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 3nh1_1_A DATA FIRST_RESID 4 DATA SEQUENCE NAQLTGLCDR FRGFYPVVID VETAGFNAKT DALLEIAAIT LKMDEQGWLM DATA SEQUENCE PDTTLHFHVE PFVGANLQPE ALAFNGIDPN DPDRGAVSEY EALHEIFKVV DATA SEQUENCE RKGIKASGCN RAIMVAHNAN FDHSFMMAAA ERASLKRNPF HPFATFDTAA DATA SEQUENCE LAGLALGQTV LSKACQTAGM DFDSTQAHSA LYDTERTAVL FCEIVNRWKR DATA SEQUENCE LGGWPLSAA 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.531 175.510 0.034 0.000 1.280 4 N CA 0.000 53.066 53.050 0.027 0.000 0.885 4 N CB 0.000 38.504 38.487 0.028 0.000 1.341 5 A N 1.241 124.085 122.820 0.040 0.000 2.024 5 A HA -0.140 4.178 4.320 -0.004 0.000 0.220 5 A C 1.880 179.496 177.584 0.054 0.000 1.164 5 A CA 1.560 53.630 52.037 0.056 0.000 0.643 5 A CB -0.619 18.420 19.000 0.064 0.000 0.806 5 A HN 0.478 nan 8.150 nan 0.000 0.451 6 Q N -1.173 118.649 119.800 0.037 0.000 2.436 6 Q HA 0.028 4.366 4.340 -0.004 0.000 0.209 6 Q C 0.478 176.497 176.000 0.031 0.000 0.965 6 Q CA 0.393 56.216 55.803 0.033 0.000 0.910 6 Q CB -0.087 28.663 28.738 0.020 0.000 0.980 6 Q HN 0.460 nan 8.270 nan 0.000 0.491 7 L N 0.382 121.624 121.223 0.030 0.000 2.653 7 L HA 0.048 4.385 4.340 -0.004 0.000 0.231 7 L C 1.701 178.586 176.870 0.025 0.000 1.153 7 L CA 1.009 55.863 54.840 0.023 0.000 0.933 7 L CB 0.015 42.085 42.059 0.018 0.000 1.175 7 L HN 0.212 nan 8.230 nan 0.000 0.473 8 T N -5.931 108.646 114.554 0.037 0.000 3.014 8 T HA 0.324 4.672 4.350 -0.004 0.000 0.250 8 T C 1.536 176.257 174.700 0.035 0.000 1.060 8 T CA 0.528 62.650 62.100 0.037 0.000 1.040 8 T CB 0.494 69.396 68.868 0.057 0.000 0.971 8 T HN 0.258 nan 8.240 nan 0.000 0.497 9 G N 1.239 110.066 108.800 0.045 0.000 2.176 9 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.253 9 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.253 9 G C 0.638 175.572 174.900 0.057 0.000 0.979 9 G CA 0.395 45.523 45.100 0.047 0.000 0.641 9 G HN 0.561 nan 8.290 nan 0.000 0.530 10 L N 1.516 122.790 121.223 0.084 0.000 2.081 10 L HA -0.097 4.241 4.340 -0.004 0.000 0.212 10 L C 3.062 180.023 176.870 0.151 0.000 1.080 10 L CA 3.338 58.254 54.840 0.126 0.000 0.754 10 L CB -0.759 41.411 42.059 0.185 0.000 0.893 10 L HN 1.039 nan 8.230 nan 0.000 0.433 11 C N -2.606 116.779 119.300 0.142 0.000 2.500 11 C HA 0.081 4.539 4.460 -0.004 0.000 0.273 11 C C 1.848 176.902 174.990 0.106 0.000 1.428 11 C CA 0.139 59.245 59.018 0.146 0.000 1.766 11 C CB -1.234 26.576 27.740 0.117 0.000 1.817 11 C HN 0.517 nan 8.230 nan 0.000 0.543 12 D N 0.544 120.990 120.400 0.077 0.000 2.355 12 D HA 0.027 4.665 4.640 -0.004 0.000 0.206 12 D C 2.304 178.638 176.300 0.056 0.000 1.010 12 D CA 0.506 54.553 54.000 0.080 0.000 0.875 12 D CB -0.302 40.553 40.800 0.092 0.000 0.966 12 D HN 0.397 nan 8.370 nan 0.000 0.512 13 R N 0.224 120.660 120.500 -0.107 0.000 2.075 13 R HA 0.022 4.360 4.340 -0.004 0.000 0.232 13 R C 0.519 176.369 176.300 -0.750 0.000 1.126 13 R CA 1.035 56.796 56.100 -0.565 0.000 0.963 13 R CB -0.386 29.376 30.300 -0.896 0.000 0.858 13 R HN 0.074 nan 8.270 nan 0.000 0.435 14 F N 1.289 121.258 119.950 0.032 0.000 2.831 14 F HA 0.259 4.783 4.527 -0.004 0.000 0.355 14 F C -0.096 175.664 175.800 -0.067 0.000 1.341 14 F CA -0.828 57.209 58.000 0.062 0.000 1.201 14 F CB 0.467 39.635 39.000 0.280 0.000 1.058 14 F HN -0.059 nan 8.300 nan 0.000 0.514 15 R N -0.720 119.799 120.500 0.031 0.000 3.387 15 R HA -0.222 4.116 4.340 -0.004 0.000 0.254 15 R C 0.711 176.950 176.300 -0.102 0.000 1.006 15 R CA 0.736 56.791 56.100 -0.075 0.000 0.677 15 R CB -2.920 27.282 30.300 -0.164 0.000 1.063 15 R HN 0.922 nan 8.270 nan 0.000 0.453 16 G N -3.146 105.690 108.800 0.061 0.000 2.176 16 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.253 16 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.253 16 G C -0.065 175.036 174.900 0.336 0.000 0.979 16 G CA 0.018 45.209 45.100 0.151 0.000 0.641 16 G HN 0.352 nan 8.290 nan 0.000 0.530 17 F N 0.263 120.309 119.950 0.159 0.000 2.412 17 F HA 0.568 5.093 4.527 -0.004 0.000 0.348 17 F C 0.481 176.380 175.800 0.166 0.000 1.102 17 F CA -2.102 55.955 58.000 0.095 0.000 1.196 17 F CB 0.640 39.622 39.000 -0.029 0.000 1.144 17 F HN 0.111 nan 8.300 nan 0.000 0.541 18 Y N 6.225 126.593 120.300 0.113 0.000 2.434 18 Y HA 0.381 4.929 4.550 -0.004 0.000 0.341 18 Y C -2.389 173.476 175.900 -0.057 0.000 0.965 18 Y CA -3.247 54.877 58.100 0.040 0.000 1.205 18 Y CB 0.662 39.094 38.460 -0.046 0.000 1.121 18 Y HN 0.278 nan 8.280 nan 0.000 0.507 19 P HA 0.163 nan 4.420 nan 0.000 0.281 19 P C -1.240 175.841 177.300 -0.366 0.000 1.252 19 P CA 0.049 62.958 63.100 -0.319 0.000 0.778 19 P CB 1.851 33.410 31.700 -0.235 0.000 0.895 20 V N 4.632 124.422 119.914 -0.207 0.000 2.482 20 V HA 0.172 4.290 4.120 -0.004 0.000 0.295 20 V C 0.320 176.411 176.094 -0.004 0.000 1.026 20 V CA -0.899 61.368 62.300 -0.054 0.000 0.856 20 V CB 2.131 34.051 31.823 0.161 0.000 1.001 20 V HN 0.258 nan 8.190 nan 0.000 0.424 21 V N 6.076 125.965 119.914 -0.041 0.000 2.488 21 V HA 0.406 4.524 4.120 -0.004 0.000 0.277 21 V C -0.007 176.101 176.094 0.024 0.000 1.046 21 V CA -0.088 62.189 62.300 -0.039 0.000 0.986 21 V CB 1.048 32.848 31.823 -0.038 0.000 0.989 21 V HN 0.567 nan 8.190 nan 0.000 0.475 22 I N 3.903 124.486 120.570 0.021 0.000 2.533 22 I HA 0.504 4.672 4.170 -0.004 0.000 0.290 22 I C -0.675 175.473 176.117 0.051 0.000 1.056 22 I CA -0.407 60.912 61.300 0.031 0.000 1.057 22 I CB 1.955 39.944 38.000 -0.019 0.000 1.240 22 I HN 0.727 nan 8.210 nan 0.000 0.423 23 D N 4.505 124.939 120.400 0.056 0.000 2.738 23 D HA 0.667 5.305 4.640 -0.004 0.000 0.237 23 D C -1.547 174.803 176.300 0.084 0.000 1.123 23 D CA -0.289 53.763 54.000 0.087 0.000 0.856 23 D CB 2.448 43.294 40.800 0.077 0.000 1.552 23 D HN 0.165 nan 8.370 nan 0.000 0.480 24 V N 2.841 122.822 119.914 0.112 0.000 2.735 24 V HA 0.490 4.608 4.120 -0.004 0.000 0.310 24 V C -0.690 175.454 176.094 0.083 0.000 1.061 24 V CA -0.726 61.612 62.300 0.064 0.000 0.913 24 V CB 2.006 33.823 31.823 -0.009 0.000 1.005 24 V HN 0.567 nan 8.190 nan 0.000 0.428 25 E N 2.215 122.440 120.200 0.043 0.000 2.195 25 E HA 0.697 5.045 4.350 -0.004 0.000 0.271 25 E C -0.389 176.181 176.600 -0.050 0.000 0.923 25 E CA -0.366 56.062 56.400 0.047 0.000 0.790 25 E CB 2.289 32.041 29.700 0.086 0.000 1.155 25 E HN 0.880 nan 8.360 nan 0.000 0.402 26 T N -2.831 111.675 114.554 -0.080 0.000 2.865 26 T HA 0.660 5.008 4.350 -0.004 0.000 0.294 26 T C -0.010 174.649 174.700 -0.067 0.000 1.119 26 T CA -0.736 61.264 62.100 -0.167 0.000 1.007 26 T CB 1.614 70.162 68.868 -0.532 0.000 1.225 26 T HN 0.264 nan 8.240 nan 0.000 0.515 27 A N 0.072 122.879 122.820 -0.022 0.000 2.532 27 A HA 0.782 5.100 4.320 -0.004 0.000 0.273 27 A C 0.999 178.563 177.584 -0.033 0.000 1.342 27 A CA 0.275 52.299 52.037 -0.022 0.000 0.929 27 A CB -1.171 17.822 19.000 -0.012 0.000 1.051 27 A HN 1.825 nan 8.150 nan 0.000 0.521 28 G N -2.229 106.529 108.800 -0.070 0.000 2.341 28 G HA2 0.302 4.260 3.960 -0.004 0.000 0.293 28 G HA3 0.302 4.260 3.960 -0.004 0.000 0.293 28 G C -0.431 174.479 174.900 0.017 0.000 1.298 28 G CA -0.687 44.337 45.100 -0.126 0.000 0.868 28 G HN 0.044 nan 8.290 nan 0.000 0.540 29 F N 0.703 120.846 119.950 0.321 0.000 2.765 29 F HA 0.358 4.883 4.527 -0.003 0.000 0.302 29 F C 1.279 177.318 175.800 0.398 0.000 1.111 29 F CA -0.417 57.856 58.000 0.454 0.000 1.359 29 F CB 0.495 39.659 39.000 0.274 0.000 1.097 29 F HN 0.279 nan 8.300 nan 0.000 0.577 30 N N 0.724 119.666 118.700 0.403 0.000 2.501 30 N HA 0.303 5.041 4.740 -0.004 0.000 0.245 30 N C 0.865 176.244 175.510 -0.219 0.000 0.974 30 N CA 0.185 53.302 53.050 0.113 0.000 0.941 30 N CB 1.539 40.093 38.487 0.112 0.000 1.122 30 N HN 0.072 nan 8.380 nan 0.000 0.507 31 A N 3.952 126.344 122.820 -0.713 0.000 2.125 31 A HA -0.097 4.221 4.320 -0.004 0.000 0.219 31 A C 1.827 179.068 177.584 -0.572 0.000 1.156 31 A CA 1.301 52.525 52.037 -1.355 0.000 0.671 31 A CB 0.010 18.284 19.000 -1.210 0.000 0.794 31 A HN 0.710 nan 8.150 nan 0.000 0.459 32 K N -1.260 118.966 120.400 -0.290 0.000 2.211 32 K HA -0.021 4.297 4.320 -0.004 0.000 0.201 32 K C 1.964 178.561 176.600 -0.006 0.000 1.052 32 K CA 1.453 57.639 56.287 -0.169 0.000 0.973 32 K CB 0.069 32.499 32.500 -0.118 0.000 0.766 32 K HN 0.642 nan 8.250 nan 0.000 0.466 33 T N -1.857 112.746 114.554 0.083 0.000 2.969 33 T HA 0.092 4.440 4.350 -0.004 0.000 0.250 33 T C 0.334 175.194 174.700 0.266 0.000 1.021 33 T CA -0.280 61.946 62.100 0.210 0.000 1.003 33 T CB 0.219 69.155 68.868 0.113 0.000 1.040 33 T HN -0.197 nan 8.240 nan 0.000 0.492 34 D N 2.168 122.717 120.400 0.248 0.000 2.175 34 D HA 0.624 5.262 4.640 -0.004 0.000 0.248 34 D C -0.059 176.442 176.300 0.336 0.000 1.047 34 D CA -0.331 53.811 54.000 0.237 0.000 0.883 34 D CB 1.685 42.649 40.800 0.272 0.000 1.180 34 D HN 0.489 nan 8.370 nan 0.000 0.438 35 A N 1.607 124.491 122.820 0.106 0.000 2.511 35 A HA 0.199 4.517 4.320 -0.004 0.000 0.242 35 A C -0.088 177.629 177.584 0.221 0.000 1.069 35 A CA -0.201 51.876 52.037 0.066 0.000 0.763 35 A CB 0.051 19.001 19.000 -0.083 0.000 1.001 35 A HN 0.479 nan 8.150 nan 0.000 0.498 36 L N 3.210 124.605 121.223 0.287 0.000 2.281 36 L HA 0.432 4.770 4.340 -0.004 0.000 0.285 36 L C 0.279 177.208 176.870 0.099 0.000 1.074 36 L CA 0.297 55.248 54.840 0.185 0.000 0.817 36 L CB 0.458 42.664 42.059 0.245 0.000 1.168 36 L HN 0.708 nan 8.230 nan 0.000 0.434 37 L N 3.405 124.657 121.223 0.048 0.000 2.575 37 L HA 0.452 4.790 4.340 -0.004 0.000 0.228 37 L C 0.367 177.286 176.870 0.082 0.000 1.075 37 L CA 0.050 54.927 54.840 0.062 0.000 0.867 37 L CB 0.329 42.418 42.059 0.050 0.000 1.097 37 L HN 0.735 nan 8.230 nan 0.000 0.485 38 E N 0.109 120.347 120.200 0.063 0.000 2.388 38 E HA 0.449 4.796 4.350 -0.004 0.000 0.282 38 E C -1.807 174.834 176.600 0.068 0.000 1.026 38 E CA -0.476 55.958 56.400 0.057 0.000 0.820 38 E CB 2.892 32.639 29.700 0.078 0.000 1.226 38 E HN -0.007 nan 8.360 nan 0.000 0.432 39 I N 2.276 122.907 120.570 0.102 0.000 2.722 39 I HA 0.761 4.928 4.170 -0.004 0.000 0.292 39 I C -1.911 174.318 176.117 0.187 0.000 1.267 39 I CA -0.409 60.963 61.300 0.120 0.000 1.036 39 I CB 1.631 39.688 38.000 0.095 0.000 1.281 39 I HN 0.650 nan 8.210 nan 0.000 0.423 40 A N 5.500 128.389 122.820 0.114 0.000 2.401 40 A HA 0.988 5.306 4.320 -0.004 0.000 0.310 40 A C -1.275 176.354 177.584 0.075 0.000 1.075 40 A CA -0.326 51.759 52.037 0.079 0.000 0.746 40 A CB 1.777 20.722 19.000 -0.091 0.000 1.277 40 A HN 1.023 nan 8.150 nan 0.000 0.425 41 A N 1.305 124.180 122.820 0.092 0.000 2.393 41 A HA 0.783 5.101 4.320 -0.004 0.000 0.306 41 A C -1.051 176.581 177.584 0.080 0.000 1.050 41 A CA -0.322 51.782 52.037 0.111 0.000 0.724 41 A CB 0.826 19.939 19.000 0.190 0.000 1.248 41 A HN 0.754 nan 8.150 nan 0.000 0.424 42 I N 2.505 123.112 120.570 0.062 0.000 2.468 42 I HA 0.313 4.481 4.170 -0.004 0.000 0.285 42 I C 0.585 176.721 176.117 0.032 0.000 1.039 42 I CA -0.431 60.895 61.300 0.043 0.000 1.074 42 I CB 2.411 40.422 38.000 0.018 0.000 1.228 42 I HN 0.824 nan 8.210 nan 0.000 0.436 43 T N 4.863 119.443 114.554 0.044 0.000 2.849 43 T HA 0.707 5.055 4.350 -0.004 0.000 0.284 43 T C -0.231 174.450 174.700 -0.032 0.000 1.004 43 T CA -0.548 61.539 62.100 -0.022 0.000 1.021 43 T CB 1.279 70.207 68.868 0.101 0.000 1.013 43 T HN 0.347 nan 8.240 nan 0.000 0.527 44 L N 0.951 122.101 121.223 -0.122 0.000 2.301 44 L HA 0.745 5.083 4.340 -0.004 0.000 0.264 44 L C 0.008 176.899 176.870 0.035 0.000 1.016 44 L CA -1.328 53.509 54.840 -0.004 0.000 0.821 44 L CB 2.059 44.153 42.059 0.058 0.000 1.346 44 L HN 0.917 nan 8.230 nan 0.000 0.429 45 K N 0.594 121.053 120.400 0.098 0.000 2.495 45 K HA 0.676 4.994 4.320 -0.004 0.000 0.268 45 K C -1.531 175.146 176.600 0.129 0.000 1.008 45 K CA -0.901 55.459 56.287 0.122 0.000 0.882 45 K CB 2.601 35.171 32.500 0.118 0.000 1.443 45 K HN 0.443 nan 8.250 nan 0.000 0.447 46 M N 2.874 122.545 119.600 0.118 0.000 2.294 46 M HA 0.166 4.644 4.480 -0.004 0.000 0.335 46 M C -0.879 175.475 176.300 0.090 0.000 1.079 46 M CA -0.657 54.705 55.300 0.103 0.000 0.982 46 M CB 1.632 34.275 32.600 0.071 0.000 1.651 46 M HN 0.879 nan 8.290 nan 0.000 0.437 47 D N 2.246 122.711 120.400 0.108 0.000 2.398 47 D HA 0.035 4.672 4.640 -0.004 0.000 0.264 47 D C 0.577 176.903 176.300 0.043 0.000 1.263 47 D CA -0.100 53.959 54.000 0.098 0.000 1.037 47 D CB 0.437 41.333 40.800 0.160 0.000 1.101 47 D HN 0.566 nan 8.370 nan 0.000 0.551 48 E N -1.049 119.177 120.200 0.043 0.000 2.268 48 E HA -0.152 4.195 4.350 -0.004 0.000 0.195 48 E C 1.657 178.227 176.600 -0.050 0.000 0.995 48 E CA 1.240 57.644 56.400 0.006 0.000 0.836 48 E CB -0.510 29.204 29.700 0.022 0.000 0.763 48 E HN 0.538 nan 8.360 nan 0.000 0.491 49 Q N -0.242 119.510 119.800 -0.081 0.000 2.360 49 Q HA 0.196 4.533 4.340 -0.004 0.000 0.202 49 Q C 0.505 176.160 176.000 -0.575 0.000 0.915 49 Q CA 0.389 56.033 55.803 -0.264 0.000 0.943 49 Q CB 0.608 29.251 28.738 -0.159 0.000 1.064 49 Q HN 0.455 nan 8.270 nan 0.000 0.511 50 G N 0.611 109.180 108.800 -0.385 0.000 2.130 50 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.216 50 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.216 50 G C -0.647 174.039 174.900 -0.357 0.000 0.999 50 G CA -0.468 44.420 45.100 -0.353 0.000 0.686 50 G HN 0.280 nan 8.290 nan 0.000 0.515 51 W N -0.569 120.751 121.300 0.033 0.000 2.365 51 W HA 0.700 5.358 4.660 -0.003 0.000 0.316 51 W C 0.454 176.994 176.519 0.035 0.000 1.164 51 W CA -1.395 55.966 57.345 0.027 0.000 1.204 51 W CB 0.941 30.416 29.460 0.024 0.000 1.213 51 W HN 0.154 nan 8.180 nan 0.000 0.539 52 L N 5.877 127.276 121.223 0.293 0.000 2.349 52 L HA 0.534 4.871 4.340 -0.004 0.000 0.275 52 L C 0.077 177.057 176.870 0.182 0.000 1.115 52 L CA -0.406 54.556 54.840 0.202 0.000 0.820 52 L CB 0.335 42.501 42.059 0.177 0.000 1.135 52 L HN 0.526 nan 8.230 nan 0.000 0.445 53 M N 3.500 123.195 119.600 0.158 0.000 2.578 53 M HA 0.628 5.106 4.480 -0.004 0.000 0.276 53 M C -2.808 173.557 176.300 0.109 0.000 1.245 53 M CA -1.896 53.478 55.300 0.124 0.000 0.871 53 M CB 1.732 34.398 32.600 0.110 0.000 1.722 53 M HN 0.163 nan 8.290 nan 0.000 0.473 54 P HA 0.142 nan 4.420 nan 0.000 0.267 54 P C -1.022 176.318 177.300 0.067 0.000 1.200 54 P CA 0.389 63.530 63.100 0.069 0.000 0.772 54 P CB 0.675 32.404 31.700 0.048 0.000 0.855 55 D N 0.723 121.162 120.400 0.065 0.000 3.013 55 D HA 0.075 4.712 4.640 -0.004 0.000 0.256 55 D C -0.273 176.068 176.300 0.067 0.000 1.573 55 D CA 0.987 55.032 54.000 0.074 0.000 1.197 55 D CB 0.144 41.001 40.800 0.095 0.000 1.041 55 D HN 0.181 nan 8.370 nan 0.000 0.304 56 T N 0.432 115.032 114.554 0.076 0.000 2.794 56 T HA 0.586 4.934 4.350 -0.004 0.000 0.280 56 T C -0.596 174.142 174.700 0.063 0.000 0.987 56 T CA -0.417 61.727 62.100 0.073 0.000 0.993 56 T CB 1.676 70.600 68.868 0.095 0.000 0.939 56 T HN -0.032 nan 8.240 nan 0.000 0.449 57 T N 4.012 118.593 114.554 0.044 0.000 2.824 57 T HA 0.685 5.033 4.350 -0.004 0.000 0.280 57 T C -0.598 174.116 174.700 0.024 0.000 0.995 57 T CA -0.567 61.550 62.100 0.028 0.000 1.009 57 T CB 0.659 69.528 68.868 0.003 0.000 0.955 57 T HN 0.232 nan 8.240 nan 0.000 0.452 58 L N 2.550 123.790 121.223 0.028 0.000 2.371 58 L HA 0.668 5.006 4.340 -0.004 0.000 0.262 58 L C -0.755 176.094 176.870 -0.035 0.000 1.006 58 L CA -0.824 54.006 54.840 -0.017 0.000 0.818 58 L CB 1.978 44.105 42.059 0.114 0.000 1.354 58 L HN 0.644 nan 8.230 nan 0.000 0.415 59 H N 1.612 120.416 119.070 -0.443 0.000 3.083 59 H HA 0.621 5.174 4.556 -0.004 0.000 0.339 59 H C -2.006 172.913 175.328 -0.682 0.000 1.020 59 H CA -1.059 54.755 56.048 -0.389 0.000 1.360 59 H CB 0.922 30.528 29.762 -0.259 0.000 1.811 59 H HN 0.335 nan 8.280 nan 0.000 0.493 60 F N 3.705 123.540 119.950 -0.192 0.000 2.556 60 F HA 0.351 4.877 4.527 -0.003 0.000 0.314 60 F C 0.099 175.650 175.800 -0.415 0.000 1.106 60 F CA -0.782 57.057 58.000 -0.268 0.000 0.911 60 F CB 1.696 40.644 39.000 -0.088 0.000 1.190 60 F HN 0.485 nan 8.300 nan 0.000 0.448 61 H N 2.382 121.458 119.070 0.010 0.000 2.502 61 H HA 0.551 5.105 4.556 -0.004 0.000 0.327 61 H C -0.761 174.608 175.328 0.067 0.000 1.099 61 H CA -0.521 55.536 56.048 0.014 0.000 1.323 61 H CB 2.093 31.832 29.762 -0.038 0.000 1.450 61 H HN 0.266 nan 8.280 nan 0.000 0.502 62 V N 3.391 123.393 119.914 0.147 0.000 2.448 62 V HA 0.084 4.202 4.120 -0.004 0.000 0.295 62 V C 0.300 176.444 176.094 0.083 0.000 1.025 62 V CA -0.899 61.460 62.300 0.098 0.000 0.859 62 V CB 1.819 33.688 31.823 0.076 0.000 0.988 62 V HN 0.739 nan 8.190 nan 0.000 0.431 63 E N 5.454 125.695 120.200 0.067 0.000 2.376 63 E HA 0.178 4.526 4.350 -0.004 0.000 0.266 63 E C -2.369 174.260 176.600 0.048 0.000 1.009 63 E CA -1.369 55.060 56.400 0.047 0.000 0.902 63 E CB 0.559 30.282 29.700 0.039 0.000 0.972 63 E HN 0.473 nan 8.360 nan 0.000 0.439 64 P HA -0.085 nan 4.420 nan 0.000 0.265 64 P C -0.601 176.667 177.300 -0.054 0.000 1.193 64 P CA 0.088 63.154 63.100 -0.058 0.000 0.765 64 P CB 0.173 31.793 31.700 -0.133 0.000 0.823 65 F N 2.151 122.115 119.950 0.023 0.000 2.490 65 F HA 0.279 4.804 4.527 -0.004 0.000 0.336 65 F C 0.114 175.920 175.800 0.010 0.000 1.178 65 F CA -1.514 56.494 58.000 0.014 0.000 1.301 65 F CB -0.580 38.427 39.000 0.012 0.000 1.175 65 F HN 0.082 nan 8.300 nan 0.000 0.593 66 V N 1.342 121.382 119.914 0.210 0.000 2.509 66 V HA 0.384 4.502 4.120 -0.004 0.000 0.297 66 V C 1.046 177.207 176.094 0.112 0.000 1.014 66 V CA -0.041 62.317 62.300 0.096 0.000 1.127 66 V CB -0.344 31.536 31.823 0.096 0.000 0.925 66 V HN 1.718 nan 8.190 nan 0.000 0.480 67 G N 2.389 111.170 108.800 -0.032 0.000 2.176 67 G HA2 -0.038 3.920 3.960 -0.004 0.000 0.253 67 G HA3 -0.038 3.920 3.960 -0.004 0.000 0.253 67 G C 0.439 175.237 174.900 -0.170 0.000 0.979 67 G CA 0.156 45.241 45.100 -0.026 0.000 0.641 67 G HN 1.962 nan 8.290 nan 0.000 0.530 68 A N -0.132 122.325 122.820 -0.605 0.000 2.498 68 A HA 0.529 4.847 4.320 -0.004 0.000 0.239 68 A C 0.609 177.977 177.584 -0.360 0.000 1.068 68 A CA 0.560 52.018 52.037 -0.965 0.000 0.766 68 A CB 0.270 18.310 19.000 -1.601 0.000 1.003 68 A HN 0.692 nan 8.150 nan 0.000 0.497 69 N N 0.704 119.291 118.700 -0.188 0.000 2.530 69 N HA 0.400 5.137 4.740 -0.004 0.000 0.273 69 N C -1.114 174.353 175.510 -0.072 0.000 1.173 69 N CA -0.012 52.992 53.050 -0.076 0.000 0.967 69 N CB 0.282 38.770 38.487 0.002 0.000 1.109 69 N HN 0.486 nan 8.380 nan 0.000 0.453 70 L N 3.199 124.390 121.223 -0.053 0.000 2.353 70 L HA 0.322 4.660 4.340 -0.004 0.000 0.270 70 L C -0.242 176.615 176.870 -0.022 0.000 1.003 70 L CA -0.825 53.991 54.840 -0.040 0.000 0.862 70 L CB 1.556 43.586 42.059 -0.047 0.000 1.221 70 L HN 0.294 nan 8.230 nan 0.000 0.430 71 Q N 3.615 123.404 119.800 -0.018 0.000 2.295 71 Q HA 0.191 4.529 4.340 -0.004 0.000 0.259 71 Q C -1.751 174.238 176.000 -0.018 0.000 0.976 71 Q CA -1.808 53.986 55.803 -0.016 0.000 0.923 71 Q CB 1.443 30.164 28.738 -0.027 0.000 1.185 71 Q HN 0.279 nan 8.270 nan 0.000 0.410 72 P HA -0.245 nan 4.420 nan 0.000 0.216 72 P C 1.172 178.475 177.300 0.005 0.000 1.153 72 P CA 1.504 64.604 63.100 -0.001 0.000 0.858 72 P CB 0.323 32.026 31.700 0.004 0.000 0.789 73 E N -0.041 120.160 120.200 0.003 0.000 2.150 73 E HA -0.119 4.229 4.350 -0.004 0.000 0.193 73 E C 1.911 178.516 176.600 0.008 0.000 0.985 73 E CA 1.505 57.912 56.400 0.013 0.000 0.814 73 E CB -1.281 28.427 29.700 0.013 0.000 0.752 73 E HN 0.158 nan 8.360 nan 0.000 0.466 74 A N 1.746 124.538 122.820 -0.047 0.000 1.877 74 A HA -0.100 4.218 4.320 -0.004 0.000 0.216 74 A C 2.309 179.917 177.584 0.041 0.000 1.186 74 A CA 1.282 53.280 52.037 -0.064 0.000 0.620 74 A CB -0.455 18.459 19.000 -0.143 0.000 0.822 74 A HN 0.189 nan 8.150 nan 0.000 0.443 75 L N -0.346 120.888 121.223 0.018 0.000 2.046 75 L HA -0.123 4.215 4.340 -0.004 0.000 0.208 75 L C 2.981 179.871 176.870 0.033 0.000 1.077 75 L CA 1.861 56.716 54.840 0.024 0.000 0.747 75 L CB -1.659 40.404 42.059 0.007 0.000 0.896 75 L HN 0.434 nan 8.230 nan 0.000 0.432 76 A N -1.284 121.560 122.820 0.042 0.000 1.978 76 A HA -0.262 4.055 4.320 -0.004 0.000 0.220 76 A C 2.297 179.917 177.584 0.059 0.000 1.170 76 A CA 1.600 53.663 52.037 0.042 0.000 0.636 76 A CB -0.802 18.227 19.000 0.047 0.000 0.810 76 A HN 0.392 nan 8.150 nan 0.000 0.448 77 F N 1.895 121.804 119.950 -0.069 0.000 2.118 77 F HA -0.113 4.412 4.527 -0.002 0.000 0.293 77 F C 2.160 177.898 175.800 -0.103 0.000 1.102 77 F CA 1.756 59.691 58.000 -0.108 0.000 1.247 77 F CB -0.158 38.753 39.000 -0.149 0.000 1.017 77 F HN 0.465 nan 8.300 nan 0.000 0.475 78 N N -0.752 117.928 118.700 -0.034 0.000 2.412 78 N HA 0.099 4.837 4.740 -0.004 0.000 0.184 78 N C 1.420 176.898 175.510 -0.055 0.000 1.101 78 N CA 0.772 53.768 53.050 -0.089 0.000 0.881 78 N CB 0.274 38.803 38.487 0.070 0.000 0.969 78 N HN 0.411 nan 8.380 nan 0.000 0.459 79 G N 1.331 110.106 108.800 -0.041 0.000 2.155 79 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.257 79 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.257 79 G C -0.068 174.831 174.900 -0.002 0.000 0.983 79 G CA 0.013 45.098 45.100 -0.026 0.000 0.676 79 G HN 0.402 nan 8.290 nan 0.000 0.528 80 I N 1.112 121.691 120.570 0.015 0.000 2.352 80 I HA 0.241 4.409 4.170 -0.004 0.000 0.290 80 I C -0.202 175.922 176.117 0.011 0.000 1.036 80 I CA -0.498 60.817 61.300 0.026 0.000 1.336 80 I CB 1.186 39.216 38.000 0.050 0.000 1.407 80 I HN 0.004 nan 8.210 nan 0.000 0.497 81 D N 9.498 129.899 120.400 0.001 0.000 2.428 81 D HA 0.243 4.881 4.640 -0.004 0.000 0.221 81 D C -1.676 174.619 176.300 -0.008 0.000 1.123 81 D CA -2.324 51.671 54.000 -0.007 0.000 0.869 81 D CB 1.557 42.348 40.800 -0.015 0.000 1.032 81 D HN 0.166 nan 8.370 nan 0.000 0.506 82 P HA -0.097 nan 4.420 nan 0.000 0.217 82 P C 0.366 177.659 177.300 -0.013 0.000 1.148 82 P CA 0.979 64.076 63.100 -0.006 0.000 0.828 82 P CB 0.256 31.948 31.700 -0.013 0.000 0.783 83 N N -0.480 118.210 118.700 -0.017 0.000 2.380 83 N HA 0.009 4.747 4.740 -0.004 0.000 0.255 83 N C -0.186 175.310 175.510 -0.024 0.000 1.158 83 N CA -0.091 52.948 53.050 -0.019 0.000 0.878 83 N CB 0.026 38.502 38.487 -0.018 0.000 1.138 83 N HN 0.120 nan 8.380 nan 0.000 0.509 84 D N 2.064 122.446 120.400 -0.030 0.000 2.343 84 D HA 0.071 4.709 4.640 -0.004 0.000 0.255 84 D C -1.192 175.079 176.300 -0.047 0.000 1.187 84 D CA -1.710 52.266 54.000 -0.040 0.000 0.875 84 D CB 1.680 42.450 40.800 -0.050 0.000 1.136 84 D HN 0.137 nan 8.370 nan 0.000 0.469 85 P HA -0.069 nan 4.420 nan 0.000 0.221 85 P C 0.394 177.662 177.300 -0.054 0.000 1.150 85 P CA 0.564 63.640 63.100 -0.039 0.000 0.800 85 P CB 0.520 32.203 31.700 -0.030 0.000 0.787 86 D N -0.568 119.792 120.400 -0.067 0.000 2.363 86 D HA -0.021 4.617 4.640 -0.004 0.000 0.220 86 D C 1.997 178.208 176.300 -0.149 0.000 0.994 86 D CA 0.350 54.298 54.000 -0.086 0.000 0.890 86 D CB -0.438 40.316 40.800 -0.078 0.000 0.906 86 D HN 0.144 nan 8.370 nan 0.000 0.530 87 R N 0.230 120.631 120.500 -0.165 0.000 2.189 87 R HA 0.001 4.339 4.340 -0.004 0.000 0.218 87 R C 1.000 177.130 176.300 -0.283 0.000 1.074 87 R CA 0.725 56.649 56.100 -0.294 0.000 0.991 87 R CB -0.045 30.149 30.300 -0.178 0.000 0.883 87 R HN 0.120 nan 8.270 nan 0.000 0.457 88 G N 0.520 109.247 108.800 -0.122 0.000 2.371 88 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.299 88 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.299 88 G C -0.064 174.855 174.900 0.031 0.000 1.014 88 G CA 0.306 45.382 45.100 -0.040 0.000 1.097 88 G HN 0.541 nan 8.290 nan 0.000 0.512 89 A N -0.751 122.089 122.820 0.034 0.000 2.462 89 A HA 0.745 5.063 4.320 -0.004 0.000 0.243 89 A C 0.913 178.545 177.584 0.081 0.000 1.076 89 A CA 0.416 52.502 52.037 0.083 0.000 0.773 89 A CB 0.823 19.857 19.000 0.056 0.000 1.010 89 A HN 2.020 nan 8.150 nan 0.000 0.493 90 V N 0.307 120.280 119.914 0.099 0.000 3.113 90 V HA 0.861 4.978 4.120 -0.004 0.000 0.316 90 V C 0.331 176.445 176.094 0.034 0.000 1.125 90 V CA -0.251 62.087 62.300 0.062 0.000 1.026 90 V CB 1.233 33.093 31.823 0.062 0.000 1.080 90 V HN 1.299 nan 8.190 nan 0.000 0.444 91 S N -0.209 115.504 115.700 0.021 0.000 2.603 91 S HA 0.298 4.766 4.470 -0.004 0.000 0.268 91 S C 0.763 175.365 174.600 0.003 0.000 1.317 91 S CA 0.190 58.410 58.200 0.033 0.000 1.012 91 S CB 0.768 64.002 63.200 0.055 0.000 0.926 91 S HN 0.840 nan 8.310 nan 0.000 0.539 92 E N 0.251 120.468 120.200 0.029 0.000 2.086 92 E HA -0.252 4.096 4.350 -0.004 0.000 0.200 92 E C 1.566 178.120 176.600 -0.077 0.000 1.012 92 E CA 1.897 58.286 56.400 -0.018 0.000 0.812 92 E CB -0.405 29.311 29.700 0.027 0.000 0.743 92 E HN 0.852 nan 8.360 nan 0.000 0.453 93 Y N 1.571 121.805 120.300 -0.110 0.000 2.165 93 Y HA -0.260 4.287 4.550 -0.004 0.000 0.286 93 Y C 2.317 178.128 175.900 -0.149 0.000 1.155 93 Y CA 2.095 60.126 58.100 -0.116 0.000 1.164 93 Y CB 0.032 38.443 38.460 -0.082 0.000 0.978 93 Y HN 0.017 nan 8.280 nan 0.000 0.513 94 E N -0.198 119.983 120.200 -0.033 0.000 2.072 94 E HA -0.155 4.193 4.350 -0.004 0.000 0.190 94 E C 2.304 178.629 176.600 -0.459 0.000 0.982 94 E CA 0.909 57.221 56.400 -0.148 0.000 0.803 94 E CB -0.295 29.375 29.700 -0.049 0.000 0.755 94 E HN 0.534 nan 8.360 nan 0.000 0.453 95 A N 1.405 123.876 122.820 -0.583 0.000 1.851 95 A HA -0.182 4.136 4.320 -0.004 0.000 0.216 95 A C 2.234 179.373 177.584 -0.742 0.000 1.195 95 A CA 1.439 52.864 52.037 -1.019 0.000 0.622 95 A CB -0.862 17.789 19.000 -0.582 0.000 0.831 95 A HN 0.318 nan 8.150 nan 0.000 0.444 96 L N -1.494 119.375 121.223 -0.590 0.000 2.083 96 L HA -0.198 4.139 4.340 -0.004 0.000 0.209 96 L C 2.736 179.117 176.870 -0.816 0.000 1.083 96 L CA 1.583 55.937 54.840 -0.811 0.000 0.752 96 L CB -0.883 40.625 42.059 -0.919 0.000 0.899 96 L HN 0.607 nan 8.230 nan 0.000 0.433 97 H N 0.438 119.080 119.070 -0.713 0.000 2.352 97 H HA -0.223 4.331 4.556 -0.004 0.000 0.299 97 H C 2.164 177.339 175.328 -0.254 0.000 1.097 97 H CA 2.195 57.935 56.048 -0.512 0.000 1.311 97 H CB 0.392 29.752 29.762 -0.670 0.000 1.377 97 H HN 0.289 nan 8.280 nan 0.000 0.504 98 E N 0.696 120.794 120.200 -0.170 0.000 2.072 98 E HA -0.065 4.283 4.350 -0.004 0.000 0.190 98 E C 2.574 179.197 176.600 0.038 0.000 0.982 98 E CA 0.987 57.371 56.400 -0.026 0.000 0.803 98 E CB -0.365 29.352 29.700 0.028 0.000 0.755 98 E HN 0.539 nan 8.360 nan 0.000 0.453 99 I N -0.155 120.413 120.570 -0.003 0.000 2.179 99 I HA -0.249 3.918 4.170 -0.004 0.000 0.242 99 I C 2.123 178.398 176.117 0.264 0.000 1.088 99 I CA 1.156 62.550 61.300 0.157 0.000 1.357 99 I CB -0.359 37.724 38.000 0.137 0.000 1.051 99 I HN 0.147 nan 8.210 nan 0.000 0.409 100 F N 0.962 120.900 119.950 -0.020 0.000 2.161 100 F HA -0.272 4.253 4.527 -0.003 0.000 0.300 100 F C 2.726 178.448 175.800 -0.130 0.000 1.089 100 F CA 0.865 58.829 58.000 -0.060 0.000 1.282 100 F CB -0.268 38.660 39.000 -0.120 0.000 1.010 100 F HN 0.087 nan 8.300 nan 0.000 0.485 101 K N 0.979 121.384 120.400 0.009 0.000 2.025 101 K HA -0.147 4.171 4.320 -0.004 0.000 0.207 101 K C 1.928 178.524 176.600 -0.006 0.000 1.049 101 K CA 1.444 57.692 56.287 -0.066 0.000 0.933 101 K CB -0.341 32.092 32.500 -0.113 0.000 0.714 101 K HN 0.078 nan 8.250 nan 0.000 0.438 102 V N 1.222 121.165 119.914 0.049 0.000 2.343 102 V HA -0.214 3.904 4.120 -0.004 0.000 0.247 102 V C 2.449 178.574 176.094 0.051 0.000 1.051 102 V CA 1.421 63.762 62.300 0.067 0.000 1.036 102 V CB -0.111 31.783 31.823 0.119 0.000 0.654 102 V HN 0.164 nan 8.190 nan 0.000 0.451 103 V N -0.204 119.750 119.914 0.067 0.000 2.295 103 V HA -0.257 3.861 4.120 -0.004 0.000 0.246 103 V C 2.582 178.567 176.094 -0.181 0.000 1.049 103 V CA 2.061 64.365 62.300 0.006 0.000 1.024 103 V CB -0.755 31.042 31.823 -0.044 0.000 0.648 103 V HN 0.468 nan 8.190 nan 0.000 0.447 104 R N -0.114 120.291 120.500 -0.159 0.000 2.096 104 R HA -0.196 4.142 4.340 -0.004 0.000 0.235 104 R C 2.443 178.626 176.300 -0.193 0.000 1.127 104 R CA 1.653 57.636 56.100 -0.196 0.000 0.968 104 R CB -0.331 29.883 30.300 -0.143 0.000 0.861 104 R HN 0.462 nan 8.270 nan 0.000 0.440 105 K N 0.075 120.393 120.400 -0.136 0.000 2.026 105 K HA -0.120 4.198 4.320 -0.004 0.000 0.208 105 K C 2.086 178.580 176.600 -0.177 0.000 1.048 105 K CA 1.619 57.840 56.287 -0.111 0.000 0.929 105 K CB -0.257 32.215 32.500 -0.047 0.000 0.713 105 K HN 0.252 nan 8.250 nan 0.000 0.439 106 G N 1.323 109.972 108.800 -0.252 0.000 2.418 106 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.217 106 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.217 106 G C 1.514 175.919 174.900 -0.826 0.000 1.158 106 G CA 0.851 45.700 45.100 -0.419 0.000 0.771 106 G HN 0.248 nan 8.290 nan 0.000 0.545 107 I N 0.536 120.527 120.570 -0.964 0.000 2.127 107 I HA -0.220 3.948 4.170 -0.004 0.000 0.241 107 I C 2.863 178.786 176.117 -0.323 0.000 1.075 107 I CA 1.519 62.402 61.300 -0.694 0.000 1.334 107 I CB -0.172 37.555 38.000 -0.454 0.000 1.040 107 I HN 0.158 nan 8.210 nan 0.000 0.405 108 K N 0.841 121.097 120.400 -0.239 0.000 2.025 108 K HA -0.103 4.215 4.320 -0.004 0.000 0.207 108 K C 2.181 178.722 176.600 -0.098 0.000 1.049 108 K CA 1.514 57.721 56.287 -0.133 0.000 0.933 108 K CB -0.309 32.128 32.500 -0.105 0.000 0.714 108 K HN 0.299 nan 8.250 nan 0.000 0.438 109 A N 1.496 124.253 122.820 -0.105 0.000 2.121 109 A HA -0.107 4.211 4.320 -0.004 0.000 0.218 109 A C 2.028 179.596 177.584 -0.026 0.000 1.154 109 A CA 1.748 53.754 52.037 -0.052 0.000 0.679 109 A CB -0.342 18.637 19.000 -0.035 0.000 0.795 109 A HN 0.376 nan 8.150 nan 0.000 0.458 110 S N -2.673 113.000 115.700 -0.046 0.000 2.540 110 S HA 0.407 4.875 4.470 -0.004 0.000 0.218 110 S C 1.339 175.959 174.600 0.034 0.000 0.977 110 S CA 0.986 59.205 58.200 0.031 0.000 0.918 110 S CB -0.057 63.220 63.200 0.129 0.000 0.806 110 S HN 1.821 nan 8.310 nan 0.000 0.496 111 G N 0.601 109.398 108.800 -0.005 0.000 2.143 111 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.248 111 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.248 111 G C 0.354 175.272 174.900 0.030 0.000 0.991 111 G CA 0.020 45.126 45.100 0.009 0.000 0.689 111 G HN 0.638 nan 8.290 nan 0.000 0.522 112 C N 0.286 119.605 119.300 0.032 0.000 2.641 112 C HA 0.557 5.015 4.460 -0.004 0.000 0.318 112 C C 1.724 176.732 174.990 0.030 0.000 1.490 112 C CA 0.219 59.284 59.018 0.078 0.000 2.260 112 C CB 0.752 28.583 27.740 0.152 0.000 2.103 112 C HN 0.725 nan 8.230 nan 0.000 0.641 113 N N -0.428 118.315 118.700 0.071 0.000 2.118 113 N HA 0.174 4.912 4.740 -0.004 0.000 0.226 113 N C -0.159 175.348 175.510 -0.004 0.000 1.305 113 N CA -0.183 52.885 53.050 0.028 0.000 0.890 113 N CB 0.882 39.404 38.487 0.058 0.000 1.118 113 N HN 0.666 nan 8.380 nan 0.000 0.511 114 R N 0.605 121.108 120.500 0.005 0.000 2.644 114 R HA 0.555 4.893 4.340 -0.004 0.000 0.257 114 R C -1.969 174.215 176.300 -0.192 0.000 1.082 114 R CA -0.341 55.677 56.100 -0.136 0.000 0.927 114 R CB 1.668 31.875 30.300 -0.155 0.000 1.258 114 R HN 0.149 nan 8.270 nan 0.000 0.459 115 A N 3.721 126.324 122.820 -0.361 0.000 2.293 115 A HA 0.703 5.021 4.320 -0.004 0.000 0.302 115 A C -0.785 176.521 177.584 -0.464 0.000 1.119 115 A CA -0.570 51.220 52.037 -0.411 0.000 0.823 115 A CB 0.676 19.183 19.000 -0.822 0.000 1.097 115 A HN 0.689 nan 8.150 nan 0.000 0.491 116 I N 2.066 122.408 120.570 -0.380 0.000 2.466 116 I HA 0.367 4.535 4.170 -0.004 0.000 0.289 116 I C -0.168 175.842 176.117 -0.179 0.000 1.026 116 I CA -0.776 60.280 61.300 -0.407 0.000 1.078 116 I CB 1.398 38.903 38.000 -0.825 0.000 1.249 116 I HN 0.858 nan 8.210 nan 0.000 0.429 117 M N 7.976 127.616 119.600 0.066 0.000 2.246 117 M HA 0.270 4.748 4.480 -0.004 0.000 0.350 117 M C -1.504 174.731 176.300 -0.107 0.000 1.406 117 M CA 0.117 55.461 55.300 0.073 0.000 1.089 117 M CB 0.588 33.215 32.600 0.044 0.000 1.782 117 M HN 0.401 nan 8.290 nan 0.000 0.457 118 V N 5.752 125.586 119.914 -0.134 0.000 2.370 118 V HA 0.871 4.989 4.120 -0.004 0.000 0.283 118 V C -0.108 175.945 176.094 -0.068 0.000 1.023 118 V CA -0.362 61.822 62.300 -0.193 0.000 0.857 118 V CB 0.744 32.259 31.823 -0.513 0.000 0.985 118 V HN 0.992 nan 8.190 nan 0.000 0.443 119 A N 3.368 126.190 122.820 0.003 0.000 2.608 119 A HA 0.679 4.997 4.320 -0.004 0.000 0.292 119 A C -1.472 176.180 177.584 0.114 0.000 1.066 119 A CA -0.705 51.378 52.037 0.076 0.000 0.676 119 A CB 1.215 20.271 19.000 0.095 0.000 1.277 119 A HN 0.882 nan 8.150 nan 0.000 0.413 120 H N 0.979 120.091 119.070 0.070 0.000 2.723 120 H HA 0.449 5.003 4.556 -0.003 0.000 0.294 120 H C 0.237 175.610 175.328 0.075 0.000 1.079 120 H CA 1.190 57.277 56.048 0.064 0.000 1.411 120 H CB -0.123 29.672 29.762 0.055 0.000 1.439 120 H HN 0.743 nan 8.280 nan 0.000 0.474 121 N N 2.884 121.445 118.700 -0.231 0.000 2.708 121 N HA -0.246 4.492 4.740 -0.004 0.000 0.255 121 N C 0.727 176.284 175.510 0.079 0.000 1.046 121 N CA 0.294 53.304 53.050 -0.067 0.000 0.715 121 N CB -0.597 37.878 38.487 -0.019 0.000 0.895 121 N HN 0.750 nan 8.380 nan 0.000 0.545 122 A N 0.555 123.408 122.820 0.054 0.000 2.024 122 A HA -0.254 4.064 4.320 -0.004 0.000 0.220 122 A C 2.079 179.751 177.584 0.148 0.000 1.164 122 A CA 1.750 53.847 52.037 0.100 0.000 0.643 122 A CB -0.360 18.666 19.000 0.043 0.000 0.806 122 A HN 0.767 nan 8.150 nan 0.000 0.451 123 N N -1.239 117.537 118.700 0.127 0.000 2.205 123 N HA -0.215 4.523 4.740 -0.004 0.000 0.186 123 N C 1.635 177.293 175.510 0.248 0.000 1.015 123 N CA 1.638 54.780 53.050 0.152 0.000 0.862 123 N CB -0.252 38.302 38.487 0.112 0.000 0.986 123 N HN 0.538 nan 8.380 nan 0.000 0.429 124 F N 1.790 121.834 119.950 0.156 0.000 2.051 124 F HA -0.159 4.365 4.527 -0.004 0.000 0.296 124 F C 1.663 177.647 175.800 0.307 0.000 1.122 124 F CA 2.046 60.192 58.000 0.245 0.000 1.201 124 F CB -0.370 38.758 39.000 0.213 0.000 0.978 124 F HN 0.044 nan 8.300 nan 0.000 0.472 125 D N -1.449 119.146 120.400 0.325 0.000 2.144 125 D HA -0.215 4.423 4.640 -0.004 0.000 0.200 125 D C 2.206 178.561 176.300 0.091 0.000 0.978 125 D CA 1.443 55.544 54.000 0.170 0.000 0.833 125 D CB -0.506 40.407 40.800 0.187 0.000 0.961 125 D HN 0.409 nan 8.370 nan 0.000 0.470 126 H N 0.680 119.760 119.070 0.016 0.000 2.321 126 H HA -0.127 4.427 4.556 -0.004 0.000 0.300 126 H C 2.049 177.353 175.328 -0.041 0.000 1.087 126 H CA 1.952 57.975 56.048 -0.041 0.000 1.319 126 H CB 0.100 29.852 29.762 -0.017 0.000 1.379 126 H HN 0.213 nan 8.280 nan 0.000 0.501 127 S N -0.225 115.512 115.700 0.061 0.000 2.399 127 S HA -0.140 4.328 4.470 -0.004 0.000 0.231 127 S C 2.151 176.623 174.600 -0.214 0.000 1.022 127 S CA 1.069 59.223 58.200 -0.077 0.000 0.983 127 S CB -0.950 62.203 63.200 -0.078 0.000 0.803 127 S HN 0.295 nan 8.310 nan 0.000 0.480 128 F N 1.122 120.932 119.950 -0.232 0.000 2.163 128 F HA 0.229 4.754 4.527 -0.003 0.000 0.297 128 F C 2.691 178.382 175.800 -0.181 0.000 1.094 128 F CA 1.332 59.197 58.000 -0.226 0.000 1.290 128 F CB -0.311 38.509 39.000 -0.299 0.000 1.017 128 F HN 0.183 nan 8.300 nan 0.000 0.483 129 M N -0.737 118.846 119.600 -0.029 0.000 2.175 129 M HA -0.212 4.266 4.480 -0.004 0.000 0.264 129 M C 2.030 178.246 176.300 -0.139 0.000 1.063 129 M CA 1.371 56.604 55.300 -0.110 0.000 1.119 129 M CB -0.041 32.432 32.600 -0.211 0.000 1.377 129 M HN 0.100 nan 8.290 nan 0.000 0.415 130 M N -0.377 119.090 119.600 -0.221 0.000 2.175 130 M HA -0.071 4.407 4.480 -0.004 0.000 0.264 130 M C 2.382 178.600 176.300 -0.138 0.000 1.063 130 M CA 1.576 56.763 55.300 -0.188 0.000 1.119 130 M CB -1.569 30.881 32.600 -0.250 0.000 1.377 130 M HN 0.343 nan 8.290 nan 0.000 0.415 131 A N 0.414 123.129 122.820 -0.175 0.000 1.877 131 A HA -0.004 4.314 4.320 -0.004 0.000 0.216 131 A C 2.443 179.914 177.584 -0.187 0.000 1.186 131 A CA 2.175 54.089 52.037 -0.205 0.000 0.620 131 A CB -0.922 17.899 19.000 -0.298 0.000 0.822 131 A HN 0.463 nan 8.150 nan 0.000 0.443 132 A N -0.213 122.525 122.820 -0.137 0.000 1.898 132 A HA 0.197 4.515 4.320 -0.004 0.000 0.216 132 A C 2.483 180.015 177.584 -0.088 0.000 1.181 132 A CA 1.961 53.934 52.037 -0.107 0.000 0.620 132 A CB -1.002 17.970 19.000 -0.046 0.000 0.819 132 A HN 1.096 nan 8.150 nan 0.000 0.442 133 A N -0.776 122.007 122.820 -0.063 0.000 2.019 133 A HA -0.173 4.145 4.320 -0.004 0.000 0.219 133 A C 2.044 179.635 177.584 0.012 0.000 1.164 133 A CA 1.710 53.751 52.037 0.006 0.000 0.644 133 A CB -0.372 18.712 19.000 0.141 0.000 0.805 133 A HN 0.596 nan 8.150 nan 0.000 0.449 134 E N -0.306 119.871 120.200 -0.038 0.000 2.076 134 E HA -0.097 4.251 4.350 -0.004 0.000 0.190 134 E C 2.274 178.841 176.600 -0.055 0.000 0.979 134 E CA 0.423 56.798 56.400 -0.042 0.000 0.807 134 E CB -0.103 29.555 29.700 -0.070 0.000 0.761 134 E HN 0.587 nan 8.360 nan 0.000 0.454 135 R N -0.003 120.433 120.500 -0.106 0.000 2.105 135 R HA -0.108 4.230 4.340 -0.004 0.000 0.239 135 R C 1.944 178.222 176.300 -0.037 0.000 1.135 135 R CA 1.286 57.315 56.100 -0.118 0.000 0.967 135 R CB -0.140 30.026 30.300 -0.223 0.000 0.861 135 R HN 0.029 nan 8.270 nan 0.000 0.442 136 A N 0.095 122.919 122.820 0.007 0.000 2.345 136 A HA 0.125 4.443 4.320 -0.004 0.000 0.225 136 A C 0.488 178.163 177.584 0.152 0.000 1.243 136 A CA -0.026 52.071 52.037 0.099 0.000 0.875 136 A CB 0.296 19.386 19.000 0.149 0.000 0.929 136 A HN 0.176 nan 8.150 nan 0.000 0.502 137 S N -1.298 114.453 115.700 0.085 0.000 3.614 137 S HA -0.153 4.315 4.470 -0.004 0.000 0.360 137 S C 0.025 174.717 174.600 0.153 0.000 1.023 137 S CA 0.578 58.833 58.200 0.092 0.000 1.114 137 S CB -1.983 61.258 63.200 0.068 0.000 0.907 137 S HN 0.488 nan 8.310 nan 0.000 0.470 138 L N 1.245 122.563 121.223 0.158 0.000 2.456 138 L HA 0.265 4.603 4.340 -0.004 0.000 0.272 138 L C 0.844 177.815 176.870 0.167 0.000 1.189 138 L CA 0.715 55.667 54.840 0.186 0.000 0.846 138 L CB 0.416 42.584 42.059 0.181 0.000 1.111 138 L HN 0.047 nan 8.230 nan 0.000 0.475 139 K N 2.984 123.478 120.400 0.156 0.000 2.139 139 K HA 0.434 4.752 4.320 -0.004 0.000 0.243 139 K C 0.127 176.756 176.600 0.049 0.000 0.983 139 K CA -0.821 55.520 56.287 0.090 0.000 0.890 139 K CB 0.970 33.520 32.500 0.084 0.000 1.090 139 K HN 0.431 nan 8.250 nan 0.000 0.445 140 R N -0.049 120.445 120.500 -0.010 0.000 3.405 140 R HA -0.253 4.084 4.340 -0.004 0.000 0.258 140 R C -0.274 175.922 176.300 -0.172 0.000 1.030 140 R CA 0.434 56.490 56.100 -0.074 0.000 0.691 140 R CB -2.107 28.157 30.300 -0.061 0.000 1.093 140 R HN 0.777 nan 8.270 nan 0.000 0.448 141 N N 2.058 120.636 118.700 -0.204 0.000 2.386 141 N HA -0.027 4.711 4.740 -0.004 0.000 0.273 141 N C -0.858 174.364 175.510 -0.481 0.000 1.331 141 N CA -0.965 51.782 53.050 -0.507 0.000 0.891 141 N CB 0.730 39.053 38.487 -0.274 0.000 1.139 141 N HN 0.077 nan 8.380 nan 0.000 0.487 142 P HA -0.004 nan 4.420 nan 0.000 0.245 142 P C -0.507 176.492 177.300 -0.501 0.000 1.206 142 P CA 0.367 63.169 63.100 -0.496 0.000 0.781 142 P CB 0.109 31.492 31.700 -0.529 0.000 0.994 143 F N 0.768 120.471 119.950 -0.411 0.000 2.427 143 F HA 0.177 4.702 4.527 -0.004 0.000 0.352 143 F C 1.664 177.327 175.800 -0.228 0.000 1.100 143 F CA -0.542 57.293 58.000 -0.274 0.000 1.191 143 F CB 0.069 38.942 39.000 -0.211 0.000 1.128 143 F HN -0.030 nan 8.300 nan 0.000 0.533 144 H N 6.268 125.223 119.070 -0.191 0.000 3.140 144 H HA -0.038 4.516 4.556 -0.004 0.000 0.316 144 H C -1.512 173.774 175.328 -0.070 0.000 0.986 144 H CA -0.745 55.126 56.048 -0.296 0.000 1.397 144 H CB 1.220 30.637 29.762 -0.575 0.000 1.377 144 H HN 0.365 nan 8.280 nan 0.000 0.585 145 P HA -0.132 nan 4.420 nan 0.000 0.221 145 P C 0.762 178.320 177.300 0.429 0.000 1.150 145 P CA 1.375 64.564 63.100 0.149 0.000 0.800 145 P CB -0.018 31.728 31.700 0.076 0.000 0.787 146 F N -2.407 117.764 119.950 0.368 0.000 2.815 146 F HA 0.623 5.148 4.527 -0.004 0.000 0.328 146 F C 0.743 176.449 175.800 -0.158 0.000 0.982 146 F CA -0.716 57.348 58.000 0.106 0.000 1.154 146 F CB -0.713 38.349 39.000 0.104 0.000 0.980 146 F HN -0.218 nan 8.300 nan 0.000 0.603 147 A N 1.943 124.439 122.820 -0.540 0.000 2.388 147 A HA 0.648 4.966 4.320 -0.004 0.000 0.257 147 A C 0.247 177.531 177.584 -0.500 0.000 1.095 147 A CA 0.592 52.232 52.037 -0.661 0.000 0.791 147 A CB -0.149 18.095 19.000 -1.260 0.000 1.029 147 A HN 0.546 nan 8.150 nan 0.000 0.489 148 T N -1.473 112.888 114.554 -0.322 0.000 2.864 148 T HA 0.648 4.996 4.350 -0.004 0.000 0.299 148 T C -0.753 173.934 174.700 -0.022 0.000 1.166 148 T CA -0.533 61.422 62.100 -0.242 0.000 1.007 148 T CB 0.977 69.740 68.868 -0.175 0.000 1.219 148 T HN 0.371 nan 8.240 nan 0.000 0.506 149 F N 1.489 121.344 119.950 -0.158 0.000 2.293 149 F HA 0.312 4.837 4.527 -0.004 0.000 0.370 149 F C 0.279 176.010 175.800 -0.114 0.000 1.090 149 F CA -1.085 56.826 58.000 -0.148 0.000 1.133 149 F CB 1.008 39.849 39.000 -0.265 0.000 1.360 149 F HN 0.663 nan 8.300 nan 0.000 0.489 150 D N 2.461 122.927 120.400 0.109 0.000 2.325 150 D HA 0.039 4.677 4.640 -0.004 0.000 0.251 150 D C 1.232 177.538 176.300 0.009 0.000 1.196 150 D CA -0.196 53.817 54.000 0.021 0.000 0.866 150 D CB 1.464 42.253 40.800 -0.019 0.000 1.101 150 D HN 0.544 nan 8.370 nan 0.000 0.476 151 T N 1.208 115.776 114.554 0.023 0.000 3.035 151 T HA -0.001 4.347 4.350 -0.004 0.000 0.268 151 T C 1.787 176.476 174.700 -0.017 0.000 1.109 151 T CA 0.611 62.773 62.100 0.103 0.000 1.119 151 T CB -0.084 68.953 68.868 0.282 0.000 0.900 151 T HN 0.330 nan 8.240 nan 0.000 0.503 152 A N 1.895 124.504 122.820 -0.352 0.000 1.873 152 A HA 0.387 4.705 4.320 -0.004 0.000 0.215 152 A C 2.808 180.318 177.584 -0.123 0.000 1.186 152 A CA 1.582 53.395 52.037 -0.374 0.000 0.616 152 A CB -1.375 17.304 19.000 -0.534 0.000 0.823 152 A HN 0.681 nan 8.150 nan 0.000 0.442 153 A N -0.307 122.451 122.820 -0.102 0.000 1.898 153 A HA -0.003 4.315 4.320 -0.004 0.000 0.216 153 A C 2.169 179.718 177.584 -0.059 0.000 1.181 153 A CA 1.466 53.464 52.037 -0.066 0.000 0.620 153 A CB -0.598 18.369 19.000 -0.054 0.000 0.819 153 A HN 0.460 nan 8.150 nan 0.000 0.442 154 L N -0.841 120.353 121.223 -0.048 0.000 2.056 154 L HA -0.151 4.187 4.340 -0.004 0.000 0.207 154 L C 3.035 179.876 176.870 -0.048 0.000 1.078 154 L CA 1.015 55.818 54.840 -0.062 0.000 0.749 154 L CB -0.476 41.565 42.059 -0.030 0.000 0.901 154 L HN 0.419 nan 8.230 nan 0.000 0.433 155 A N 0.196 123.015 122.820 -0.002 0.000 1.969 155 A HA -0.063 4.254 4.320 -0.004 0.000 0.218 155 A C 2.391 179.968 177.584 -0.011 0.000 1.169 155 A CA 1.457 53.501 52.037 0.011 0.000 0.635 155 A CB -1.076 17.967 19.000 0.071 0.000 0.810 155 A HN 0.431 nan 8.150 nan 0.000 0.445 156 G N 0.067 108.854 108.800 -0.022 0.000 2.421 156 G HA2 -0.140 3.818 3.960 -0.004 0.000 0.216 156 G HA3 -0.140 3.818 3.960 -0.004 0.000 0.216 156 G C 1.493 176.367 174.900 -0.042 0.000 1.171 156 G CA 1.237 46.320 45.100 -0.028 0.000 0.775 156 G HN 0.514 nan 8.290 nan 0.000 0.543 157 L N 1.266 122.451 121.223 -0.064 0.000 2.005 157 L HA 0.216 4.553 4.340 -0.004 0.000 0.207 157 L C 2.962 179.781 176.870 -0.085 0.000 1.072 157 L CA 2.490 57.277 54.840 -0.089 0.000 0.744 157 L CB -0.755 41.222 42.059 -0.138 0.000 0.895 157 L HN 0.201 nan 8.230 nan 0.000 0.433 158 A N -1.329 121.440 122.820 -0.085 0.000 1.968 158 A HA 0.066 4.384 4.320 -0.004 0.000 0.217 158 A C 1.958 179.525 177.584 -0.028 0.000 1.169 158 A CA 1.740 53.737 52.037 -0.066 0.000 0.638 158 A CB -0.377 18.582 19.000 -0.068 0.000 0.812 158 A HN 0.515 nan 8.150 nan 0.000 0.446 159 L N -2.580 118.629 121.223 -0.024 0.000 3.217 159 L HA 0.321 4.659 4.340 -0.004 0.000 0.288 159 L C 1.342 178.204 176.870 -0.013 0.000 1.202 159 L CA 0.335 55.168 54.840 -0.013 0.000 1.027 159 L CB 0.455 42.508 42.059 -0.011 0.000 1.427 159 L HN 0.439 nan 8.230 nan 0.000 0.600 160 G N 0.684 109.474 108.800 -0.017 0.000 2.225 160 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.267 160 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.267 160 G C 0.062 174.955 174.900 -0.012 0.000 1.024 160 G CA 0.254 45.346 45.100 -0.015 0.000 0.784 160 G HN 0.311 nan 8.290 nan 0.000 0.507 161 Q N -1.157 118.638 119.800 -0.009 0.000 2.372 161 Q HA 0.641 4.979 4.340 -0.004 0.000 0.273 161 Q C 0.984 176.994 176.000 0.017 0.000 1.078 161 Q CA 0.094 55.895 55.803 -0.004 0.000 0.806 161 Q CB 1.762 30.490 28.738 -0.016 0.000 1.332 161 Q HN 0.510 nan 8.270 nan 0.000 0.435 162 T N -3.623 110.948 114.554 0.028 0.000 2.955 162 T HA 0.190 4.538 4.350 -0.004 0.000 0.251 162 T C 0.797 175.601 174.700 0.173 0.000 1.002 162 T CA 0.060 62.197 62.100 0.062 0.000 0.970 162 T CB 0.243 69.117 68.868 0.011 0.000 1.091 162 T HN 0.225 nan 8.240 nan 0.000 0.495 163 V N 3.818 123.787 119.914 0.092 0.000 2.521 163 V HA 0.181 4.299 4.120 -0.004 0.000 0.286 163 V C 1.714 177.756 176.094 -0.085 0.000 1.034 163 V CA -0.448 61.889 62.300 0.062 0.000 1.045 163 V CB 0.782 32.597 31.823 -0.013 0.000 0.974 163 V HN 0.316 nan 8.190 nan 0.000 0.480 164 L N 5.667 126.708 121.223 -0.302 0.000 1.990 164 L HA -0.184 4.154 4.340 -0.004 0.000 0.213 164 L C 2.651 179.118 176.870 -0.671 0.000 1.072 164 L CA 2.686 57.118 54.840 -0.680 0.000 0.755 164 L CB -0.698 40.885 42.059 -0.793 0.000 0.889 164 L HN 0.929 nan 8.230 nan 0.000 0.432 165 S N -0.832 114.387 115.700 -0.801 0.000 2.359 165 S HA -0.284 4.184 4.470 -0.004 0.000 0.223 165 S C 1.988 176.210 174.600 -0.630 0.000 1.039 165 S CA 1.589 59.044 58.200 -1.242 0.000 1.042 165 S CB -0.758 62.026 63.200 -0.693 0.000 0.915 165 S HN 0.561 nan 8.310 nan 0.000 0.439 166 K N 1.875 122.077 120.400 -0.330 0.000 2.057 166 K HA 0.069 4.387 4.320 -0.004 0.000 0.207 166 K C 2.667 179.179 176.600 -0.146 0.000 1.049 166 K CA 1.157 57.338 56.287 -0.177 0.000 0.931 166 K CB -0.667 31.773 32.500 -0.100 0.000 0.714 166 K HN 0.502 nan 8.250 nan 0.000 0.440 167 A N 1.412 124.143 122.820 -0.148 0.000 1.908 167 A HA -0.213 4.104 4.320 -0.004 0.000 0.218 167 A C 2.495 180.024 177.584 -0.091 0.000 1.181 167 A CA 1.658 53.644 52.037 -0.085 0.000 0.627 167 A CB -1.107 17.871 19.000 -0.036 0.000 0.818 167 A HN 0.419 nan 8.150 nan 0.000 0.445 168 C N -1.094 118.111 119.300 -0.159 0.000 2.413 168 C HA -0.154 4.304 4.460 -0.004 0.000 0.277 168 C C 2.952 177.923 174.990 -0.030 0.000 1.228 168 C CA 1.319 60.290 59.018 -0.079 0.000 1.731 168 C CB -1.491 26.216 27.740 -0.055 0.000 2.042 168 C HN 0.711 nan 8.230 nan 0.000 0.468 169 Q N -0.055 119.710 119.800 -0.059 0.000 2.096 169 Q HA -0.179 4.159 4.340 -0.004 0.000 0.204 169 Q C 2.166 178.158 176.000 -0.014 0.000 0.982 169 Q CA 2.157 57.953 55.803 -0.011 0.000 0.850 169 Q CB -0.456 28.271 28.738 -0.019 0.000 0.901 169 Q HN 0.653 nan 8.270 nan 0.000 0.422 170 T N 0.648 115.184 114.554 -0.030 0.000 2.833 170 T HA -0.117 4.231 4.350 -0.004 0.000 0.269 170 T C 1.680 176.373 174.700 -0.012 0.000 1.054 170 T CA 1.146 63.234 62.100 -0.019 0.000 1.135 170 T CB -0.180 68.675 68.868 -0.022 0.000 0.869 170 T HN 0.375 nan 8.240 nan 0.000 0.466 171 A N 0.393 123.206 122.820 -0.012 0.000 2.235 171 A HA 0.497 4.815 4.320 -0.004 0.000 0.208 171 A C 1.871 179.452 177.584 -0.005 0.000 1.172 171 A CA 0.740 52.772 52.037 -0.007 0.000 0.786 171 A CB -0.787 18.209 19.000 -0.006 0.000 0.804 171 A HN 0.724 nan 8.150 nan 0.000 0.479 172 G N -1.352 107.448 108.800 0.000 0.000 2.147 172 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.244 172 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.244 172 G C 0.067 174.974 174.900 0.012 0.000 1.005 172 G CA 0.523 45.625 45.100 0.003 0.000 0.713 172 G HN 0.440 nan 8.290 nan 0.000 0.515 173 M N 0.552 120.167 119.600 0.026 0.000 2.359 173 M HA 0.401 4.878 4.480 -0.004 0.000 0.322 173 M C -0.003 176.344 176.300 0.077 0.000 1.166 173 M CA -0.859 54.468 55.300 0.044 0.000 1.067 173 M CB 0.615 33.248 32.600 0.055 0.000 1.523 173 M HN -0.016 nan 8.290 nan 0.000 0.467 174 D N 1.264 121.710 120.400 0.076 0.000 2.414 174 D HA 0.215 4.852 4.640 -0.004 0.000 0.242 174 D C -1.424 174.994 176.300 0.197 0.000 1.129 174 D CA 0.733 54.794 54.000 0.102 0.000 0.885 174 D CB 0.583 41.422 40.800 0.065 0.000 1.198 174 D HN 0.321 nan 8.370 nan 0.000 0.437 175 F N 1.583 121.564 119.950 0.050 0.000 2.617 175 F HA 0.116 4.642 4.527 -0.002 0.000 0.325 175 F C -0.965 174.884 175.800 0.082 0.000 1.179 175 F CA -0.906 57.149 58.000 0.091 0.000 0.965 175 F CB 1.560 40.579 39.000 0.032 0.000 1.232 175 F HN 0.009 nan 8.300 nan 0.000 0.461 176 D N 3.311 123.581 120.400 -0.216 0.000 2.329 176 D HA 0.239 4.877 4.640 -0.004 0.000 0.232 176 D C 0.532 176.671 176.300 -0.268 0.000 1.088 176 D CA -0.010 53.866 54.000 -0.208 0.000 0.835 176 D CB 2.016 42.629 40.800 -0.313 0.000 1.078 176 D HN 0.495 nan 8.370 nan 0.000 0.495 177 S N 1.872 117.539 115.700 -0.054 0.000 2.419 177 S HA -0.124 4.344 4.470 -0.004 0.000 0.235 177 S C 1.776 176.302 174.600 -0.123 0.000 1.019 177 S CA 1.082 59.273 58.200 -0.015 0.000 0.982 177 S CB 0.069 63.296 63.200 0.044 0.000 0.789 177 S HN 0.594 nan 8.310 nan 0.000 0.490 178 T N 2.089 116.539 114.554 -0.174 0.000 2.904 178 T HA -0.018 4.329 4.350 -0.004 0.000 0.267 178 T C 1.768 176.292 174.700 -0.294 0.000 1.059 178 T CA 0.903 62.890 62.100 -0.188 0.000 1.137 178 T CB -0.105 68.667 68.868 -0.160 0.000 0.879 178 T HN 0.481 nan 8.240 nan 0.000 0.467 179 Q N 0.412 119.898 119.800 -0.524 0.000 2.354 179 Q HA 0.345 4.683 4.340 -0.004 0.000 0.203 179 Q C 1.140 176.773 176.000 -0.612 0.000 0.933 179 Q CA -0.178 55.157 55.803 -0.780 0.000 0.901 179 Q CB 0.066 27.853 28.738 -1.585 0.000 1.007 179 Q HN 0.445 nan 8.270 nan 0.000 0.495 180 A N 1.215 123.757 122.820 -0.464 0.000 2.586 180 A HA -0.100 4.218 4.320 -0.004 0.000 0.231 180 A C -0.162 177.263 177.584 -0.265 0.000 1.055 180 A CA 0.465 52.325 52.037 -0.296 0.000 0.756 180 A CB -0.151 18.616 19.000 -0.388 0.000 0.988 180 A HN 0.588 nan 8.150 nan 0.000 0.509 181 H N -1.088 118.013 119.070 0.052 0.000 3.433 181 H HA -0.132 4.421 4.556 -0.004 0.000 0.197 181 H C 0.410 175.730 175.328 -0.014 0.000 1.059 181 H CA 0.965 56.998 56.048 -0.025 0.000 1.185 181 H CB -1.832 27.766 29.762 -0.274 0.000 1.106 181 H HN 0.852 nan 8.280 nan 0.000 0.329 182 S N -0.076 115.678 115.700 0.090 0.000 2.508 182 S HA 0.655 5.123 4.470 -0.004 0.000 0.284 182 S C 1.482 176.124 174.600 0.069 0.000 1.192 182 S CA 0.271 58.517 58.200 0.077 0.000 1.070 182 S CB 1.553 64.779 63.200 0.044 0.000 1.004 182 S HN 0.410 nan 8.310 nan 0.000 0.493 183 A N 4.778 127.631 122.820 0.055 0.000 1.873 183 A HA -0.110 4.208 4.320 -0.004 0.000 0.218 183 A C 1.993 179.505 177.584 -0.119 0.000 1.193 183 A CA 2.015 54.055 52.037 0.004 0.000 0.629 183 A CB -1.082 17.943 19.000 0.042 0.000 0.826 183 A HN 0.925 nan 8.150 nan 0.000 0.447 184 L N -2.006 119.035 121.223 -0.302 0.000 1.994 184 L HA -0.144 4.194 4.340 -0.004 0.000 0.208 184 L C 2.369 179.160 176.870 -0.131 0.000 1.071 184 L CA 2.504 57.124 54.840 -0.367 0.000 0.745 184 L CB -0.812 40.922 42.059 -0.543 0.000 0.892 184 L HN 0.506 nan 8.230 nan 0.000 0.431 185 Y N 0.397 120.595 120.300 -0.171 0.000 2.181 185 Y HA -0.267 4.282 4.550 -0.003 0.000 0.288 185 Y C 2.262 178.087 175.900 -0.124 0.000 1.146 185 Y CA 2.142 60.150 58.100 -0.154 0.000 1.164 185 Y CB -0.359 37.990 38.460 -0.184 0.000 0.982 185 Y HN 0.330 nan 8.280 nan 0.000 0.515 186 D N -1.056 119.305 120.400 -0.065 0.000 2.144 186 D HA -0.135 4.503 4.640 -0.004 0.000 0.200 186 D C 2.113 178.361 176.300 -0.086 0.000 0.978 186 D CA 1.827 55.783 54.000 -0.072 0.000 0.833 186 D CB -0.343 40.494 40.800 0.063 0.000 0.961 186 D HN 0.370 nan 8.370 nan 0.000 0.470 187 T N 0.702 115.211 114.554 -0.075 0.000 2.777 187 T HA -0.141 4.207 4.350 -0.004 0.000 0.266 187 T C 1.724 176.375 174.700 -0.080 0.000 1.040 187 T CA 0.947 63.015 62.100 -0.053 0.000 1.141 187 T CB 0.000 68.838 68.868 -0.051 0.000 0.868 187 T HN 0.163 nan 8.240 nan 0.000 0.444 188 E N 1.256 121.372 120.200 -0.140 0.000 2.051 188 E HA -0.162 4.185 4.350 -0.004 0.000 0.192 188 E C 2.400 178.904 176.600 -0.160 0.000 0.991 188 E CA 0.912 57.229 56.400 -0.139 0.000 0.799 188 E CB -0.017 29.590 29.700 -0.155 0.000 0.748 188 E HN 0.219 nan 8.360 nan 0.000 0.449 189 R N -0.075 120.253 120.500 -0.287 0.000 2.096 189 R HA -0.066 4.272 4.340 -0.004 0.000 0.235 189 R C 2.393 178.666 176.300 -0.044 0.000 1.127 189 R CA 1.527 57.508 56.100 -0.199 0.000 0.968 189 R CB -1.164 28.985 30.300 -0.251 0.000 0.861 189 R HN 0.222 nan 8.270 nan 0.000 0.440 190 T N 1.181 115.718 114.554 -0.028 0.000 2.821 190 T HA -0.051 4.297 4.350 -0.004 0.000 0.267 190 T C 1.880 176.634 174.700 0.090 0.000 1.046 190 T CA 1.359 63.485 62.100 0.044 0.000 1.139 190 T CB -0.118 68.783 68.868 0.055 0.000 0.871 190 T HN 0.365 nan 8.240 nan 0.000 0.454 191 A N 0.896 123.749 122.820 0.056 0.000 1.898 191 A HA 0.001 4.319 4.320 -0.004 0.000 0.216 191 A C 2.548 180.214 177.584 0.136 0.000 1.181 191 A CA 1.100 53.199 52.037 0.104 0.000 0.620 191 A CB -0.896 18.136 19.000 0.054 0.000 0.819 191 A HN 0.345 nan 8.150 nan 0.000 0.442 192 V N -0.125 119.828 119.914 0.065 0.000 2.343 192 V HA -0.226 3.892 4.120 -0.004 0.000 0.247 192 V C 2.496 178.628 176.094 0.063 0.000 1.051 192 V CA 1.910 64.241 62.300 0.051 0.000 1.036 192 V CB -0.813 31.014 31.823 0.008 0.000 0.654 192 V HN 0.595 nan 8.190 nan 0.000 0.451 193 L N -0.162 121.105 121.223 0.072 0.000 2.012 193 L HA -0.185 4.153 4.340 -0.004 0.000 0.210 193 L C 2.203 179.137 176.870 0.107 0.000 1.073 193 L CA 2.191 57.075 54.840 0.074 0.000 0.748 193 L CB -0.869 41.234 42.059 0.073 0.000 0.891 193 L HN 0.345 nan 8.230 nan 0.000 0.431 194 F N -0.295 119.672 119.950 0.028 0.000 2.126 194 F HA -0.275 4.249 4.527 -0.004 0.000 0.299 194 F C 2.450 178.279 175.800 0.049 0.000 1.096 194 F CA 1.946 59.965 58.000 0.032 0.000 1.255 194 F CB -0.831 38.191 39.000 0.035 0.000 0.997 194 F HN 0.204 nan 8.300 nan 0.000 0.479 195 C N 0.256 119.582 119.300 0.044 0.000 2.440 195 C HA -0.136 4.322 4.460 -0.004 0.000 0.278 195 C C 2.690 177.645 174.990 -0.058 0.000 1.295 195 C CA 1.321 60.323 59.018 -0.026 0.000 1.738 195 C CB -1.073 26.724 27.740 0.095 0.000 1.987 195 C HN 0.615 nan 8.230 nan 0.000 0.492 196 E N 1.408 121.589 120.200 -0.033 0.000 2.077 196 E HA -0.125 4.223 4.350 -0.004 0.000 0.193 196 E C 1.793 178.368 176.600 -0.041 0.000 0.989 196 E CA 1.428 57.808 56.400 -0.034 0.000 0.800 196 E CB -0.462 29.226 29.700 -0.021 0.000 0.746 196 E HN 0.618 nan 8.360 nan 0.000 0.452 197 I N -0.325 120.195 120.570 -0.083 0.000 2.252 197 I HA -0.220 3.948 4.170 -0.004 0.000 0.245 197 I C 2.183 178.246 176.117 -0.090 0.000 1.102 197 I CA 0.763 62.010 61.300 -0.089 0.000 1.385 197 I CB -0.195 37.731 38.000 -0.123 0.000 1.064 197 I HN 0.051 nan 8.210 nan 0.000 0.414 198 V N 1.221 121.007 119.914 -0.214 0.000 2.307 198 V HA -0.271 3.846 4.120 -0.004 0.000 0.245 198 V C 1.941 178.080 176.094 0.075 0.000 1.045 198 V CA 2.280 64.499 62.300 -0.135 0.000 1.024 198 V CB -0.978 30.674 31.823 -0.285 0.000 0.651 198 V HN 0.471 nan 8.190 nan 0.000 0.449 199 N N -0.141 118.619 118.700 0.101 0.000 2.166 199 N HA -0.223 4.514 4.740 -0.004 0.000 0.186 199 N C 2.049 177.705 175.510 0.244 0.000 1.019 199 N CA 1.222 54.434 53.050 0.270 0.000 0.856 199 N CB -0.218 38.362 38.487 0.155 0.000 0.993 199 N HN 0.384 nan 8.380 nan 0.000 0.426 200 R N 0.545 121.129 120.500 0.139 0.000 2.073 200 R HA -0.156 4.181 4.340 -0.004 0.000 0.234 200 R C 2.101 178.559 176.300 0.264 0.000 1.134 200 R CA 1.200 57.389 56.100 0.148 0.000 0.952 200 R CB -0.328 30.033 30.300 0.101 0.000 0.850 200 R HN 0.468 nan 8.270 nan 0.000 0.433 201 W N 1.881 123.206 121.300 0.042 0.000 2.342 201 W HA -0.258 4.399 4.660 -0.004 0.000 0.297 201 W C 1.885 178.481 176.519 0.127 0.000 1.213 201 W CA 1.481 58.861 57.345 0.059 0.000 1.251 201 W CB 0.024 29.493 29.460 0.014 0.000 1.136 201 W HN 0.161 nan 8.180 nan 0.000 0.526 202 K N 0.684 121.190 120.400 0.176 0.000 2.062 202 K HA -0.148 4.170 4.320 -0.004 0.000 0.205 202 K C 2.141 178.810 176.600 0.115 0.000 1.051 202 K CA 1.014 57.362 56.287 0.102 0.000 0.941 202 K CB -0.315 32.296 32.500 0.185 0.000 0.719 202 K HN 0.050 nan 8.250 nan 0.000 0.440 203 R N 0.435 121.086 120.500 0.252 0.000 2.127 203 R HA -0.079 4.259 4.340 -0.004 0.000 0.238 203 R C 2.084 178.426 176.300 0.071 0.000 1.134 203 R CA 1.206 57.432 56.100 0.210 0.000 0.975 203 R CB -0.234 30.160 30.300 0.157 0.000 0.865 203 R HN 0.254 nan 8.270 nan 0.000 0.447 204 L N -0.744 120.490 121.223 0.018 0.000 2.591 204 L HA 0.171 4.508 4.340 -0.004 0.000 0.228 204 L C 1.211 177.992 176.870 -0.148 0.000 1.133 204 L CA 0.459 55.280 54.840 -0.033 0.000 0.880 204 L CB 0.262 42.339 42.059 0.031 0.000 1.033 204 L HN 0.442 nan 8.230 nan 0.000 0.450 205 G N -0.422 108.249 108.800 -0.214 0.000 2.157 205 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.239 205 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.239 205 G C 0.916 175.527 174.900 -0.481 0.000 0.982 205 G CA 0.094 45.033 45.100 -0.268 0.000 0.650 205 G HN 0.425 nan 8.290 nan 0.000 0.527 206 G N -1.196 107.031 108.800 -0.954 0.000 2.534 206 G HA2 0.216 4.174 3.960 -0.004 0.000 0.217 206 G HA3 0.216 4.174 3.960 -0.004 0.000 0.217 206 G C 0.604 174.973 174.900 -0.885 0.000 1.128 206 G CA 1.074 45.189 45.100 -1.641 0.000 0.784 206 G HN 0.739 nan 8.290 nan 0.000 0.542 207 W N 0.431 121.255 121.300 -0.793 0.000 3.274 207 W HA 0.442 5.100 4.660 -0.003 0.000 0.327 207 W C -2.798 173.552 176.519 -0.281 0.000 1.172 207 W CA -2.104 55.011 57.345 -0.383 0.000 1.217 207 W CB 1.781 31.096 29.460 -0.243 0.000 1.376 207 W HN -0.122 nan 8.180 nan 0.000 0.507 208 P HA 0.161 nan 4.420 nan 0.000 0.271 208 P C -0.146 176.699 177.300 -0.758 0.000 1.244 208 P CA 0.064 62.358 63.100 -1.344 0.000 0.793 208 P CB 0.906 32.055 31.700 -0.919 0.000 0.984 209 L N -0.015 120.752 121.223 -0.761 0.000 2.475 209 L HA 0.195 4.533 4.340 -0.004 0.000 0.253 209 L C 1.882 178.585 176.870 -0.278 0.000 1.198 209 L CA -0.011 54.612 54.840 -0.361 0.000 0.814 209 L CB 0.183 42.099 42.059 -0.239 0.000 1.134 209 L HN 0.481 nan 8.230 nan 0.000 0.478 210 S N 0.492 116.089 115.700 -0.171 0.000 2.310 210 S HA 0.155 4.623 4.470 -0.004 0.000 0.205 210 S C 0.756 175.290 174.600 -0.110 0.000 1.020 210 S CA 0.248 58.367 58.200 -0.134 0.000 0.939 210 S CB -0.209 62.934 63.200 -0.096 0.000 0.919 210 S HN 0.643 nan 8.310 nan 0.000 0.501 211 A N 2.185 124.959 122.820 -0.076 0.000 2.276 211 A HA 0.802 5.120 4.320 -0.004 0.000 0.300 211 A C 0.455 178.007 177.584 -0.054 0.000 1.235 211 A CA -0.304 51.699 52.037 -0.057 0.000 0.867 211 A CB 0.045 19.024 19.000 -0.035 0.000 1.137 211 A HN 0.924 nan 8.150 nan 0.000 0.527 212 A N 0.000 122.787 122.820 -0.055 0.000 2.254 212 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 212 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 212 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486