600 -0.075 0.000 0.985 277 E CA 1.325 57.647 56.400 -0.129 0.000 0.801 277 E CB -0.574 28.897 29.700 -0.382 0.000 0.750 277 E HN 0.628 nan 8.360 nan 0.000 0.452 278 E N 0.829 120.974 120.200 -0.092 0.000 2.051 278 E HA -0.227 4.124 4.350 0.001 0.000 0.192 278 E C 1.762 178.312 176.600 -0.083 0.000 0.991 278 E CA 1.559 57.917 56.400 -0.070 0.000 0.799 278 E CB -0.033 29.629 29.700 -0.063 0.000 0.748 278 E HN 0.117 nan 8.360 nan 0.000 0.449 279 D N -0.929 119.394 120.400 -0.128 0.000 2.117 279 D HA -0.229 4.412 4.640 0.001 0.000 0.197 279 D C 1.909 178.066 176.300 -0.238 0.000 0.987 279 D CA 1.294 55.172 54.000 -0.204 0.000 0.829 279 D CB -0.273 40.369 40.800 -0.264 0.000 0.961 279 D HN 0.306 nan 8.370 nan 0.000 0.460 280 Y N 0.295 120.386 120.300 -0.348 0.000 2.128 280 Y HA -0.216 4.334 4.550 -0.000 0.000 0.284 280 Y C 2.159 178.001 175.900 -0.096 0.000 1.154 280 Y CA 1.568 59.532 58.100 -0.227 0.000 1.149 280 Y CB -0.341 38.008 38.460 -0.184 0.000 0.976 280 Y HN -0.081 nan 8.280 nan 0.000 0.505 281 V N 0.725 120.714 119.914 0.124 0.000 2.332 281 V HA -0.344 3.777 4.120 0.001 0.000 0.248 281 V C 2.172 178.237 176.094 -0.047 0.000 1.055 281 V CA 2.384 64.727 62.300 0.071 0.000 1.038 281 V CB -0.599 31.261 31.823 0.063 0.000 0.651 281 V HN 0.372 nan 8.190 nan 0.000 0.450 282 K N -0.061 120.284 120.400 -0.091 0.000 2.097 282 K HA -0.154 4.166 4.320 0.001 0.000 0.205 282 K C 2.188 178.695 176.600 -0.154 0.000 1.050 282 K CA 1.322 57.542 56.287 -0.112 0.000 0.938 282 K CB -0.180 32.246 32.500 -0.123 0.000 0.718 282 K HN 0.401 nan 8.250 nan 0.000 0.442 283 K N -0.337 119.918 120.400 -0.241 0.000 2.296 283 K HA 0.090 4.410 4.320 0.001 0.000 0.200 283 K C 1.399 177.882 176.600 -0.195 0.000 1.048 283 K CA 0.657 56.779 56.287 -0.275 0.000 0.966 283 K CB 0.318 32.506 32.500 -0.519 0.000 0.754 283 K HN 0.060 nan 8.250 nan 0.000 0.466 284 M N 0.446 119.916 119.600 -0.217 0.000 2.313 284 M HA 0.033 4.513 4.480 0.001 0.000 0.273 284 M C 1.040 177.305 176.300 -0.059 0.000 1.049 284 M CA 0.582 55.784 55.300 -0.163 0.000 1.004 284 M CB 0.511 32.901 32.600 -0.349 0.000 1.461 284 M HN 0.159 nan 8.290 nan 0.000 0.514 285 E N 0.743 120.916 120.200 -0.046 0.000 2.427 285 E HA -0.122 4.229 4.350 0.001 0.000 0.196 285 E C 0.541 177.139 176.600 -0.003 0.000 1.028 285 E CA 0.953 57.347 56.400 -0.010 0.000 0.864 285 E CB -0.293 29.403 29.700 -0.007 0.000 0.813 285 E HN 0.451 nan 8.360 nan 0.000 0.514 286 D N 1.277 121.670 120.400 -0.011 0.000 2.352 286 D HA -0.029 4.612 4.640 0.001 0.000 0.232 286 D C 0.158 176.474 176.300 0.027 0.000 1.055 286 D CA 0.089 54.091 54.000 0.003 0.000 0.891 286 D CB 0.350 41.146 40.800 -0.007 0.000 0.897 286 D HN 0.017 nan 8.370 nan 0.000 0.529 287 S N -0.481 115.237 115.700 0.029 0.000 2.536 287 S HA 0.346 4.817 4.470 0.001 0.000 0.287 287 S C 0.839 175.470 174.600 0.051 0.000 1.101 287 S CA -0.433 57.801 58.200 0.056 0.000 0.950 287 S CB 1.718 64.929 63.200 0.019 0.000 1.056 287 S HN 0.157 nan 8.310 nan 0.000 0.481 288 T N 2.196 116.830 114.554 0.133 0.000 3.113 288 T HA 0.150 4.500 4.350 0.001 0.000 0.256 288 T C 0.714 175.382 174.700 -0.054 0.000 1.131 288 T CA -0.043 62.135 62.100 0.131 0.000 1.074 288 T CB -0.350 68.680 68.868 0.270 0.000 0.944 288 T HN 0.373 nan 8.240 nan 0.000 0.516 289 L N 2.633 123.615 121.223 -0.402 0.000 2.559 289 L HA 0.288 4.629 4.340 0.001 0.000 0.274 289 L C -0.317 176.341 176.870 -0.353 0.000 1.205 289 L CA 0.505 54.824 54.840 -0.868 0.000 0.907 289 L CB -0.051 41.456 42.059 -0.920 0.000 1.153 289 L HN 0.074 nan 8.230 nan 0.000 0.490 290 K N 5.707 125.843 120.400 -0.440 0.000 2.378 290 K HA 0.484 4.804 4.320 0.001 0.000 0.252 290 K C -1.184 175.172 176.600 -0.407 0.000 0.931 290 K CA -0.330 55.828 56.287 -0.215 0.000 0.794 290 K CB 1.801 34.208 32.500 -0.154 0.000 1.181 290 K HN 0.333 nan 8.250 nan 0.000 0.425 291 F N 0.732 120.681 119.950 -0.001 0.000 2.579 291 F HA 0.525 5.052 4.527 -0.000 0.000 0.324 291 F C 0.601 176.393 175.800 -0.015 0.000 1.058 291 F CA -0.920 57.094 58.000 0.023 0.000 0.944 291 F CB 1.786 40.928 39.000 0.236 0.000 1.245 291 F HN 0.104 nan 8.300 nan 0.000 0.477 292 R N -0.077 120.555 120.500 0.219 0.000 2.589 292 R HA 0.395 4.736 4.340 0.001 0.000 0.293 292 R C 0.197 176.590 176.300 0.155 0.000 0.963 292 R CA -0.356 55.826 56.100 0.137 0.000 0.905 292 R CB 1.724 32.077 30.300 0.088 0.000 1.144 292 R HN 0.766 nan 8.270 nan 0.000 0.459 293 S N 0.283 116.036 115.700 0.089 0.000 2.540 293 S HA 0.167 4.638 4.470 0.001 0.000 0.218 293 S C 0.434 175.191 174.600 0.261 0.000 0.977 293 S CA -0.134 58.112 58.200 0.076 0.000 0.918 293 S CB 0.425 63.532 63.200 -0.156 0.000 0.806 293 S HN 0.494 nan 8.310 nan 0.000 0.496 294 E N 0.000 120.310 120.200 0.184 0.000 2.725 294 E HA 0.000 4.350 4.350 0.001 0.000 0.291 294 E CA 0.000 56.486 56.400 0.143 0.000 0.976 294 E CB 0.000 29.762 29.700 0.103 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440