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 3l1w_1_E DATA FIRST_RESID 2 DATA SEQUENCE KIATYNVRVD TEYDQDWQWS FRKEAVCQLI NFHDWSLCCI QEVRPNQVRD DATA SEQUENCE LKAYTTFTCL SAEREGDGQG EGLAILYNEQ KVQAIDTGYF WLSETPQQPS DATA SEQUENCE IHPEAGCPRI ALWGLFKETT QNTPFLVINV HLDHISAHAR LAGXTVILEE DATA SEQUENCE LHDKIAQYPT LLXGDFNAES GEEVHQLVQK KFQDSKNLAT HYGPRGTFQN DATA SEQUENCE FTYTKPWAEL EEIDYIYVKG WQVQQTASLT DSIDGRFPSD HFPLEAEVAG DATA SEQUENCE E 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.653 176.600 0.089 0.000 0.988 2 K CA 0.000 56.348 56.287 0.102 0.000 0.838 2 K CB 0.000 32.644 32.500 0.239 0.000 1.064 3 I N -1.391 119.132 120.570 -0.077 0.000 2.934 3 I HA 0.963 5.132 4.170 -0.002 0.000 0.306 3 I C -1.126 174.686 176.117 -0.509 0.000 1.110 3 I CA -0.874 60.288 61.300 -0.230 0.000 1.019 3 I CB 2.418 40.256 38.000 -0.270 0.000 1.227 3 I HN 0.675 nan 8.210 nan 0.000 0.434 4 A N 2.070 124.475 122.820 -0.692 0.000 2.609 4 A HA 0.822 5.140 4.320 -0.002 0.000 0.291 4 A C -0.955 176.284 177.584 -0.576 0.000 1.096 4 A CA -0.554 50.942 52.037 -0.903 0.000 0.684 4 A CB 1.922 19.691 19.000 -2.053 0.000 1.282 4 A HN 0.846 nan 8.150 nan 0.000 0.412 5 T N -0.267 114.029 114.554 -0.430 0.000 2.893 5 T HA 0.626 4.975 4.350 -0.002 0.000 0.293 5 T C -2.295 172.331 174.700 -0.122 0.000 1.027 5 T CA -0.234 61.728 62.100 -0.229 0.000 0.988 5 T CB 1.138 69.934 68.868 -0.120 0.000 1.043 5 T HN 1.191 nan 8.240 nan 0.000 0.461 6 Y N 4.920 125.083 120.300 -0.229 0.000 2.298 6 Y HA 0.427 4.975 4.550 -0.002 0.000 0.322 6 Y C -0.902 174.880 175.900 -0.195 0.000 1.138 6 Y CA -1.826 56.174 58.100 -0.166 0.000 1.127 6 Y CB 1.252 39.652 38.460 -0.099 0.000 1.178 6 Y HN 0.682 nan 8.280 nan 0.000 0.428 7 N N 4.671 123.246 118.700 -0.209 0.000 2.406 7 N HA 0.166 4.905 4.740 -0.002 0.000 0.251 7 N C 0.568 175.764 175.510 -0.524 0.000 1.069 7 N CA 0.212 52.947 53.050 -0.524 0.000 0.947 7 N CB 1.291 39.141 38.487 -1.061 0.000 1.111 7 N HN 0.540 nan 8.380 nan 0.000 0.497 8 V N 1.760 121.378 119.914 -0.493 0.000 3.633 8 V HA 0.331 4.450 4.120 -0.002 0.000 0.283 8 V C 0.483 176.513 176.094 -0.107 0.000 1.305 8 V CA -0.269 61.763 62.300 -0.446 0.000 1.153 8 V CB -1.292 30.336 31.823 -0.324 0.000 0.950 8 V HN 0.847 nan 8.190 nan 0.000 0.432 9 R N -0.385 120.054 120.500 -0.102 0.000 1.331 9 R HA -0.158 4.181 4.340 -0.002 0.000 0.415 9 R C -0.859 175.464 176.300 0.039 0.000 1.317 9 R CA 0.788 56.914 56.100 0.043 0.000 1.070 9 R CB -1.701 28.706 30.300 0.179 0.000 3.226 9 R HN 0.701 nan 8.270 nan 0.000 0.497 10 V N 3.929 123.857 119.914 0.023 0.000 2.872 10 V HA 0.111 4.229 4.120 -0.002 0.000 0.307 10 V C 0.381 176.500 176.094 0.042 0.000 1.072 10 V CA 0.719 63.007 62.300 -0.021 0.000 1.148 10 V CB 0.770 32.604 31.823 0.018 0.000 0.954 10 V HN 0.828 nan 8.190 nan 0.000 0.490 11 D N 4.102 124.480 120.400 -0.035 0.000 2.382 11 D HA 0.269 4.908 4.640 -0.002 0.000 0.259 11 D C -0.221 176.132 176.300 0.088 0.000 1.224 11 D CA 0.736 54.772 54.000 0.060 0.000 0.894 11 D CB 0.519 41.305 40.800 -0.024 0.000 1.127 11 D HN 0.783 nan 8.370 nan 0.000 0.487 12 T N 2.412 117.051 114.554 0.142 0.000 2.956 12 T HA 0.187 4.536 4.350 -0.002 0.000 0.312 12 T C 0.681 175.436 174.700 0.090 0.000 1.151 12 T CA -0.607 61.570 62.100 0.129 0.000 1.024 12 T CB 1.201 70.225 68.868 0.260 0.000 1.140 12 T HN 0.366 nan 8.240 nan 0.000 0.473 13 E N 2.170 122.335 120.200 -0.059 0.000 2.338 13 E HA -0.091 4.258 4.350 -0.002 0.000 0.197 13 E C 0.632 177.195 176.600 -0.062 0.000 1.007 13 E CA 0.926 57.277 56.400 -0.081 0.000 0.849 13 E CB -0.047 29.555 29.700 -0.163 0.000 0.774 13 E HN 0.725 nan 8.360 nan 0.000 0.506 14 Y N 1.082 121.440 120.300 0.096 0.000 2.384 14 Y HA -0.188 4.361 4.550 -0.003 0.000 0.289 14 Y C 1.752 177.719 175.900 0.112 0.000 1.152 14 Y CA 0.940 59.097 58.100 0.096 0.000 1.258 14 Y CB -0.094 38.425 38.460 0.098 0.000 0.979 14 Y HN 0.006 nan 8.280 nan 0.000 0.549 15 D N -0.700 119.853 120.400 0.256 0.000 2.355 15 D HA -0.027 4.612 4.640 -0.002 0.000 0.218 15 D C 1.121 177.500 176.300 0.132 0.000 1.004 15 D CA 0.450 54.576 54.000 0.210 0.000 0.880 15 D CB 0.002 40.937 40.800 0.226 0.000 0.911 15 D HN 0.409 nan 8.370 nan 0.000 0.528 16 Q N 0.189 120.056 119.800 0.112 0.000 2.015 16 Q HA -0.269 4.070 4.340 -0.002 0.000 0.393 16 Q C 0.596 176.595 176.000 -0.002 0.000 0.701 16 Q CA 1.989 57.826 55.803 0.056 0.000 0.921 16 Q CB -1.213 27.538 28.738 0.021 0.000 2.909 16 Q HN 0.358 nan 8.270 nan 0.000 0.814 17 D N -0.061 120.240 120.400 -0.166 0.000 2.352 17 D HA -0.081 4.557 4.640 -0.002 0.000 0.232 17 D C 0.498 176.495 176.300 -0.505 0.000 1.055 17 D CA 0.610 54.259 54.000 -0.586 0.000 0.891 17 D CB -0.473 40.037 40.800 -0.484 0.000 0.897 17 D HN 0.492 nan 8.370 nan 0.000 0.529 18 W N 1.914 122.996 121.300 -0.364 0.000 2.075 18 W HA 0.101 4.760 4.660 -0.001 0.000 0.332 18 W C -0.153 176.360 176.519 -0.010 0.000 0.905 18 W CA -0.691 56.504 57.345 -0.249 0.000 2.126 18 W CB 0.723 29.910 29.460 -0.457 0.000 1.143 18 W HN -0.028 nan 8.180 nan 0.000 0.542 19 Q N -0.486 119.445 119.800 0.220 0.000 2.584 19 Q HA -0.118 4.220 4.340 -0.002 0.000 0.218 19 Q C 1.531 177.619 176.000 0.147 0.000 1.079 19 Q CA -0.092 55.838 55.803 0.211 0.000 1.008 19 Q CB 0.226 29.116 28.738 0.253 0.000 1.267 19 Q HN 0.325 nan 8.270 nan 0.000 0.586 20 W N 1.219 122.496 121.300 -0.038 0.000 2.321 20 W HA -0.286 4.372 4.660 -0.002 0.000 0.306 20 W C 1.940 178.362 176.519 -0.163 0.000 1.217 20 W CA 2.460 59.737 57.345 -0.112 0.000 1.257 20 W CB -0.375 29.043 29.460 -0.071 0.000 1.145 20 W HN 0.940 nan 8.180 nan 0.000 0.509 21 S N 0.489 116.095 115.700 -0.157 0.000 2.374 21 S HA -0.296 4.172 4.470 -0.002 0.000 0.227 21 S C 1.588 175.831 174.600 -0.595 0.000 1.037 21 S CA 1.816 59.759 58.200 -0.428 0.000 1.024 21 S CB -1.523 61.387 63.200 -0.484 0.000 0.861 21 S HN 0.249 nan 8.310 nan 0.000 0.456 22 F N 1.532 121.303 119.950 -0.297 0.000 2.615 22 F HA 0.340 4.866 4.527 -0.002 0.000 0.297 22 F C 2.674 178.143 175.800 -0.552 0.000 1.124 22 F CA 0.230 58.063 58.000 -0.278 0.000 1.451 22 F CB -0.088 38.879 39.000 -0.055 0.000 1.103 22 F HN 0.092 nan 8.300 nan 0.000 0.569 23 R N 0.494 120.587 120.500 -0.678 0.000 2.282 23 R HA 0.056 4.395 4.340 -0.002 0.000 0.195 23 R C 2.069 177.890 176.300 -0.800 0.000 0.909 23 R CA 0.191 55.767 56.100 -0.873 0.000 1.039 23 R CB -0.030 29.706 30.300 -0.940 0.000 1.015 23 R HN 0.288 nan 8.270 nan 0.000 0.513 24 K N 1.051 120.796 120.400 -1.091 0.000 2.063 24 K HA -0.119 4.199 4.320 -0.002 0.000 0.208 24 K C 1.342 177.564 176.600 -0.630 0.000 1.048 24 K CA 1.163 56.669 56.287 -1.301 0.000 0.928 24 K CB -0.057 31.671 32.500 -1.287 0.000 0.713 24 K HN -0.010 nan 8.250 nan 0.000 0.442 25 E N 1.155 121.070 120.200 -0.475 0.000 2.077 25 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 25 E C 2.264 178.782 176.600 -0.137 0.000 0.989 25 E CA 1.407 57.634 56.400 -0.289 0.000 0.800 25 E CB -0.262 29.292 29.700 -0.243 0.000 0.746 25 E HN 0.502 nan 8.360 nan 0.000 0.452 26 A N 1.038 123.789 122.820 -0.115 0.000 1.902 26 A HA -0.133 4.185 4.320 -0.002 0.000 0.217 26 A C 2.625 180.263 177.584 0.090 0.000 1.181 26 A CA 1.428 53.478 52.037 0.023 0.000 0.623 26 A CB -0.683 18.376 19.000 0.098 0.000 0.818 26 A HN 0.127 nan 8.150 nan 0.000 0.443 27 V N -0.854 119.072 119.914 0.021 0.000 2.295 27 V HA -0.316 3.802 4.120 -0.002 0.000 0.246 27 V C 2.654 178.889 176.094 0.234 0.000 1.049 27 V CA 2.127 64.536 62.300 0.182 0.000 1.024 27 V CB -1.028 30.845 31.823 0.083 0.000 0.648 27 V HN 0.711 nan 8.190 nan 0.000 0.447 28 C N -0.644 118.731 119.300 0.124 0.000 2.440 28 C HA -0.144 4.315 4.460 -0.002 0.000 0.278 28 C C 2.812 177.918 174.990 0.193 0.000 1.295 28 C CA 0.736 59.869 59.018 0.192 0.000 1.738 28 C CB -1.046 26.801 27.740 0.177 0.000 1.987 28 C HN 0.601 nan 8.230 nan 0.000 0.492 29 Q N 0.203 120.085 119.800 0.137 0.000 2.167 29 Q HA -0.114 4.224 4.340 -0.002 0.000 0.202 29 Q C 2.220 178.327 176.000 0.178 0.000 0.970 29 Q CA 0.953 56.835 55.803 0.132 0.000 0.855 29 Q CB -0.213 28.567 28.738 0.070 0.000 0.911 29 Q HN 0.713 nan 8.270 nan 0.000 0.438 30 L N 0.531 121.890 121.223 0.227 0.000 1.994 30 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 30 L C 2.105 179.158 176.870 0.304 0.000 1.071 30 L CA 1.272 56.303 54.840 0.318 0.000 0.745 30 L CB -0.146 42.134 42.059 0.370 0.000 0.892 30 L HN 0.229 nan 8.230 nan 0.000 0.431 31 I N 0.366 121.111 120.570 0.292 0.000 2.163 31 I HA -0.355 3.814 4.170 -0.002 0.000 0.243 31 I C 2.163 178.357 176.117 0.127 0.000 1.085 31 I CA 1.445 62.863 61.300 0.198 0.000 1.347 31 I CB -0.606 37.576 38.000 0.303 0.000 1.044 31 I HN 0.406 nan 8.210 nan 0.000 0.408 32 N N 0.633 119.464 118.700 0.219 0.000 2.120 32 N HA -0.216 4.523 4.740 -0.002 0.000 0.188 32 N C 1.727 177.270 175.510 0.056 0.000 1.024 32 N CA 1.349 54.513 53.050 0.190 0.000 0.852 32 N CB -0.549 38.038 38.487 0.168 0.000 1.003 32 N HN 0.302 nan 8.380 nan 0.000 0.424 33 F N 1.618 121.497 119.950 -0.118 0.000 2.113 33 F HA -0.112 4.414 4.527 -0.002 0.000 0.297 33 F C 2.376 177.917 175.800 -0.432 0.000 1.103 33 F CA 1.538 59.385 58.000 -0.256 0.000 1.248 33 F CB -0.320 38.503 39.000 -0.295 0.000 0.999 33 F HN 0.165 nan 8.300 nan 0.000 0.475 34 H N -0.621 118.155 119.070 -0.490 0.000 2.428 34 H HA -0.072 4.482 4.556 -0.002 0.000 0.296 34 H C 0.674 175.416 175.328 -0.977 0.000 1.062 34 H CA 1.493 57.001 56.048 -0.901 0.000 1.350 34 H CB -0.496 28.598 29.762 -1.114 0.000 1.403 34 H HN 0.196 nan 8.280 nan 0.000 0.533 35 D N -0.449 119.588 120.400 -0.604 0.000 2.723 35 D HA -0.156 4.483 4.640 -0.002 0.000 0.236 35 D C -0.215 176.074 176.300 -0.017 0.000 1.138 35 D CA 0.148 54.047 54.000 -0.169 0.000 0.676 35 D CB -1.212 39.444 40.800 -0.241 0.000 1.069 35 D HN 0.320 nan 8.370 nan 0.000 0.430 36 W N -0.259 121.234 121.300 0.321 0.000 2.034 36 W HA 0.186 4.844 4.660 -0.003 0.000 0.357 36 W C 2.075 178.762 176.519 0.281 0.000 1.326 36 W CA -0.170 57.300 57.345 0.207 0.000 1.318 36 W CB -0.401 29.128 29.460 0.115 0.000 1.193 36 W HN -0.083 nan 8.180 nan 0.000 0.620 37 S N 0.229 116.170 115.700 0.402 0.000 2.368 37 S HA -0.104 4.365 4.470 -0.002 0.000 0.225 37 S C 0.370 175.203 174.600 0.388 0.000 1.030 37 S CA 1.196 59.580 58.200 0.306 0.000 0.999 37 S CB -0.221 63.087 63.200 0.181 0.000 0.844 37 S HN 0.342 nan 8.310 nan 0.000 0.459 38 L N -2.835 118.576 121.223 0.313 0.000 2.582 38 L HA 0.776 5.115 4.340 -0.002 0.000 0.257 38 L C -1.277 175.603 176.870 0.016 0.000 0.974 38 L CA -0.923 54.031 54.840 0.190 0.000 0.851 38 L CB 1.585 43.616 42.059 -0.046 0.000 1.424 38 L HN -0.059 nan 8.230 nan 0.000 0.412 39 C N 1.495 120.748 119.300 -0.078 0.000 2.516 39 C HA 0.764 5.223 4.460 -0.002 0.000 0.338 39 C C -0.007 174.893 174.990 -0.150 0.000 1.132 39 C CA -0.470 58.405 59.018 -0.239 0.000 1.310 39 C CB 0.364 27.937 27.740 -0.277 0.000 1.898 39 C HN 1.065 nan 8.230 nan 0.000 0.452 40 C N 6.475 125.682 119.300 -0.154 0.000 2.527 40 C HA 0.544 5.003 4.460 -0.002 0.000 0.396 40 C C 0.078 175.007 174.990 -0.102 0.000 1.289 40 C CA -0.415 58.547 59.018 -0.093 0.000 2.047 40 C CB -0.603 27.094 27.740 -0.071 0.000 2.568 40 C HN 0.681 nan 8.230 nan 0.000 0.573 41 I N 3.285 123.798 120.570 -0.094 0.000 2.465 41 I HA 0.386 4.555 4.170 -0.002 0.000 0.291 41 I C -0.272 175.747 176.117 -0.163 0.000 1.014 41 I CA -0.324 60.904 61.300 -0.121 0.000 1.093 41 I CB 1.719 39.656 38.000 -0.104 0.000 1.267 41 I HN 0.667 nan 8.210 nan 0.000 0.431 42 Q N 3.537 123.197 119.800 -0.234 0.000 2.351 42 Q HA 0.520 4.858 4.340 -0.002 0.000 0.273 42 Q C -0.767 175.074 176.000 -0.265 0.000 1.077 42 Q CA -0.644 54.994 55.803 -0.275 0.000 0.843 42 Q CB 1.402 29.838 28.738 -0.503 0.000 1.367 42 Q HN 0.440 nan 8.270 nan 0.000 0.449 43 E N -0.940 119.161 120.200 -0.165 0.000 2.267 43 E HA -0.110 4.238 4.350 -0.002 0.000 0.229 43 E C -1.146 175.327 176.600 -0.211 0.000 1.193 43 E CA 0.365 56.690 56.400 -0.125 0.000 0.695 43 E CB -1.697 27.933 29.700 -0.116 0.000 1.219 43 E HN 0.378 nan 8.360 nan 0.000 0.391 44 V N -1.473 118.311 119.914 -0.217 0.000 2.376 44 V HA 0.548 4.666 4.120 -0.002 0.000 0.287 44 V C 0.533 176.485 176.094 -0.237 0.000 1.015 44 V CA -0.966 61.150 62.300 -0.306 0.000 0.834 44 V CB 1.590 33.227 31.823 -0.311 0.000 1.001 44 V HN 0.200 nan 8.190 nan 0.000 0.428 45 R N 3.905 124.252 120.500 -0.256 0.000 2.726 45 R HA 0.339 4.677 4.340 -0.002 0.000 0.272 45 R C -1.609 174.584 176.300 -0.178 0.000 1.097 45 R CA -1.341 54.653 56.100 -0.177 0.000 1.198 45 R CB 0.396 30.608 30.300 -0.147 0.000 1.114 45 R HN 0.418 nan 8.270 nan 0.000 0.550 46 P HA -0.193 nan 4.420 nan 0.000 0.216 46 P C 0.551 177.801 177.300 -0.084 0.000 1.150 46 P CA 1.345 64.391 63.100 -0.090 0.000 0.837 46 P CB -0.002 31.666 31.700 -0.054 0.000 0.786 47 N N -0.019 118.629 118.700 -0.087 0.000 2.244 47 N HA -0.190 4.548 4.740 -0.002 0.000 0.183 47 N C 1.535 177.003 175.510 -0.069 0.000 1.016 47 N CA 1.498 54.522 53.050 -0.042 0.000 0.866 47 N CB -1.030 37.453 38.487 -0.006 0.000 0.980 47 N HN 0.286 nan 8.380 nan 0.000 0.430 48 Q N 0.342 119.957 119.800 -0.308 0.000 2.119 48 Q HA 0.030 4.369 4.340 -0.002 0.000 0.201 48 Q C 2.295 178.171 176.000 -0.207 0.000 0.972 48 Q CA 1.187 56.654 55.803 -0.560 0.000 0.847 48 Q CB 0.041 28.108 28.738 -1.118 0.000 0.903 48 Q HN 0.191 nan 8.270 nan 0.000 0.433 49 V N 1.201 121.015 119.914 -0.166 0.000 2.295 49 V HA -0.291 3.828 4.120 -0.002 0.000 0.246 49 V C 2.226 178.321 176.094 0.002 0.000 1.049 49 V CA 1.857 64.111 62.300 -0.077 0.000 1.024 49 V CB -0.566 31.203 31.823 -0.089 0.000 0.648 49 V HN 0.313 nan 8.190 nan 0.000 0.447 50 R N -0.066 120.441 120.500 0.012 0.000 2.091 50 R HA -0.186 4.152 4.340 -0.002 0.000 0.238 50 R C 2.090 178.461 176.300 0.118 0.000 1.136 50 R CA 1.859 57.988 56.100 0.048 0.000 0.959 50 R CB -0.527 29.801 30.300 0.047 0.000 0.856 50 R HN 0.542 nan 8.270 nan 0.000 0.437 51 D N 0.680 121.215 120.400 0.225 0.000 2.144 51 D HA -0.107 4.532 4.640 -0.002 0.000 0.200 51 D C 2.038 178.572 176.300 0.390 0.000 0.978 51 D CA 0.927 55.181 54.000 0.422 0.000 0.833 51 D CB -0.151 41.025 40.800 0.627 0.000 0.961 51 D HN 0.175 nan 8.370 nan 0.000 0.470 52 L N 0.615 122.010 121.223 0.287 0.000 2.046 52 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 52 L C 2.359 179.331 176.870 0.170 0.000 1.077 52 L CA 1.219 56.200 54.840 0.235 0.000 0.747 52 L CB -0.280 41.867 42.059 0.147 0.000 0.896 52 L HN -0.026 nan 8.230 nan 0.000 0.432 53 K N -0.075 120.387 120.400 0.103 0.000 2.097 53 K HA -0.124 4.195 4.320 -0.002 0.000 0.206 53 K C 2.182 178.784 176.600 0.004 0.000 1.049 53 K CA 1.380 57.698 56.287 0.052 0.000 0.933 53 K CB -0.203 32.307 32.500 0.017 0.000 0.717 53 K HN 0.295 nan 8.250 nan 0.000 0.442 54 A N -0.011 122.781 122.820 -0.047 0.000 1.935 54 A HA -0.061 4.258 4.320 -0.002 0.000 0.214 54 A C 1.265 178.605 177.584 -0.407 0.000 1.178 54 A CA 0.990 52.853 52.037 -0.290 0.000 0.640 54 A CB -0.214 18.500 19.000 -0.478 0.000 0.825 54 A HN 0.281 nan 8.150 nan 0.000 0.447 55 Y N 0.104 120.454 120.300 0.084 0.000 2.481 55 Y HA 0.182 4.731 4.550 -0.002 0.000 0.247 55 Y C 1.323 177.290 175.900 0.111 0.000 1.151 55 Y CA 0.240 58.388 58.100 0.080 0.000 1.238 55 Y CB 0.164 38.663 38.460 0.065 0.000 1.179 55 Y HN 0.305 nan 8.280 nan 0.000 0.524 56 T N -3.283 111.419 114.554 0.247 0.000 2.948 56 T HA 0.252 4.601 4.350 -0.002 0.000 0.285 56 T C 1.185 176.010 174.700 0.208 0.000 1.019 56 T CA -0.080 62.186 62.100 0.276 0.000 1.013 56 T CB 1.694 70.789 68.868 0.378 0.000 1.117 56 T HN 0.128 nan 8.240 nan 0.000 0.533 57 T N -1.311 113.367 114.554 0.207 0.000 3.129 57 T HA 0.283 4.632 4.350 -0.002 0.000 0.251 57 T C 0.044 174.689 174.700 -0.092 0.000 1.117 57 T CA -0.315 61.782 62.100 -0.005 0.000 1.034 57 T CB -0.707 68.078 68.868 -0.138 0.000 0.968 57 T HN 0.465 nan 8.240 nan 0.000 0.526 58 F N 2.149 122.103 119.950 0.006 0.000 2.377 58 F HA 0.473 4.999 4.527 -0.002 0.000 0.328 58 F C 1.084 176.818 175.800 -0.111 0.000 1.094 58 F CA -0.907 57.073 58.000 -0.034 0.000 1.093 58 F CB 0.950 39.968 39.000 0.030 0.000 1.214 58 F HN -0.152 nan 8.300 nan 0.000 0.518 59 T N 1.424 115.924 114.554 -0.089 0.000 2.907 59 T HA 0.186 4.535 4.350 -0.002 0.000 0.298 59 T C -0.687 173.903 174.700 -0.183 0.000 1.017 59 T CA -0.192 61.744 62.100 -0.273 0.000 1.118 59 T CB 0.578 69.030 68.868 -0.693 0.000 0.948 59 T HN 0.701 nan 8.240 nan 0.000 0.531 60 C N 5.855 125.122 119.300 -0.055 0.000 2.344 60 C HA 0.697 5.155 4.460 -0.002 0.000 0.326 60 C C -0.435 174.604 174.990 0.082 0.000 1.201 60 C CA -1.075 57.971 59.018 0.045 0.000 1.410 60 C CB -1.044 26.718 27.740 0.036 0.000 2.070 60 C HN 0.869 nan 8.230 nan 0.000 0.445 61 L N 6.922 128.248 121.223 0.171 0.000 2.292 61 L HA 0.834 5.172 4.340 -0.002 0.000 0.284 61 L C 0.089 176.958 176.870 -0.001 0.000 1.065 61 L CA 0.958 55.863 54.840 0.108 0.000 0.806 61 L CB 1.523 43.684 42.059 0.171 0.000 1.175 61 L HN 0.887 nan 8.230 nan 0.000 0.431 62 S N 3.521 119.171 115.700 -0.083 0.000 2.607 62 S HA 1.020 5.488 4.470 -0.002 0.000 0.273 62 S C -0.959 173.467 174.600 -0.290 0.000 1.148 62 S CA -0.211 57.895 58.200 -0.158 0.000 0.833 62 S CB 1.581 64.706 63.200 -0.125 0.000 1.130 62 S HN 1.400 nan 8.310 nan 0.000 0.470 63 A N 0.749 123.333 122.820 -0.393 0.000 2.612 63 A HA 0.863 5.181 4.320 -0.002 0.000 0.293 63 A C -1.436 175.859 177.584 -0.481 0.000 1.075 63 A CA -0.776 50.857 52.037 -0.673 0.000 0.680 63 A CB 1.504 19.699 19.000 -1.342 0.000 1.279 63 A HN 1.274 nan 8.150 nan 0.000 0.411 64 E N -0.401 119.550 120.200 -0.416 0.000 2.410 64 E HA 0.602 4.951 4.350 -0.002 0.000 0.269 64 E C 0.312 176.858 176.600 -0.089 0.000 0.937 64 E CA -0.646 55.630 56.400 -0.206 0.000 0.793 64 E CB 0.876 30.510 29.700 -0.111 0.000 1.314 64 E HN 0.606 nan 8.360 nan 0.000 0.447 65 R N 0.246 120.752 120.500 0.009 0.000 2.276 65 R HA 0.180 4.518 4.340 -0.002 0.000 0.196 65 R C 0.279 176.851 176.300 0.453 0.000 0.961 65 R CA 0.326 56.527 56.100 0.168 0.000 1.024 65 R CB 0.053 30.405 30.300 0.087 0.000 0.940 65 R HN 0.409 nan 8.270 nan 0.000 0.480 66 E N 0.644 121.012 120.200 0.281 0.000 2.318 66 E HA 0.072 4.421 4.350 -0.002 0.000 0.193 66 E C 1.263 178.026 176.600 0.273 0.000 0.998 66 E CA 0.909 57.449 56.400 0.234 0.000 0.859 66 E CB 0.587 30.358 29.700 0.119 0.000 0.812 66 E HN 0.610 nan 8.360 nan 0.000 0.492 67 G N 2.463 111.496 108.800 0.389 0.000 2.268 67 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.240 67 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.240 67 G C 0.762 175.797 174.900 0.225 0.000 1.010 67 G CA 0.664 46.021 45.100 0.429 0.000 0.618 67 G HN 0.425 nan 8.290 nan 0.000 0.516 68 D N 0.284 120.766 120.400 0.137 0.000 2.340 68 D HA 0.398 5.037 4.640 -0.002 0.000 0.220 68 D C 1.875 178.212 176.300 0.062 0.000 1.039 68 D CA 1.038 55.088 54.000 0.084 0.000 0.866 68 D CB -0.491 40.342 40.800 0.055 0.000 0.913 68 D HN 1.711 nan 8.370 nan 0.000 0.523 69 G N 0.058 108.894 108.800 0.059 0.000 2.157 69 G HA2 -0.293 3.665 3.960 -0.002 0.000 0.248 69 G HA3 -0.293 3.665 3.960 -0.002 0.000 0.248 69 G C 0.986 175.886 174.900 0.001 0.000 0.979 69 G CA 0.272 45.381 45.100 0.015 0.000 0.650 69 G HN 0.322 nan 8.290 nan 0.000 0.529 70 Q N -0.001 119.808 119.800 0.015 0.000 2.317 70 Q HA 0.277 4.616 4.340 -0.002 0.000 0.220 70 Q C 1.581 177.582 176.000 0.000 0.000 0.873 70 Q CA 0.797 56.603 55.803 0.005 0.000 0.936 70 Q CB 0.737 29.483 28.738 0.013 0.000 1.105 70 Q HN 0.649 nan 8.270 nan 0.000 0.520 71 G N 0.704 109.510 108.800 0.010 0.000 2.543 71 G HA2 0.219 4.177 3.960 -0.002 0.000 0.290 71 G HA3 0.219 4.177 3.960 -0.002 0.000 0.290 71 G C -0.622 174.264 174.900 -0.023 0.000 1.310 71 G CA -0.456 44.650 45.100 0.010 0.000 1.025 71 G HN 0.096 nan 8.290 nan 0.000 0.502 72 E N -0.891 119.298 120.200 -0.018 0.000 2.392 72 E HA 0.450 4.799 4.350 -0.002 0.000 0.264 72 E C 0.389 176.950 176.600 -0.064 0.000 1.024 72 E CA 0.021 56.395 56.400 -0.044 0.000 0.903 72 E CB 0.481 30.171 29.700 -0.016 0.000 0.963 72 E HN 0.527 nan 8.360 nan 0.000 0.432 73 G N 2.968 111.707 108.800 -0.101 0.000 3.022 73 G HA2 0.573 4.531 3.960 -0.002 0.000 0.284 73 G HA3 0.573 4.531 3.960 -0.002 0.000 0.284 73 G C -1.294 173.523 174.900 -0.139 0.000 1.375 73 G CA -0.790 44.227 45.100 -0.138 0.000 0.902 73 G HN 0.493 nan 8.290 nan 0.000 0.538 74 L N -0.428 120.692 121.223 -0.171 0.000 2.323 74 L HA 0.849 5.188 4.340 -0.002 0.000 0.265 74 L C 0.120 176.899 176.870 -0.151 0.000 1.012 74 L CA -1.059 53.690 54.840 -0.152 0.000 0.820 74 L CB 2.191 44.159 42.059 -0.152 0.000 1.334 74 L HN 0.761 nan 8.230 nan 0.000 0.427 75 A N 1.863 124.615 122.820 -0.113 0.000 2.515 75 A HA 0.860 5.179 4.320 -0.002 0.000 0.296 75 A C -1.192 176.377 177.584 -0.025 0.000 1.094 75 A CA -0.474 51.520 52.037 -0.071 0.000 0.718 75 A CB 1.625 20.589 19.000 -0.059 0.000 1.307 75 A HN 0.600 nan 8.150 nan 0.000 0.408 76 I N 1.848 122.447 120.570 0.047 0.000 2.410 76 I HA 0.308 4.477 4.170 -0.002 0.000 0.286 76 I C -0.863 175.387 176.117 0.221 0.000 1.009 76 I CA -0.251 61.120 61.300 0.118 0.000 1.111 76 I CB 1.460 39.575 38.000 0.192 0.000 1.262 76 I HN 0.465 nan 8.210 nan 0.000 0.443 77 L N 7.472 128.773 121.223 0.131 0.000 2.312 77 L HA 0.516 4.854 4.340 -0.002 0.000 0.281 77 L C -0.845 176.245 176.870 0.368 0.000 1.070 77 L CA -0.720 54.209 54.840 0.148 0.000 0.805 77 L CB 0.883 42.836 42.059 -0.177 0.000 1.174 77 L HN 0.536 nan 8.230 nan 0.000 0.434 78 Y N 0.536 121.081 120.300 0.408 0.000 2.571 78 Y HA 0.465 5.014 4.550 -0.002 0.000 0.341 78 Y C -0.899 175.240 175.900 0.398 0.000 1.076 78 Y CA -1.399 56.952 58.100 0.419 0.000 1.029 78 Y CB 1.304 39.884 38.460 0.199 0.000 1.308 78 Y HN 0.433 nan 8.280 nan 0.000 0.461 79 N N 2.089 120.985 118.700 0.326 0.000 2.439 79 N HA 0.159 4.898 4.740 -0.002 0.000 0.249 79 N C 0.076 175.684 175.510 0.164 0.000 1.003 79 N CA -0.114 52.951 53.050 0.024 0.000 0.942 79 N CB 1.072 39.498 38.487 -0.101 0.000 1.115 79 N HN 0.976 nan 8.380 nan 0.000 0.505 80 E N 1.883 122.147 120.200 0.106 0.000 2.265 80 E HA -0.172 4.177 4.350 -0.002 0.000 0.196 80 E C 0.702 177.384 176.600 0.136 0.000 0.996 80 E CA 0.901 57.418 56.400 0.195 0.000 0.832 80 E CB 0.275 30.053 29.700 0.129 0.000 0.756 80 E HN 0.709 nan 8.360 nan 0.000 0.491 81 Q N 0.018 119.860 119.800 0.071 0.000 2.369 81 Q HA -0.066 4.273 4.340 -0.002 0.000 0.206 81 Q C 1.510 177.560 176.000 0.084 0.000 0.963 81 Q CA 0.791 56.628 55.803 0.057 0.000 0.894 81 Q CB 0.233 28.978 28.738 0.012 0.000 0.965 81 Q HN 0.153 nan 8.270 nan 0.000 0.475 82 K N -0.379 120.093 120.400 0.119 0.000 2.344 82 K HA 0.111 4.429 4.320 -0.002 0.000 0.200 82 K C 0.371 177.092 176.600 0.202 0.000 1.132 82 K CA 0.458 56.829 56.287 0.140 0.000 0.935 82 K CB 1.291 33.869 32.500 0.130 0.000 1.089 82 K HN -0.007 nan 8.250 nan 0.000 0.496 83 V N -0.106 119.966 119.914 0.264 0.000 2.971 83 V HA 0.492 4.611 4.120 -0.002 0.000 0.309 83 V C -1.885 174.425 176.094 0.360 0.000 1.130 83 V CA -1.155 61.337 62.300 0.320 0.000 0.964 83 V CB 1.992 34.014 31.823 0.331 0.000 1.029 83 V HN -0.059 nan 8.190 nan 0.000 0.427 84 Q N 2.152 122.124 119.800 0.288 0.000 2.337 84 Q HA 0.841 5.179 4.340 -0.002 0.000 0.266 84 Q C -0.155 175.865 176.000 0.034 0.000 1.023 84 Q CA -0.051 55.877 55.803 0.209 0.000 0.829 84 Q CB 2.015 30.829 28.738 0.128 0.000 1.306 84 Q HN 1.315 nan 8.270 nan 0.000 0.449 85 A N 2.746 125.454 122.820 -0.187 0.000 2.362 85 A HA 0.451 4.770 4.320 -0.002 0.000 0.276 85 A C 0.472 177.836 177.584 -0.367 0.000 1.153 85 A CA -0.323 51.306 52.037 -0.680 0.000 0.813 85 A CB -0.385 18.102 19.000 -0.854 0.000 1.081 85 A HN 0.951 nan 8.150 nan 0.000 0.507 86 I N -1.733 118.605 120.570 -0.387 0.000 4.070 86 I HA 0.408 4.576 4.170 -0.002 0.000 0.328 86 I C -0.048 175.960 176.117 -0.182 0.000 1.298 86 I CA 0.112 61.286 61.300 -0.209 0.000 1.173 86 I CB 0.418 38.332 38.000 -0.143 0.000 1.051 86 I HN 0.428 nan 8.210 nan 0.000 0.409 87 D N 1.048 121.291 120.400 -0.260 0.000 2.663 87 D HA 0.475 5.113 4.640 -0.002 0.000 0.233 87 D C -1.087 174.999 176.300 -0.357 0.000 1.240 87 D CA 0.153 54.053 54.000 -0.166 0.000 0.774 87 D CB 2.457 43.292 40.800 0.057 0.000 1.443 87 D HN 0.286 nan 8.370 nan 0.000 0.441 88 T N -0.834 113.406 114.554 -0.524 0.000 2.853 88 T HA 0.897 5.245 4.350 -0.002 0.000 0.311 88 T C -0.182 173.771 174.700 -1.246 0.000 1.307 88 T CA -0.391 61.137 62.100 -0.954 0.000 1.019 88 T CB 1.742 70.285 68.868 -0.541 0.000 1.264 88 T HN 0.659 nan 8.240 nan 0.000 0.497 89 G N 0.232 107.992 108.800 -1.733 0.000 2.559 89 G HA2 0.673 4.632 3.960 -0.002 0.000 0.291 89 G HA3 0.673 4.632 3.960 -0.002 0.000 0.291 89 G C -1.993 172.566 174.900 -0.569 0.000 1.424 89 G CA -0.655 43.889 45.100 -0.926 0.000 0.786 89 G HN 1.544 nan 8.290 nan 0.000 0.485 90 Y N -1.471 118.722 120.300 -0.178 0.000 2.638 90 Y HA 0.847 5.396 4.550 -0.002 0.000 0.335 90 Y C -1.255 174.681 175.900 0.061 0.000 1.155 90 Y CA -1.965 56.042 58.100 -0.156 0.000 1.046 90 Y CB 1.686 39.925 38.460 -0.370 0.000 1.303 90 Y HN 1.206 nan 8.280 nan 0.000 0.460 91 F N -1.690 118.206 119.950 -0.090 0.000 2.713 91 F HA 0.639 5.165 4.527 -0.002 0.000 0.311 91 F C -1.733 173.983 175.800 -0.139 0.000 1.141 91 F CA -2.046 55.898 58.000 -0.092 0.000 0.939 91 F CB 1.209 40.266 39.000 0.096 0.000 1.325 91 F HN 0.621 nan 8.300 nan 0.000 0.453 92 W N 2.718 124.179 121.300 0.269 0.000 2.316 92 W HA 0.457 5.116 4.660 -0.002 0.000 0.321 92 W C -0.270 176.399 176.519 0.249 0.000 1.203 92 W CA -0.778 56.669 57.345 0.169 0.000 1.214 92 W CB 1.754 31.287 29.460 0.122 0.000 1.169 92 W HN 0.443 nan 8.180 nan 0.000 0.561 93 L N 4.344 125.753 121.223 0.310 0.000 2.583 93 L HA 0.064 4.402 4.340 -0.002 0.000 0.239 93 L C 0.607 177.649 176.870 0.287 0.000 1.347 93 L CA 0.245 55.237 54.840 0.254 0.000 1.246 93 L CB -1.119 40.993 42.059 0.089 0.000 1.496 93 L HN 0.253 nan 8.230 nan 0.000 0.413 94 S N -1.796 114.097 115.700 0.322 0.000 2.840 94 S HA 0.354 4.822 4.470 -0.002 0.000 0.307 94 S C 0.449 175.156 174.600 0.179 0.000 1.180 94 S CA -0.891 57.469 58.200 0.267 0.000 0.846 94 S CB 1.536 64.852 63.200 0.193 0.000 1.233 94 S HN 0.326 nan 8.310 nan 0.000 0.548 95 E N 0.843 121.070 120.200 0.045 0.000 2.481 95 E HA 0.075 4.424 4.350 -0.002 0.000 0.195 95 E C -0.056 176.554 176.600 0.016 0.000 1.047 95 E CA 0.922 57.324 56.400 0.003 0.000 0.867 95 E CB 0.057 29.708 29.700 -0.081 0.000 0.858 95 E HN 0.740 nan 8.360 nan 0.000 0.513 96 T N -2.245 112.333 114.554 0.040 0.000 3.418 96 T HA 0.257 4.606 4.350 -0.002 0.000 0.315 96 T C -2.588 172.175 174.700 0.105 0.000 1.447 96 T CA -1.913 60.207 62.100 0.033 0.000 1.641 96 T CB 1.208 70.064 68.868 -0.020 0.000 0.904 96 T HN -0.252 nan 8.240 nan 0.000 0.640 97 P HA -0.053 nan 4.420 nan 0.000 0.221 97 P C 1.310 178.852 177.300 0.404 0.000 1.145 97 P CA 0.883 64.178 63.100 0.324 0.000 0.795 97 P CB 0.142 31.954 31.700 0.186 0.000 0.775 98 Q N -1.049 118.883 119.800 0.219 0.000 2.425 98 Q HA 0.014 4.353 4.340 -0.002 0.000 0.204 98 Q C 0.703 176.785 176.000 0.137 0.000 0.933 98 Q CA 0.452 56.378 55.803 0.206 0.000 0.939 98 Q CB -0.146 28.646 28.738 0.090 0.000 1.044 98 Q HN 0.475 nan 8.270 nan 0.000 0.513 99 Q N -1.611 118.160 119.800 -0.049 0.000 2.423 99 Q HA 0.574 4.912 4.340 -0.002 0.000 0.278 99 Q C -2.762 172.568 176.000 -1.116 0.000 1.097 99 Q CA -2.672 52.864 55.803 -0.445 0.000 0.809 99 Q CB 1.747 30.328 28.738 -0.263 0.000 1.391 99 Q HN -0.239 nan 8.270 nan 0.000 0.428 100 P HA -0.035 nan 4.420 nan 0.000 0.260 100 P C -1.086 175.723 177.300 -0.819 0.000 1.185 100 P CA 0.830 62.910 63.100 -1.699 0.000 0.763 100 P CB 0.459 31.698 31.700 -0.769 0.000 0.776 101 S N 2.513 117.830 115.700 -0.638 0.000 2.615 101 S HA 0.649 5.117 4.470 -0.002 0.000 0.268 101 S C -1.193 173.393 174.600 -0.024 0.000 1.146 101 S CA -0.908 57.157 58.200 -0.224 0.000 0.818 101 S CB 0.728 63.829 63.200 -0.166 0.000 1.111 101 S HN 0.166 nan 8.310 nan 0.000 0.465 102 I N 1.357 121.930 120.570 0.006 0.000 2.509 102 I HA 0.401 4.570 4.170 -0.002 0.000 0.293 102 I C -0.107 176.052 176.117 0.069 0.000 1.020 102 I CA -0.707 60.632 61.300 0.065 0.000 1.088 102 I CB 1.811 39.831 38.000 0.034 0.000 1.267 102 I HN 0.876 nan 8.210 nan 0.000 0.430 103 H N 7.447 126.538 119.070 0.036 0.000 2.897 103 H HA 0.091 4.645 4.556 -0.002 0.000 0.347 103 H C -1.788 173.542 175.328 0.004 0.000 1.068 103 H CA -0.431 55.630 56.048 0.023 0.000 1.426 103 H CB 1.133 30.909 29.762 0.024 0.000 1.410 103 H HN 0.298 nan 8.280 nan 0.000 0.597 104 P HA -0.201 nan 4.420 nan 0.000 0.217 104 P C 0.551 177.911 177.300 0.100 0.000 1.148 104 P CA 1.534 64.576 63.100 -0.097 0.000 0.834 104 P CB 0.296 31.874 31.700 -0.203 0.000 0.783 105 E N -1.376 119.045 120.200 0.368 0.000 2.478 105 E HA 0.174 4.523 4.350 -0.002 0.000 0.194 105 E C 0.875 177.539 176.600 0.107 0.000 1.045 105 E CA 0.099 56.627 56.400 0.213 0.000 0.868 105 E CB 0.083 29.897 29.700 0.191 0.000 0.885 105 E HN 0.173 nan 8.360 nan 0.000 0.505 106 A N 0.291 123.181 122.820 0.117 0.000 2.282 106 A HA 0.575 4.893 4.320 -0.002 0.000 0.319 106 A C 1.121 178.703 177.584 -0.004 0.000 1.121 106 A CA 0.001 52.051 52.037 0.022 0.000 0.836 106 A CB 1.093 20.114 19.000 0.035 0.000 1.146 106 A HN 0.119 nan 8.150 nan 0.000 0.494 107 G N -1.276 107.486 108.800 -0.063 0.000 3.088 107 G HA2 0.389 4.348 3.960 -0.002 0.000 0.217 107 G HA3 0.389 4.348 3.960 -0.002 0.000 0.217 107 G C 0.328 175.214 174.900 -0.023 0.000 1.159 107 G CA 0.816 45.886 45.100 -0.050 0.000 0.760 107 G HN 1.780 nan 8.290 nan 0.000 0.550 108 C N -3.437 115.854 119.300 -0.014 0.000 3.253 108 C HA 0.618 5.077 4.460 -0.002 0.000 0.342 108 C C -3.136 171.885 174.990 0.052 0.000 1.306 108 C CA -1.906 57.124 59.018 0.019 0.000 1.207 108 C CB 1.320 29.070 27.740 0.017 0.000 1.479 108 C HN 0.031 nan 8.230 nan 0.000 0.469 109 P HA 0.378 nan 4.420 nan 0.000 0.268 109 P C -0.686 176.707 177.300 0.155 0.000 1.205 109 P CA 0.381 63.605 63.100 0.207 0.000 0.771 109 P CB 0.341 32.215 31.700 0.290 0.000 0.858 110 R N 2.370 122.967 120.500 0.160 0.000 2.744 110 R HA 0.629 4.967 4.340 -0.002 0.000 0.279 110 R C -0.106 176.134 176.300 -0.100 0.000 0.977 110 R CA -0.830 55.264 56.100 -0.011 0.000 0.906 110 R CB 2.014 32.274 30.300 -0.067 0.000 1.197 110 R HN 0.561 nan 8.270 nan 0.000 0.463 111 I N -1.743 118.670 120.570 -0.263 0.000 2.957 111 I HA 0.876 5.044 4.170 -0.002 0.000 0.310 111 I C -0.531 175.341 176.117 -0.409 0.000 1.063 111 I CA -1.187 59.834 61.300 -0.465 0.000 1.033 111 I CB 2.404 40.031 38.000 -0.621 0.000 1.230 111 I HN 0.523 nan 8.210 nan 0.000 0.447 112 A N 3.695 126.139 122.820 -0.627 0.000 2.350 112 A HA 0.807 5.126 4.320 -0.002 0.000 0.324 112 A C -1.210 176.114 177.584 -0.434 0.000 1.118 112 A CA -0.566 51.146 52.037 -0.542 0.000 0.783 112 A CB 1.532 20.127 19.000 -0.675 0.000 1.236 112 A HN 0.725 nan 8.150 nan 0.000 0.457 113 L N 3.941 125.045 121.223 -0.198 0.000 2.333 113 L HA 0.830 5.168 4.340 -0.002 0.000 0.280 113 L C -0.741 176.157 176.870 0.048 0.000 1.004 113 L CA -0.400 54.366 54.840 -0.124 0.000 0.820 113 L CB 1.030 42.988 42.059 -0.168 0.000 1.247 113 L HN 0.798 nan 8.230 nan 0.000 0.416 114 W N 3.934 125.242 121.300 0.014 0.000 2.975 114 W HA 0.911 5.570 4.660 -0.002 0.000 0.342 114 W C -0.987 175.554 176.519 0.038 0.000 1.168 114 W CA -1.244 56.140 57.345 0.064 0.000 1.141 114 W CB 1.582 31.113 29.460 0.118 0.000 1.445 114 W HN 0.866 nan 8.180 nan 0.000 0.560 115 G N 1.468 110.476 108.800 0.347 0.000 2.719 115 G HA2 0.521 4.480 3.960 -0.002 0.000 0.298 115 G HA3 0.521 4.480 3.960 -0.002 0.000 0.298 115 G C -2.661 172.247 174.900 0.012 0.000 1.411 115 G CA -0.983 44.084 45.100 -0.056 0.000 0.991 115 G HN 0.486 nan 8.290 nan 0.000 0.509 116 L N 1.503 122.580 121.223 -0.242 0.000 2.272 116 L HA 0.823 5.162 4.340 -0.002 0.000 0.289 116 L C -1.259 175.191 176.870 -0.700 0.000 1.032 116 L CA -0.653 53.992 54.840 -0.324 0.000 0.810 116 L CB 0.384 42.314 42.059 -0.215 0.000 1.205 116 L HN 0.390 nan 8.230 nan 0.000 0.422 117 F N 3.677 123.236 119.950 -0.652 0.000 2.598 117 F HA 0.632 5.158 4.527 -0.002 0.000 0.327 117 F C -0.133 175.311 175.800 -0.594 0.000 1.057 117 F CA -0.798 56.774 58.000 -0.714 0.000 0.957 117 F CB 1.845 40.237 39.000 -1.013 0.000 1.278 117 F HN 0.263 nan 8.300 nan 0.000 0.484 118 K N 1.017 121.421 120.400 0.007 0.000 2.482 118 K HA 0.306 4.624 4.320 -0.002 0.000 0.251 118 K C -1.153 175.654 176.600 0.344 0.000 0.936 118 K CA -0.604 55.799 56.287 0.193 0.000 0.791 118 K CB 1.600 34.163 32.500 0.105 0.000 1.213 118 K HN 0.632 nan 8.250 nan 0.000 0.428 119 E N 1.294 121.772 120.200 0.463 0.000 2.398 119 E HA -0.015 4.334 4.350 -0.002 0.000 0.263 119 E C 0.532 177.261 176.600 0.215 0.000 1.046 119 E CA 0.092 56.694 56.400 0.337 0.000 0.908 119 E CB 0.860 30.730 29.700 0.283 0.000 0.963 119 E HN 0.585 nan 8.360 nan 0.000 0.431 120 T N 1.462 116.121 114.554 0.175 0.000 2.699 120 T HA -0.216 4.133 4.350 -0.002 0.000 0.268 120 T C 1.936 176.700 174.700 0.106 0.000 1.036 120 T CA 2.146 64.323 62.100 0.128 0.000 1.147 120 T CB -0.258 68.675 68.868 0.107 0.000 0.862 120 T HN 0.708 nan 8.240 nan 0.000 0.446 121 T N -0.607 114.010 114.554 0.104 0.000 3.014 121 T HA 0.091 4.439 4.350 -0.002 0.000 0.263 121 T C 0.992 175.743 174.700 0.085 0.000 1.078 121 T CA 0.118 62.267 62.100 0.083 0.000 1.135 121 T CB 0.045 68.956 68.868 0.071 0.000 0.895 121 T HN 0.169 nan 8.240 nan 0.000 0.480 122 Q N 2.308 122.174 119.800 0.109 0.000 2.317 122 Q HA 0.315 4.654 4.340 -0.002 0.000 0.229 122 Q C 0.855 176.917 176.000 0.104 0.000 0.984 122 Q CA -0.251 55.615 55.803 0.106 0.000 0.911 122 Q CB 0.653 29.471 28.738 0.134 0.000 1.217 122 Q HN 0.542 nan 8.270 nan 0.000 0.501 123 N N -1.156 117.597 118.700 0.088 0.000 2.348 123 N HA -0.039 4.700 4.740 -0.002 0.000 0.183 123 N C 0.003 175.568 175.510 0.092 0.000 1.094 123 N CA 0.173 53.271 53.050 0.080 0.000 0.885 123 N CB 0.276 38.798 38.487 0.059 0.000 1.065 123 N HN 0.481 nan 8.380 nan 0.000 0.472 124 T N 0.159 114.776 114.554 0.105 0.000 2.845 124 T HA 0.560 4.909 4.350 -0.002 0.000 0.288 124 T C -2.836 171.970 174.700 0.176 0.000 0.980 124 T CA -1.649 60.527 62.100 0.127 0.000 1.071 124 T CB 1.806 70.736 68.868 0.103 0.000 0.941 124 T HN -0.093 nan 8.240 nan 0.000 0.487 125 P HA 0.506 nan 4.420 nan 0.000 0.276 125 P C -0.866 176.533 177.300 0.166 0.000 1.252 125 P CA -0.689 62.435 63.100 0.041 0.000 0.802 125 P CB 0.289 31.853 31.700 -0.226 0.000 1.035 126 F N -0.577 119.411 119.950 0.064 0.000 2.613 126 F HA 0.723 5.249 4.527 -0.002 0.000 0.314 126 F C -1.597 174.317 175.800 0.190 0.000 1.075 126 F CA -1.699 56.418 58.000 0.195 0.000 0.945 126 F CB 0.718 40.004 39.000 0.476 0.000 1.310 126 F HN 0.070 nan 8.300 nan 0.000 0.467 127 L N 2.667 124.137 121.223 0.412 0.000 2.309 127 L HA 0.796 5.135 4.340 -0.002 0.000 0.282 127 L C -1.263 175.894 176.870 0.478 0.000 1.036 127 L CA -0.702 54.324 54.840 0.311 0.000 0.806 127 L CB 1.664 43.896 42.059 0.289 0.000 1.220 127 L HN 0.621 nan 8.230 nan 0.000 0.429 128 V N 6.608 126.780 119.914 0.430 0.000 2.448 128 V HA 0.503 4.622 4.120 -0.002 0.000 0.295 128 V C -0.146 176.153 176.094 0.341 0.000 1.025 128 V CA -0.416 62.113 62.300 0.382 0.000 0.859 128 V CB 1.622 33.648 31.823 0.337 0.000 0.988 128 V HN 0.603 nan 8.190 nan 0.000 0.431 129 I N 4.272 124.993 120.570 0.252 0.000 2.410 129 I HA 0.395 4.563 4.170 -0.002 0.000 0.286 129 I C -0.284 175.895 176.117 0.103 0.000 1.009 129 I CA -0.507 60.916 61.300 0.206 0.000 1.111 129 I CB 1.779 39.873 38.000 0.157 0.000 1.262 129 I HN 0.495 nan 8.210 nan 0.000 0.443 130 N N 6.520 125.261 118.700 0.067 0.000 2.414 130 N HA 0.262 5.001 4.740 -0.002 0.000 0.256 130 N C -1.056 174.419 175.510 -0.058 0.000 1.029 130 N CA -0.167 52.883 53.050 -0.001 0.000 0.948 130 N CB 1.296 39.770 38.487 -0.021 0.000 1.102 130 N HN 0.270 nan 8.380 nan 0.000 0.496 131 V N 4.539 124.408 119.914 -0.075 0.000 2.439 131 V HA 0.260 4.379 4.120 -0.002 0.000 0.282 131 V C -0.145 175.904 176.094 -0.076 0.000 1.039 131 V CA -0.609 61.590 62.300 -0.170 0.000 0.913 131 V CB 0.919 32.511 31.823 -0.386 0.000 0.983 131 V HN 0.703 nan 8.190 nan 0.000 0.460 132 H N 5.280 124.227 119.070 -0.205 0.000 3.108 132 H HA 0.484 5.039 4.556 -0.002 0.000 0.301 132 H C -1.036 174.202 175.328 -0.150 0.000 1.139 132 H CA -0.755 55.203 56.048 -0.149 0.000 1.552 132 H CB 0.927 30.618 29.762 -0.117 0.000 1.663 132 H HN 0.541 nan 8.280 nan 0.000 0.517 133 L N 2.326 123.522 121.223 -0.046 0.000 2.439 133 L HA 0.185 4.524 4.340 -0.002 0.000 0.259 133 L C 0.498 177.273 176.870 -0.159 0.000 1.129 133 L CA -0.514 54.236 54.840 -0.150 0.000 0.803 133 L CB 0.739 42.694 42.059 -0.172 0.000 1.161 133 L HN 0.615 nan 8.230 nan 0.000 0.462 134 D N -1.108 119.188 120.400 -0.173 0.000 2.414 134 D HA 0.003 4.641 4.640 -0.002 0.000 0.242 134 D C 0.869 177.083 176.300 -0.143 0.000 1.129 134 D CA 0.215 54.091 54.000 -0.208 0.000 0.885 134 D CB 0.740 41.414 40.800 -0.209 0.000 1.198 134 D HN 0.538 nan 8.370 nan 0.000 0.437 135 H N 1.742 120.762 119.070 -0.084 0.000 2.551 135 H HA 0.156 4.711 4.556 -0.002 0.000 0.266 135 H C 1.905 177.208 175.328 -0.043 0.000 0.964 135 H CA 0.084 56.101 56.048 -0.052 0.000 1.180 135 H CB -0.126 29.607 29.762 -0.049 0.000 1.408 135 H HN 0.433 nan 8.280 nan 0.000 0.563 136 I N 0.810 121.161 120.570 -0.366 0.000 2.226 136 I HA -0.162 4.007 4.170 -0.002 0.000 0.245 136 I C 0.125 176.198 176.117 -0.073 0.000 1.100 136 I CA 1.273 62.449 61.300 -0.207 0.000 1.374 136 I CB 0.121 37.974 38.000 -0.244 0.000 1.057 136 I HN 0.549 nan 8.210 nan 0.000 0.413 137 S N -2.036 113.620 115.700 -0.075 0.000 2.567 137 S HA 0.535 5.003 4.470 -0.002 0.000 0.270 137 S C 0.288 174.847 174.600 -0.070 0.000 1.152 137 S CA -0.319 57.843 58.200 -0.063 0.000 0.835 137 S CB 1.327 64.499 63.200 -0.047 0.000 1.115 137 S HN 0.147 nan 8.310 nan 0.000 0.459 138 A N 0.676 123.430 122.820 -0.109 0.000 1.933 138 A HA -0.020 4.298 4.320 -0.002 0.000 0.218 138 A C 1.755 179.307 177.584 -0.052 0.000 1.175 138 A CA 1.892 53.870 52.037 -0.098 0.000 0.628 138 A CB -1.609 17.309 19.000 -0.136 0.000 0.814 138 A HN 0.966 nan 8.150 nan 0.000 0.444 139 H N -0.752 118.296 119.070 -0.036 0.000 2.353 139 H HA -0.028 4.527 4.556 -0.002 0.000 0.300 139 H C 2.506 177.780 175.328 -0.091 0.000 1.090 139 H CA 0.882 56.903 56.048 -0.046 0.000 1.327 139 H CB 0.010 29.758 29.762 -0.022 0.000 1.383 139 H HN 0.566 nan 8.280 nan 0.000 0.508 140 A N 1.213 124.048 122.820 0.024 0.000 1.933 140 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 140 A C 2.251 179.753 177.584 -0.137 0.000 1.175 140 A CA 1.335 53.318 52.037 -0.089 0.000 0.628 140 A CB -0.290 18.659 19.000 -0.084 0.000 0.814 140 A HN 0.333 nan 8.150 nan 0.000 0.444 141 R N -1.256 119.186 120.500 -0.095 0.000 2.066 141 R HA -0.069 4.270 4.340 -0.002 0.000 0.232 141 R C 2.120 178.348 176.300 -0.120 0.000 1.131 141 R CA 1.341 57.374 56.100 -0.111 0.000 0.955 141 R CB -0.593 29.661 30.300 -0.076 0.000 0.851 141 R HN 0.467 nan 8.270 nan 0.000 0.432 142 L N 0.962 122.139 121.223 -0.076 0.000 2.042 142 L HA -0.146 4.192 4.340 -0.002 0.000 0.210 142 L C 2.272 179.083 176.870 -0.100 0.000 1.076 142 L CA 2.013 56.815 54.840 -0.064 0.000 0.749 142 L CB -0.611 41.449 42.059 0.001 0.000 0.893 142 L HN 0.153 nan 8.230 nan 0.000 0.432 143 A N -0.595 122.129 122.820 -0.159 0.000 1.902 143 A HA 0.115 4.433 4.320 -0.002 0.000 0.217 143 A C 1.653 179.077 177.584 -0.266 0.000 1.181 143 A CA 1.029 52.899 52.037 -0.278 0.000 0.623 143 A CB -1.593 17.022 19.000 -0.642 0.000 0.818 143 A HN 0.503 nan 8.150 nan 0.000 0.443 147 V N 2.482 122.427 119.914 0.052 0.000 2.343 147 V HA -0.080 4.039 4.120 -0.002 0.000 0.247 147 V C 2.330 178.500 176.094 0.126 0.000 1.051 147 V CA 1.871 64.230 62.300 0.098 0.000 1.036 147 V CB -0.676 31.251 31.823 0.174 0.000 0.654 147 V HN 0.480 nan 8.190 nan 0.000 0.451 148 I N -0.252 120.430 120.570 0.186 0.000 2.127 148 I HA -0.287 3.882 4.170 -0.002 0.000 0.241 148 I C 2.332 178.520 176.117 0.118 0.000 1.075 148 I CA 1.798 63.253 61.300 0.258 0.000 1.334 148 I CB -0.371 37.715 38.000 0.143 0.000 1.040 148 I HN 0.260 nan 8.210 nan 0.000 0.405 149 L N 0.050 121.318 121.223 0.076 0.000 2.201 149 L HA -0.173 4.166 4.340 -0.002 0.000 0.212 149 L C 2.410 179.341 176.870 0.102 0.000 1.105 149 L CA 1.268 56.161 54.840 0.088 0.000 0.775 149 L CB -0.533 41.580 42.059 0.090 0.000 0.913 149 L HN 0.301 nan 8.230 nan 0.000 0.440 150 E N -0.098 120.137 120.200 0.057 0.000 2.051 150 E HA -0.215 4.133 4.350 -0.002 0.000 0.189 150 E C 2.000 178.571 176.600 -0.049 0.000 0.979 150 E CA 0.777 57.193 56.400 0.028 0.000 0.803 150 E CB 0.096 29.791 29.700 -0.009 0.000 0.761 150 E HN 0.288 nan 8.360 nan 0.000 0.451 151 E N 1.006 121.106 120.200 -0.165 0.000 2.110 151 E HA -0.114 4.234 4.350 -0.002 0.000 0.193 151 E C 1.335 177.737 176.600 -0.329 0.000 0.988 151 E CA 0.936 57.109 56.400 -0.378 0.000 0.804 151 E CB 0.086 29.237 29.700 -0.914 0.000 0.745 151 E HN 0.147 nan 8.360 nan 0.000 0.458 152 L N 0.368 121.465 121.223 -0.210 0.000 2.818 152 L HA 0.141 4.479 4.340 -0.002 0.000 0.243 152 L C 1.791 178.627 176.870 -0.056 0.000 1.185 152 L CA -0.222 54.513 54.840 -0.176 0.000 0.988 152 L CB -0.158 41.813 42.059 -0.147 0.000 1.292 152 L HN 0.265 nan 8.230 nan 0.000 0.519 153 H N 2.060 121.073 119.070 -0.094 0.000 2.319 153 H HA -0.227 4.328 4.556 -0.002 0.000 0.297 153 H C 1.558 176.848 175.328 -0.062 0.000 1.097 153 H CA 2.512 58.527 56.048 -0.054 0.000 1.285 153 H CB 0.288 30.017 29.762 -0.056 0.000 1.368 153 H HN 0.576 nan 8.280 nan 0.000 0.495 154 D N 0.504 120.954 120.400 0.082 0.000 2.117 154 D HA -0.157 4.481 4.640 -0.002 0.000 0.197 154 D C 2.026 178.285 176.300 -0.069 0.000 0.987 154 D CA 1.163 55.171 54.000 0.013 0.000 0.829 154 D CB -0.489 40.306 40.800 -0.009 0.000 0.961 154 D HN 0.359 nan 8.370 nan 0.000 0.460 155 K N 0.121 120.485 120.400 -0.059 0.000 2.057 155 K HA 0.022 4.340 4.320 -0.002 0.000 0.206 155 K C 2.547 179.186 176.600 0.066 0.000 1.050 155 K CA 0.809 57.113 56.287 0.030 0.000 0.935 155 K CB -0.078 32.406 32.500 -0.026 0.000 0.715 155 K HN 0.208 nan 8.250 nan 0.000 0.439 156 I N 1.180 121.753 120.570 0.006 0.000 2.286 156 I HA -0.275 3.893 4.170 -0.002 0.000 0.248 156 I C 2.457 178.519 176.117 -0.091 0.000 1.115 156 I CA 1.091 62.404 61.300 0.022 0.000 1.392 156 I CB -0.324 37.690 38.000 0.024 0.000 1.065 156 I HN 0.150 nan 8.210 nan 0.000 0.418 157 A N -0.253 122.459 122.820 -0.181 0.000 2.015 157 A HA -0.244 4.074 4.320 -0.002 0.000 0.219 157 A C 2.285 179.756 177.584 -0.188 0.000 1.163 157 A CA 1.606 53.524 52.037 -0.198 0.000 0.646 157 A CB -0.471 18.415 19.000 -0.190 0.000 0.806 157 A HN 0.527 nan 8.150 nan 0.000 0.448 158 Q N -2.148 117.497 119.800 -0.258 0.000 2.204 158 Q HA 0.035 4.373 4.340 -0.002 0.000 0.198 158 Q C -0.572 175.137 176.000 -0.485 0.000 0.946 158 Q CA 0.515 56.039 55.803 -0.465 0.000 0.859 158 Q CB 0.110 28.383 28.738 -0.774 0.000 0.946 158 Q HN 0.630 nan 8.270 nan 0.000 0.474 159 Y N 0.061 120.356 120.300 -0.008 0.000 2.509 159 Y HA 0.465 5.013 4.550 -0.002 0.000 0.341 159 Y C -2.248 173.677 175.900 0.043 0.000 1.038 159 Y CA -3.383 54.736 58.100 0.032 0.000 1.089 159 Y CB 0.922 39.438 38.460 0.094 0.000 1.241 159 Y HN 0.024 nan 8.280 nan 0.000 0.468 160 P HA 0.107 nan 4.420 nan 0.000 0.265 160 P C -0.733 176.855 177.300 0.481 0.000 1.193 160 P CA 0.280 63.415 63.100 0.058 0.000 0.765 160 P CB 0.512 31.935 31.700 -0.462 0.000 0.823 161 T N 3.695 118.631 114.554 0.636 0.000 2.886 161 T HA 0.507 4.856 4.350 -0.002 0.000 0.292 161 T C -0.516 174.643 174.700 0.766 0.000 1.012 161 T CA -0.494 62.028 62.100 0.704 0.000 0.982 161 T CB 0.657 69.877 68.868 0.587 0.000 1.018 161 T HN 0.121 nan 8.240 nan 0.000 0.451 162 L N 3.769 125.312 121.223 0.534 0.000 2.294 162 L HA 0.597 4.936 4.340 -0.002 0.000 0.283 162 L C -0.539 176.466 176.870 0.225 0.000 1.015 162 L CA -0.783 54.210 54.840 0.256 0.000 0.831 162 L CB 1.101 43.169 42.059 0.014 0.000 1.217 162 L HN 0.380 nan 8.230 nan 0.000 0.420 166 D N 0.090 120.581 120.400 0.151 0.000 2.428 166 D HA 0.447 5.086 4.640 -0.002 0.000 0.221 166 D C 0.318 176.821 176.300 0.339 0.000 1.123 166 D CA -0.687 53.440 54.000 0.212 0.000 0.869 166 D CB 0.478 41.200 40.800 -0.130 0.000 1.032 166 D HN 0.176 nan 8.370 nan 0.000 0.506 167 F N 2.069 122.141 119.950 0.204 0.000 2.710 167 F HA 0.031 4.556 4.527 -0.002 0.000 0.298 167 F C 1.462 177.326 175.800 0.108 0.000 1.137 167 F CA -0.405 57.666 58.000 0.119 0.000 1.444 167 F CB 0.098 39.133 39.000 0.059 0.000 1.111 167 F HN 0.330 nan 8.300 nan 0.000 0.580 168 N N 0.590 119.485 118.700 0.325 0.000 2.693 168 N HA -0.199 4.539 4.740 -0.002 0.000 0.249 168 N C -0.621 174.994 175.510 0.175 0.000 1.119 168 N CA 0.902 54.068 53.050 0.193 0.000 0.717 168 N CB -1.049 37.526 38.487 0.147 0.000 1.071 168 N HN 0.297 nan 8.380 nan 0.000 0.555 169 A N -0.256 122.735 122.820 0.284 0.000 2.408 169 A HA 0.522 4.840 4.320 -0.002 0.000 0.295 169 A C 0.133 177.948 177.584 0.385 0.000 1.040 169 A CA -0.741 51.459 52.037 0.271 0.000 0.707 169 A CB 1.516 20.643 19.000 0.211 0.000 1.235 169 A HN 0.066 nan 8.150 nan 0.000 0.418 170 E N 0.971 121.307 120.200 0.228 0.000 2.410 170 E HA 0.094 4.443 4.350 -0.002 0.000 0.255 170 E C 1.395 178.057 176.600 0.103 0.000 1.194 170 E CA 0.638 57.139 56.400 0.168 0.000 0.955 170 E CB 0.608 30.357 29.700 0.081 0.000 0.988 170 E HN 0.801 nan 8.360 nan 0.000 0.461 171 S N 0.200 115.874 115.700 -0.044 0.000 2.442 171 S HA -0.092 4.377 4.470 -0.002 0.000 0.236 171 S C 1.669 176.196 174.600 -0.122 0.000 1.007 171 S CA 0.908 58.929 58.200 -0.299 0.000 0.965 171 S CB -0.255 62.846 63.200 -0.165 0.000 0.773 171 S HN 0.624 nan 8.310 nan 0.000 0.504 172 G N 0.811 109.613 108.800 0.004 0.000 2.813 172 G HA2 0.126 4.085 3.960 -0.002 0.000 0.209 172 G HA3 0.126 4.085 3.960 -0.002 0.000 0.209 172 G C 0.389 175.337 174.900 0.080 0.000 1.150 172 G CA -0.385 44.737 45.100 0.037 0.000 0.785 172 G HN 0.534 nan 8.290 nan 0.000 0.535 173 E N 0.453 120.739 120.200 0.144 0.000 2.404 173 E HA 0.056 4.404 4.350 -0.002 0.000 0.261 173 E C 0.741 177.402 176.600 0.101 0.000 1.074 173 E CA -0.389 56.082 56.400 0.118 0.000 0.917 173 E CB 0.701 30.476 29.700 0.125 0.000 0.965 173 E HN 0.029 nan 8.360 nan 0.000 0.433 174 E N 1.281 121.513 120.200 0.053 0.000 2.160 174 E HA -0.162 4.186 4.350 -0.002 0.000 0.195 174 E C 1.845 178.454 176.600 0.014 0.000 0.991 174 E CA 0.644 57.069 56.400 0.041 0.000 0.810 174 E CB -0.143 29.583 29.700 0.043 0.000 0.742 174 E HN 0.360 nan 8.360 nan 0.000 0.466 175 V N 1.445 121.342 119.914 -0.028 0.000 2.392 175 V HA -0.258 3.860 4.120 -0.002 0.000 0.249 175 V C 2.103 178.104 176.094 -0.156 0.000 1.059 175 V CA 1.867 64.103 62.300 -0.106 0.000 1.051 175 V CB -0.385 31.345 31.823 -0.156 0.000 0.658 175 V HN 0.342 nan 8.190 nan 0.000 0.455 176 H N -0.838 118.212 119.070 -0.033 0.000 2.428 176 H HA -0.055 4.500 4.556 -0.002 0.000 0.296 176 H C 2.439 177.733 175.328 -0.056 0.000 1.062 176 H CA 1.618 57.613 56.048 -0.088 0.000 1.350 176 H CB -0.038 29.668 29.762 -0.094 0.000 1.403 176 H HN 0.487 nan 8.280 nan 0.000 0.533 177 Q N 0.525 120.377 119.800 0.088 0.000 2.124 177 Q HA -0.104 4.235 4.340 -0.002 0.000 0.202 177 Q C 2.581 178.599 176.000 0.029 0.000 0.977 177 Q CA 0.582 56.419 55.803 0.058 0.000 0.850 177 Q CB -0.595 28.173 28.738 0.051 0.000 0.901 177 Q HN 0.317 nan 8.270 nan 0.000 0.429 178 L N 0.135 121.360 121.223 0.004 0.000 2.027 178 L HA -0.112 4.227 4.340 -0.002 0.000 0.206 178 L C 2.212 179.080 176.870 -0.004 0.000 1.074 178 L CA 1.383 56.223 54.840 -0.000 0.000 0.745 178 L CB -0.706 41.344 42.059 -0.015 0.000 0.898 178 L HN -0.062 nan 8.230 nan 0.000 0.433 179 V N -0.330 119.540 119.914 -0.073 0.000 2.407 179 V HA -0.311 3.808 4.120 -0.002 0.000 0.248 179 V C 2.460 178.542 176.094 -0.020 0.000 1.055 179 V CA 1.946 64.165 62.300 -0.135 0.000 1.049 179 V CB -0.713 30.818 31.823 -0.488 0.000 0.662 179 V HN 0.579 nan 8.190 nan 0.000 0.455 180 Q N -0.665 119.128 119.800 -0.011 0.000 2.488 180 Q HA -0.091 4.248 4.340 -0.002 0.000 0.211 180 Q C 2.085 178.138 176.000 0.087 0.000 0.967 180 Q CA 0.429 56.288 55.803 0.093 0.000 0.926 180 Q CB -0.036 28.776 28.738 0.124 0.000 0.992 180 Q HN 0.503 nan 8.270 nan 0.000 0.506 181 K N 0.710 121.149 120.400 0.065 0.000 2.147 181 K HA -0.113 4.206 4.320 -0.002 0.000 0.205 181 K C 1.228 177.841 176.600 0.021 0.000 1.049 181 K CA 1.239 57.552 56.287 0.043 0.000 0.936 181 K CB 0.174 32.697 32.500 0.038 0.000 0.722 181 K HN 0.200 nan 8.250 nan 0.000 0.446 182 K N -1.621 118.799 120.400 0.034 0.000 2.464 182 K HA 0.199 4.518 4.320 -0.002 0.000 0.206 182 K C 0.038 176.460 176.600 -0.295 0.000 1.186 182 K CA -0.084 56.117 56.287 -0.143 0.000 0.990 182 K CB 0.791 33.152 32.500 -0.231 0.000 1.003 182 K HN -0.113 nan 8.250 nan 0.000 0.562 183 F N 1.299 121.274 119.950 0.042 0.000 2.579 183 F HA 0.386 4.912 4.527 -0.002 0.000 0.324 183 F C -0.095 175.843 175.800 0.230 0.000 1.058 183 F CA -0.953 57.130 58.000 0.138 0.000 0.944 183 F CB 1.720 40.794 39.000 0.124 0.000 1.245 183 F HN -0.310 nan 8.300 nan 0.000 0.477 184 Q N 0.625 120.721 119.800 0.492 0.000 2.342 184 Q HA 0.206 4.544 4.340 -0.002 0.000 0.267 184 Q C -1.481 174.718 176.000 0.333 0.000 1.038 184 Q CA -1.084 54.939 55.803 0.367 0.000 0.832 184 Q CB 2.286 31.147 28.738 0.204 0.000 1.323 184 Q HN 0.423 nan 8.270 nan 0.000 0.448 185 D N 1.025 121.488 120.400 0.104 0.000 2.346 185 D HA -0.022 4.617 4.640 -0.002 0.000 0.260 185 D C 0.951 177.165 176.300 -0.145 0.000 1.252 185 D CA 0.225 54.032 54.000 -0.323 0.000 0.895 185 D CB 1.010 41.609 40.800 -0.336 0.000 1.097 185 D HN 0.608 nan 8.370 nan 0.000 0.489 186 S N 3.831 119.447 115.700 -0.140 0.000 2.400 186 S HA -0.286 4.183 4.470 -0.002 0.000 0.232 186 S C 1.593 176.155 174.600 -0.064 0.000 1.025 186 S CA 1.280 59.444 58.200 -0.061 0.000 0.993 186 S CB -0.375 62.788 63.200 -0.062 0.000 0.808 186 S HN 0.700 nan 8.310 nan 0.000 0.478 187 K N 1.012 121.335 120.400 -0.129 0.000 2.439 187 K HA 0.116 4.434 4.320 -0.002 0.000 0.197 187 K C 0.926 177.458 176.600 -0.112 0.000 1.041 187 K CA 0.965 57.171 56.287 -0.135 0.000 0.970 187 K CB -0.266 32.022 32.500 -0.353 0.000 0.773 187 K HN 0.218 nan 8.250 nan 0.000 0.479 188 N N 0.595 119.244 118.700 -0.086 0.000 2.280 188 N HA 0.115 4.853 4.740 -0.002 0.000 0.192 188 N C 1.018 176.523 175.510 -0.007 0.000 1.109 188 N CA 0.335 53.356 53.050 -0.047 0.000 0.855 188 N CB 0.390 38.850 38.487 -0.044 0.000 0.974 188 N HN 0.238 nan 8.380 nan 0.000 0.482 189 L N -0.725 120.500 121.223 0.004 0.000 2.513 189 L HA 0.374 4.713 4.340 -0.002 0.000 0.222 189 L C 0.887 177.775 176.870 0.031 0.000 1.096 189 L CA 0.064 54.919 54.840 0.025 0.000 0.857 189 L CB 0.134 42.215 42.059 0.038 0.000 1.026 189 L HN 0.018 nan 8.230 nan 0.000 0.469 190 A N -0.970 121.870 122.820 0.033 0.000 3.136 190 A HA 0.454 4.772 4.320 -0.002 0.000 0.299 190 A C -0.486 177.131 177.584 0.054 0.000 1.197 190 A CA -0.199 51.861 52.037 0.039 0.000 0.640 190 A CB 0.565 19.587 19.000 0.038 0.000 1.440 190 A HN -0.125 nan 8.150 nan 0.000 0.614 191 T N -0.354 114.233 114.554 0.055 0.000 2.870 191 T HA 0.436 4.784 4.350 -0.002 0.000 0.300 191 T C -0.488 174.278 174.700 0.109 0.000 0.989 191 T CA 0.328 62.472 62.100 0.073 0.000 1.139 191 T CB -0.326 68.572 68.868 0.050 0.000 0.920 191 T HN 0.760 nan 8.240 nan 0.000 0.537 192 H N 3.635 122.722 119.070 0.029 0.000 2.481 192 H HA 0.470 5.024 4.556 -0.002 0.000 0.333 192 H C -1.565 173.812 175.328 0.081 0.000 1.066 192 H CA -0.760 55.302 56.048 0.022 0.000 1.209 192 H CB 0.684 30.426 29.762 -0.034 0.000 1.445 192 H HN 0.682 nan 8.280 nan 0.000 0.488 193 Y N 5.045 125.003 120.300 -0.570 0.000 2.342 193 Y HA 0.508 5.056 4.550 -0.002 0.000 0.334 193 Y C 0.541 176.140 175.900 -0.501 0.000 1.067 193 Y CA 0.607 58.492 58.100 -0.358 0.000 1.128 193 Y CB 0.754 39.083 38.460 -0.219 0.000 1.200 193 Y HN 1.067 nan 8.280 nan 0.000 0.464 194 G N 5.714 114.039 108.800 -0.791 0.000 2.660 194 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.247 194 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.247 194 G C -3.013 171.536 174.900 -0.585 0.000 1.328 194 G CA -0.806 43.839 45.100 -0.757 0.000 0.884 194 G HN 0.638 nan 8.290 nan 0.000 0.531 195 P HA 0.290 nan 4.420 nan 0.000 0.274 195 P C 0.588 177.738 177.300 -0.249 0.000 1.231 195 P CA -0.233 62.367 63.100 -0.832 0.000 0.790 195 P CB 0.862 31.720 31.700 -1.404 0.000 0.951 196 R N 1.063 121.450 120.500 -0.189 0.000 2.153 196 R HA 0.078 4.417 4.340 -0.002 0.000 0.218 196 R C 1.463 177.604 176.300 -0.264 0.000 1.072 196 R CA 0.810 56.740 56.100 -0.283 0.000 0.990 196 R CB -0.365 29.780 30.300 -0.259 0.000 0.889 196 R HN 0.579 nan 8.270 nan 0.000 0.452 197 G N -0.574 108.104 108.800 -0.204 0.000 2.504 197 G HA2 0.214 4.173 3.960 -0.002 0.000 0.288 197 G HA3 0.214 4.173 3.960 -0.002 0.000 0.288 197 G C 0.563 175.384 174.900 -0.131 0.000 1.182 197 G CA -0.160 44.838 45.100 -0.170 0.000 0.894 197 G HN 0.207 nan 8.290 nan 0.000 0.521 198 T N -2.633 111.847 114.554 -0.123 0.000 2.969 198 T HA 0.236 4.585 4.350 -0.002 0.000 0.258 198 T C 0.046 174.560 174.700 -0.310 0.000 0.962 198 T CA -0.202 61.842 62.100 -0.094 0.000 0.903 198 T CB 0.038 68.887 68.868 -0.032 0.000 1.177 198 T HN 0.252 nan 8.240 nan 0.000 0.511 199 F N 3.845 123.523 119.950 -0.454 0.000 2.388 199 F HA 0.553 5.079 4.527 -0.002 0.000 0.358 199 F C 0.577 176.073 175.800 -0.507 0.000 1.122 199 F CA -1.068 56.568 58.000 -0.608 0.000 1.056 199 F CB 1.952 40.615 39.000 -0.562 0.000 1.155 199 F HN -0.052 nan 8.300 nan 0.000 0.461 200 Q N 2.358 121.397 119.800 -1.269 0.000 2.189 200 Q HA 0.207 4.546 4.340 -0.002 0.000 0.223 200 Q C 0.376 175.903 176.000 -0.788 0.000 0.828 200 Q CA 0.126 55.425 55.803 -0.839 0.000 0.967 200 Q CB -0.191 28.151 28.738 -0.660 0.000 1.139 200 Q HN 0.682 nan 8.270 nan 0.000 0.497 201 N N 0.641 118.463 118.700 -1.464 0.000 2.747 201 N HA -0.264 4.474 4.740 -0.002 0.000 0.249 201 N C -0.865 174.539 175.510 -0.176 0.000 1.107 201 N CA 0.828 53.400 53.050 -0.795 0.000 0.707 201 N CB -1.842 36.452 38.487 -0.322 0.000 1.054 201 N HN 0.539 nan 8.380 nan 0.000 0.555 202 F N -3.922 115.965 119.950 -0.106 0.000 3.006 202 F HA -0.314 4.212 4.527 -0.002 0.000 0.289 202 F C 0.145 176.024 175.800 0.133 0.000 0.772 202 F CA 1.102 59.189 58.000 0.145 0.000 1.162 202 F CB -1.895 37.220 39.000 0.192 0.000 1.382 202 F HN 0.165 nan 8.300 nan 0.000 0.406 203 T N 0.122 114.826 114.554 0.250 0.000 2.811 203 T HA 0.102 4.450 4.350 -0.002 0.000 0.309 203 T C 0.578 175.463 174.700 0.309 0.000 1.005 203 T CA -0.336 61.884 62.100 0.200 0.000 0.955 203 T CB 0.665 69.596 68.868 0.105 0.000 0.970 203 T HN 0.258 nan 8.240 nan 0.000 0.496 204 Y N 4.060 124.371 120.300 0.019 0.000 2.256 204 Y HA -0.189 4.360 4.550 -0.003 0.000 0.288 204 Y C 2.404 178.362 175.900 0.096 0.000 1.155 204 Y CA 1.878 59.859 58.100 -0.199 0.000 1.203 204 Y CB -0.155 38.065 38.460 -0.400 0.000 0.980 204 Y HN 0.624 nan 8.280 nan 0.000 0.530 205 T N -2.222 112.363 114.554 0.052 0.000 3.206 205 T HA 0.126 4.475 4.350 -0.002 0.000 0.253 205 T C 0.370 175.104 174.700 0.057 0.000 1.042 205 T CA -0.453 61.637 62.100 -0.017 0.000 0.931 205 T CB -0.352 68.523 68.868 0.011 0.000 1.029 205 T HN 0.040 nan 8.240 nan 0.000 0.564 206 K N 3.384 123.867 120.400 0.138 0.000 2.453 206 K HA 0.205 4.523 4.320 -0.002 0.000 0.280 206 K C -2.636 174.073 176.600 0.180 0.000 1.045 206 K CA -1.587 54.781 56.287 0.135 0.000 1.059 206 K CB -0.255 32.318 32.500 0.122 0.000 0.901 206 K HN 0.103 nan 8.250 nan 0.000 0.475 207 P HA -0.060 nan 4.420 nan 0.000 0.265 207 P C -0.062 177.403 177.300 0.275 0.000 1.193 207 P CA -0.247 62.930 63.100 0.129 0.000 0.765 207 P CB 0.361 32.101 31.700 0.067 0.000 0.823 208 W N 2.713 124.018 121.300 0.008 0.000 2.350 208 W HA -0.105 4.554 4.660 -0.002 0.000 0.289 208 W C 2.245 178.766 176.519 0.004 0.000 1.215 208 W CA 1.294 58.647 57.345 0.013 0.000 1.236 208 W CB -1.866 27.592 29.460 -0.003 0.000 1.130 208 W HN 0.394 nan 8.180 nan 0.000 0.541 209 A N -0.158 122.791 122.820 0.215 0.000 2.125 209 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 209 A C 1.680 179.313 177.584 0.082 0.000 1.156 209 A CA 1.459 53.566 52.037 0.116 0.000 0.671 209 A CB -0.514 18.534 19.000 0.081 0.000 0.794 209 A HN 0.402 nan 8.150 nan 0.000 0.459 210 E N -0.688 119.568 120.200 0.092 0.000 2.474 210 E HA 0.224 4.573 4.350 -0.002 0.000 0.195 210 E C -0.417 176.213 176.600 0.049 0.000 1.039 210 E CA -0.449 55.990 56.400 0.064 0.000 0.881 210 E CB 0.112 29.849 29.700 0.062 0.000 0.970 210 E HN 0.553 nan 8.360 nan 0.000 0.486 211 L N 2.050 123.298 121.223 0.041 0.000 2.461 211 L HA 0.064 4.403 4.340 -0.002 0.000 0.272 211 L C 0.522 177.395 176.870 0.004 0.000 1.197 211 L CA 0.305 55.135 54.840 -0.017 0.000 0.836 211 L CB 0.398 42.415 42.059 -0.070 0.000 1.105 211 L HN 0.001 nan 8.230 nan 0.000 0.477 212 E N 1.885 122.111 120.200 0.045 0.000 2.283 212 E HA 0.093 4.441 4.350 -0.002 0.000 0.278 212 E C -0.508 176.081 176.600 -0.018 0.000 1.027 212 E CA -0.335 56.090 56.400 0.041 0.000 0.843 212 E CB 1.136 30.881 29.700 0.076 0.000 1.062 212 E HN 0.417 nan 8.360 nan 0.000 0.401 213 E N 4.519 124.695 120.200 -0.041 0.000 1.998 213 E HA 0.100 4.448 4.350 -0.002 0.000 0.257 213 E C 0.350 176.925 176.600 -0.043 0.000 1.038 213 E CA -0.011 56.311 56.400 -0.130 0.000 0.869 213 E CB -0.058 29.549 29.700 -0.155 0.000 1.135 213 E HN 0.601 nan 8.360 nan 0.000 0.430 214 I N -0.431 120.129 120.570 -0.017 0.000 4.403 214 I HA 0.353 4.521 4.170 -0.002 0.000 0.331 214 I C -0.130 176.164 176.117 0.296 0.000 1.327 214 I CA -0.460 60.974 61.300 0.223 0.000 1.175 214 I CB 0.585 38.668 38.000 0.139 0.000 1.165 214 I HN 0.038 nan 8.210 nan 0.000 0.413 215 D N 1.302 121.698 120.400 -0.007 0.000 2.163 215 D HA 0.462 5.101 4.640 -0.002 0.000 0.248 215 D C -1.413 174.673 176.300 -0.356 0.000 1.035 215 D CA 0.133 54.158 54.000 0.042 0.000 0.872 215 D CB 2.061 42.888 40.800 0.046 0.000 1.183 215 D HN 0.075 nan 8.370 nan 0.000 0.445 216 Y N -0.018 120.244 120.300 -0.063 0.000 2.562 216 Y HA 0.444 4.993 4.550 -0.002 0.000 0.345 216 Y C -0.162 175.651 175.900 -0.146 0.000 1.045 216 Y CA -0.937 57.002 58.100 -0.268 0.000 1.028 216 Y CB 2.068 40.136 38.460 -0.653 0.000 1.297 216 Y HN 0.131 nan 8.280 nan 0.000 0.463 217 I N 3.199 123.711 120.570 -0.097 0.000 2.437 217 I HA 0.263 4.432 4.170 -0.002 0.000 0.279 217 I C -1.376 174.684 176.117 -0.095 0.000 1.028 217 I CA -0.570 60.697 61.300 -0.055 0.000 1.142 217 I CB 0.690 38.624 38.000 -0.109 0.000 1.266 217 I HN 0.490 nan 8.210 nan 0.000 0.461 218 Y N 5.444 125.776 120.300 0.054 0.000 2.334 218 Y HA 0.555 5.104 4.550 -0.002 0.000 0.328 218 Y C 0.251 176.293 175.900 0.238 0.000 1.130 218 Y CA -0.610 57.554 58.100 0.107 0.000 1.163 218 Y CB 1.880 40.338 38.460 -0.004 0.000 1.207 218 Y HN 0.299 nan 8.280 nan 0.000 0.471 219 V N 0.963 121.201 119.914 0.539 0.000 2.823 219 V HA 0.699 4.818 4.120 -0.002 0.000 0.312 219 V C -1.115 175.319 176.094 0.567 0.000 1.072 219 V CA -1.277 61.340 62.300 0.528 0.000 0.937 219 V CB 1.946 33.958 31.823 0.315 0.000 1.013 219 V HN 0.761 nan 8.190 nan 0.000 0.430 220 K N 2.568 123.283 120.400 0.525 0.000 2.578 220 K HA 0.620 4.939 4.320 -0.002 0.000 0.250 220 K C 0.317 177.008 176.600 0.152 0.000 0.955 220 K CA 0.114 56.480 56.287 0.133 0.000 0.825 220 K CB 1.296 33.584 32.500 -0.354 0.000 1.151 220 K HN 2.143 nan 8.250 nan 0.000 0.432 221 G N 3.583 112.397 108.800 0.022 0.000 2.142 221 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.225 221 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.225 221 G C -1.194 173.474 174.900 -0.385 0.000 1.015 221 G CA 0.062 45.050 45.100 -0.187 0.000 0.716 221 G HN 0.538 nan 8.290 nan 0.000 0.508 222 W N -0.456 120.861 121.300 0.028 0.000 2.915 222 W HA 0.652 5.311 4.660 -0.002 0.000 0.337 222 W C 0.152 176.679 176.519 0.013 0.000 1.102 222 W CA -1.047 56.306 57.345 0.014 0.000 1.224 222 W CB 1.334 30.802 29.460 0.013 0.000 1.416 222 W HN 0.204 nan 8.180 nan 0.000 0.503 223 Q N 1.958 121.907 119.800 0.249 0.000 2.279 223 Q HA 0.463 4.802 4.340 -0.002 0.000 0.256 223 Q C -1.011 175.087 176.000 0.163 0.000 0.937 223 Q CA -0.220 55.679 55.803 0.160 0.000 0.933 223 Q CB 1.205 30.005 28.738 0.103 0.000 1.189 223 Q HN 0.434 nan 8.270 nan 0.000 0.417 224 V N 4.927 124.908 119.914 0.112 0.000 2.407 224 V HA 0.064 4.182 4.120 -0.002 0.000 0.278 224 V C 0.210 176.333 176.094 0.049 0.000 1.037 224 V CA -0.282 62.059 62.300 0.069 0.000 0.900 224 V CB 1.467 33.322 31.823 0.052 0.000 0.983 224 V HN 0.898 nan 8.190 nan 0.000 0.459 225 Q N 2.119 121.940 119.800 0.035 0.000 2.373 225 Q HA 0.221 4.559 4.340 -0.002 0.000 0.210 225 Q C 0.480 176.492 176.000 0.020 0.000 0.913 225 Q CA 0.447 56.267 55.803 0.028 0.000 0.911 225 Q CB 0.514 29.266 28.738 0.024 0.000 1.040 225 Q HN 0.824 nan 8.270 nan 0.000 0.521 226 Q N -1.301 118.509 119.800 0.016 0.000 2.736 226 Q HA 0.385 4.724 4.340 -0.002 0.000 0.273 226 Q C -1.644 174.365 176.000 0.014 0.000 0.948 226 Q CA -0.301 55.512 55.803 0.016 0.000 0.854 226 Q CB 1.086 29.824 28.738 0.000 0.000 1.569 226 Q HN 0.113 nan 8.270 nan 0.000 0.405 227 T N -0.326 114.248 114.554 0.032 0.000 2.883 227 T HA 1.030 5.378 4.350 -0.002 0.000 0.296 227 T C -1.007 173.632 174.700 -0.102 0.000 1.117 227 T CA -0.297 61.826 62.100 0.038 0.000 1.006 227 T CB 1.763 70.734 68.868 0.171 0.000 1.191 227 T HN 1.202 nan 8.240 nan 0.000 0.508 228 A N 0.819 123.545 122.820 -0.156 0.000 2.589 228 A HA 0.755 5.073 4.320 -0.002 0.000 0.296 228 A C -0.622 176.822 177.584 -0.233 0.000 1.062 228 A CA -0.889 50.943 52.037 -0.343 0.000 0.686 228 A CB 1.627 20.585 19.000 -0.070 0.000 1.282 228 A HN 0.823 nan 8.150 nan 0.000 0.404 229 S N 1.069 116.570 115.700 -0.332 0.000 2.442 229 S HA 0.593 5.061 4.470 -0.002 0.000 0.297 229 S C -0.485 173.878 174.600 -0.395 0.000 1.131 229 S CA -0.385 57.660 58.200 -0.258 0.000 1.092 229 S CB 0.490 63.551 63.200 -0.231 0.000 0.998 229 S HN 0.501 nan 8.310 nan 0.000 0.478 230 L N 3.350 124.373 121.223 -0.333 0.000 2.257 230 L HA 0.366 4.705 4.340 -0.002 0.000 0.290 230 L C 1.243 177.826 176.870 -0.477 0.000 1.044 230 L CA -0.493 54.159 54.840 -0.314 0.000 0.810 230 L CB 0.914 42.817 42.059 -0.259 0.000 1.193 230 L HN 0.757 nan 8.230 nan 0.000 0.425 231 T N -2.916 111.336 114.554 -0.503 0.000 3.244 231 T HA 0.110 4.459 4.350 -0.002 0.000 0.254 231 T C 0.265 175.007 174.700 0.069 0.000 1.024 231 T CA -0.753 60.994 62.100 -0.589 0.000 0.920 231 T CB -0.677 67.885 68.868 -0.510 0.000 1.042 231 T HN 0.405 nan 8.240 nan 0.000 0.572 232 D N 3.193 123.681 120.400 0.146 0.000 2.571 232 D HA 0.250 4.888 4.640 -0.002 0.000 0.231 232 D C 0.506 177.092 176.300 0.475 0.000 1.133 232 D CA 0.618 54.790 54.000 0.287 0.000 0.862 232 D CB 0.576 41.549 40.800 0.288 0.000 1.179 232 D HN 0.606 nan 8.370 nan 0.000 0.474 233 S N 0.903 116.847 115.700 0.406 0.000 2.671 233 S HA 0.702 5.171 4.470 -0.002 0.000 0.299 233 S C -0.745 173.983 174.600 0.214 0.000 1.116 233 S CA -1.075 57.367 58.200 0.404 0.000 0.912 233 S CB 1.704 65.113 63.200 0.348 0.000 1.130 233 S HN 0.337 nan 8.310 nan 0.000 0.501 234 I N 1.435 122.089 120.570 0.140 0.000 2.521 234 I HA 0.451 4.620 4.170 -0.002 0.000 0.277 234 I C -0.557 175.511 176.117 -0.082 0.000 1.054 234 I CA -0.068 61.280 61.300 0.080 0.000 1.117 234 I CB 0.436 38.562 38.000 0.211 0.000 1.217 234 I HN 0.876 nan 8.210 nan 0.000 0.469 235 D N 6.070 126.392 120.400 -0.130 0.000 2.740 235 D HA -0.179 4.460 4.640 -0.002 0.000 0.231 235 D C 1.122 177.173 176.300 -0.416 0.000 1.194 235 D CA 1.860 55.728 54.000 -0.221 0.000 0.673 235 D CB -0.943 39.761 40.800 -0.159 0.000 0.995 235 D HN 1.379 nan 8.370 nan 0.000 0.411 236 G N 0.149 108.536 108.800 -0.689 0.000 2.157 236 G HA2 -0.317 3.641 3.960 -0.002 0.000 0.248 236 G HA3 -0.317 3.641 3.960 -0.002 0.000 0.248 236 G C 0.428 174.663 174.900 -1.107 0.000 0.979 236 G CA 0.474 44.844 45.100 -1.217 0.000 0.650 236 G HN 0.682 nan 8.290 nan 0.000 0.529 237 R N -1.379 118.674 120.500 -0.745 0.000 2.867 237 R HA 0.719 5.057 4.340 -0.002 0.000 0.268 237 R C -1.059 175.161 176.300 -0.134 0.000 1.014 237 R CA -0.914 54.875 56.100 -0.518 0.000 0.946 237 R CB 1.038 30.860 30.300 -0.797 0.000 1.208 237 R HN 0.017 nan 8.270 nan 0.000 0.477 238 F N 0.926 121.136 119.950 0.433 0.000 2.425 238 F HA 0.370 4.896 4.527 -0.002 0.000 0.331 238 F C -1.413 174.858 175.800 0.784 0.000 1.085 238 F CA -2.545 55.801 58.000 0.577 0.000 1.028 238 F CB 1.128 40.442 39.000 0.523 0.000 1.177 238 F HN 0.315 nan 8.300 nan 0.000 0.487 239 P HA -0.045 nan 4.420 nan 0.000 0.221 239 P C 0.059 177.702 177.300 0.571 0.000 1.150 239 P CA 0.989 64.450 63.100 0.602 0.000 0.800 239 P CB 0.422 32.405 31.700 0.470 0.000 0.787 240 S N -1.009 115.068 115.700 0.630 0.000 2.667 240 S HA 0.295 4.763 4.470 -0.002 0.000 0.292 240 S C -0.102 174.471 174.600 -0.045 0.000 1.126 240 S CA -0.629 57.788 58.200 0.361 0.000 0.881 240 S CB 0.754 64.054 63.200 0.166 0.000 1.132 240 S HN -0.100 nan 8.310 nan 0.000 0.492 241 D N 0.132 120.082 120.400 -0.749 0.000 2.349 241 D HA 0.058 4.697 4.640 -0.002 0.000 0.224 241 D C 0.254 176.200 176.300 -0.591 0.000 1.029 241 D CA 0.621 54.041 54.000 -0.966 0.000 0.879 241 D CB -0.379 39.706 40.800 -1.192 0.000 0.906 241 D HN 0.536 nan 8.370 nan 0.000 0.528 242 H N -0.645 118.260 119.070 -0.275 0.000 2.573 242 H HA 0.294 4.848 4.556 -0.002 0.000 0.351 242 H C -0.431 174.821 175.328 -0.126 0.000 1.163 242 H CA -0.897 55.038 56.048 -0.188 0.000 1.205 242 H CB 1.190 30.983 29.762 0.052 0.000 1.605 242 H HN -0.136 nan 8.280 nan 0.000 0.525 243 F N 1.581 121.527 119.950 -0.007 0.000 2.389 243 F HA 0.222 4.747 4.527 -0.003 0.000 0.337 243 F C -1.781 173.962 175.800 -0.095 0.000 1.112 243 F CA -2.797 55.130 58.000 -0.121 0.000 1.192 243 F CB -0.024 38.808 39.000 -0.280 0.000 1.185 243 F HN 0.292 nan 8.300 nan 0.000 0.552 244 P HA 0.120 nan 4.420 nan 0.000 0.269 244 P C -0.939 176.248 177.300 -0.190 0.000 1.209 244 P CA -0.125 62.751 63.100 -0.373 0.000 0.776 244 P CB 0.628 31.926 31.700 -0.669 0.000 0.876 245 L N 2.603 123.705 121.223 -0.201 0.000 2.333 245 L HA 0.481 4.820 4.340 -0.002 0.000 0.280 245 L C -0.203 176.507 176.870 -0.266 0.000 1.004 245 L CA -0.468 54.266 54.840 -0.176 0.000 0.820 245 L CB 1.115 43.092 42.059 -0.137 0.000 1.247 245 L HN 0.473 nan 8.230 nan 0.000 0.416 246 E N 4.406 124.481 120.200 -0.209 0.000 2.320 246 E HA 0.941 5.289 4.350 -0.002 0.000 0.264 246 E C -1.603 174.916 176.600 -0.136 0.000 0.923 246 E CA -1.213 55.042 56.400 -0.241 0.000 0.796 246 E CB 2.091 31.719 29.700 -0.119 0.000 1.262 246 E HN 0.741 nan 8.360 nan 0.000 0.428 247 A N 1.241 123.976 122.820 -0.143 0.000 2.539 247 A HA 0.487 4.805 4.320 -0.002 0.000 0.296 247 A C -1.339 176.200 177.584 -0.075 0.000 1.073 247 A CA -0.758 51.221 52.037 -0.097 0.000 0.700 247 A CB 1.887 20.809 19.000 -0.131 0.000 1.296 247 A HN 0.716 nan 8.150 nan 0.000 0.405 248 E N 0.816 120.991 120.200 -0.042 0.000 2.133 248 E HA 0.564 4.913 4.350 -0.002 0.000 0.274 248 E C -0.866 175.712 176.600 -0.038 0.000 0.930 248 E CA -0.562 55.822 56.400 -0.028 0.000 0.770 248 E CB 1.339 31.041 29.700 0.003 0.000 1.104 248 E HN 0.792 nan 8.360 nan 0.000 0.403 249 V N 0.438 120.314 119.914 -0.063 0.000 3.001 249 V HA 0.994 5.112 4.120 -0.002 0.000 0.314 249 V C -0.843 175.320 176.094 0.115 0.000 1.099 249 V CA -0.856 61.437 62.300 -0.012 0.000 0.989 249 V CB 1.605 33.288 31.823 -0.234 0.000 1.040 249 V HN 0.702 nan 8.190 nan 0.000 0.434 250 A N 1.219 124.197 122.820 0.263 0.000 2.422 250 A HA 0.914 5.232 4.320 -0.002 0.000 0.302 250 A C 0.176 177.937 177.584 0.296 0.000 1.041 250 A CA -0.166 52.020 52.037 0.248 0.000 0.708 250 A CB 1.263 20.338 19.000 0.125 0.000 1.257 250 A HN 2.035 nan 8.150 nan 0.000 0.414 251 G N 0.831 109.716 108.800 0.141 0.000 2.554 251 G HA2 0.448 4.406 3.960 -0.002 0.000 0.238 251 G HA3 0.448 4.406 3.960 -0.002 0.000 0.238 251 G C -0.029 174.785 174.900 -0.144 0.000 1.259 251 G CA -0.144 44.816 45.100 -0.234 0.000 0.843 251 G HN 0.802 nan 8.290 nan 0.000 0.582 252 E N 0.000 120.063 120.200 -0.228 0.000 2.725 252 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 252 E CA 0.000 56.325 56.400 -0.124 0.000 0.976 252 E CB 0.000 29.625 29.700 -0.126 0.000 0.812 252 E HN 0.000 nan 8.360 nan 0.000 0.440