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 3fjm_1_A DATA FIRST_RESID 21 DATA SEQUENCE DVNLYGPGGP HTALKDIANK YSEKTGVKVN VNFGPQATWF EKAKKDADIL DATA SEQUENCE FGASDQSALA IASDFGKDFN VSKIKPLYFR EAIILTQKGN PLKIKGLKDL DATA SEQUENCE ANKKVRIVVP EGAGKSNTSG TGVWEDMIGR TQDIKTIQNF RNNIVAFVPN DATA SEQUENCE SGSARKLFAQ DQADAWITWI DWSKSNPDIG TAVAIEKDLV VYRTFNVIAK DATA SEQUENCE EGASKETQDF IAYLSSKEAK EIFKKYGWRE H 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.283 176.300 -0.029 0.000 2.045 21 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 21 D CB 0.000 40.783 40.800 -0.029 0.000 0.688 22 V N 2.156 122.027 119.914 -0.071 0.000 2.364 22 V HA 0.363 4.481 4.120 -0.002 0.000 0.272 22 V C -0.150 175.875 176.094 -0.114 0.000 1.036 22 V CA -0.541 61.706 62.300 -0.088 0.000 0.880 22 V CB 0.800 32.524 31.823 -0.165 0.000 0.991 22 V HN 0.332 nan 8.190 nan 0.000 0.460 23 N N 5.184 123.862 118.700 -0.035 0.000 2.444 23 N HA 0.525 5.263 4.740 -0.002 0.000 0.262 23 N C -0.928 174.567 175.510 -0.025 0.000 0.974 23 N CA -0.427 52.589 53.050 -0.056 0.000 0.933 23 N CB 2.258 40.782 38.487 0.060 0.000 1.137 23 N HN 0.393 nan 8.380 nan 0.000 0.498 24 L N 2.887 124.029 121.223 -0.136 0.000 2.322 24 L HA 0.483 4.822 4.340 -0.002 0.000 0.279 24 L C -0.698 176.019 176.870 -0.254 0.000 1.036 24 L CA -0.497 54.347 54.840 0.006 0.000 0.807 24 L CB 0.657 42.816 42.059 0.165 0.000 1.226 24 L HN 0.400 nan 8.230 nan 0.000 0.433 25 Y N 0.727 120.912 120.300 -0.191 0.000 2.462 25 Y HA 0.834 5.383 4.550 -0.003 0.000 0.346 25 Y C 0.557 175.708 175.900 -1.248 0.000 0.976 25 Y CA -0.636 57.010 58.100 -0.757 0.000 1.044 25 Y CB 2.571 40.434 38.460 -0.994 0.000 1.230 25 Y HN 0.649 nan 8.280 nan 0.000 0.455 26 G N 1.799 109.727 108.800 -1.454 0.000 2.342 26 G HA2 0.425 4.383 3.960 -0.002 0.000 0.297 26 G HA3 0.425 4.383 3.960 -0.002 0.000 0.297 26 G C -3.465 171.220 174.900 -0.359 0.000 1.313 26 G CA -1.205 42.996 45.100 -1.498 0.000 0.830 26 G HN 0.246 nan 8.290 nan 0.000 0.506 27 P HA 0.391 nan 4.420 nan 0.000 0.276 27 P C 0.632 178.288 177.300 0.594 0.000 1.252 27 P CA 0.097 63.459 63.100 0.435 0.000 0.802 27 P CB 0.977 32.922 31.700 0.407 0.000 1.035 28 G N -0.873 108.305 108.800 0.630 0.000 2.432 28 G HA2 0.385 4.344 3.960 -0.002 0.000 0.239 28 G HA3 0.385 4.344 3.960 -0.002 0.000 0.239 28 G C 0.766 176.071 174.900 0.675 0.000 1.291 28 G CA 0.411 45.879 45.100 0.614 0.000 0.863 28 G HN 0.812 nan 8.290 nan 0.000 0.560 29 G N 2.355 111.415 108.800 0.434 0.000 2.483 29 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.196 29 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.196 29 G C -1.364 173.522 174.900 -0.024 0.000 2.335 29 G CA 0.333 45.408 45.100 -0.041 0.000 1.576 29 G HN 0.599 nan 8.290 nan 0.000 0.499 30 P HA 0.051 nan 4.420 nan 0.000 0.230 30 P C 1.510 178.544 177.300 -0.444 0.000 1.158 30 P CA 1.482 64.544 63.100 -0.064 0.000 0.769 30 P CB -0.447 31.345 31.700 0.153 0.000 0.807 31 H N -0.615 118.221 119.070 -0.391 0.000 2.421 31 H HA -0.072 4.482 4.556 -0.003 0.000 0.298 31 H C 1.270 176.204 175.328 -0.656 0.000 1.087 31 H CA 2.088 57.791 56.048 -0.577 0.000 1.330 31 H CB -1.586 27.785 29.762 -0.651 0.000 1.388 31 H HN 0.146 nan 8.280 nan 0.000 0.526 32 T N -0.873 112.875 114.554 -1.344 0.000 2.737 32 T HA 0.055 4.404 4.350 -0.002 0.000 0.265 32 T C 2.433 176.458 174.700 -1.125 0.000 1.038 32 T CA 1.360 62.776 62.100 -1.139 0.000 1.144 32 T CB -0.760 67.464 68.868 -1.073 0.000 0.866 32 T HN 0.463 nan 8.240 nan 0.000 0.434 33 A N 1.734 123.732 122.820 -1.370 0.000 1.877 33 A HA 0.163 4.482 4.320 -0.002 0.000 0.216 33 A C 2.492 179.524 177.584 -0.920 0.000 1.186 33 A CA 1.345 52.635 52.037 -1.245 0.000 0.620 33 A CB -1.003 17.226 19.000 -1.285 0.000 0.822 33 A HN 0.525 nan 8.150 nan 0.000 0.443 34 L N -0.790 119.926 121.223 -0.846 0.000 2.083 34 L HA -0.206 4.133 4.340 -0.002 0.000 0.209 34 L C 2.606 179.264 176.870 -0.354 0.000 1.083 34 L CA 1.607 56.097 54.840 -0.584 0.000 0.752 34 L CB -0.389 41.309 42.059 -0.602 0.000 0.899 34 L HN 0.388 nan 8.230 nan 0.000 0.433 35 K N -0.256 119.924 120.400 -0.366 0.000 2.057 35 K HA -0.164 4.154 4.320 -0.002 0.000 0.206 35 K C 1.684 178.186 176.600 -0.163 0.000 1.050 35 K CA 1.411 57.567 56.287 -0.217 0.000 0.935 35 K CB -0.108 32.276 32.500 -0.193 0.000 0.715 35 K HN 0.248 nan 8.250 nan 0.000 0.439 36 D N 0.981 121.254 120.400 -0.210 0.000 2.117 36 D HA -0.125 4.514 4.640 -0.002 0.000 0.197 36 D C 1.865 178.116 176.300 -0.080 0.000 0.987 36 D CA 1.020 54.947 54.000 -0.122 0.000 0.829 36 D CB -0.178 40.563 40.800 -0.099 0.000 0.961 36 D HN 0.146 nan 8.370 nan 0.000 0.460 37 I N 1.003 121.487 120.570 -0.143 0.000 2.179 37 I HA -0.253 3.915 4.170 -0.002 0.000 0.242 37 I C 2.433 178.671 176.117 0.202 0.000 1.088 37 I CA 1.105 62.407 61.300 0.004 0.000 1.357 37 I CB -0.202 37.701 38.000 -0.161 0.000 1.051 37 I HN -0.070 nan 8.210 nan 0.000 0.409 38 A N 0.618 123.518 122.820 0.133 0.000 1.933 38 A HA -0.277 4.042 4.320 -0.002 0.000 0.218 38 A C 2.046 179.670 177.584 0.068 0.000 1.175 38 A CA 2.399 54.500 52.037 0.106 0.000 0.628 38 A CB -1.000 17.954 19.000 -0.077 0.000 0.814 38 A HN 0.508 nan 8.150 nan 0.000 0.444 39 N N -0.416 118.299 118.700 0.025 0.000 2.084 39 N HA -0.201 4.538 4.740 -0.002 0.000 0.190 39 N C 1.811 177.339 175.510 0.031 0.000 1.030 39 N CA 1.915 54.971 53.050 0.010 0.000 0.849 39 N CB -0.219 38.263 38.487 -0.008 0.000 1.012 39 N HN 0.530 nan 8.380 nan 0.000 0.423 40 K N -0.990 119.451 120.400 0.068 0.000 2.057 40 K HA -0.235 4.084 4.320 -0.002 0.000 0.207 40 K C 2.013 178.648 176.600 0.058 0.000 1.049 40 K CA 1.282 57.618 56.287 0.083 0.000 0.931 40 K CB -0.360 32.227 32.500 0.145 0.000 0.714 40 K HN 0.300 nan 8.250 nan 0.000 0.440 41 Y N 1.204 121.462 120.300 -0.071 0.000 2.145 41 Y HA -0.205 4.344 4.550 -0.002 0.000 0.286 41 Y C 2.319 178.113 175.900 -0.176 0.000 1.145 41 Y CA 2.025 59.955 58.100 -0.284 0.000 1.148 41 Y CB -0.316 37.998 38.460 -0.243 0.000 0.981 41 Y HN 0.073 nan 8.280 nan 0.000 0.507 42 S N 0.093 115.773 115.700 -0.033 0.000 2.368 42 S HA -0.181 4.288 4.470 -0.002 0.000 0.225 42 S C 1.810 176.330 174.600 -0.133 0.000 1.030 42 S CA 1.339 59.480 58.200 -0.098 0.000 0.999 42 S CB -0.265 62.909 63.200 -0.043 0.000 0.844 42 S HN 0.490 nan 8.310 nan 0.000 0.459 43 E N 1.055 121.199 120.200 -0.094 0.000 2.110 43 E HA -0.119 4.229 4.350 -0.002 0.000 0.193 43 E C 2.081 178.612 176.600 -0.115 0.000 0.988 43 E CA 0.780 57.132 56.400 -0.081 0.000 0.804 43 E CB -0.134 29.539 29.700 -0.044 0.000 0.745 43 E HN 0.340 nan 8.360 nan 0.000 0.458 44 K N 0.468 120.764 120.400 -0.173 0.000 2.067 44 K HA -0.059 4.260 4.320 -0.002 0.000 0.203 44 K C 2.058 178.511 176.600 -0.246 0.000 1.048 44 K CA 1.687 57.860 56.287 -0.190 0.000 0.954 44 K CB 0.045 32.427 32.500 -0.198 0.000 0.737 44 K HN 0.213 nan 8.250 nan 0.000 0.444 45 T N -4.050 110.267 114.554 -0.394 0.000 3.015 45 T HA 0.194 4.543 4.350 -0.002 0.000 0.250 45 T C 1.353 175.912 174.700 -0.235 0.000 1.057 45 T CA 0.886 62.757 62.100 -0.381 0.000 1.066 45 T CB 0.388 68.845 68.868 -0.686 0.000 0.959 45 T HN 0.330 nan 8.240 nan 0.000 0.488 46 G N 0.928 109.607 108.800 -0.202 0.000 2.176 46 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.253 46 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.253 46 G C 0.059 174.901 174.900 -0.096 0.000 0.979 46 G CA 0.000 45.028 45.100 -0.120 0.000 0.641 46 G HN 0.736 nan 8.290 nan 0.000 0.530 47 V N 1.387 121.231 119.914 -0.116 0.000 2.461 47 V HA 0.373 4.491 4.120 -0.002 0.000 0.275 47 V C 0.917 176.991 176.094 -0.033 0.000 1.047 47 V CA -0.233 62.043 62.300 -0.040 0.000 0.955 47 V CB 1.576 33.429 31.823 0.050 0.000 0.988 47 V HN 0.376 nan 8.190 nan 0.000 0.471 48 K N 4.210 124.585 120.400 -0.041 0.000 2.349 48 K HA 0.450 4.768 4.320 -0.002 0.000 0.288 48 K C -1.090 175.449 176.600 -0.101 0.000 1.058 48 K CA -0.267 55.984 56.287 -0.059 0.000 0.953 48 K CB 0.857 33.328 32.500 -0.047 0.000 0.997 48 K HN 0.523 nan 8.250 nan 0.000 0.477 49 V N 5.336 125.160 119.914 -0.149 0.000 2.407 49 V HA 0.237 4.356 4.120 -0.002 0.000 0.291 49 V C -0.727 175.232 176.094 -0.224 0.000 1.018 49 V CA -1.137 60.991 62.300 -0.287 0.000 0.842 49 V CB 1.484 32.966 31.823 -0.569 0.000 0.996 49 V HN 0.782 nan 8.190 nan 0.000 0.426 50 N N 3.458 122.038 118.700 -0.200 0.000 2.419 50 N HA 0.461 5.200 4.740 -0.002 0.000 0.277 50 N C -0.676 174.727 175.510 -0.178 0.000 1.006 50 N CA -0.336 52.620 53.050 -0.156 0.000 0.923 50 N CB 2.415 40.822 38.487 -0.133 0.000 1.140 50 N HN 0.383 nan 8.380 nan 0.000 0.488 51 V N 3.288 123.134 119.914 -0.114 0.000 2.294 51 V HA 0.236 4.355 4.120 -0.002 0.000 0.272 51 V C 0.040 176.151 176.094 0.029 0.000 1.027 51 V CA -0.845 61.423 62.300 -0.054 0.000 0.823 51 V CB 0.160 31.947 31.823 -0.060 0.000 1.030 51 V HN 0.498 nan 8.190 nan 0.000 0.457 52 N N 5.516 124.128 118.700 -0.147 0.000 2.456 52 N HA 0.660 5.399 4.740 -0.002 0.000 0.288 52 N C -0.709 174.772 175.510 -0.047 0.000 1.059 52 N CA -0.098 52.822 53.050 -0.217 0.000 0.946 52 N CB 2.340 40.396 38.487 -0.718 0.000 1.150 52 N HN 0.637 nan 8.380 nan 0.000 0.479 53 F N -1.351 118.541 119.950 -0.096 0.000 2.662 53 F HA 0.844 5.369 4.527 -0.003 0.000 0.312 53 F C 0.123 176.045 175.800 0.204 0.000 1.113 53 F CA -0.671 57.341 58.000 0.019 0.000 0.951 53 F CB 1.318 40.362 39.000 0.074 0.000 1.344 53 F HN 0.661 nan 8.300 nan 0.000 0.462 54 G N 0.506 109.572 108.800 0.443 0.000 2.334 54 G HA2 0.290 4.248 3.960 -0.002 0.000 0.315 54 G HA3 0.290 4.248 3.960 -0.002 0.000 0.315 54 G C -3.521 171.667 174.900 0.480 0.000 1.284 54 G CA -1.001 44.312 45.100 0.356 0.000 0.985 54 G HN 0.585 nan 8.290 nan 0.000 0.504 55 P HA 0.138 nan 4.420 nan 0.000 0.264 55 P C 0.875 178.064 177.300 -0.185 0.000 1.183 55 P CA 0.222 63.371 63.100 0.082 0.000 0.763 55 P CB 0.855 32.569 31.700 0.024 0.000 0.807 56 Q N 3.803 123.398 119.800 -0.343 0.000 2.112 56 Q HA -0.279 4.059 4.340 -0.002 0.000 0.206 56 Q C 1.760 177.164 176.000 -0.994 0.000 0.987 56 Q CA 2.170 57.366 55.803 -1.012 0.000 0.858 56 Q CB -0.485 27.851 28.738 -0.669 0.000 0.905 56 Q HN 0.543 nan 8.270 nan 0.000 0.420 57 A N 0.178 122.700 122.820 -0.496 0.000 2.019 57 A HA -0.180 4.138 4.320 -0.002 0.000 0.219 57 A C 2.140 179.594 177.584 -0.217 0.000 1.164 57 A CA 1.880 53.737 52.037 -0.300 0.000 0.644 57 A CB -0.913 17.979 19.000 -0.180 0.000 0.805 57 A HN 0.691 nan 8.150 nan 0.000 0.449 58 T N -3.857 110.554 114.554 -0.238 0.000 3.023 58 T HA -0.077 4.271 4.350 -0.002 0.000 0.266 58 T C 1.366 176.121 174.700 0.091 0.000 1.093 58 T CA 1.011 63.082 62.100 -0.047 0.000 1.129 58 T CB -0.419 68.469 68.868 0.033 0.000 0.899 58 T HN 0.919 nan 8.240 nan 0.000 0.491 59 W N -1.552 119.830 121.300 0.137 0.000 2.534 59 W HA 0.411 5.069 4.660 -0.003 0.000 0.339 59 W C 0.972 177.569 176.519 0.131 0.000 0.961 59 W CA -0.914 56.540 57.345 0.181 0.000 1.545 59 W CB -0.623 29.040 29.460 0.337 0.000 1.104 59 W HN 0.036 nan 8.180 nan 0.000 0.538 60 F N 3.764 123.585 119.950 -0.216 0.000 2.065 60 F HA -0.204 4.321 4.527 -0.003 0.000 0.298 60 F C 2.277 178.021 175.800 -0.093 0.000 1.112 60 F CA 2.287 60.149 58.000 -0.230 0.000 1.212 60 F CB -0.360 38.379 39.000 -0.434 0.000 0.975 60 F HN -0.269 nan 8.300 nan 0.000 0.476 61 E N 0.343 120.439 120.200 -0.174 0.000 2.110 61 E HA -0.196 4.152 4.350 -0.002 0.000 0.193 61 E C 2.114 178.632 176.600 -0.137 0.000 0.988 61 E CA 1.238 57.488 56.400 -0.250 0.000 0.804 61 E CB -0.403 29.228 29.700 -0.115 0.000 0.745 61 E HN 0.377 nan 8.360 nan 0.000 0.458 62 K N 1.046 121.441 120.400 -0.009 0.000 2.057 62 K HA -0.004 4.315 4.320 -0.002 0.000 0.206 62 K C 2.066 178.630 176.600 -0.060 0.000 1.050 62 K CA 1.223 57.536 56.287 0.044 0.000 0.935 62 K CB -0.366 32.252 32.500 0.195 0.000 0.715 62 K HN 0.109 nan 8.250 nan 0.000 0.439 63 A N 1.315 123.987 122.820 -0.245 0.000 1.972 63 A HA -0.200 4.118 4.320 -0.002 0.000 0.219 63 A C 1.724 179.332 177.584 0.040 0.000 1.169 63 A CA 1.513 53.241 52.037 -0.516 0.000 0.635 63 A CB -0.353 18.391 19.000 -0.426 0.000 0.810 63 A HN 0.211 nan 8.150 nan 0.000 0.446 64 K N -0.251 120.155 120.400 0.009 0.000 2.281 64 K HA -0.153 4.165 4.320 -0.002 0.000 0.203 64 K C 1.769 178.395 176.600 0.043 0.000 1.046 64 K CA 1.579 57.875 56.287 0.016 0.000 0.938 64 K CB -0.096 32.240 32.500 -0.273 0.000 0.737 64 K HN 0.518 nan 8.250 nan 0.000 0.458 65 K N 0.257 120.668 120.400 0.018 0.000 2.168 65 K HA -0.065 4.253 4.320 -0.002 0.000 0.201 65 K C 0.871 177.510 176.600 0.065 0.000 1.049 65 K CA 1.411 57.718 56.287 0.033 0.000 0.974 65 K CB 0.291 32.808 32.500 0.028 0.000 0.792 65 K HN 0.195 nan 8.250 nan 0.000 0.463 66 D N -0.812 119.647 120.400 0.098 0.000 2.562 66 D HA 0.104 4.742 4.640 -0.002 0.000 0.246 66 D C -0.316 176.114 176.300 0.217 0.000 1.347 66 D CA -0.449 53.634 54.000 0.138 0.000 0.800 66 D CB -0.062 40.829 40.800 0.151 0.000 1.111 66 D HN 0.012 nan 8.370 nan 0.000 0.508 67 A N 0.727 123.674 122.820 0.211 0.000 2.522 67 A HA 0.202 4.520 4.320 -0.002 0.000 0.256 67 A C 0.778 178.522 177.584 0.266 0.000 1.086 67 A CA 0.112 52.337 52.037 0.314 0.000 0.763 67 A CB 0.314 19.403 19.000 0.147 0.000 1.024 67 A HN 0.134 nan 8.150 nan 0.000 0.502 68 D N 1.530 122.074 120.400 0.240 0.000 2.324 68 D HA 0.183 4.821 4.640 -0.002 0.000 0.212 68 D C 0.165 176.599 176.300 0.223 0.000 0.984 68 D CA 1.225 55.316 54.000 0.153 0.000 0.885 68 D CB 0.334 41.191 40.800 0.096 0.000 0.996 68 D HN 0.591 nan 8.370 nan 0.000 0.505 69 I N 1.220 121.947 120.570 0.263 0.000 2.656 69 I HA 0.231 4.399 4.170 -0.002 0.000 0.292 69 I C -0.970 175.232 176.117 0.142 0.000 1.144 69 I CA -0.608 60.842 61.300 0.251 0.000 1.038 69 I CB 2.933 41.071 38.000 0.230 0.000 1.244 69 I HN -0.325 nan 8.210 nan 0.000 0.420 70 L N 6.027 127.232 121.223 -0.030 0.000 2.296 70 L HA 0.540 4.878 4.340 -0.002 0.000 0.286 70 L C -0.650 176.157 176.870 -0.105 0.000 1.023 70 L CA -0.660 54.032 54.840 -0.247 0.000 0.812 70 L CB 0.994 42.705 42.059 -0.580 0.000 1.223 70 L HN 0.453 nan 8.230 nan 0.000 0.421 71 F N 0.729 120.615 119.950 -0.106 0.000 2.470 71 F HA 0.955 5.480 4.527 -0.003 0.000 0.329 71 F C 0.291 176.026 175.800 -0.109 0.000 1.072 71 F CA -0.810 57.095 58.000 -0.158 0.000 0.989 71 F CB 1.436 40.431 39.000 -0.009 0.000 1.193 71 F HN 0.360 nan 8.300 nan 0.000 0.481 72 G N -0.442 108.331 108.800 -0.045 0.000 2.574 72 G HA2 0.575 4.533 3.960 -0.002 0.000 0.299 72 G HA3 0.575 4.533 3.960 -0.002 0.000 0.299 72 G C -0.787 174.207 174.900 0.157 0.000 1.298 72 G CA -0.706 44.404 45.100 0.017 0.000 0.952 72 G HN 1.097 nan 8.290 nan 0.000 0.477 73 A N -0.334 122.627 122.820 0.234 0.000 2.390 73 A HA 0.654 4.972 4.320 -0.002 0.000 0.232 73 A C 0.990 178.666 177.584 0.153 0.000 1.233 73 A CA 1.017 53.238 52.037 0.306 0.000 0.907 73 A CB -0.168 19.076 19.000 0.405 0.000 0.967 73 A HN 1.883 nan 8.150 nan 0.000 0.512 74 S N -2.346 113.428 115.700 0.124 0.000 2.636 74 S HA 0.279 4.747 4.470 -0.002 0.000 0.266 74 S C -0.082 174.560 174.600 0.069 0.000 1.147 74 S CA 0.066 58.318 58.200 0.086 0.000 0.815 74 S CB 0.552 63.834 63.200 0.137 0.000 1.119 74 S HN 0.017 nan 8.310 nan 0.000 0.470 75 D N 0.366 120.803 120.400 0.061 0.000 2.120 75 D HA -0.104 4.535 4.640 -0.002 0.000 0.202 75 D C 1.820 178.147 176.300 0.045 0.000 0.972 75 D CA 1.982 56.005 54.000 0.038 0.000 0.837 75 D CB 0.028 40.846 40.800 0.030 0.000 0.989 75 D HN 0.691 nan 8.370 nan 0.000 0.469 76 Q N 0.966 120.804 119.800 0.063 0.000 2.135 76 Q HA -0.139 4.200 4.340 -0.002 0.000 0.204 76 Q C 2.067 178.106 176.000 0.065 0.000 0.981 76 Q CA 2.435 58.275 55.803 0.061 0.000 0.856 76 Q CB -0.948 27.831 28.738 0.069 0.000 0.902 76 Q HN 0.192 nan 8.270 nan 0.000 0.425 77 S N 0.259 116.012 115.700 0.089 0.000 2.387 77 S HA 0.093 4.561 4.470 -0.002 0.000 0.226 77 S C 2.180 176.821 174.600 0.069 0.000 1.026 77 S CA 0.561 58.817 58.200 0.095 0.000 0.972 77 S CB -0.675 62.612 63.200 0.145 0.000 0.814 77 S HN 0.552 nan 8.310 nan 0.000 0.477 78 A N 2.000 124.850 122.820 0.051 0.000 1.902 78 A HA 0.102 4.420 4.320 -0.002 0.000 0.217 78 A C 2.226 179.816 177.584 0.010 0.000 1.181 78 A CA 1.502 53.547 52.037 0.013 0.000 0.623 78 A CB -0.911 18.076 19.000 -0.022 0.000 0.818 78 A HN 0.525 nan 8.150 nan 0.000 0.443 79 L N -0.153 121.082 121.223 0.020 0.000 2.046 79 L HA -0.087 4.251 4.340 -0.002 0.000 0.208 79 L C 2.620 179.510 176.870 0.033 0.000 1.077 79 L CA 2.258 57.112 54.840 0.024 0.000 0.747 79 L CB -0.789 41.286 42.059 0.025 0.000 0.896 79 L HN 0.341 nan 8.230 nan 0.000 0.432 80 A N -0.131 122.708 122.820 0.032 0.000 1.858 80 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 80 A C 2.286 179.886 177.584 0.025 0.000 1.190 80 A CA 2.207 54.257 52.037 0.022 0.000 0.617 80 A CB -0.922 18.087 19.000 0.015 0.000 0.827 80 A HN 0.507 nan 8.150 nan 0.000 0.443 81 I N -0.312 120.285 120.570 0.045 0.000 2.179 81 I HA -0.275 3.894 4.170 -0.002 0.000 0.242 81 I C 2.976 179.213 176.117 0.200 0.000 1.088 81 I CA 1.095 62.454 61.300 0.098 0.000 1.357 81 I CB -0.368 37.720 38.000 0.147 0.000 1.051 81 I HN 0.369 nan 8.210 nan 0.000 0.409 82 A N -0.008 122.862 122.820 0.084 0.000 1.933 82 A HA -0.188 4.130 4.320 -0.002 0.000 0.218 82 A C 2.451 180.151 177.584 0.192 0.000 1.175 82 A CA 2.057 54.119 52.037 0.040 0.000 0.628 82 A CB -0.660 18.310 19.000 -0.050 0.000 0.814 82 A HN 0.388 nan 8.150 nan 0.000 0.444 83 S N 0.234 116.017 115.700 0.138 0.000 2.399 83 S HA -0.133 4.336 4.470 -0.002 0.000 0.231 83 S C 1.366 176.055 174.600 0.149 0.000 1.022 83 S CA 1.294 59.570 58.200 0.128 0.000 0.983 83 S CB -0.376 62.865 63.200 0.069 0.000 0.803 83 S HN 0.592 nan 8.310 nan 0.000 0.480 84 D N 0.480 120.965 120.400 0.141 0.000 2.310 84 D HA -0.000 4.638 4.640 -0.002 0.000 0.212 84 D C 0.834 177.226 176.300 0.152 0.000 0.965 84 D CA 0.717 54.751 54.000 0.056 0.000 0.879 84 D CB -0.201 40.464 40.800 -0.225 0.000 0.921 84 D HN 0.431 nan 8.370 nan 0.000 0.510 85 F N 0.108 120.193 119.950 0.225 0.000 2.765 85 F HA 0.229 4.754 4.527 -0.003 0.000 0.302 85 F C 1.987 177.913 175.800 0.210 0.000 1.111 85 F CA 0.083 58.239 58.000 0.260 0.000 1.359 85 F CB 0.074 39.258 39.000 0.307 0.000 1.097 85 F HN -0.053 nan 8.300 nan 0.000 0.577 86 G N 1.828 110.800 108.800 0.287 0.000 2.614 86 G HA2 -0.496 3.463 3.960 -0.002 0.000 0.303 86 G HA3 -0.496 3.463 3.960 -0.002 0.000 0.303 86 G C 1.103 176.127 174.900 0.208 0.000 1.270 86 G CA 0.867 46.084 45.100 0.194 0.000 0.988 86 G HN 0.424 nan 8.290 nan 0.000 0.551 87 K N 0.794 121.279 120.400 0.142 0.000 2.442 87 K HA 0.133 4.451 4.320 -0.002 0.000 0.198 87 K C 1.553 178.206 176.600 0.087 0.000 1.042 87 K CA 2.019 58.367 56.287 0.101 0.000 0.958 87 K CB -0.133 32.403 32.500 0.059 0.000 0.766 87 K HN 0.387 nan 8.250 nan 0.000 0.474 88 D N 0.043 120.531 120.400 0.147 0.000 2.178 88 D HA -0.047 4.591 4.640 -0.002 0.000 0.201 88 D C -0.337 175.838 176.300 -0.209 0.000 0.980 88 D CA 1.010 55.028 54.000 0.031 0.000 0.842 88 D CB 0.017 40.952 40.800 0.225 0.000 0.948 88 D HN 0.229 nan 8.370 nan 0.000 0.472 89 F N -0.362 119.633 119.950 0.075 0.000 2.565 89 F HA 0.262 4.787 4.527 -0.003 0.000 0.313 89 F C 0.298 176.125 175.800 0.045 0.000 1.091 89 F CA -1.111 56.910 58.000 0.035 0.000 0.915 89 F CB 1.540 40.542 39.000 0.004 0.000 1.208 89 F HN -0.395 nan 8.300 nan 0.000 0.453 90 N N 1.681 120.490 118.700 0.182 0.000 2.527 90 N HA 0.288 5.026 4.740 -0.002 0.000 0.236 90 N C 0.944 176.527 175.510 0.121 0.000 0.999 90 N CA -0.413 52.709 53.050 0.120 0.000 0.935 90 N CB 1.210 39.734 38.487 0.063 0.000 1.132 90 N HN 0.613 nan 8.380 nan 0.000 0.511 91 V N 1.430 121.412 119.914 0.113 0.000 2.828 91 V HA -0.200 3.918 4.120 -0.002 0.000 0.260 91 V C 1.964 178.089 176.094 0.052 0.000 1.101 91 V CA 2.003 64.352 62.300 0.082 0.000 1.123 91 V CB -0.934 30.931 31.823 0.070 0.000 0.704 91 V HN 0.708 nan 8.190 nan 0.000 0.493 92 S N 0.313 116.041 115.700 0.047 0.000 2.507 92 S HA -0.069 4.399 4.470 -0.002 0.000 0.235 92 S C 1.549 176.163 174.600 0.023 0.000 0.988 92 S CA 1.081 59.298 58.200 0.029 0.000 0.944 92 S CB -0.617 62.598 63.200 0.025 0.000 0.762 92 S HN 0.793 nan 8.310 nan 0.000 0.526 93 K N 0.679 121.100 120.400 0.036 0.000 2.437 93 K HA 0.370 4.689 4.320 -0.002 0.000 0.205 93 K C -0.346 176.266 176.600 0.019 0.000 1.026 93 K CA -0.226 56.078 56.287 0.029 0.000 1.153 93 K CB 0.083 32.608 32.500 0.042 0.000 0.863 93 K HN 0.440 nan 8.250 nan 0.000 0.502 94 I N 2.627 123.202 120.570 0.008 0.000 2.618 94 I HA -0.055 4.114 4.170 -0.002 0.000 0.284 94 I C 0.206 176.298 176.117 -0.041 0.000 1.146 94 I CA 0.356 61.644 61.300 -0.021 0.000 1.425 94 I CB 0.397 38.382 38.000 -0.025 0.000 1.383 94 I HN -0.129 nan 8.210 nan 0.000 0.562 95 K N 7.830 128.187 120.400 -0.070 0.000 2.464 95 K HA 0.411 4.730 4.320 -0.002 0.000 0.252 95 K C -2.545 173.981 176.600 -0.124 0.000 1.000 95 K CA -2.067 54.170 56.287 -0.085 0.000 0.951 95 K CB 1.211 33.664 32.500 -0.077 0.000 1.183 95 K HN 0.142 nan 8.250 nan 0.000 0.445 96 P HA 0.226 nan 4.420 nan 0.000 0.276 96 P C 0.281 177.500 177.300 -0.134 0.000 1.235 96 P CA -0.186 62.857 63.100 -0.095 0.000 0.772 96 P CB 0.843 32.515 31.700 -0.047 0.000 0.871 97 L N 1.658 122.792 121.223 -0.148 0.000 2.694 97 L HA 0.284 4.623 4.340 -0.002 0.000 0.228 97 L C -0.047 176.389 176.870 -0.723 0.000 1.048 97 L CA 0.360 54.959 54.840 -0.401 0.000 0.887 97 L CB 0.193 42.044 42.059 -0.348 0.000 1.265 97 L HN 0.325 nan 8.230 nan 0.000 0.492 98 Y N -0.835 119.441 120.300 -0.040 0.000 2.644 98 Y HA 0.535 5.084 4.550 -0.001 0.000 0.338 98 Y C -0.614 175.435 175.900 0.247 0.000 1.119 98 Y CA -1.444 56.633 58.100 -0.038 0.000 1.060 98 Y CB 1.851 40.160 38.460 -0.252 0.000 1.294 98 Y HN -0.067 nan 8.280 nan 0.000 0.472 99 F N -0.234 119.947 119.950 0.385 0.000 2.629 99 F HA 0.948 5.474 4.527 -0.001 0.000 0.316 99 F C -1.115 174.828 175.800 0.238 0.000 1.081 99 F CA -1.111 57.072 58.000 0.305 0.000 0.954 99 F CB 1.830 40.931 39.000 0.168 0.000 1.337 99 F HN 0.438 nan 8.300 nan 0.000 0.474 100 R N 0.852 121.534 120.500 0.305 0.000 2.764 100 R HA 0.364 4.703 4.340 -0.002 0.000 0.270 100 R C -1.493 175.011 176.300 0.340 0.000 1.014 100 R CA -0.615 55.553 56.100 0.113 0.000 0.904 100 R CB 1.375 31.386 30.300 -0.481 0.000 1.236 100 R HN 0.880 nan 8.270 nan 0.000 0.466 101 E N 1.639 122.024 120.200 0.309 0.000 2.313 101 E HA 0.510 4.859 4.350 -0.002 0.000 0.272 101 E C -0.615 176.122 176.600 0.227 0.000 1.038 101 E CA -0.561 55.916 56.400 0.129 0.000 0.863 101 E CB 1.414 31.117 29.700 0.005 0.000 1.060 101 E HN 0.664 nan 8.360 nan 0.000 0.402 102 A N 3.432 126.325 122.820 0.122 0.000 2.386 102 A HA 0.504 4.822 4.320 -0.002 0.000 0.248 102 A C 0.513 177.996 177.584 -0.168 0.000 1.082 102 A CA -0.337 51.613 52.037 -0.146 0.000 0.789 102 A CB -0.081 18.680 19.000 -0.398 0.000 1.025 102 A HN 0.703 nan 8.150 nan 0.000 0.490 103 I N -1.920 118.504 120.570 -0.242 0.000 3.174 103 I HA 0.688 4.856 4.170 -0.002 0.000 0.313 103 I C -0.984 174.990 176.117 -0.238 0.000 1.155 103 I CA -1.199 59.986 61.300 -0.193 0.000 0.977 103 I CB 2.084 39.989 38.000 -0.159 0.000 1.248 103 I HN 0.439 nan 8.210 nan 0.000 0.453 104 I N 3.263 123.737 120.570 -0.160 0.000 2.321 104 I HA 0.336 4.505 4.170 -0.002 0.000 0.291 104 I C -0.839 175.182 176.117 -0.161 0.000 0.998 104 I CA -0.608 60.607 61.300 -0.141 0.000 1.227 104 I CB 1.638 39.611 38.000 -0.045 0.000 1.368 104 I HN 0.359 nan 8.210 nan 0.000 0.466 105 L N 7.748 128.820 121.223 -0.252 0.000 2.264 105 L HA 0.472 4.811 4.340 -0.002 0.000 0.289 105 L C 0.415 177.272 176.870 -0.020 0.000 1.044 105 L CA 0.227 54.922 54.840 -0.242 0.000 0.807 105 L CB 1.213 42.939 42.059 -0.555 0.000 1.192 105 L HN 0.732 nan 8.230 nan 0.000 0.425 106 T N 1.309 115.946 114.554 0.138 0.000 2.952 106 T HA 0.496 4.844 4.350 -0.002 0.000 0.286 106 T C 0.002 174.976 174.700 0.456 0.000 1.024 106 T CA -0.975 61.297 62.100 0.287 0.000 1.029 106 T CB 1.093 70.042 68.868 0.135 0.000 1.094 106 T HN 0.495 nan 8.240 nan 0.000 0.515 107 Q N 0.992 120.972 119.800 0.300 0.000 2.386 107 Q HA 0.147 4.485 4.340 -0.002 0.000 0.282 107 Q C 0.052 176.128 176.000 0.127 0.000 1.050 107 Q CA -0.124 55.755 55.803 0.126 0.000 0.918 107 Q CB 0.444 29.139 28.738 -0.071 0.000 1.266 107 Q HN 0.677 nan 8.270 nan 0.000 0.423 108 K N 0.465 120.932 120.400 0.112 0.000 2.504 108 K HA 0.039 4.358 4.320 -0.002 0.000 0.278 108 K C 0.854 177.486 176.600 0.054 0.000 1.025 108 K CA 1.496 57.837 56.287 0.089 0.000 1.093 108 K CB -0.437 32.108 32.500 0.076 0.000 0.873 108 K HN 0.779 nan 8.250 nan 0.000 0.483 109 G N 3.532 112.362 108.800 0.050 0.000 2.213 109 G HA2 -0.327 3.631 3.960 -0.002 0.000 0.236 109 G HA3 -0.327 3.631 3.960 -0.002 0.000 0.236 109 G C 0.111 175.030 174.900 0.031 0.000 0.991 109 G CA 0.193 45.313 45.100 0.033 0.000 0.629 109 G HN 0.986 nan 8.290 nan 0.000 0.517 110 N N -0.076 118.650 118.700 0.043 0.000 2.667 110 N HA -0.140 4.598 4.740 -0.002 0.000 0.263 110 N C -0.306 175.218 175.510 0.023 0.000 1.038 110 N CA 1.328 54.401 53.050 0.040 0.000 0.749 110 N CB -0.299 38.209 38.487 0.035 0.000 0.892 110 N HN 0.426 nan 8.380 nan 0.000 0.546 111 P HA -0.139 nan 4.420 nan 0.000 0.218 111 P C 1.357 178.658 177.300 0.002 0.000 1.148 111 P CA 1.015 64.118 63.100 0.005 0.000 0.822 111 P CB 0.145 31.842 31.700 -0.004 0.000 0.784 112 L N -1.059 120.166 121.223 0.004 0.000 2.611 112 L HA 0.151 4.489 4.340 -0.002 0.000 0.229 112 L C 0.422 177.295 176.870 0.004 0.000 1.137 112 L CA -0.057 54.783 54.840 -0.001 0.000 0.901 112 L CB -0.588 41.468 42.059 -0.006 0.000 1.098 112 L HN -0.122 nan 8.230 nan 0.000 0.456 113 K N 0.775 121.181 120.400 0.009 0.000 3.148 113 K HA -0.172 4.146 4.320 -0.002 0.000 0.267 113 K C -0.109 176.498 176.600 0.012 0.000 0.996 113 K CA 0.690 56.983 56.287 0.011 0.000 0.737 113 K CB -2.132 30.372 32.500 0.008 0.000 1.308 113 K HN 0.354 nan 8.250 nan 0.000 0.470 114 I N 1.445 122.025 120.570 0.015 0.000 2.618 114 I HA -0.064 4.105 4.170 -0.002 0.000 0.284 114 I C 1.598 177.726 176.117 0.019 0.000 1.146 114 I CA 0.360 61.670 61.300 0.017 0.000 1.425 114 I CB 0.467 38.480 38.000 0.021 0.000 1.383 114 I HN 0.005 nan 8.210 nan 0.000 0.562 115 K N 4.523 124.936 120.400 0.021 0.000 2.374 115 K HA 0.410 4.729 4.320 -0.002 0.000 0.202 115 K C 0.445 177.059 176.600 0.023 0.000 1.040 115 K CA 0.029 56.328 56.287 0.020 0.000 1.085 115 K CB 1.192 33.703 32.500 0.019 0.000 0.873 115 K HN 0.928 nan 8.250 nan 0.000 0.539 116 G N 0.062 108.881 108.800 0.032 0.000 2.352 116 G HA2 -0.001 3.957 3.960 -0.002 0.000 0.283 116 G HA3 -0.001 3.957 3.960 -0.002 0.000 0.283 116 G C 0.084 175.030 174.900 0.075 0.000 1.308 116 G CA -0.842 44.280 45.100 0.038 0.000 0.892 116 G HN -0.046 nan 8.290 nan 0.000 0.504 117 L N 0.080 121.354 121.223 0.083 0.000 2.072 117 L HA 0.032 4.371 4.340 -0.002 0.000 0.205 117 L C 3.007 179.990 176.870 0.189 0.000 1.079 117 L CA 1.438 56.376 54.840 0.163 0.000 0.752 117 L CB -0.370 41.710 42.059 0.036 0.000 0.906 117 L HN 0.557 nan 8.230 nan 0.000 0.436 118 K N -0.138 120.323 120.400 0.102 0.000 2.097 118 K HA -0.221 4.097 4.320 -0.002 0.000 0.206 118 K C 1.711 178.368 176.600 0.095 0.000 1.049 118 K CA 1.657 58.002 56.287 0.096 0.000 0.933 118 K CB -0.185 32.348 32.500 0.055 0.000 0.717 118 K HN 0.174 nan 8.250 nan 0.000 0.442 119 D N 1.129 121.574 120.400 0.075 0.000 2.117 119 D HA -0.117 4.521 4.640 -0.002 0.000 0.197 119 D C 1.812 178.143 176.300 0.051 0.000 0.987 119 D CA 0.893 54.925 54.000 0.053 0.000 0.829 119 D CB 0.004 40.827 40.800 0.038 0.000 0.961 119 D HN 0.050 nan 8.370 nan 0.000 0.460 120 L N -0.038 121.232 121.223 0.079 0.000 2.042 120 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 120 L C 2.529 179.397 176.870 -0.003 0.000 1.076 120 L CA 1.225 56.078 54.840 0.021 0.000 0.749 120 L CB -0.485 41.598 42.059 0.041 0.000 0.893 120 L HN 0.064 nan 8.230 nan 0.000 0.432 121 A N -0.063 122.840 122.820 0.139 0.000 1.933 121 A HA -0.186 4.132 4.320 -0.002 0.000 0.218 121 A C 1.993 179.608 177.584 0.052 0.000 1.175 121 A CA 1.771 53.889 52.037 0.135 0.000 0.628 121 A CB -0.430 18.711 19.000 0.236 0.000 0.814 121 A HN 0.433 nan 8.150 nan 0.000 0.444 122 N N -0.073 118.654 118.700 0.045 0.000 2.333 122 N HA 0.017 4.756 4.740 -0.002 0.000 0.178 122 N C 0.484 175.996 175.510 0.003 0.000 1.018 122 N CA 0.721 53.786 53.050 0.025 0.000 0.882 122 N CB -0.028 38.476 38.487 0.028 0.000 0.984 122 N HN 0.529 nan 8.380 nan 0.000 0.434 123 K N 0.808 121.202 120.400 -0.010 0.000 2.109 123 K HA 0.289 4.607 4.320 -0.002 0.000 0.243 123 K C -0.097 176.475 176.600 -0.046 0.000 1.006 123 K CA -0.420 55.852 56.287 -0.024 0.000 0.917 123 K CB 1.030 33.516 32.500 -0.023 0.000 1.081 123 K HN -0.158 nan 8.250 nan 0.000 0.468 124 K N 1.972 122.344 120.400 -0.046 0.000 2.257 124 K HA 0.202 4.521 4.320 -0.002 0.000 0.270 124 K C -0.702 175.854 176.600 -0.072 0.000 1.098 124 K CA -0.432 55.819 56.287 -0.060 0.000 0.943 124 K CB 0.513 32.985 32.500 -0.046 0.000 1.316 124 K HN 0.354 nan 8.250 nan 0.000 0.447 125 V N -0.276 119.576 119.914 -0.103 0.000 3.114 125 V HA 0.533 4.651 4.120 -0.002 0.000 0.308 125 V C -0.842 175.162 176.094 -0.149 0.000 1.168 125 V CA -1.452 60.782 62.300 -0.110 0.000 1.015 125 V CB 1.991 33.751 31.823 -0.105 0.000 1.050 125 V HN 0.569 nan 8.190 nan 0.000 0.433 126 R N 2.371 122.793 120.500 -0.130 0.000 2.207 126 R HA 0.739 5.077 4.340 -0.002 0.000 0.334 126 R C -0.901 175.302 176.300 -0.162 0.000 1.013 126 R CA -0.301 55.708 56.100 -0.152 0.000 0.858 126 R CB 1.310 31.539 30.300 -0.118 0.000 1.094 126 R HN 0.725 nan 8.270 nan 0.000 0.457 127 I N 2.677 123.096 120.570 -0.252 0.000 2.441 127 I HA 0.340 4.508 4.170 -0.002 0.000 0.295 127 I C -0.394 175.558 176.117 -0.275 0.000 0.994 127 I CA -1.102 60.039 61.300 -0.265 0.000 1.144 127 I CB 2.030 39.756 38.000 -0.457 0.000 1.314 127 I HN 0.234 nan 8.210 nan 0.000 0.445 128 V N 7.649 127.465 119.914 -0.163 0.000 2.513 128 V HA 0.753 4.871 4.120 -0.002 0.000 0.299 128 V C -0.666 175.355 176.094 -0.123 0.000 1.035 128 V CA -0.380 61.797 62.300 -0.205 0.000 0.889 128 V CB 2.001 33.703 31.823 -0.203 0.000 0.988 128 V HN 0.538 nan 8.190 nan 0.000 0.440 129 V N 4.436 124.242 119.914 -0.181 0.000 2.841 129 V HA 0.798 4.917 4.120 -0.002 0.000 0.310 129 V C -3.036 173.097 176.094 0.065 0.000 1.090 129 V CA -2.423 59.873 62.300 -0.006 0.000 0.930 129 V CB 2.092 33.910 31.823 -0.009 0.000 1.014 129 V HN 0.754 nan 8.190 nan 0.000 0.425 130 P HA 0.546 nan 4.420 nan 0.000 0.287 130 P C -0.931 176.523 177.300 0.257 0.000 1.294 130 P CA 0.196 63.400 63.100 0.173 0.000 0.776 130 P CB 0.777 32.590 31.700 0.189 0.000 0.889 131 E N 1.840 122.200 120.200 0.267 0.000 2.275 131 E HA 0.295 4.644 4.350 -0.002 0.000 0.270 131 E C 1.085 177.788 176.600 0.171 0.000 0.882 131 E CA -0.673 55.887 56.400 0.267 0.000 0.758 131 E CB 2.170 32.095 29.700 0.376 0.000 1.195 131 E HN 0.439 nan 8.360 nan 0.000 0.419 132 G N 1.866 110.744 108.800 0.130 0.000 2.443 132 G HA2 -0.044 3.914 3.960 -0.002 0.000 0.219 132 G HA3 -0.044 3.914 3.960 -0.002 0.000 0.219 132 G C 0.891 175.820 174.900 0.049 0.000 1.131 132 G CA 0.665 45.815 45.100 0.083 0.000 0.775 132 G HN 0.777 nan 8.290 nan 0.000 0.547 133 A N -1.381 121.464 122.820 0.041 0.000 2.826 133 A HA 0.133 4.451 4.320 -0.002 0.000 0.274 133 A C 2.160 179.742 177.584 -0.004 0.000 1.443 133 A CA 1.759 53.798 52.037 0.004 0.000 0.833 133 A CB -1.709 17.290 19.000 -0.002 0.000 1.023 133 A HN 2.357 nan 8.150 nan 0.000 0.600 134 G N -2.397 106.405 108.800 0.002 0.000 2.189 134 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.267 134 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.267 134 G C 0.621 175.509 174.900 -0.019 0.000 0.975 134 G CA 1.232 46.327 45.100 -0.008 0.000 0.644 134 G HN 1.073 nan 8.290 nan 0.000 0.537 135 K N -0.575 119.814 120.400 -0.019 0.000 2.517 135 K HA 0.354 4.673 4.320 -0.002 0.000 0.210 135 K C 0.381 176.954 176.600 -0.045 0.000 1.166 135 K CA 0.635 56.900 56.287 -0.036 0.000 1.030 135 K CB 1.256 33.737 32.500 -0.032 0.000 0.974 135 K HN 0.368 nan 8.250 nan 0.000 0.585 136 S N 1.212 116.899 115.700 -0.021 0.000 2.541 136 S HA 0.460 4.929 4.470 -0.002 0.000 0.280 136 S C -1.373 173.233 174.600 0.009 0.000 1.112 136 S CA -0.687 57.503 58.200 -0.018 0.000 0.925 136 S CB 0.836 64.043 63.200 0.011 0.000 1.067 136 S HN 0.033 nan 8.310 nan 0.000 0.479 137 N N 2.796 121.498 118.700 0.004 0.000 2.527 137 N HA 0.320 5.059 4.740 -0.002 0.000 0.236 137 N C -0.849 174.727 175.510 0.111 0.000 0.999 137 N CA -0.154 52.922 53.050 0.044 0.000 0.935 137 N CB 1.452 39.946 38.487 0.012 0.000 1.132 137 N HN 0.561 nan 8.380 nan 0.000 0.511 138 T N -0.986 113.658 114.554 0.151 0.000 2.900 138 T HA 0.218 4.567 4.350 -0.002 0.000 0.295 138 T C 1.189 176.054 174.700 0.275 0.000 1.044 138 T CA -0.636 61.599 62.100 0.225 0.000 0.995 138 T CB 0.825 69.824 68.868 0.218 0.000 1.072 138 T HN 0.345 nan 8.240 nan 0.000 0.473 139 S N 2.211 118.135 115.700 0.374 0.000 2.500 139 S HA 0.057 4.526 4.470 -0.002 0.000 0.239 139 S C 2.060 176.991 174.600 0.552 0.000 0.989 139 S CA 1.116 59.589 58.200 0.455 0.000 0.951 139 S CB -0.567 62.968 63.200 0.560 0.000 0.759 139 S HN 0.916 nan 8.310 nan 0.000 0.523 140 G N 0.949 110.012 108.800 0.440 0.000 2.551 140 G HA2 0.090 4.049 3.960 -0.002 0.000 0.216 140 G HA3 0.090 4.049 3.960 -0.002 0.000 0.216 140 G C 0.502 175.566 174.900 0.273 0.000 1.137 140 G CA 0.228 45.532 45.100 0.340 0.000 0.798 140 G HN 0.505 nan 8.290 nan 0.000 0.536 141 T N 1.246 115.945 114.554 0.242 0.000 2.792 141 T HA 0.382 4.730 4.350 -0.002 0.000 0.286 141 T C 1.492 176.265 174.700 0.122 0.000 0.970 141 T CA 1.148 63.352 62.100 0.174 0.000 1.187 141 T CB 0.505 69.454 68.868 0.136 0.000 0.915 141 T HN 0.895 nan 8.240 nan 0.000 0.529 142 G N 2.469 111.301 108.800 0.054 0.000 2.195 142 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.246 142 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.246 142 G C 1.020 175.864 174.900 -0.093 0.000 0.984 142 G CA 0.173 45.238 45.100 -0.060 0.000 0.633 142 G HN 0.614 nan 8.290 nan 0.000 0.525 143 V N 2.148 122.072 119.914 0.017 0.000 2.270 143 V HA -0.097 4.021 4.120 -0.002 0.000 0.245 143 V C 2.744 178.816 176.094 -0.037 0.000 1.043 143 V CA 2.603 64.916 62.300 0.022 0.000 1.014 143 V CB -0.881 30.968 31.823 0.043 0.000 0.645 143 V HN 0.786 nan 8.190 nan 0.000 0.447 144 W N 2.409 123.700 121.300 -0.015 0.000 2.358 144 W HA -0.214 4.446 4.660 -0.000 0.000 0.303 144 W C 2.076 178.511 176.519 -0.139 0.000 1.208 144 W CA 1.722 59.025 57.345 -0.070 0.000 1.274 144 W CB -0.836 28.680 29.460 0.093 0.000 1.138 144 W HN 0.579 nan 8.180 nan 0.000 0.515 145 E N 0.652 120.209 120.200 -1.071 0.000 2.152 145 E HA -0.209 4.139 4.350 -0.002 0.000 0.192 145 E C 1.415 177.742 176.600 -0.454 0.000 0.983 145 E CA 1.507 57.266 56.400 -1.069 0.000 0.818 145 E CB -0.655 28.308 29.700 -1.227 0.000 0.758 145 E HN 0.015 nan 8.360 nan 0.000 0.467 146 D N 0.544 120.754 120.400 -0.318 0.000 2.178 146 D HA -0.061 4.577 4.640 -0.002 0.000 0.202 146 D C 2.004 178.222 176.300 -0.136 0.000 0.974 146 D CA 1.127 55.022 54.000 -0.175 0.000 0.841 146 D CB -0.030 40.707 40.800 -0.105 0.000 0.953 146 D HN 0.314 nan 8.370 nan 0.000 0.478 147 M N -0.488 119.023 119.600 -0.147 0.000 2.115 147 M HA -0.033 4.445 4.480 -0.002 0.000 0.261 147 M C 2.076 178.284 176.300 -0.152 0.000 1.079 147 M CA 0.687 55.909 55.300 -0.131 0.000 1.143 147 M CB -0.099 32.422 32.600 -0.133 0.000 1.332 147 M HN -0.058 nan 8.290 nan 0.000 0.421 148 I N 0.957 121.393 120.570 -0.222 0.000 2.493 148 I HA -0.083 4.086 4.170 -0.002 0.000 0.254 148 I C 2.212 178.261 176.117 -0.113 0.000 1.160 148 I CA 1.094 62.264 61.300 -0.217 0.000 1.445 148 I CB -0.647 37.121 38.000 -0.387 0.000 1.086 148 I HN 0.233 nan 8.210 nan 0.000 0.433 149 G N -0.220 108.504 108.800 -0.126 0.000 2.470 149 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.220 149 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.220 149 G C 1.790 176.654 174.900 -0.060 0.000 1.121 149 G CA 0.238 45.284 45.100 -0.090 0.000 0.766 149 G HN 0.336 nan 8.290 nan 0.000 0.553 150 R N 0.231 120.694 120.500 -0.062 0.000 2.339 150 R HA -0.000 4.338 4.340 -0.002 0.000 0.199 150 R C 2.582 178.867 176.300 -0.025 0.000 1.018 150 R CA 1.136 57.213 56.100 -0.039 0.000 1.036 150 R CB -0.142 30.137 30.300 -0.036 0.000 0.899 150 R HN 0.495 nan 8.270 nan 0.000 0.473 151 T N -2.428 112.111 114.554 -0.025 0.000 3.055 151 T HA -0.080 4.269 4.350 -0.002 0.000 0.265 151 T C 0.691 175.391 174.700 -0.001 0.000 1.111 151 T CA 0.090 62.185 62.100 -0.008 0.000 1.118 151 T CB 0.013 68.882 68.868 0.001 0.000 0.909 151 T HN 0.260 nan 8.240 nan 0.000 0.501 152 Q N 0.675 120.472 119.800 -0.006 0.000 2.453 152 Q HA -0.188 4.150 4.340 -0.002 0.000 0.294 152 Q C -0.880 175.125 176.000 0.008 0.000 1.295 152 Q CA 0.872 56.674 55.803 -0.002 0.000 0.853 152 Q CB -1.804 26.933 28.738 -0.002 0.000 1.193 152 Q HN 0.774 nan 8.270 nan 0.000 0.461 153 D N -1.022 119.387 120.400 0.015 0.000 2.602 153 D HA 0.287 4.925 4.640 -0.002 0.000 0.245 153 D C 0.115 176.438 176.300 0.038 0.000 1.325 153 D CA -0.550 53.465 54.000 0.025 0.000 0.952 153 D CB 0.878 41.694 40.800 0.028 0.000 1.317 153 D HN 0.040 nan 8.370 nan 0.000 0.577 154 I N 3.789 124.381 120.570 0.037 0.000 2.361 154 I HA -0.124 4.045 4.170 -0.002 0.000 0.251 154 I C 1.787 177.944 176.117 0.065 0.000 1.133 154 I CA 1.558 62.888 61.300 0.050 0.000 1.413 154 I CB 0.050 38.074 38.000 0.040 0.000 1.073 154 I HN 0.416 nan 8.210 nan 0.000 0.424 155 K N -0.728 119.705 120.400 0.056 0.000 2.057 155 K HA -0.118 4.201 4.320 -0.002 0.000 0.206 155 K C 1.967 178.615 176.600 0.079 0.000 1.050 155 K CA 1.880 58.203 56.287 0.060 0.000 0.935 155 K CB -0.397 32.130 32.500 0.045 0.000 0.715 155 K HN 0.331 nan 8.250 nan 0.000 0.439 156 T N 1.838 116.440 114.554 0.080 0.000 2.746 156 T HA -0.093 4.256 4.350 -0.002 0.000 0.267 156 T C 1.935 176.730 174.700 0.158 0.000 1.039 156 T CA 1.111 63.273 62.100 0.104 0.000 1.142 156 T CB -0.196 68.719 68.868 0.079 0.000 0.866 156 T HN 0.124 nan 8.240 nan 0.000 0.444 157 I N 1.051 121.709 120.570 0.146 0.000 2.163 157 I HA -0.249 3.920 4.170 -0.002 0.000 0.243 157 I C 2.831 179.112 176.117 0.274 0.000 1.085 157 I CA 1.455 62.886 61.300 0.219 0.000 1.347 157 I CB -0.459 37.635 38.000 0.158 0.000 1.044 157 I HN 0.293 nan 8.210 nan 0.000 0.408 158 Q N 0.505 120.415 119.800 0.184 0.000 2.061 158 Q HA -0.214 4.125 4.340 -0.002 0.000 0.204 158 Q C 2.093 178.174 176.000 0.134 0.000 0.984 158 Q CA 1.673 57.569 55.803 0.154 0.000 0.846 158 Q CB -0.207 28.593 28.738 0.102 0.000 0.902 158 Q HN 0.484 nan 8.270 nan 0.000 0.421 159 N N 0.280 119.054 118.700 0.123 0.000 2.084 159 N HA -0.165 4.574 4.740 -0.002 0.000 0.190 159 N C 1.442 176.999 175.510 0.078 0.000 1.030 159 N CA 1.029 54.129 53.050 0.083 0.000 0.849 159 N CB -0.473 38.061 38.487 0.078 0.000 1.012 159 N HN 0.178 nan 8.380 nan 0.000 0.423 160 F N 1.997 121.952 119.950 0.009 0.000 2.095 160 F HA -0.130 4.396 4.527 -0.001 0.000 0.298 160 F C 2.610 178.311 175.800 -0.165 0.000 1.104 160 F CA 1.397 59.371 58.000 -0.042 0.000 1.232 160 F CB -0.064 38.962 39.000 0.044 0.000 0.987 160 F HN -0.069 nan 8.300 nan 0.000 0.475 161 R N 0.496 121.063 120.500 0.111 0.000 2.096 161 R HA -0.188 4.151 4.340 -0.002 0.000 0.235 161 R C 1.886 178.112 176.300 -0.123 0.000 1.127 161 R CA 1.945 57.982 56.100 -0.105 0.000 0.968 161 R CB -0.620 29.772 30.300 0.153 0.000 0.861 161 R HN 0.443 nan 8.270 nan 0.000 0.440 162 N N 0.108 118.774 118.700 -0.058 0.000 2.364 162 N HA -0.113 4.625 4.740 -0.002 0.000 0.183 162 N C 0.831 176.254 175.510 -0.145 0.000 1.022 162 N CA 0.687 53.698 53.050 -0.065 0.000 0.883 162 N CB 0.006 38.476 38.487 -0.028 0.000 0.965 162 N HN 0.227 nan 8.380 nan 0.000 0.438 163 N N 0.572 119.122 118.700 -0.250 0.000 2.412 163 N HA 0.102 4.840 4.740 -0.002 0.000 0.184 163 N C -0.205 175.069 175.510 -0.393 0.000 1.101 163 N CA 0.212 53.075 53.050 -0.313 0.000 0.881 163 N CB 0.405 38.664 38.487 -0.381 0.000 0.969 163 N HN 0.229 nan 8.380 nan 0.000 0.459 164 I N 1.978 122.270 120.570 -0.463 0.000 2.421 164 I HA -0.025 4.143 4.170 -0.002 0.000 0.291 164 I C 1.576 177.442 176.117 -0.418 0.000 1.089 164 I CA -0.264 60.690 61.300 -0.578 0.000 1.354 164 I CB 0.882 38.344 38.000 -0.896 0.000 1.413 164 I HN -0.129 nan 8.210 nan 0.000 0.513 165 V N 3.362 123.068 119.914 -0.348 0.000 3.354 165 V HA 0.442 4.560 4.120 -0.002 0.000 0.258 165 V C 0.776 176.748 176.094 -0.204 0.000 1.159 165 V CA 0.518 62.687 62.300 -0.219 0.000 1.125 165 V CB -0.083 31.640 31.823 -0.167 0.000 0.774 165 V HN 0.724 nan 8.190 nan 0.000 0.464 166 A N -0.127 122.498 122.820 -0.325 0.000 2.480 166 A HA 0.753 5.072 4.320 -0.002 0.000 0.289 166 A C -1.348 176.021 177.584 -0.359 0.000 1.044 166 A CA -0.365 51.535 52.037 -0.228 0.000 0.761 166 A CB 0.753 19.660 19.000 -0.155 0.000 1.289 166 A HN 0.237 nan 8.150 nan 0.000 0.401 167 F N 2.557 122.478 119.950 -0.048 0.000 2.361 167 F HA 0.496 5.021 4.527 -0.003 0.000 0.364 167 F C 0.705 176.498 175.800 -0.012 0.000 1.120 167 F CA -0.463 57.530 58.000 -0.011 0.000 1.102 167 F CB 1.829 40.846 39.000 0.030 0.000 1.183 167 F HN 0.517 nan 8.300 nan 0.000 0.476 168 V N 2.072 122.048 119.914 0.104 0.000 2.850 168 V HA 0.551 4.670 4.120 -0.002 0.000 0.315 168 V C -2.063 174.076 176.094 0.076 0.000 1.064 168 V CA -2.059 60.267 62.300 0.045 0.000 0.979 168 V CB 1.779 33.570 31.823 -0.054 0.000 1.039 168 V HN 0.425 nan 8.190 nan 0.000 0.452 169 P HA 0.031 nan 4.420 nan 0.000 0.229 169 P C -0.230 177.122 177.300 0.086 0.000 1.160 169 P CA 1.015 64.153 63.100 0.064 0.000 0.777 169 P CB -0.141 31.579 31.700 0.034 0.000 0.814 170 N N -3.602 115.146 118.700 0.081 0.000 2.927 170 N HA 0.167 4.906 4.740 -0.002 0.000 0.248 170 N C 0.252 175.816 175.510 0.090 0.000 1.443 170 N CA -0.740 52.390 53.050 0.132 0.000 0.870 170 N CB -0.082 38.500 38.487 0.158 0.000 1.444 170 N HN -0.462 nan 8.380 nan 0.000 0.519 171 S N -0.931 114.872 115.700 0.172 0.000 2.399 171 S HA -0.017 4.451 4.470 -0.002 0.000 0.231 171 S C 1.758 176.235 174.600 -0.206 0.000 1.022 171 S CA 1.383 59.592 58.200 0.016 0.000 0.983 171 S CB -0.895 62.389 63.200 0.140 0.000 0.803 171 S HN 0.743 nan 8.310 nan 0.000 0.480 172 G N 1.121 109.972 108.800 0.084 0.000 2.442 172 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.219 172 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.219 172 G C 1.552 176.421 174.900 -0.051 0.000 1.141 172 G CA 1.153 46.326 45.100 0.122 0.000 0.763 172 G HN 0.531 nan 8.290 nan 0.000 0.554 173 S N 0.925 116.581 115.700 -0.073 0.000 2.383 173 S HA 0.049 4.517 4.470 -0.002 0.000 0.227 173 S C 2.789 177.225 174.600 -0.273 0.000 1.026 173 S CA 1.069 59.199 58.200 -0.117 0.000 0.981 173 S CB -0.318 62.842 63.200 -0.066 0.000 0.818 173 S HN 0.582 nan 8.310 nan 0.000 0.472 174 A N 1.971 124.518 122.820 -0.455 0.000 1.902 174 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 174 A C 2.078 178.976 177.584 -1.144 0.000 1.181 174 A CA 1.590 53.111 52.037 -0.861 0.000 0.623 174 A CB -0.571 17.703 19.000 -1.210 0.000 0.818 174 A HN 0.436 nan 8.150 nan 0.000 0.443 175 R N -0.063 119.750 120.500 -1.145 0.000 2.091 175 R HA -0.186 4.152 4.340 -0.002 0.000 0.238 175 R C 2.294 178.460 176.300 -0.223 0.000 1.136 175 R CA 2.010 57.666 56.100 -0.740 0.000 0.959 175 R CB -0.277 29.890 30.300 -0.222 0.000 0.856 175 R HN 0.569 nan 8.270 nan 0.000 0.437 176 K N 0.404 120.704 120.400 -0.167 0.000 2.026 176 K HA -0.139 4.180 4.320 -0.002 0.000 0.208 176 K C 2.152 178.705 176.600 -0.078 0.000 1.048 176 K CA 1.180 57.431 56.287 -0.061 0.000 0.929 176 K CB -0.192 32.284 32.500 -0.040 0.000 0.713 176 K HN 0.194 nan 8.250 nan 0.000 0.439 177 L N 0.954 122.092 121.223 -0.142 0.000 2.017 177 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 177 L C 2.086 178.902 176.870 -0.091 0.000 1.073 177 L CA 1.734 56.499 54.840 -0.125 0.000 0.745 177 L CB -0.852 41.107 42.059 -0.167 0.000 0.894 177 L HN 0.259 nan 8.230 nan 0.000 0.432 178 F N 0.927 120.719 119.950 -0.263 0.000 2.134 178 F HA -0.182 4.344 4.527 -0.002 0.000 0.299 178 F C 2.411 178.175 175.800 -0.060 0.000 1.097 178 F CA 1.749 59.655 58.000 -0.157 0.000 1.264 178 F CB -0.180 38.722 39.000 -0.163 0.000 1.001 178 F HN 0.154 nan 8.300 nan 0.000 0.479 179 A N -0.346 122.508 122.820 0.056 0.000 2.019 179 A HA -0.209 4.109 4.320 -0.002 0.000 0.219 179 A C 1.960 179.499 177.584 -0.075 0.000 1.164 179 A CA 1.553 53.601 52.037 0.018 0.000 0.644 179 A CB -0.727 18.332 19.000 0.098 0.000 0.805 179 A HN 0.617 nan 8.150 nan 0.000 0.449 180 Q N -1.115 118.634 119.800 -0.086 0.000 2.415 180 Q HA 0.014 4.352 4.340 -0.002 0.000 0.206 180 Q C -0.186 175.738 176.000 -0.126 0.000 0.946 180 Q CA 0.313 56.065 55.803 -0.086 0.000 0.951 180 Q CB 0.095 28.793 28.738 -0.066 0.000 1.026 180 Q HN 0.583 nan 8.270 nan 0.000 0.510 181 D N 0.577 120.852 120.400 -0.208 0.000 2.837 181 D HA -0.205 4.434 4.640 -0.002 0.000 0.230 181 D C 0.113 176.306 176.300 -0.179 0.000 1.152 181 D CA 0.899 54.756 54.000 -0.238 0.000 0.736 181 D CB -0.789 39.908 40.800 -0.170 0.000 1.084 181 D HN 0.431 nan 8.370 nan 0.000 0.429 182 Q N -1.234 118.468 119.800 -0.163 0.000 2.319 182 Q HA 0.443 4.782 4.340 -0.002 0.000 0.202 182 Q C 0.428 176.358 176.000 -0.116 0.000 0.896 182 Q CA 0.861 56.592 55.803 -0.120 0.000 0.942 182 Q CB 0.967 29.645 28.738 -0.100 0.000 1.083 182 Q HN 0.399 nan 8.270 nan 0.000 0.510 183 A N -0.088 122.655 122.820 -0.128 0.000 2.549 183 A HA 0.332 4.650 4.320 -0.002 0.000 0.297 183 A C -0.700 176.849 177.584 -0.058 0.000 1.061 183 A CA -0.700 51.296 52.037 -0.069 0.000 0.690 183 A CB 1.280 20.281 19.000 0.001 0.000 1.287 183 A HN -0.023 nan 8.150 nan 0.000 0.402 184 D N 0.539 120.928 120.400 -0.018 0.000 2.271 184 D HA 0.295 4.933 4.640 -0.002 0.000 0.206 184 D C 0.710 177.109 176.300 0.164 0.000 0.967 184 D CA 1.722 55.731 54.000 0.015 0.000 0.867 184 D CB 0.500 41.286 40.800 -0.023 0.000 0.960 184 D HN 0.760 nan 8.370 nan 0.000 0.509 185 A N 0.304 123.231 122.820 0.177 0.000 2.455 185 A HA 0.452 4.770 4.320 -0.002 0.000 0.300 185 A C -2.059 175.656 177.584 0.218 0.000 1.040 185 A CA -0.637 51.519 52.037 0.198 0.000 0.697 185 A CB 1.809 20.837 19.000 0.047 0.000 1.265 185 A HN 0.097 nan 8.150 nan 0.000 0.407 186 W N 4.928 126.166 121.300 -0.103 0.000 2.475 186 W HA 0.600 5.258 4.660 -0.003 0.000 0.320 186 W C -1.609 174.764 176.519 -0.243 0.000 1.022 186 W CA -1.761 55.446 57.345 -0.229 0.000 1.240 186 W CB 0.779 29.958 29.460 -0.469 0.000 1.328 186 W HN 0.443 nan 8.180 nan 0.000 0.439 187 I N 6.924 127.531 120.570 0.063 0.000 2.421 187 I HA 0.174 4.343 4.170 -0.002 0.000 0.291 187 I C 0.711 176.561 176.117 -0.445 0.000 1.089 187 I CA 0.460 61.665 61.300 -0.159 0.000 1.354 187 I CB -0.201 37.803 38.000 0.006 0.000 1.413 187 I HN 0.516 nan 8.210 nan 0.000 0.513 188 T N 5.542 119.623 114.554 -0.788 0.000 2.587 188 T HA 0.580 4.929 4.350 -0.002 0.000 0.282 188 T C -1.762 172.403 174.700 -0.891 0.000 1.018 188 T CA -0.461 61.016 62.100 -1.039 0.000 1.120 188 T CB 0.740 68.538 68.868 -1.783 0.000 1.538 188 T HN 0.407 nan 8.240 nan 0.000 0.480 189 W N 0.688 121.882 121.300 -0.177 0.000 2.639 189 W HA 0.546 5.204 4.660 -0.003 0.000 0.347 189 W C 1.100 177.550 176.519 -0.115 0.000 1.067 189 W CA -0.838 56.462 57.345 -0.075 0.000 1.218 189 W CB 0.843 30.331 29.460 0.047 0.000 1.393 189 W HN 0.544 nan 8.180 nan 0.000 0.557 190 I N 2.356 122.982 120.570 0.094 0.000 2.248 190 I HA -0.346 3.823 4.170 -0.002 0.000 0.248 190 I C 2.143 178.236 176.117 -0.039 0.000 1.107 190 I CA 2.184 63.469 61.300 -0.024 0.000 1.373 190 I CB -0.541 37.426 38.000 -0.055 0.000 1.055 190 I HN 0.555 nan 8.210 nan 0.000 0.418 191 D N -1.220 119.122 120.400 -0.098 0.000 2.218 191 D HA -0.289 4.350 4.640 -0.002 0.000 0.204 191 D C 1.976 178.270 176.300 -0.011 0.000 0.976 191 D CA 1.231 55.167 54.000 -0.107 0.000 0.853 191 D CB -0.990 39.650 40.800 -0.266 0.000 0.939 191 D HN 0.551 nan 8.370 nan 0.000 0.481 192 W N 1.424 122.726 121.300 0.003 0.000 2.402 192 W HA -0.078 4.581 4.660 -0.003 0.000 0.286 192 W C 3.120 179.613 176.519 -0.044 0.000 1.221 192 W CA 1.337 58.680 57.345 -0.004 0.000 1.257 192 W CB -0.280 29.090 29.460 -0.150 0.000 1.120 192 W HN -0.024 nan 8.180 nan 0.000 0.551 193 S N 0.064 115.823 115.700 0.098 0.000 2.371 193 S HA -0.133 4.336 4.470 -0.002 0.000 0.224 193 S C 2.035 176.657 174.600 0.037 0.000 1.029 193 S CA 1.045 59.267 58.200 0.037 0.000 0.978 193 S CB -0.230 62.951 63.200 -0.031 0.000 0.833 193 S HN -0.012 nan 8.310 nan 0.000 0.466 194 K N 1.299 121.706 120.400 0.013 0.000 2.097 194 K HA 0.076 4.394 4.320 -0.002 0.000 0.206 194 K C 2.238 178.838 176.600 0.001 0.000 1.049 194 K CA 1.208 57.477 56.287 -0.029 0.000 0.933 194 K CB -0.722 31.740 32.500 -0.063 0.000 0.717 194 K HN 0.353 nan 8.250 nan 0.000 0.442 195 S N 1.026 116.781 115.700 0.092 0.000 2.461 195 S HA 0.029 4.498 4.470 -0.002 0.000 0.228 195 S C 0.574 175.233 174.600 0.099 0.000 1.005 195 S CA 0.355 58.624 58.200 0.116 0.000 0.942 195 S CB 0.084 63.272 63.200 -0.021 0.000 0.776 195 S HN 0.284 nan 8.310 nan 0.000 0.514 196 N N 1.140 119.915 118.700 0.125 0.000 2.733 196 N HA 0.175 4.913 4.740 -0.002 0.000 0.271 196 N C -2.558 173.028 175.510 0.127 0.000 1.720 196 N CA -0.859 52.287 53.050 0.160 0.000 0.803 196 N CB 1.443 40.093 38.487 0.272 0.000 1.208 196 N HN 0.159 nan 8.380 nan 0.000 0.498 197 P HA -0.090 nan 4.420 nan 0.000 0.219 197 P C 0.401 177.747 177.300 0.076 0.000 1.146 197 P CA 1.299 64.432 63.100 0.054 0.000 0.808 197 P CB 0.547 32.260 31.700 0.021 0.000 0.779 198 D N -0.476 119.980 120.400 0.094 0.000 2.346 198 D HA -0.030 4.609 4.640 -0.002 0.000 0.206 198 D C 1.695 178.077 176.300 0.136 0.000 1.001 198 D CA 0.342 54.400 54.000 0.097 0.000 0.871 198 D CB -0.288 40.561 40.800 0.082 0.000 0.943 198 D HN 0.234 nan 8.370 nan 0.000 0.518 199 I N -1.488 119.194 120.570 0.187 0.000 3.291 199 I HA 0.308 4.476 4.170 -0.002 0.000 0.279 199 I C 0.837 177.172 176.117 0.364 0.000 1.294 199 I CA 0.117 61.578 61.300 0.267 0.000 1.428 199 I CB -0.562 37.639 38.000 0.335 0.000 1.070 199 I HN -0.120 nan 8.210 nan 0.000 0.478 200 G N -0.594 108.370 108.800 0.274 0.000 2.349 200 G HA2 0.451 4.410 3.960 -0.002 0.000 0.294 200 G HA3 0.451 4.410 3.960 -0.002 0.000 0.294 200 G C -1.447 173.546 174.900 0.156 0.000 1.380 200 G CA -0.444 44.834 45.100 0.296 0.000 0.811 200 G HN 0.045 nan 8.290 nan 0.000 0.519 201 T N 0.860 115.495 114.554 0.136 0.000 2.770 201 T HA 0.670 5.019 4.350 -0.002 0.000 0.283 201 T C 0.420 175.140 174.700 0.032 0.000 0.988 201 T CA 0.366 62.508 62.100 0.070 0.000 0.957 201 T CB 1.312 70.218 68.868 0.064 0.000 0.930 201 T HN 1.196 nan 8.240 nan 0.000 0.443 202 A N 3.332 126.152 122.820 -0.000 0.000 2.409 202 A HA 0.612 4.931 4.320 -0.002 0.000 0.262 202 A C -0.105 177.466 177.584 -0.022 0.000 1.113 202 A CA -0.406 51.609 52.037 -0.036 0.000 0.790 202 A CB 0.236 19.209 19.000 -0.047 0.000 1.046 202 A HN 0.683 nan 8.150 nan 0.000 0.496 203 V N 2.537 122.432 119.914 -0.033 0.000 2.409 203 V HA 0.554 4.672 4.120 -0.002 0.000 0.291 203 V C 0.732 176.809 176.094 -0.030 0.000 1.020 203 V CA -0.422 61.867 62.300 -0.019 0.000 0.848 203 V CB 1.236 33.056 31.823 -0.005 0.000 0.990 203 V HN 1.195 nan 8.190 nan 0.000 0.430 204 A N 5.922 128.731 122.820 -0.018 0.000 2.445 204 A HA 0.609 4.927 4.320 -0.002 0.000 0.242 204 A C -0.150 177.422 177.584 -0.020 0.000 1.075 204 A CA -0.030 51.995 52.037 -0.019 0.000 0.777 204 A CB 0.063 19.063 19.000 -0.000 0.000 1.013 204 A HN 0.769 nan 8.150 nan 0.000 0.493 205 I N 1.009 121.558 120.570 -0.035 0.000 2.499 205 I HA 0.151 4.320 4.170 -0.002 0.000 0.296 205 I C 0.168 176.273 176.117 -0.020 0.000 0.992 205 I CA -0.470 60.809 61.300 -0.036 0.000 1.297 205 I CB 1.156 39.113 38.000 -0.072 0.000 1.410 205 I HN 0.698 nan 8.210 nan 0.000 0.507 206 E N 5.297 125.492 120.200 -0.009 0.000 2.765 206 E HA -0.103 4.246 4.350 -0.002 0.000 0.256 206 E C 0.633 177.237 176.600 0.006 0.000 0.935 206 E CA 0.308 56.709 56.400 0.003 0.000 0.954 206 E CB 0.204 29.906 29.700 0.003 0.000 0.908 206 E HN 0.300 nan 8.360 nan 0.000 0.500 207 K N 2.700 123.118 120.400 0.030 0.000 2.211 207 K HA -0.158 4.160 4.320 -0.002 0.000 0.204 207 K C 0.896 177.531 176.600 0.060 0.000 1.047 207 K CA 1.302 57.626 56.287 0.061 0.000 0.935 207 K CB 0.005 32.551 32.500 0.077 0.000 0.728 207 K HN 0.632 nan 8.250 nan 0.000 0.452 208 D N -0.201 120.219 120.400 0.034 0.000 2.340 208 D HA -0.072 4.566 4.640 -0.002 0.000 0.220 208 D C 1.553 177.860 176.300 0.012 0.000 1.039 208 D CA 0.344 54.361 54.000 0.028 0.000 0.866 208 D CB -0.038 40.774 40.800 0.020 0.000 0.913 208 D HN 0.193 nan 8.370 nan 0.000 0.523 209 L N -0.146 121.075 121.223 -0.004 0.000 2.685 209 L HA 0.216 4.555 4.340 -0.002 0.000 0.235 209 L C 1.076 177.913 176.870 -0.055 0.000 1.070 209 L CA -0.191 54.630 54.840 -0.032 0.000 0.888 209 L CB 0.706 42.738 42.059 -0.045 0.000 1.203 209 L HN -0.121 nan 8.230 nan 0.000 0.499 210 V N 2.263 122.134 119.914 -0.072 0.000 2.872 210 V HA 0.119 4.237 4.120 -0.002 0.000 0.307 210 V C 0.046 176.018 176.094 -0.203 0.000 1.072 210 V CA -0.309 61.890 62.300 -0.169 0.000 1.148 210 V CB 1.567 33.240 31.823 -0.250 0.000 0.954 210 V HN 0.056 nan 8.190 nan 0.000 0.490 211 V N 4.786 124.569 119.914 -0.218 0.000 2.881 211 V HA 0.675 4.793 4.120 -0.002 0.000 0.316 211 V C -1.246 174.738 176.094 -0.184 0.000 1.070 211 V CA -0.915 61.325 62.300 -0.101 0.000 0.976 211 V CB 1.698 33.559 31.823 0.064 0.000 1.038 211 V HN 0.726 nan 8.190 nan 0.000 0.446 212 Y N 1.618 122.022 120.300 0.173 0.000 2.350 212 Y HA 0.785 5.333 4.550 -0.003 0.000 0.338 212 Y C 0.442 176.422 175.900 0.135 0.000 0.961 212 Y CA -0.669 57.548 58.100 0.194 0.000 1.100 212 Y CB 1.937 40.420 38.460 0.039 0.000 1.179 212 Y HN 0.596 nan 8.280 nan 0.000 0.454 213 R N 0.484 121.081 120.500 0.163 0.000 2.892 213 R HA 0.682 5.021 4.340 -0.002 0.000 0.265 213 R C -0.552 175.791 176.300 0.072 0.000 1.025 213 R CA -1.018 55.086 56.100 0.007 0.000 0.982 213 R CB 2.038 32.225 30.300 -0.188 0.000 1.185 213 R HN 0.746 nan 8.270 nan 0.000 0.484 214 T N -1.547 113.085 114.554 0.130 0.000 2.943 214 T HA 0.458 4.807 4.350 -0.002 0.000 0.284 214 T C -0.427 174.461 174.700 0.313 0.000 1.015 214 T CA -0.635 61.623 62.100 0.263 0.000 1.042 214 T CB 1.029 69.995 68.868 0.162 0.000 1.055 214 T HN 0.386 nan 8.240 nan 0.000 0.500 215 F N 2.867 122.932 119.950 0.192 0.000 2.399 215 F HA 0.624 5.149 4.527 -0.002 0.000 0.334 215 F C -0.301 175.473 175.800 -0.043 0.000 1.097 215 F CA -0.641 57.330 58.000 -0.049 0.000 1.076 215 F CB 0.951 39.637 39.000 -0.524 0.000 1.162 215 F HN 0.960 nan 8.300 nan 0.000 0.495 216 N N 3.341 121.476 118.700 -0.941 0.000 2.732 216 N HA 0.669 5.408 4.740 -0.002 0.000 0.259 216 N C -1.792 173.244 175.510 -0.790 0.000 1.402 216 N CA -0.705 51.934 53.050 -0.685 0.000 0.829 216 N CB 1.962 40.280 38.487 -0.281 0.000 1.495 216 N HN 0.492 nan 8.380 nan 0.000 0.511 217 V N -2.880 116.797 119.914 -0.395 0.000 3.007 217 V HA 0.747 4.865 4.120 -0.002 0.000 0.311 217 V C -0.797 175.252 176.094 -0.074 0.000 1.120 217 V CA -0.853 61.333 62.300 -0.189 0.000 0.980 217 V CB 1.755 33.536 31.823 -0.070 0.000 1.033 217 V HN 0.906 nan 8.190 nan 0.000 0.429 218 I N 2.042 122.611 120.570 -0.001 0.000 2.607 218 I HA 0.841 5.009 4.170 -0.002 0.000 0.290 218 I C 0.024 176.268 176.117 0.212 0.000 1.129 218 I CA -0.687 60.661 61.300 0.082 0.000 1.042 218 I CB 1.769 39.816 38.000 0.079 0.000 1.242 218 I HN 1.163 nan 8.210 nan 0.000 0.421 219 A N 7.133 130.058 122.820 0.175 0.000 2.310 219 A HA 0.470 4.788 4.320 -0.002 0.000 0.299 219 A C -0.298 177.315 177.584 0.048 0.000 1.147 219 A CA -0.636 51.492 52.037 0.152 0.000 0.818 219 A CB 0.597 19.640 19.000 0.071 0.000 1.096 219 A HN 0.780 nan 8.150 nan 0.000 0.495 220 K N 2.146 122.432 120.400 -0.190 0.000 2.336 220 K HA 0.137 4.456 4.320 -0.002 0.000 0.262 220 K C -0.539 175.827 176.600 -0.389 0.000 0.992 220 K CA -0.280 55.517 56.287 -0.816 0.000 0.927 220 K CB 0.490 32.502 32.500 -0.814 0.000 0.956 220 K HN 0.531 nan 8.250 nan 0.000 0.495 221 E N 0.800 120.765 120.200 -0.392 0.000 2.465 221 E HA 0.017 4.365 4.350 -0.002 0.000 0.260 221 E C 0.833 177.343 176.600 -0.149 0.000 0.980 221 E CA 1.348 57.635 56.400 -0.189 0.000 0.927 221 E CB 0.544 30.159 29.700 -0.143 0.000 0.934 221 E HN 0.929 nan 8.360 nan 0.000 0.459 222 G N 2.245 110.991 108.800 -0.089 0.000 2.147 222 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.244 222 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.244 222 G C 0.508 175.375 174.900 -0.056 0.000 1.005 222 G CA 0.132 45.195 45.100 -0.061 0.000 0.713 222 G HN 0.806 nan 8.290 nan 0.000 0.515 223 A N 0.283 123.066 122.820 -0.060 0.000 2.565 223 A HA 0.564 4.882 4.320 -0.002 0.000 0.237 223 A C 1.313 178.893 177.584 -0.007 0.000 1.053 223 A CA 1.075 53.091 52.037 -0.034 0.000 0.755 223 A CB 0.137 19.126 19.000 -0.017 0.000 0.980 223 A HN 2.150 nan 8.150 nan 0.000 0.506 224 S N 2.000 117.703 115.700 0.005 0.000 2.589 224 S HA 0.140 4.609 4.470 -0.002 0.000 0.265 224 S C 1.240 175.859 174.600 0.031 0.000 1.342 224 S CA 0.083 58.293 58.200 0.016 0.000 1.005 224 S CB 0.833 64.045 63.200 0.020 0.000 0.909 224 S HN 0.751 nan 8.310 nan 0.000 0.555 225 K N 1.024 121.444 120.400 0.033 0.000 2.097 225 K HA -0.139 4.179 4.320 -0.002 0.000 0.206 225 K C 1.849 178.490 176.600 0.069 0.000 1.049 225 K CA 1.841 58.155 56.287 0.045 0.000 0.933 225 K CB -0.542 31.981 32.500 0.039 0.000 0.717 225 K HN 0.828 nan 8.250 nan 0.000 0.442 226 E N -0.452 119.790 120.200 0.070 0.000 2.106 226 E HA -0.115 4.234 4.350 -0.002 0.000 0.192 226 E C 1.937 178.609 176.600 0.118 0.000 0.984 226 E CA 1.394 57.855 56.400 0.102 0.000 0.806 226 E CB -0.067 29.681 29.700 0.079 0.000 0.750 226 E HN 0.321 nan 8.360 nan 0.000 0.458 227 T N 1.536 116.141 114.554 0.086 0.000 2.708 227 T HA -0.185 4.163 4.350 -0.002 0.000 0.266 227 T C 1.901 176.676 174.700 0.124 0.000 1.037 227 T CA 1.271 63.432 62.100 0.101 0.000 1.146 227 T CB -0.180 68.730 68.868 0.071 0.000 0.865 227 T HN 0.198 nan 8.240 nan 0.000 0.435 228 Q N 0.568 120.421 119.800 0.089 0.000 2.124 228 Q HA -0.143 4.195 4.340 -0.002 0.000 0.202 228 Q C 2.096 178.148 176.000 0.087 0.000 0.977 228 Q CA 1.325 57.173 55.803 0.075 0.000 0.850 228 Q CB -0.184 28.586 28.738 0.053 0.000 0.901 228 Q HN 0.438 nan 8.270 nan 0.000 0.429 229 D N 0.066 120.537 120.400 0.118 0.000 2.144 229 D HA -0.143 4.496 4.640 -0.002 0.000 0.199 229 D C 1.431 177.811 176.300 0.133 0.000 0.984 229 D CA 0.798 54.891 54.000 0.154 0.000 0.834 229 D CB -0.209 40.719 40.800 0.214 0.000 0.955 229 D HN 0.140 nan 8.370 nan 0.000 0.465 230 F N 1.091 120.978 119.950 -0.106 0.000 2.186 230 F HA -0.034 4.492 4.527 -0.002 0.000 0.299 230 F C 2.085 177.813 175.800 -0.121 0.000 1.090 230 F CA 0.759 58.536 58.000 -0.372 0.000 1.307 230 F CB -0.230 38.516 39.000 -0.424 0.000 1.019 230 F HN -0.134 nan 8.300 nan 0.000 0.489 231 I N 0.206 120.747 120.570 -0.048 0.000 2.208 231 I HA -0.344 3.825 4.170 -0.002 0.000 0.245 231 I C 2.683 178.740 176.117 -0.100 0.000 1.097 231 I CA 1.303 62.554 61.300 -0.081 0.000 1.363 231 I CB -0.919 37.093 38.000 0.021 0.000 1.051 231 I HN 0.216 nan 8.210 nan 0.000 0.413 232 A N -0.017 122.782 122.820 -0.035 0.000 1.908 232 A HA -0.300 4.019 4.320 -0.002 0.000 0.218 232 A C 2.286 179.861 177.584 -0.016 0.000 1.181 232 A CA 1.609 53.642 52.037 -0.007 0.000 0.627 232 A CB -1.099 17.929 19.000 0.047 0.000 0.818 232 A HN 0.534 nan 8.150 nan 0.000 0.445 233 Y N 0.545 120.732 120.300 -0.187 0.000 2.333 233 Y HA -0.104 4.445 4.550 -0.002 0.000 0.290 233 Y C 1.794 177.561 175.900 -0.221 0.000 1.144 233 Y CA 1.395 59.382 58.100 -0.189 0.000 1.228 233 Y CB -0.238 38.044 38.460 -0.297 0.000 0.985 233 Y HN 0.240 nan 8.280 nan 0.000 0.542 234 L N -1.044 120.018 121.223 -0.268 0.000 2.456 234 L HA -0.162 4.176 4.340 -0.002 0.000 0.224 234 L C 1.700 178.569 176.870 -0.002 0.000 1.148 234 L CA 1.208 55.971 54.840 -0.129 0.000 0.825 234 L CB -0.371 41.660 42.059 -0.047 0.000 0.937 234 L HN 0.086 nan 8.230 nan 0.000 0.450 235 S N -1.194 114.455 115.700 -0.084 0.000 2.554 235 S HA 0.070 4.538 4.470 -0.002 0.000 0.226 235 S C 0.848 175.400 174.600 -0.081 0.000 0.980 235 S CA -0.258 57.901 58.200 -0.067 0.000 0.939 235 S CB 0.249 63.392 63.200 -0.095 0.000 0.832 235 S HN 0.480 nan 8.310 nan 0.000 0.486 236 S N 1.142 116.734 115.700 -0.180 0.000 2.600 236 S HA 0.354 4.823 4.470 -0.002 0.000 0.265 236 S C 0.962 175.470 174.600 -0.153 0.000 1.325 236 S CA -0.503 57.576 58.200 -0.200 0.000 1.002 236 S CB 0.997 63.959 63.200 -0.396 0.000 0.921 236 S HN 0.134 nan 8.310 nan 0.000 0.554 237 K N 1.160 121.504 120.400 -0.094 0.000 2.103 237 K HA -0.152 4.166 4.320 -0.002 0.000 0.207 237 K C 2.119 178.673 176.600 -0.077 0.000 1.048 237 K CA 1.928 58.184 56.287 -0.052 0.000 0.930 237 K CB -0.279 32.207 32.500 -0.024 0.000 0.716 237 K HN 0.771 nan 8.250 nan 0.000 0.444 238 E N 0.227 120.347 120.200 -0.133 0.000 2.051 238 E HA -0.209 4.140 4.350 -0.002 0.000 0.192 238 E C 2.034 178.529 176.600 -0.175 0.000 0.991 238 E CA 1.451 57.777 56.400 -0.124 0.000 0.799 238 E CB -0.636 29.021 29.700 -0.071 0.000 0.748 238 E HN 0.374 nan 8.360 nan 0.000 0.449 239 A N 2.025 124.655 122.820 -0.318 0.000 1.898 239 A HA -0.157 4.161 4.320 -0.002 0.000 0.216 239 A C 2.191 179.762 177.584 -0.021 0.000 1.181 239 A CA 1.602 53.495 52.037 -0.240 0.000 0.620 239 A CB -0.406 18.428 19.000 -0.277 0.000 0.819 239 A HN 0.164 nan 8.150 nan 0.000 0.442 240 K N -0.593 119.838 120.400 0.051 0.000 2.074 240 K HA -0.229 4.090 4.320 -0.002 0.000 0.209 240 K C 2.090 178.715 176.600 0.042 0.000 1.048 240 K CA 1.696 58.058 56.287 0.125 0.000 0.926 240 K CB -0.104 32.473 32.500 0.129 0.000 0.713 240 K HN 0.477 nan 8.250 nan 0.000 0.444 241 E N 1.302 121.497 120.200 -0.009 0.000 2.106 241 E HA -0.104 4.244 4.350 -0.002 0.000 0.192 241 E C 1.702 178.273 176.600 -0.048 0.000 0.984 241 E CA 1.088 57.474 56.400 -0.023 0.000 0.806 241 E CB -0.106 29.575 29.700 -0.031 0.000 0.750 241 E HN 0.267 nan 8.360 nan 0.000 0.458 242 I N -0.382 120.128 120.570 -0.100 0.000 2.202 242 I HA -0.214 3.955 4.170 -0.002 0.000 0.242 242 I C 1.800 177.848 176.117 -0.114 0.000 1.091 242 I CA 0.766 61.985 61.300 -0.135 0.000 1.368 242 I CB -0.310 37.545 38.000 -0.240 0.000 1.058 242 I HN 0.069 nan 8.210 nan 0.000 0.410 243 F N 1.341 121.145 119.950 -0.243 0.000 2.126 243 F HA -0.271 4.255 4.527 -0.001 0.000 0.299 243 F C 2.586 178.362 175.800 -0.039 0.000 1.096 243 F CA 1.728 59.529 58.000 -0.332 0.000 1.255 243 F CB -0.563 37.850 39.000 -0.978 0.000 0.997 243 F HN -0.044 nan 8.300 nan 0.000 0.479 244 K N 0.690 121.146 120.400 0.093 0.000 2.097 244 K HA -0.205 4.114 4.320 -0.002 0.000 0.206 244 K C 1.966 178.577 176.600 0.018 0.000 1.049 244 K CA 1.441 57.761 56.287 0.056 0.000 0.933 244 K CB -0.096 32.417 32.500 0.022 0.000 0.717 244 K HN 0.188 nan 8.250 nan 0.000 0.442 245 K N -0.564 119.820 120.400 -0.026 0.000 2.152 245 K HA -0.171 4.148 4.320 -0.002 0.000 0.206 245 K C 1.478 177.929 176.600 -0.248 0.000 1.048 245 K CA 1.434 57.622 56.287 -0.165 0.000 0.933 245 K CB -0.086 32.255 32.500 -0.265 0.000 0.721 245 K HN 0.274 nan 8.250 nan 0.000 0.447 246 Y N -0.501 119.785 120.300 -0.024 0.000 2.466 246 Y HA 0.117 4.665 4.550 -0.003 0.000 0.272 246 Y C 1.392 177.204 175.900 -0.147 0.000 1.169 246 Y CA 0.412 58.493 58.100 -0.032 0.000 1.285 246 Y CB 0.988 39.492 38.460 0.074 0.000 1.078 246 Y HN 0.254 nan 8.280 nan 0.000 0.523 247 G N -1.586 107.203 108.800 -0.019 0.000 2.179 247 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.220 247 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.220 247 G C -0.322 174.451 174.900 -0.211 0.000 0.990 247 G CA -0.581 44.432 45.100 -0.145 0.000 0.646 247 G HN 0.255 nan 8.290 nan 0.000 0.517 248 W N 1.295 122.558 121.300 -0.062 0.000 2.287 248 W HA 0.774 5.432 4.660 -0.004 0.000 0.313 248 W C 0.995 177.385 176.519 -0.216 0.000 1.267 248 W CA -0.519 56.732 57.345 -0.156 0.000 1.201 248 W CB 0.554 29.871 29.460 -0.237 0.000 1.196 248 W HN 0.107 nan 8.180 nan 0.000 0.536 249 R N 1.362 121.740 120.500 -0.203 0.000 2.919 249 R HA 0.368 4.707 4.340 -0.002 0.000 0.260 249 R C 0.567 176.583 176.300 -0.474 0.000 1.067 249 R CA -0.864 54.998 56.100 -0.397 0.000 1.003 249 R CB 2.042 31.926 30.300 -0.694 0.000 1.192 249 R HN 0.500 nan 8.270 nan 0.000 0.488 250 E N -0.334 119.741 120.200 -0.209 0.000 2.306 250 E HA 0.152 4.500 4.350 -0.002 0.000 0.201 250 E C -0.663 175.960 176.600 0.039 0.000 0.874 250 E CA 0.009 56.324 56.400 -0.141 0.000 0.972 250 E CB 0.553 30.108 29.700 -0.241 0.000 0.957 250 E HN 0.501 nan 8.360 nan 0.000 0.492 251 H N 0.000 119.194 119.070 0.207 0.000 2.539 251 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 251 H CA 0.000 56.098 56.048 0.084 0.000 1.023 251 H CB 0.000 29.779 29.762 0.028 0.000 1.292 251 H HN 0.000 nan 8.280 nan 0.000 0.496