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 1ul1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFEARLVQGS ILKKVLEALK DLINEACWDI SSSGVNLQSM DSSHVSLVQL DATA SEQUENCE TLRSEGFDTY RCDRNLAMGV NLTSMSKILK CAGNEDIITL RAEDNADTLA DATA SEQUENCE LVFEAPNQEK VSDYEMKLMD LDVEQLGIPE QEYScVVKMP SGEFARICRD DATA SEQUENCE LSHIGDAVVI ScAKDGVKFS ASGELGNGNI KLSQTSNVDK EEEAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKIEDE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.362 176.300 0.103 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 F N 2.140 122.001 119.950 -0.149 0.000 2.656 2 F HA 0.633 5.160 4.527 0.000 0.000 0.326 2 F C -2.091 173.564 175.800 -0.240 0.000 1.109 2 F CA -0.327 57.537 58.000 -0.227 0.000 1.086 2 F CB 1.096 39.977 39.000 -0.198 0.000 1.324 2 F HN 0.782 nan 8.300 nan 0.000 0.511 3 E N 4.917 124.578 120.200 -0.898 0.000 2.378 3 E HA 0.698 5.048 4.350 0.000 0.000 0.282 3 E C -2.014 174.095 176.600 -0.818 0.000 0.910 3 E CA -0.550 55.350 56.400 -0.832 0.000 0.816 3 E CB 1.421 30.879 29.700 -0.403 0.000 1.359 3 E HN 0.900 nan 8.360 nan 0.000 0.397 4 A N 4.847 127.154 122.820 -0.854 0.000 2.318 4 A HA 0.602 4.922 4.320 0.000 0.000 0.317 4 A C -0.730 176.783 177.584 -0.119 0.000 1.159 4 A CA -0.741 51.016 52.037 -0.466 0.000 0.799 4 A CB 1.107 19.727 19.000 -0.633 0.000 1.194 4 A HN 0.583 nan 8.150 nan 0.000 0.479 5 R N 2.988 123.532 120.500 0.074 0.000 2.295 5 R HA 0.557 4.897 4.340 0.000 0.000 0.324 5 R C -1.921 174.549 176.300 0.284 0.000 0.968 5 R CA -0.594 55.584 56.100 0.129 0.000 0.837 5 R CB 0.929 31.271 30.300 0.071 0.000 1.133 5 R HN 0.573 nan 8.270 nan 0.000 0.450 6 L N 6.345 127.728 121.223 0.266 0.000 2.316 6 L HA 0.245 4.585 4.340 0.000 0.000 0.280 6 L C 0.313 177.239 176.870 0.094 0.000 1.006 6 L CA -0.198 54.759 54.840 0.195 0.000 0.836 6 L CB 1.875 44.056 42.059 0.204 0.000 1.221 6 L HN 0.574 nan 8.230 nan 0.000 0.418 7 V N 2.917 122.862 119.914 0.051 0.000 2.295 7 V HA -0.138 3.982 4.120 0.000 0.000 0.246 7 V C 1.249 177.355 176.094 0.021 0.000 1.049 7 V CA 1.410 63.731 62.300 0.035 0.000 1.024 7 V CB -0.440 31.396 31.823 0.022 0.000 0.648 7 V HN 0.757 nan 8.190 nan 0.000 0.447 8 Q N 0.554 120.352 119.800 -0.005 0.000 2.837 8 Q HA 0.161 4.501 4.340 0.000 0.000 0.235 8 Q C 1.441 177.441 176.000 0.001 0.000 1.348 8 Q CA 0.520 56.316 55.803 -0.011 0.000 0.990 8 Q CB 0.465 29.183 28.738 -0.033 0.000 1.570 8 Q HN 0.562 nan 8.270 nan 0.000 0.575 9 G N 1.208 110.019 108.800 0.018 0.000 2.442 9 G HA2 -0.317 3.643 3.960 0.000 0.000 0.219 9 G HA3 -0.317 3.643 3.960 0.000 0.000 0.219 9 G C 1.512 176.412 174.900 0.001 0.000 1.141 9 G CA 1.084 46.199 45.100 0.026 0.000 0.763 9 G HN 0.621 nan 8.290 nan 0.000 0.554 10 S N 0.826 116.517 115.700 -0.016 0.000 2.423 10 S HA -0.197 4.273 4.470 0.000 0.000 0.238 10 S C 2.233 176.833 174.600 0.000 0.000 1.028 10 S CA 1.356 59.544 58.200 -0.020 0.000 1.000 10 S CB -0.464 62.725 63.200 -0.018 0.000 0.797 10 S HN 0.426 nan 8.310 nan 0.000 0.487 11 I N 0.890 121.466 120.570 0.010 0.000 2.127 11 I HA -0.164 4.006 4.170 0.000 0.000 0.241 11 I C 2.439 178.594 176.117 0.063 0.000 1.075 11 I CA 1.053 62.368 61.300 0.025 0.000 1.334 11 I CB -0.485 37.518 38.000 0.006 0.000 1.040 11 I HN 0.290 nan 8.210 nan 0.000 0.405 12 L N 0.862 122.136 121.223 0.084 0.000 1.994 12 L HA -0.210 4.131 4.340 0.000 0.000 0.208 12 L C 2.496 179.421 176.870 0.092 0.000 1.071 12 L CA 1.918 56.836 54.840 0.129 0.000 0.745 12 L CB -1.403 40.739 42.059 0.139 0.000 0.892 12 L HN 0.249 nan 8.230 nan 0.000 0.431 13 K N -0.020 120.398 120.400 0.030 0.000 2.000 13 K HA -0.261 4.059 4.320 0.000 0.000 0.218 13 K C 2.115 178.732 176.600 0.028 0.000 1.053 13 K CA 1.884 58.170 56.287 -0.000 0.000 0.946 13 K CB -0.257 32.210 32.500 -0.054 0.000 0.723 13 K HN 0.192 nan 8.250 nan 0.000 0.446 14 K N 0.599 121.012 120.400 0.022 0.000 2.113 14 K HA -0.163 4.157 4.320 0.000 0.000 0.208 14 K C 2.107 178.738 176.600 0.051 0.000 1.047 14 K CA 1.418 57.720 56.287 0.025 0.000 0.928 14 K CB -0.142 32.366 32.500 0.012 0.000 0.716 14 K HN -0.016 nan 8.250 nan 0.000 0.446 15 V N 1.397 121.359 119.914 0.079 0.000 2.237 15 V HA -0.249 3.871 4.120 0.000 0.000 0.245 15 V C 2.137 178.308 176.094 0.128 0.000 1.046 15 V CA 1.383 63.746 62.300 0.106 0.000 1.007 15 V CB -0.351 31.561 31.823 0.149 0.000 0.638 15 V HN 0.347 nan 8.190 nan 0.000 0.445 16 L N 0.006 121.325 121.223 0.161 0.000 2.349 16 L HA -0.159 4.181 4.340 0.000 0.000 0.220 16 L C 2.370 179.313 176.870 0.121 0.000 1.130 16 L CA 1.823 56.766 54.840 0.171 0.000 0.791 16 L CB -1.133 41.033 42.059 0.177 0.000 0.918 16 L HN 0.491 nan 8.230 nan 0.000 0.444 17 E N -0.398 119.857 120.200 0.092 0.000 2.122 17 E HA -0.019 4.331 4.350 0.000 0.000 0.190 17 E C 2.205 178.863 176.600 0.097 0.000 0.977 17 E CA 1.039 57.484 56.400 0.075 0.000 0.820 17 E CB 0.121 29.846 29.700 0.043 0.000 0.770 17 E HN 0.319 nan 8.360 nan 0.000 0.462 18 A N 0.372 123.258 122.820 0.110 0.000 1.930 18 A HA -0.077 4.243 4.320 0.000 0.000 0.217 18 A C 2.133 179.855 177.584 0.230 0.000 1.175 18 A CA 1.110 53.246 52.037 0.166 0.000 0.627 18 A CB -0.519 18.591 19.000 0.185 0.000 0.815 18 A HN 0.297 nan 8.150 nan 0.000 0.443 19 L N -0.270 121.056 121.223 0.170 0.000 2.049 19 L HA -0.156 4.184 4.340 0.000 0.000 0.203 19 L C 2.591 179.537 176.870 0.127 0.000 1.074 19 L CA 1.659 56.584 54.840 0.142 0.000 0.749 19 L CB -0.592 41.509 42.059 0.070 0.000 0.907 19 L HN 0.571 nan 8.230 nan 0.000 0.439 20 K N -0.090 120.383 120.400 0.121 0.000 2.189 20 K HA -0.249 4.071 4.320 0.000 0.000 0.207 20 K C 1.198 177.860 176.600 0.103 0.000 1.046 20 K CA 2.174 58.525 56.287 0.106 0.000 0.928 20 K CB -0.348 32.213 32.500 0.101 0.000 0.720 20 K HN 0.263 nan 8.250 nan 0.000 0.458 21 D N 0.109 120.592 120.400 0.139 0.000 2.333 21 D HA -0.027 4.613 4.640 0.000 0.000 0.208 21 D C 1.607 177.969 176.300 0.102 0.000 0.984 21 D CA 0.574 54.685 54.000 0.184 0.000 0.873 21 D CB 0.277 41.239 40.800 0.269 0.000 0.935 21 D HN 0.275 nan 8.370 nan 0.000 0.521 22 L N 0.336 121.573 121.223 0.023 0.000 2.515 22 L HA 0.274 4.615 4.340 0.000 0.000 0.223 22 L C 0.266 177.064 176.870 -0.119 0.000 1.079 22 L CA 0.405 55.109 54.840 -0.227 0.000 0.857 22 L CB 0.357 42.443 42.059 0.044 0.000 1.050 22 L HN -0.103 nan 8.230 nan 0.000 0.476 23 I N -4.025 116.536 120.570 -0.015 0.000 2.692 23 I HA 0.422 4.592 4.170 0.000 0.000 0.293 23 I C -0.276 175.856 176.117 0.024 0.000 1.200 23 I CA -0.681 60.619 61.300 -0.001 0.000 1.036 23 I CB 1.578 39.580 38.000 0.003 0.000 1.258 23 I HN -0.192 nan 8.210 nan 0.000 0.421 24 N N 3.433 122.150 118.700 0.028 0.000 2.376 24 N HA -0.012 4.728 4.740 0.000 0.000 0.177 24 N C -0.148 175.398 175.510 0.060 0.000 1.024 24 N CA 0.729 53.807 53.050 0.046 0.000 0.893 24 N CB 0.239 38.750 38.487 0.041 0.000 0.980 24 N HN 0.847 nan 8.380 nan 0.000 0.439 25 E N -0.861 119.371 120.200 0.053 0.000 2.423 25 E HA 0.756 5.106 4.350 0.000 0.000 0.280 25 E C -1.608 175.019 176.600 0.044 0.000 1.030 25 E CA -1.214 55.228 56.400 0.070 0.000 0.812 25 E CB 2.055 31.795 29.700 0.067 0.000 1.313 25 E HN -0.026 nan 8.360 nan 0.000 0.456 26 A N 0.198 123.057 122.820 0.065 0.000 2.515 26 A HA 0.570 4.890 4.320 0.000 0.000 0.292 26 A C -1.597 176.014 177.584 0.046 0.000 1.065 26 A CA -0.753 51.283 52.037 -0.003 0.000 0.641 26 A CB 1.163 20.092 19.000 -0.117 0.000 1.306 26 A HN 0.658 nan 8.150 nan 0.000 0.441 27 C N 0.415 119.701 119.300 -0.023 0.000 2.295 27 C HA 0.611 5.071 4.460 0.000 0.000 0.331 27 C C -0.845 174.128 174.990 -0.028 0.000 1.280 27 C CA -0.159 58.887 59.018 0.047 0.000 1.746 27 C CB -0.778 26.972 27.740 0.016 0.000 2.328 27 C HN 0.572 nan 8.230 nan 0.000 0.521 28 W N 2.574 123.852 121.300 -0.038 0.000 2.342 28 W HA 0.267 4.927 4.660 0.000 0.000 0.310 28 W C 0.338 176.803 176.519 -0.091 0.000 1.128 28 W CA -0.310 57.004 57.345 -0.052 0.000 1.322 28 W CB 0.199 29.630 29.460 -0.049 0.000 1.251 28 W HN 0.539 nan 8.180 nan 0.000 0.439 29 D N 4.142 124.583 120.400 0.068 0.000 2.402 29 D HA 0.106 4.746 4.640 0.000 0.000 0.235 29 D C -0.238 176.057 176.300 -0.009 0.000 1.226 29 D CA 0.011 54.018 54.000 0.011 0.000 0.918 29 D CB 0.428 41.220 40.800 -0.013 0.000 1.043 29 D HN 0.087 nan 8.370 nan 0.000 0.506 30 I N 2.472 122.984 120.570 -0.098 0.000 2.428 30 I HA 0.219 4.389 4.170 0.000 0.000 0.289 30 I C 0.991 177.051 176.117 -0.096 0.000 1.019 30 I CA -0.227 60.951 61.300 -0.203 0.000 1.351 30 I CB 0.907 38.505 38.000 -0.670 0.000 1.412 30 I HN 0.344 nan 8.210 nan 0.000 0.513 31 S N 2.699 118.415 115.700 0.026 0.000 2.727 31 S HA 0.276 4.747 4.470 0.000 0.000 0.278 31 S C 0.619 175.352 174.600 0.223 0.000 1.186 31 S CA 0.021 58.268 58.200 0.078 0.000 0.836 31 S CB 1.190 64.419 63.200 0.048 0.000 1.186 31 S HN 0.574 nan 8.310 nan 0.000 0.499 32 S N 0.519 116.320 115.700 0.169 0.000 2.447 32 S HA -0.068 4.402 4.470 0.000 0.000 0.233 32 S C 1.963 176.643 174.600 0.134 0.000 1.006 32 S CA 1.449 59.776 58.200 0.211 0.000 0.957 32 S CB -0.861 62.410 63.200 0.118 0.000 0.773 32 S HN 1.020 nan 8.310 nan 0.000 0.507 33 S N 1.691 117.432 115.700 0.068 0.000 2.336 33 S HA 0.395 4.865 4.470 0.000 0.000 0.214 33 S C 1.107 175.642 174.600 -0.109 0.000 1.032 33 S CA 1.278 59.476 58.200 -0.003 0.000 1.001 33 S CB -0.782 62.425 63.200 0.011 0.000 0.953 33 S HN 1.013 nan 8.310 nan 0.000 0.430 34 G N -0.344 108.414 108.800 -0.069 0.000 2.512 34 G HA2 0.425 4.385 3.960 0.000 0.000 0.186 34 G HA3 0.425 4.385 3.960 0.000 0.000 0.186 34 G C -1.725 173.229 174.900 0.090 0.000 1.189 34 G CA 0.018 45.025 45.100 -0.154 0.000 0.994 34 G HN 0.592 nan 8.290 nan 0.000 0.506 35 V N 2.393 122.401 119.914 0.157 0.000 2.448 35 V HA 0.607 4.728 4.120 0.000 0.000 0.295 35 V C -0.935 175.242 176.094 0.138 0.000 1.025 35 V CA -0.907 61.523 62.300 0.216 0.000 0.859 35 V CB 1.328 33.384 31.823 0.388 0.000 0.988 35 V HN 0.650 nan 8.190 nan 0.000 0.431 36 N N 4.602 123.346 118.700 0.074 0.000 2.321 36 N HA 0.783 5.523 4.740 0.000 0.000 0.290 36 N C -1.338 174.106 175.510 -0.110 0.000 1.212 36 N CA -0.591 52.444 53.050 -0.025 0.000 0.767 36 N CB 3.244 41.716 38.487 -0.025 0.000 1.494 36 N HN 0.629 nan 8.380 nan 0.000 0.479 37 L N 0.035 121.136 121.223 -0.205 0.000 2.588 37 L HA 0.361 4.702 4.340 0.000 0.000 0.263 37 L C -1.719 175.001 176.870 -0.252 0.000 0.935 37 L CA -0.293 54.350 54.840 -0.328 0.000 0.891 37 L CB 2.260 43.910 42.059 -0.682 0.000 1.318 37 L HN 0.555 nan 8.230 nan 0.000 0.409 38 Q N 2.786 122.462 119.800 -0.205 0.000 2.359 38 Q HA 0.757 5.097 4.340 0.000 0.000 0.274 38 Q C -1.753 174.156 176.000 -0.151 0.000 1.074 38 Q CA -0.471 55.236 55.803 -0.160 0.000 0.810 38 Q CB 2.497 31.163 28.738 -0.121 0.000 1.342 38 Q HN 0.688 nan 8.270 nan 0.000 0.427 39 S N 2.474 118.094 115.700 -0.134 0.000 2.586 39 S HA 0.543 5.013 4.470 0.000 0.000 0.277 39 S C -1.463 173.075 174.600 -0.102 0.000 1.131 39 S CA -0.594 57.533 58.200 -0.120 0.000 0.848 39 S CB 1.066 64.201 63.200 -0.108 0.000 1.091 39 S HN 0.623 nan 8.310 nan 0.000 0.453 40 M N 2.890 122.412 119.600 -0.130 0.000 2.753 40 M HA 0.494 4.974 4.480 0.000 0.000 0.299 40 M C -0.354 175.928 176.300 -0.030 0.000 1.219 40 M CA -1.029 54.210 55.300 -0.101 0.000 0.900 40 M CB 0.737 33.196 32.600 -0.235 0.000 1.628 40 M HN 0.774 nan 8.290 nan 0.000 0.502 41 D N 0.244 120.677 120.400 0.055 0.000 2.329 41 D HA 0.076 4.716 4.640 0.000 0.000 0.246 41 D C 0.753 177.163 176.300 0.183 0.000 1.111 41 D CA -0.161 53.904 54.000 0.108 0.000 0.941 41 D CB 1.029 41.944 40.800 0.192 0.000 1.169 41 D HN 0.785 nan 8.370 nan 0.000 0.441 42 S N 0.653 116.452 115.700 0.164 0.000 2.461 42 S HA -0.263 4.207 4.470 0.000 0.000 0.246 42 S C 1.715 176.457 174.600 0.237 0.000 1.007 42 S CA 1.375 59.697 58.200 0.203 0.000 0.976 42 S CB -0.393 62.872 63.200 0.109 0.000 0.763 42 S HN 0.542 nan 8.310 nan 0.000 0.508 43 S N 0.522 116.366 115.700 0.239 0.000 2.503 43 S HA 0.053 4.523 4.470 0.000 0.000 0.217 43 S C 0.398 175.125 174.600 0.211 0.000 0.999 43 S CA 0.070 58.369 58.200 0.165 0.000 0.914 43 S CB -0.780 62.542 63.200 0.204 0.000 0.782 43 S HN 0.769 nan 8.310 nan 0.000 0.520 44 H N -0.689 118.402 119.070 0.035 0.000 2.903 44 H HA -0.107 4.450 4.556 0.000 0.000 0.285 44 H C 0.523 175.848 175.328 -0.007 0.000 1.231 44 H CA 0.379 56.435 56.048 0.013 0.000 1.135 44 H CB -2.160 27.610 29.762 0.013 0.000 1.328 44 H HN 0.440 nan 8.280 nan 0.000 0.388 45 V N -1.975 117.970 119.914 0.052 0.000 3.578 45 V HA 0.265 4.385 4.120 0.000 0.000 0.290 45 V C 0.977 177.014 176.094 -0.094 0.000 1.376 45 V CA 0.692 62.960 62.300 -0.053 0.000 1.083 45 V CB 1.010 32.725 31.823 -0.180 0.000 0.911 45 V HN 0.434 nan 8.190 nan 0.000 0.433 46 S N 1.067 116.739 115.700 -0.046 0.000 2.615 46 S HA 0.865 5.335 4.470 0.000 0.000 0.269 46 S C -1.391 173.260 174.600 0.085 0.000 1.161 46 S CA -0.459 57.777 58.200 0.060 0.000 0.817 46 S CB 2.482 65.753 63.200 0.119 0.000 1.131 46 S HN 1.170 nan 8.310 nan 0.000 0.467 47 L N -1.034 120.259 121.223 0.117 0.000 2.622 47 L HA 0.940 5.280 4.340 0.000 0.000 0.258 47 L C -1.190 175.698 176.870 0.029 0.000 0.996 47 L CA -0.963 53.909 54.840 0.055 0.000 0.858 47 L CB 1.292 43.342 42.059 -0.015 0.000 1.449 47 L HN 0.975 nan 8.230 nan 0.000 0.411 48 V N -0.277 119.601 119.914 -0.061 0.000 2.483 48 V HA 0.763 4.884 4.120 0.000 0.000 0.295 48 V C -0.409 175.580 176.094 -0.175 0.000 1.035 48 V CA -0.315 61.847 62.300 -0.230 0.000 0.896 48 V CB 1.309 32.981 31.823 -0.251 0.000 0.986 48 V HN 0.924 nan 8.190 nan 0.000 0.447 49 Q N 3.860 123.557 119.800 -0.172 0.000 2.674 49 Q HA 0.428 4.768 4.340 0.000 0.000 0.249 49 Q C -1.285 174.658 176.000 -0.096 0.000 1.011 49 Q CA -0.545 55.219 55.803 -0.066 0.000 0.734 49 Q CB 1.431 30.231 28.738 0.103 0.000 1.201 49 Q HN 0.972 nan 8.270 nan 0.000 0.498 50 L N 2.479 123.594 121.223 -0.181 0.000 2.326 50 L HA 0.608 4.948 4.340 0.000 0.000 0.278 50 L C -0.902 175.837 176.870 -0.218 0.000 1.092 50 L CA 0.605 55.319 54.840 -0.210 0.000 0.810 50 L CB 1.556 43.465 42.059 -0.251 0.000 1.153 50 L HN 0.343 nan 8.230 nan 0.000 0.439 51 T N 6.871 121.218 114.554 -0.345 0.000 3.031 51 T HA 0.473 4.823 4.350 0.000 0.000 0.305 51 T C -0.564 174.007 174.700 -0.216 0.000 0.985 51 T CA -0.292 61.613 62.100 -0.325 0.000 1.008 51 T CB 0.787 69.322 68.868 -0.555 0.000 1.005 51 T HN 0.497 nan 8.240 nan 0.000 0.444 52 L N 3.571 124.787 121.223 -0.012 0.000 2.433 52 L HA 0.445 4.785 4.340 0.000 0.000 0.256 52 L C 0.548 177.520 176.870 0.171 0.000 1.063 52 L CA -0.762 54.136 54.840 0.097 0.000 0.922 52 L CB 0.881 43.126 42.059 0.310 0.000 1.238 52 L HN 0.435 nan 8.230 nan 0.000 0.466 53 R N 0.699 121.227 120.500 0.047 0.000 2.523 53 R HA -0.087 4.253 4.340 0.000 0.000 0.281 53 R C 1.573 177.923 176.300 0.084 0.000 0.969 53 R CA 0.432 56.550 56.100 0.031 0.000 1.093 53 R CB 0.668 30.969 30.300 0.001 0.000 0.917 53 R HN 0.684 nan 8.270 nan 0.000 0.408 54 S N 1.663 117.316 115.700 -0.078 0.000 2.537 54 S HA -0.123 4.347 4.470 0.000 0.000 0.240 54 S C 1.069 175.684 174.600 0.024 0.000 0.981 54 S CA 0.920 58.979 58.200 -0.235 0.000 0.948 54 S CB 0.066 62.711 63.200 -0.925 0.000 0.759 54 S HN 0.619 nan 8.310 nan 0.000 0.531 55 E N 1.319 121.527 120.200 0.013 0.000 2.274 55 E HA 0.126 4.476 4.350 0.000 0.000 0.194 55 E C 2.054 178.663 176.600 0.016 0.000 0.996 55 E CA 0.894 57.306 56.400 0.021 0.000 0.840 55 E CB -0.695 29.007 29.700 0.004 0.000 0.772 55 E HN 0.685 nan 8.360 nan 0.000 0.491 56 G N -0.480 108.301 108.800 -0.032 0.000 2.551 56 G HA2 -0.044 3.916 3.960 0.000 0.000 0.216 56 G HA3 -0.044 3.916 3.960 0.000 0.000 0.216 56 G C 0.102 174.873 174.900 -0.215 0.000 1.137 56 G CA -0.263 44.740 45.100 -0.162 0.000 0.798 56 G HN 0.042 nan 8.290 nan 0.000 0.536 57 F N 0.517 120.481 119.950 0.023 0.000 2.418 57 F HA 0.266 4.793 4.527 0.000 0.000 0.341 57 F C 1.386 177.228 175.800 0.069 0.000 1.120 57 F CA -0.597 57.449 58.000 0.075 0.000 1.232 57 F CB 1.115 40.216 39.000 0.169 0.000 1.175 57 F HN -0.007 nan 8.300 nan 0.000 0.569 58 D N 0.008 120.540 120.400 0.221 0.000 2.178 58 D HA -0.095 4.545 4.640 0.000 0.000 0.201 58 D C 0.298 176.688 176.300 0.150 0.000 0.980 58 D CA 1.487 55.570 54.000 0.138 0.000 0.842 58 D CB 0.212 41.072 40.800 0.101 0.000 0.948 58 D HN 0.551 nan 8.370 nan 0.000 0.472 59 T N -3.240 111.433 114.554 0.199 0.000 3.105 59 T HA 0.423 4.773 4.350 0.000 0.000 0.321 59 T C -1.292 173.523 174.700 0.192 0.000 1.135 59 T CA -0.975 61.215 62.100 0.150 0.000 1.053 59 T CB 1.137 70.044 68.868 0.065 0.000 1.133 59 T HN 0.035 nan 8.240 nan 0.000 0.463 60 Y N 1.808 122.120 120.300 0.020 0.000 2.605 60 Y HA 0.853 5.403 4.550 0.000 0.000 0.343 60 Y C -0.462 175.418 175.900 -0.033 0.000 1.036 60 Y CA -1.215 56.858 58.100 -0.045 0.000 1.065 60 Y CB 1.819 40.281 38.460 0.004 0.000 1.288 60 Y HN 0.960 nan 8.280 nan 0.000 0.481 61 R N 3.446 123.672 120.500 -0.457 0.000 3.599 61 R HA 0.240 4.581 4.340 0.000 0.000 0.310 61 R C -2.498 173.645 176.300 -0.262 0.000 1.004 61 R CA -0.145 55.826 56.100 -0.214 0.000 1.105 61 R CB -0.043 30.170 30.300 -0.144 0.000 1.350 61 R HN 0.796 nan 8.270 nan 0.000 0.412 62 C N 5.498 124.731 119.300 -0.112 0.000 2.801 62 C HA 0.364 4.824 4.460 0.000 0.000 0.296 62 C C 1.021 176.029 174.990 0.030 0.000 1.054 62 C CA -0.497 58.516 59.018 -0.008 0.000 1.442 62 C CB -0.072 27.688 27.740 0.034 0.000 1.860 62 C HN 0.847 nan 8.230 nan 0.000 0.459 63 D N 2.791 123.199 120.400 0.014 0.000 2.103 63 D HA 0.150 4.790 4.640 0.000 0.000 0.199 63 D C 1.102 177.411 176.300 0.016 0.000 0.978 63 D CA 1.293 55.304 54.000 0.018 0.000 0.829 63 D CB 0.030 40.834 40.800 0.008 0.000 0.981 63 D HN 0.711 nan 8.370 nan 0.000 0.464 64 R N 0.581 121.086 120.500 0.008 0.000 2.445 64 R HA 0.389 4.729 4.340 0.000 0.000 0.308 64 R C -0.267 176.025 176.300 -0.013 0.000 0.961 64 R CA -0.711 55.389 56.100 0.000 0.000 0.862 64 R CB -0.758 29.540 30.300 -0.002 0.000 1.144 64 R HN 0.298 nan 8.270 nan 0.000 0.447 65 N N 0.767 119.458 118.700 -0.015 0.000 2.395 65 N HA 0.217 4.957 4.740 0.000 0.000 0.246 65 N C -0.823 174.652 175.510 -0.059 0.000 1.246 65 N CA 0.098 53.127 53.050 -0.035 0.000 0.879 65 N CB 0.367 38.842 38.487 -0.020 0.000 1.098 65 N HN 0.374 nan 8.380 nan 0.000 0.444 66 L N 0.733 121.894 121.223 -0.103 0.000 2.350 66 L HA 0.635 4.975 4.340 0.000 0.000 0.260 66 L C -0.827 175.991 176.870 -0.086 0.000 1.015 66 L CA -0.655 54.120 54.840 -0.110 0.000 0.821 66 L CB 1.969 43.915 42.059 -0.189 0.000 1.370 66 L HN 0.636 nan 8.230 nan 0.000 0.416 67 A N 2.937 125.729 122.820 -0.046 0.000 2.702 67 A HA 0.677 4.997 4.320 0.000 0.000 0.305 67 A C -0.785 176.813 177.584 0.023 0.000 1.213 67 A CA -0.447 51.588 52.037 -0.003 0.000 0.745 67 A CB 0.258 19.258 19.000 -0.001 0.000 1.161 67 A HN 0.607 nan 8.150 nan 0.000 0.445 68 M N 1.889 121.523 119.600 0.058 0.000 2.185 68 M HA 0.387 4.868 4.480 0.000 0.000 0.357 68 M C 0.819 177.213 176.300 0.157 0.000 1.260 68 M CA 0.042 55.387 55.300 0.074 0.000 1.124 68 M CB 1.309 33.918 32.600 0.015 0.000 1.600 68 M HN 0.664 nan 8.290 nan 0.000 0.467 69 G N 2.611 111.473 108.800 0.103 0.000 2.320 69 G HA2 0.548 4.508 3.960 0.000 0.000 0.300 69 G HA3 0.548 4.508 3.960 0.000 0.000 0.300 69 G C -0.907 174.073 174.900 0.134 0.000 1.126 69 G CA -0.376 44.793 45.100 0.115 0.000 0.896 69 G HN 0.557 nan 8.290 nan 0.000 0.436 70 V N 3.457 123.491 119.914 0.200 0.000 2.623 70 V HA 0.259 4.379 4.120 0.000 0.000 0.304 70 V C -0.320 175.880 176.094 0.177 0.000 1.054 70 V CA -1.382 61.035 62.300 0.196 0.000 0.882 70 V CB 1.959 33.964 31.823 0.303 0.000 1.002 70 V HN 0.800 nan 8.190 nan 0.000 0.424 71 N N 4.992 123.764 118.700 0.120 0.000 2.421 71 N HA 0.179 4.919 4.740 0.000 0.000 0.260 71 N C 1.089 176.673 175.510 0.124 0.000 1.173 71 N CA 0.023 53.134 53.050 0.102 0.000 0.960 71 N CB 0.839 39.370 38.487 0.073 0.000 1.273 71 N HN 0.713 nan 8.380 nan 0.000 0.497 72 L N 2.411 123.723 121.223 0.148 0.000 1.997 72 L HA -0.294 4.046 4.340 0.000 0.000 0.216 72 L C 2.118 179.064 176.870 0.127 0.000 1.074 72 L CA 1.633 56.575 54.840 0.171 0.000 0.763 72 L CB -1.028 41.119 42.059 0.148 0.000 0.890 72 L HN 0.479 nan 8.230 nan 0.000 0.434 73 T N -0.617 113.994 114.554 0.095 0.000 2.653 73 T HA -0.244 4.107 4.350 0.000 0.000 0.268 73 T C 2.090 176.828 174.700 0.063 0.000 1.035 73 T CA 1.946 64.090 62.100 0.074 0.000 1.154 73 T CB -0.280 68.624 68.868 0.061 0.000 0.862 73 T HN 0.334 nan 8.240 nan 0.000 0.441 74 S N 0.787 116.524 115.700 0.062 0.000 2.383 74 S HA -0.037 4.433 4.470 0.000 0.000 0.229 74 S C 2.090 176.717 174.600 0.045 0.000 1.030 74 S CA 1.095 59.323 58.200 0.048 0.000 1.002 74 S CB -0.362 62.867 63.200 0.047 0.000 0.829 74 S HN 0.398 nan 8.310 nan 0.000 0.467 75 M N 0.809 120.449 119.600 0.068 0.000 2.086 75 M HA -0.118 4.362 4.480 0.000 0.000 0.261 75 M C 2.599 178.936 176.300 0.062 0.000 1.067 75 M CA 1.267 56.608 55.300 0.069 0.000 1.116 75 M CB -0.592 32.074 32.600 0.109 0.000 1.348 75 M HN 0.394 nan 8.290 nan 0.000 0.407 76 S N 0.496 116.239 115.700 0.071 0.000 2.368 76 S HA -0.216 4.254 4.470 0.000 0.000 0.226 76 S C 1.780 176.387 174.600 0.013 0.000 1.044 76 S CA 1.716 59.946 58.200 0.050 0.000 1.062 76 S CB -0.138 63.097 63.200 0.058 0.000 0.931 76 S HN 0.405 nan 8.310 nan 0.000 0.440 77 K N 0.296 120.702 120.400 0.009 0.000 2.057 77 K HA -0.010 4.310 4.320 0.000 0.000 0.207 77 K C 2.093 178.656 176.600 -0.061 0.000 1.049 77 K CA 1.740 58.016 56.287 -0.017 0.000 0.931 77 K CB -0.342 32.156 32.500 -0.004 0.000 0.714 77 K HN 0.494 nan 8.250 nan 0.000 0.440 78 I N 0.882 121.415 120.570 -0.062 0.000 2.439 78 I HA -0.208 3.962 4.170 0.000 0.000 0.251 78 I C 2.067 178.146 176.117 -0.062 0.000 1.139 78 I CA 0.944 62.157 61.300 -0.146 0.000 1.438 78 I CB -0.201 37.743 38.000 -0.093 0.000 1.085 78 I HN 0.107 nan 8.210 nan 0.000 0.427 79 L N 0.589 121.804 121.223 -0.014 0.000 2.313 79 L HA -0.089 4.251 4.340 0.000 0.000 0.214 79 L C 2.159 178.887 176.870 -0.237 0.000 1.119 79 L CA 0.890 55.664 54.840 -0.110 0.000 0.809 79 L CB -0.301 41.738 42.059 -0.033 0.000 0.933 79 L HN 0.148 nan 8.230 nan 0.000 0.449 80 K N -0.852 119.462 120.400 -0.143 0.000 2.515 80 K HA -0.068 4.253 4.320 0.000 0.000 0.196 80 K C 1.616 178.125 176.600 -0.152 0.000 1.038 80 K CA 0.474 56.685 56.287 -0.126 0.000 0.967 80 K CB -0.084 32.374 32.500 -0.069 0.000 0.780 80 K HN 0.388 nan 8.250 nan 0.000 0.483 81 C N 0.303 119.481 119.300 -0.204 0.000 2.799 81 C HA 0.314 4.775 4.460 0.000 0.000 0.267 81 C C 1.076 175.921 174.990 -0.242 0.000 1.257 81 C CA -0.990 57.951 59.018 -0.128 0.000 1.702 81 C CB -0.764 26.913 27.740 -0.105 0.000 1.934 81 C HN 0.309 nan 8.230 nan 0.000 0.594 82 A N 1.001 123.411 122.820 -0.684 0.000 2.331 82 A HA 0.579 4.899 4.320 0.000 0.000 0.283 82 A C 0.643 177.994 177.584 -0.389 0.000 1.142 82 A CA 0.192 51.642 52.037 -0.979 0.000 0.812 82 A CB 0.113 18.133 19.000 -1.634 0.000 1.074 82 A HN 0.488 nan 8.150 nan 0.000 0.497 83 G N 1.340 110.010 108.800 -0.216 0.000 2.361 83 G HA2 0.192 4.152 3.960 0.000 0.000 0.260 83 G HA3 0.192 4.152 3.960 0.000 0.000 0.260 83 G C 0.587 175.426 174.900 -0.102 0.000 1.261 83 G CA -0.418 44.618 45.100 -0.106 0.000 0.897 83 G HN 0.827 nan 8.290 nan 0.000 0.499 84 N N 1.461 120.113 118.700 -0.081 0.000 2.396 84 N HA -0.150 4.590 4.740 0.000 0.000 0.191 84 N C 1.132 176.618 175.510 -0.040 0.000 1.015 84 N CA 1.439 54.453 53.050 -0.061 0.000 0.893 84 N CB 0.329 38.790 38.487 -0.042 0.000 0.956 84 N HN 0.769 nan 8.380 nan 0.000 0.445 85 E N -0.244 119.937 120.200 -0.030 0.000 2.583 85 E HA 0.121 4.471 4.350 0.000 0.000 0.213 85 E C -0.648 175.952 176.600 -0.000 0.000 0.989 85 E CA -0.353 56.039 56.400 -0.012 0.000 0.991 85 E CB 0.477 30.174 29.700 -0.006 0.000 1.040 85 E HN 0.208 nan 8.360 nan 0.000 0.481 86 D N 0.778 121.174 120.400 -0.006 0.000 2.377 86 D HA 0.188 4.828 4.640 0.000 0.000 0.245 86 D C -0.063 176.268 176.300 0.052 0.000 1.196 86 D CA -0.020 53.997 54.000 0.029 0.000 0.962 86 D CB 1.016 41.836 40.800 0.034 0.000 1.127 86 D HN -0.017 nan 8.370 nan 0.000 0.471 87 I N 1.906 122.530 120.570 0.091 0.000 2.310 87 I HA 0.184 4.354 4.170 0.000 0.000 0.287 87 I C -0.304 175.913 176.117 0.166 0.000 1.073 87 I CA -0.670 60.691 61.300 0.101 0.000 1.216 87 I CB 0.446 38.493 38.000 0.080 0.000 1.415 87 I HN 0.105 nan 8.210 nan 0.000 0.480 88 I N 5.538 126.222 120.570 0.190 0.000 2.634 88 I HA 0.097 4.267 4.170 0.000 0.000 0.284 88 I C 0.486 176.715 176.117 0.187 0.000 1.124 88 I CA 0.949 62.424 61.300 0.293 0.000 1.417 88 I CB 0.912 39.063 38.000 0.251 0.000 1.396 88 I HN 0.458 nan 8.210 nan 0.000 0.571 89 T N 6.974 121.605 114.554 0.128 0.000 3.050 89 T HA 0.484 4.835 4.350 0.000 0.000 0.310 89 T C -0.329 174.329 174.700 -0.071 0.000 0.978 89 T CA -0.606 61.506 62.100 0.020 0.000 1.013 89 T CB 0.508 69.366 68.868 -0.016 0.000 1.000 89 T HN 0.218 nan 8.240 nan 0.000 0.447 90 L N 2.947 124.088 121.223 -0.136 0.000 2.399 90 L HA 0.775 5.115 4.340 0.000 0.000 0.266 90 L C 0.417 177.022 176.870 -0.442 0.000 1.114 90 L CA -0.859 53.844 54.840 -0.228 0.000 0.804 90 L CB 1.012 42.967 42.059 -0.174 0.000 1.146 90 L HN 0.514 nan 8.230 nan 0.000 0.451 91 R N 1.450 121.746 120.500 -0.340 0.000 2.604 91 R HA 0.763 5.103 4.340 0.000 0.000 0.261 91 R C -2.174 174.064 176.300 -0.103 0.000 1.080 91 R CA -0.403 55.490 56.100 -0.345 0.000 0.917 91 R CB 1.991 32.147 30.300 -0.240 0.000 1.252 91 R HN 0.774 nan 8.270 nan 0.000 0.456 92 A N 2.811 125.638 122.820 0.010 0.000 2.547 92 A HA 0.565 4.885 4.320 0.000 0.000 0.297 92 A C -1.324 176.295 177.584 0.059 0.000 1.056 92 A CA -0.832 51.263 52.037 0.098 0.000 0.688 92 A CB 1.823 20.967 19.000 0.240 0.000 1.282 92 A HN 0.635 nan 8.150 nan 0.000 0.400 93 E N 0.518 120.731 120.200 0.021 0.000 2.342 93 E HA 0.180 4.530 4.350 0.000 0.000 0.257 93 E C 0.355 176.963 176.600 0.012 0.000 1.150 93 E CA -0.581 55.824 56.400 0.007 0.000 0.926 93 E CB 0.595 30.291 29.700 -0.007 0.000 1.074 93 E HN 0.654 nan 8.360 nan 0.000 0.449 94 D N 0.828 121.231 120.400 0.004 0.000 2.212 94 D HA -0.201 4.439 4.640 0.000 0.000 0.197 94 D C 0.178 176.476 176.300 -0.002 0.000 1.004 94 D CA 1.473 55.473 54.000 0.001 0.000 0.864 94 D CB -0.091 40.707 40.800 -0.003 0.000 1.027 94 D HN 0.335 nan 8.370 nan 0.000 0.455 95 N N 0.542 119.240 118.700 -0.003 0.000 3.052 95 N HA 0.313 5.053 4.740 0.000 0.000 0.302 95 N C -0.742 174.767 175.510 -0.002 0.000 1.332 95 N CA -0.399 52.650 53.050 -0.003 0.000 1.129 95 N CB 0.648 39.134 38.487 -0.003 0.000 1.436 95 N HN 0.146 nan 8.380 nan 0.000 0.536 96 A N 0.885 123.704 122.820 -0.001 0.000 2.531 96 A HA 0.006 4.326 4.320 0.000 0.000 0.236 96 A C 0.934 178.518 177.584 0.000 0.000 1.062 96 A CA 0.173 52.211 52.037 0.000 0.000 0.760 96 A CB 0.278 19.282 19.000 0.006 0.000 0.995 96 A HN 0.581 nan 8.150 nan 0.000 0.501 97 D N 0.056 120.456 120.400 -0.000 0.000 2.500 97 D HA 0.090 4.730 4.640 0.000 0.000 0.218 97 D C 0.321 176.623 176.300 0.002 0.000 1.140 97 D CA 0.900 54.902 54.000 0.002 0.000 0.830 97 D CB -0.061 40.740 40.800 0.002 0.000 1.055 97 D HN 0.632 nan 8.370 nan 0.000 0.512 98 T N -2.188 112.364 114.554 -0.002 0.000 2.843 98 T HA 0.590 4.940 4.350 0.000 0.000 0.302 98 T C -1.136 173.557 174.700 -0.012 0.000 1.232 98 T CA -0.979 61.118 62.100 -0.006 0.000 1.009 98 T CB 2.250 71.114 68.868 -0.007 0.000 1.254 98 T HN 0.068 nan 8.240 nan 0.000 0.504 99 L N 1.438 122.649 121.223 -0.020 0.000 2.333 99 L HA 0.783 5.123 4.340 0.000 0.000 0.280 99 L C -0.208 176.635 176.870 -0.045 0.000 1.004 99 L CA -1.075 53.745 54.840 -0.033 0.000 0.820 99 L CB 1.409 43.433 42.059 -0.059 0.000 1.247 99 L HN 1.099 nan 8.230 nan 0.000 0.416 100 A N 5.746 128.529 122.820 -0.062 0.000 2.289 100 A HA 0.677 4.997 4.320 0.000 0.000 0.298 100 A C -1.089 176.423 177.584 -0.120 0.000 1.208 100 A CA -0.376 51.607 52.037 -0.091 0.000 0.845 100 A CB 0.468 19.407 19.000 -0.101 0.000 1.125 100 A HN 0.561 nan 8.150 nan 0.000 0.517 101 L N 2.550 123.683 121.223 -0.151 0.000 2.365 101 L HA 0.594 4.934 4.340 0.000 0.000 0.273 101 L C -0.533 176.110 176.870 -0.379 0.000 1.000 101 L CA -0.356 54.350 54.840 -0.223 0.000 0.819 101 L CB 2.207 44.130 42.059 -0.226 0.000 1.284 101 L HN 0.371 nan 8.230 nan 0.000 0.418 102 V N 3.200 122.928 119.914 -0.310 0.000 2.398 102 V HA 0.402 4.522 4.120 0.000 0.000 0.282 102 V C -0.791 175.262 176.094 -0.069 0.000 1.014 102 V CA -0.516 61.627 62.300 -0.262 0.000 0.838 102 V CB 0.790 32.538 31.823 -0.126 0.000 1.018 102 V HN 0.358 nan 8.190 nan 0.000 0.432 103 F N 2.074 122.070 119.950 0.076 0.000 2.438 103 F HA 0.508 5.035 4.527 -0.000 0.000 0.356 103 F C 0.810 176.636 175.800 0.043 0.000 1.099 103 F CA -1.184 56.856 58.000 0.067 0.000 1.185 103 F CB 0.548 39.609 39.000 0.101 0.000 1.115 103 F HN 0.446 nan 8.300 nan 0.000 0.526 104 E N 1.860 122.191 120.200 0.218 0.000 2.141 104 E HA 0.569 4.919 4.350 0.000 0.000 0.259 104 E C -0.660 175.997 176.600 0.095 0.000 0.883 104 E CA -0.749 55.723 56.400 0.120 0.000 0.744 104 E CB 1.456 31.204 29.700 0.079 0.000 1.150 104 E HN 0.704 nan 8.360 nan 0.000 0.420 105 A N 4.681 127.550 122.820 0.082 0.000 2.450 105 A HA 0.231 4.551 4.320 0.000 0.000 0.255 105 A C -1.709 175.900 177.584 0.041 0.000 1.096 105 A CA -1.065 51.006 52.037 0.056 0.000 0.778 105 A CB 0.210 19.239 19.000 0.049 0.000 1.031 105 A HN 0.444 nan 8.150 nan 0.000 0.494 106 P HA -0.177 nan 4.420 nan 0.000 0.216 106 P C 0.948 178.260 177.300 0.021 0.000 1.150 106 P CA 1.649 64.764 63.100 0.025 0.000 0.837 106 P CB -0.114 31.598 31.700 0.020 0.000 0.786 107 N N -0.348 118.364 118.700 0.020 0.000 2.651 107 N HA -0.182 4.558 4.740 0.000 0.000 0.193 107 N C 0.667 176.187 175.510 0.017 0.000 1.149 107 N CA 0.613 53.673 53.050 0.016 0.000 0.933 107 N CB -1.079 37.417 38.487 0.016 0.000 0.974 107 N HN -0.026 nan 8.380 nan 0.000 0.448 108 Q N -1.963 117.849 119.800 0.020 0.000 2.377 108 Q HA -0.267 4.073 4.340 0.000 0.000 0.234 108 Q C 0.161 176.170 176.000 0.015 0.000 0.847 108 Q CA 1.616 57.429 55.803 0.017 0.000 1.280 108 Q CB -1.530 27.215 28.738 0.013 0.000 1.717 108 Q HN 0.663 nan 8.270 nan 0.000 0.579 109 E N 0.181 120.392 120.200 0.018 0.000 2.460 109 E HA 0.190 4.540 4.350 0.000 0.000 0.200 109 E C 0.143 176.754 176.600 0.019 0.000 1.011 109 E CA 0.452 56.861 56.400 0.015 0.000 0.912 109 E CB 0.490 30.199 29.700 0.014 0.000 0.953 109 E HN 0.234 nan 8.360 nan 0.000 0.494 110 K N -0.071 120.345 120.400 0.028 0.000 2.468 110 K HA 0.530 4.851 4.320 0.000 0.000 0.252 110 K C -1.711 174.918 176.600 0.049 0.000 0.932 110 K CA -0.716 55.593 56.287 0.037 0.000 0.794 110 K CB 1.819 34.347 32.500 0.047 0.000 1.241 110 K HN -0.198 nan 8.250 nan 0.000 0.428 111 V N 2.457 122.397 119.914 0.042 0.000 2.711 111 V HA 0.362 4.482 4.120 0.000 0.000 0.304 111 V C -0.886 175.221 176.094 0.022 0.000 1.097 111 V CA -0.777 61.549 62.300 0.042 0.000 0.906 111 V CB 1.970 33.798 31.823 0.008 0.000 1.015 111 V HN 0.883 nan 8.190 nan 0.000 0.427 112 S N 3.034 118.769 115.700 0.059 0.000 2.689 112 S HA 0.876 5.346 4.470 0.000 0.000 0.306 112 S C -1.299 173.178 174.600 -0.204 0.000 1.104 112 S CA -0.790 57.391 58.200 -0.032 0.000 0.973 112 S CB 1.910 65.275 63.200 0.275 0.000 1.121 112 S HN 0.984 nan 8.310 nan 0.000 0.523 113 D N -0.165 119.966 120.400 -0.448 0.000 2.726 113 D HA 0.226 4.866 4.640 0.000 0.000 0.203 113 D C -1.884 174.068 176.300 -0.581 0.000 1.297 113 D CA -0.310 53.433 54.000 -0.428 0.000 0.863 113 D CB 0.019 40.654 40.800 -0.276 0.000 1.669 113 D HN 0.449 nan 8.370 nan 0.000 0.561 114 Y N 0.178 120.287 120.300 -0.318 0.000 2.485 114 Y HA 0.453 5.003 4.550 0.000 0.000 0.345 114 Y C 0.268 176.079 175.900 -0.148 0.000 0.998 114 Y CA -0.950 57.039 58.100 -0.183 0.000 1.059 114 Y CB 2.537 40.910 38.460 -0.144 0.000 1.234 114 Y HN 0.357 nan 8.280 nan 0.000 0.461 115 E N 4.078 124.299 120.200 0.036 0.000 2.114 115 E HA 0.330 4.680 4.350 0.000 0.000 0.266 115 E C -1.148 175.472 176.600 0.034 0.000 0.896 115 E CA -0.653 55.749 56.400 0.003 0.000 0.750 115 E CB 0.875 30.561 29.700 -0.023 0.000 1.121 115 E HN 0.649 nan 8.360 nan 0.000 0.413 116 M N 4.337 123.950 119.600 0.022 0.000 2.300 116 M HA 0.367 4.847 4.480 0.000 0.000 0.348 116 M C -1.067 175.241 176.300 0.013 0.000 1.151 116 M CA -0.844 54.471 55.300 0.025 0.000 1.046 116 M CB 0.885 33.496 32.600 0.018 0.000 1.647 116 M HN 0.161 nan 8.290 nan 0.000 0.451 117 K N 3.177 123.589 120.400 0.020 0.000 2.382 117 K HA 0.415 4.735 4.320 0.000 0.000 0.275 117 K C -0.951 175.660 176.600 0.019 0.000 1.009 117 K CA -0.373 55.924 56.287 0.017 0.000 0.970 117 K CB 0.166 32.679 32.500 0.021 0.000 0.934 117 K HN 0.528 nan 8.250 nan 0.000 0.479 118 L N 1.681 122.914 121.223 0.016 0.000 2.578 118 L HA 0.640 4.980 4.340 0.000 0.000 0.259 118 L C 0.101 176.988 176.870 0.030 0.000 1.082 118 L CA -0.721 54.133 54.840 0.023 0.000 0.843 118 L CB 0.907 42.975 42.059 0.015 0.000 1.535 118 L HN 1.037 nan 8.230 nan 0.000 0.510 119 M N -2.051 117.571 119.600 0.037 0.000 2.773 119 M HA 0.521 5.001 4.480 0.000 0.000 0.270 119 M C -1.885 174.436 176.300 0.036 0.000 1.238 119 M CA -0.879 54.442 55.300 0.036 0.000 0.832 119 M CB 2.005 34.630 32.600 0.042 0.000 1.672 119 M HN 0.208 nan 8.290 nan 0.000 0.480 120 D N 1.847 122.265 120.400 0.030 0.000 2.256 120 D HA 0.704 5.345 4.640 0.000 0.000 0.250 120 D C -1.279 175.040 176.300 0.031 0.000 1.093 120 D CA 0.017 54.034 54.000 0.027 0.000 0.882 120 D CB 2.224 43.036 40.800 0.021 0.000 1.185 120 D HN 0.530 nan 8.370 nan 0.000 0.437 121 L N 1.721 122.962 121.223 0.030 0.000 2.592 121 L HA 0.263 4.603 4.340 0.000 0.000 0.258 121 L C -1.938 174.944 176.870 0.021 0.000 0.926 121 L CA -0.468 54.389 54.840 0.029 0.000 0.885 121 L CB 2.363 44.446 42.059 0.039 0.000 1.380 121 L HN 0.117 nan 8.230 nan 0.000 0.415 122 D N 3.186 123.596 120.400 0.016 0.000 2.308 122 D HA 0.682 5.322 4.640 0.000 0.000 0.242 122 D C -0.995 175.307 176.300 0.003 0.000 1.059 122 D CA -0.007 53.999 54.000 0.009 0.000 0.830 122 D CB 2.344 43.151 40.800 0.011 0.000 1.161 122 D HN 0.272 nan 8.370 nan 0.000 0.494 123 V N 2.083 121.990 119.914 -0.011 0.000 2.380 123 V HA 0.196 4.316 4.120 0.000 0.000 0.286 123 V C 0.191 176.258 176.094 -0.045 0.000 1.015 123 V CA -0.970 61.312 62.300 -0.031 0.000 0.834 123 V CB 1.286 33.082 31.823 -0.045 0.000 1.009 123 V HN 0.523 nan 8.190 nan 0.000 0.428 124 E N 4.129 124.301 120.200 -0.047 0.000 2.694 124 E HA -0.013 4.337 4.350 0.000 0.000 0.250 124 E C -0.184 176.364 176.600 -0.087 0.000 0.963 124 E CA 0.063 56.431 56.400 -0.054 0.000 0.949 124 E CB 0.507 30.181 29.700 -0.044 0.000 0.911 124 E HN 0.544 nan 8.360 nan 0.000 0.500 125 Q N 2.570 122.330 119.800 -0.068 0.000 2.180 125 Q HA 0.482 4.823 4.340 0.000 0.000 0.241 125 Q C -0.706 175.245 176.000 -0.081 0.000 0.970 125 Q CA -0.718 55.037 55.803 -0.079 0.000 0.919 125 Q CB 1.343 30.043 28.738 -0.064 0.000 1.222 125 Q HN 0.389 nan 8.270 nan 0.000 0.482 126 L N -0.648 120.517 121.223 -0.097 0.000 2.445 126 L HA 0.548 4.888 4.340 0.000 0.000 0.262 126 L C -0.216 176.587 176.870 -0.112 0.000 0.974 126 L CA -0.257 54.521 54.840 -0.102 0.000 0.822 126 L CB 2.229 44.212 42.059 -0.127 0.000 1.339 126 L HN 0.694 nan 8.230 nan 0.000 0.409 127 G N 3.022 111.762 108.800 -0.099 0.000 2.428 127 G HA2 0.556 4.516 3.960 0.000 0.000 0.320 127 G HA3 0.556 4.516 3.960 0.000 0.000 0.320 127 G C -0.744 174.081 174.900 -0.125 0.000 1.098 127 G CA -0.196 44.846 45.100 -0.097 0.000 0.984 127 G HN 0.349 nan 8.290 nan 0.000 0.444 128 I N 4.811 125.282 120.570 -0.165 0.000 2.291 128 I HA 0.247 4.417 4.170 0.000 0.000 0.292 128 I C -1.350 174.702 176.117 -0.108 0.000 1.064 128 I CA -2.205 58.973 61.300 -0.205 0.000 1.269 128 I CB 0.894 38.660 38.000 -0.390 0.000 1.418 128 I HN 0.322 nan 8.210 nan 0.000 0.485 129 P HA 0.161 nan 4.420 nan 0.000 0.271 129 P C -0.513 176.760 177.300 -0.044 0.000 1.218 129 P CA -0.470 62.596 63.100 -0.058 0.000 0.780 129 P CB 0.773 32.436 31.700 -0.061 0.000 0.901 130 E N 1.655 121.834 120.200 -0.035 0.000 2.351 130 E HA 0.080 4.430 4.350 0.000 0.000 0.266 130 E C 0.149 176.712 176.600 -0.061 0.000 1.031 130 E CA 0.083 56.468 56.400 -0.024 0.000 0.911 130 E CB 0.301 29.990 29.700 -0.018 0.000 0.986 130 E HN 0.444 nan 8.360 nan 0.000 0.446 131 Q N 1.894 121.638 119.800 -0.092 0.000 2.340 131 Q HA 0.385 4.725 4.340 0.000 0.000 0.276 131 Q C -1.117 174.705 176.000 -0.296 0.000 1.048 131 Q CA -0.945 54.726 55.803 -0.220 0.000 0.832 131 Q CB 1.786 30.321 28.738 -0.339 0.000 1.373 131 Q HN 0.415 nan 8.270 nan 0.000 0.409 132 E N 1.763 121.819 120.200 -0.240 0.000 2.301 132 E HA 0.292 4.642 4.350 0.000 0.000 0.275 132 E C -1.373 175.084 176.600 -0.239 0.000 1.030 132 E CA -0.449 55.873 56.400 -0.130 0.000 0.852 132 E CB 0.752 30.418 29.700 -0.056 0.000 1.060 132 E HN 0.572 nan 8.360 nan 0.000 0.401 133 Y N 1.229 121.520 120.300 -0.016 0.000 2.528 133 Y HA 0.177 4.727 4.550 0.000 0.000 0.335 133 Y C 1.387 177.278 175.900 -0.015 0.000 1.093 133 Y CA -0.609 57.483 58.100 -0.013 0.000 1.134 133 Y CB 1.947 40.395 38.460 -0.020 0.000 1.253 133 Y HN 0.518 nan 8.280 nan 0.000 0.478 134 S N -0.666 115.135 115.700 0.168 0.000 2.387 134 S HA -0.054 4.417 4.470 0.000 0.000 0.226 134 S C 0.154 174.791 174.600 0.061 0.000 1.026 134 S CA 0.702 58.952 58.200 0.084 0.000 0.972 134 S CB -0.074 63.167 63.200 0.067 0.000 0.814 134 S HN 0.567 nan 8.310 nan 0.000 0.477 135 c N 1.220 119.858 118.600 0.064 0.000 2.626 135 c HA 0.744 5.314 4.570 0.000 0.000 0.310 135 c C -0.778 173.294 174.090 -0.030 0.000 1.191 135 c CA -0.618 55.715 56.329 0.008 0.000 1.517 135 c CB 1.514 44.017 42.510 -0.012 0.000 2.102 135 c HN 0.188 nan 8.230 nan 0.000 0.479 136 V N 4.521 124.405 119.914 -0.049 0.000 2.509 136 V HA 0.328 4.448 4.120 0.000 0.000 0.289 136 V C -0.617 175.423 176.094 -0.089 0.000 1.026 136 V CA -0.424 61.821 62.300 -0.092 0.000 0.872 136 V CB 1.451 33.233 31.823 -0.069 0.000 1.017 136 V HN 0.628 nan 8.190 nan 0.000 0.436 137 V N 4.070 123.913 119.914 -0.118 0.000 2.318 137 V HA 0.623 4.743 4.120 0.000 0.000 0.271 137 V C 0.579 176.602 176.094 -0.119 0.000 1.030 137 V CA -0.560 61.684 62.300 -0.093 0.000 0.844 137 V CB 1.225 33.004 31.823 -0.072 0.000 1.015 137 V HN 0.902 nan 8.190 nan 0.000 0.460 138 K N 5.943 126.291 120.400 -0.087 0.000 2.201 138 K HA 0.924 5.244 4.320 0.000 0.000 0.278 138 K C -0.521 176.046 176.600 -0.056 0.000 1.027 138 K CA -0.433 55.799 56.287 -0.092 0.000 0.909 138 K CB 1.470 33.929 32.500 -0.068 0.000 1.062 138 K HN 0.987 nan 8.250 nan 0.000 0.465 139 M N -0.206 119.358 119.600 -0.059 0.000 2.643 139 M HA 0.501 4.981 4.480 0.000 0.000 0.276 139 M C -2.987 173.318 176.300 0.007 0.000 1.200 139 M CA -1.961 53.333 55.300 -0.010 0.000 0.863 139 M CB 1.832 34.446 32.600 0.023 0.000 1.711 139 M HN 0.164 nan 8.290 nan 0.000 0.492 140 P HA -0.024 nan 4.420 nan 0.000 0.257 140 P C 0.492 177.850 177.300 0.096 0.000 1.162 140 P CA 0.628 63.760 63.100 0.053 0.000 0.762 140 P CB 0.582 32.309 31.700 0.044 0.000 0.753 141 S N 2.710 118.484 115.700 0.125 0.000 2.402 141 S HA -0.101 4.370 4.470 0.000 0.000 0.229 141 S C 2.093 176.824 174.600 0.219 0.000 1.021 141 S CA 1.196 59.538 58.200 0.236 0.000 0.974 141 S CB -1.125 62.266 63.200 0.319 0.000 0.800 141 S HN 0.503 nan 8.310 nan 0.000 0.484 142 G N 0.987 109.859 108.800 0.120 0.000 2.511 142 G HA2 -0.011 3.949 3.960 0.000 0.000 0.217 142 G HA3 -0.011 3.949 3.960 0.000 0.000 0.217 142 G C 1.338 176.257 174.900 0.032 0.000 1.133 142 G CA 0.645 45.782 45.100 0.063 0.000 0.792 142 G HN 0.591 nan 8.290 nan 0.000 0.539 143 E N 0.352 120.581 120.200 0.049 0.000 2.051 143 E HA -0.065 4.285 4.350 0.000 0.000 0.189 143 E C 1.886 178.475 176.600 -0.018 0.000 0.979 143 E CA 0.465 56.869 56.400 0.008 0.000 0.803 143 E CB -0.533 29.180 29.700 0.022 0.000 0.761 143 E HN 0.243 nan 8.360 nan 0.000 0.451 144 F N 0.725 120.613 119.950 -0.103 0.000 2.333 144 F HA -0.004 4.523 4.527 0.000 0.000 0.300 144 F C 1.802 177.529 175.800 -0.121 0.000 1.083 144 F CA 1.296 59.204 58.000 -0.154 0.000 1.395 144 F CB -0.508 38.454 39.000 -0.064 0.000 1.056 144 F HN 0.142 nan 8.300 nan 0.000 0.529 145 A N 0.579 123.304 122.820 -0.158 0.000 1.854 145 A HA -0.137 4.183 4.320 0.000 0.000 0.214 145 A C 2.383 179.800 177.584 -0.280 0.000 1.192 145 A CA 1.428 53.315 52.037 -0.249 0.000 0.611 145 A CB -0.833 18.111 19.000 -0.093 0.000 0.832 145 A HN 0.395 nan 8.150 nan 0.000 0.442 146 R N -0.214 120.175 120.500 -0.186 0.000 2.105 146 R HA -0.132 4.208 4.340 0.000 0.000 0.239 146 R C 1.892 178.063 176.300 -0.215 0.000 1.135 146 R CA 1.765 57.769 56.100 -0.161 0.000 0.967 146 R CB -0.355 29.883 30.300 -0.103 0.000 0.861 146 R HN 0.507 nan 8.270 nan 0.000 0.442 147 I N 0.343 120.736 120.570 -0.294 0.000 2.099 147 I HA -0.347 3.823 4.170 0.000 0.000 0.239 147 I C 2.472 178.375 176.117 -0.356 0.000 1.066 147 I CA 1.280 62.370 61.300 -0.350 0.000 1.324 147 I CB -1.374 36.280 38.000 -0.577 0.000 1.037 147 I HN 0.352 nan 8.210 nan 0.000 0.401 148 C N 0.569 119.568 119.300 -0.503 0.000 2.403 148 C HA -0.176 4.284 4.460 0.000 0.000 0.277 148 C C 3.077 177.860 174.990 -0.345 0.000 1.248 148 C CA 0.917 59.673 59.018 -0.436 0.000 1.762 148 C CB -1.240 26.127 27.740 -0.622 0.000 2.014 148 C HN 0.470 nan 8.230 nan 0.000 0.486 149 R N 1.037 121.336 120.500 -0.335 0.000 2.064 149 R HA -0.115 4.225 4.340 0.000 0.000 0.228 149 R C 1.875 177.963 176.300 -0.354 0.000 1.144 149 R CA 1.935 57.835 56.100 -0.333 0.000 0.932 149 R CB -0.549 29.619 30.300 -0.221 0.000 0.833 149 R HN 0.443 nan 8.270 nan 0.000 0.429 150 D N 1.020 121.320 120.400 -0.167 0.000 2.106 150 D HA -0.199 4.441 4.640 0.000 0.000 0.191 150 D C 2.026 178.290 176.300 -0.060 0.000 0.997 150 D CA 1.435 55.422 54.000 -0.022 0.000 0.834 150 D CB -0.272 40.519 40.800 -0.015 0.000 0.956 150 D HN 0.314 nan 8.370 nan 0.000 0.448 151 L N 1.050 122.210 121.223 -0.105 0.000 2.275 151 L HA -0.105 4.235 4.340 0.000 0.000 0.215 151 L C 2.386 179.192 176.870 -0.107 0.000 1.119 151 L CA 0.852 55.654 54.840 -0.062 0.000 0.790 151 L CB -0.522 41.518 42.059 -0.031 0.000 0.919 151 L HN 0.033 nan 8.230 nan 0.000 0.443 152 S N -1.402 114.151 115.700 -0.245 0.000 2.595 152 S HA -0.143 4.327 4.470 0.000 0.000 0.235 152 S C 1.586 176.009 174.600 -0.296 0.000 0.974 152 S CA 0.558 58.580 58.200 -0.296 0.000 0.942 152 S CB -0.377 62.573 63.200 -0.417 0.000 0.766 152 S HN 0.491 nan 8.310 nan 0.000 0.536 153 H N -0.026 119.008 119.070 -0.060 0.000 2.648 153 H HA 0.362 4.918 4.556 0.000 0.000 0.265 153 H C 1.485 176.793 175.328 -0.034 0.000 0.961 153 H CA 0.205 56.223 56.048 -0.050 0.000 1.185 153 H CB 0.250 29.980 29.762 -0.053 0.000 1.449 153 H HN 0.407 nan 8.280 nan 0.000 0.523 154 I N -0.468 120.144 120.570 0.070 0.000 2.512 154 I HA 0.152 4.322 4.170 0.000 0.000 0.247 154 I C 1.468 177.600 176.117 0.024 0.000 1.094 154 I CA 0.761 62.087 61.300 0.043 0.000 1.427 154 I CB -0.451 37.569 38.000 0.033 0.000 1.149 154 I HN 0.083 nan 8.210 nan 0.000 0.438 155 G N 0.733 109.538 108.800 0.010 0.000 3.022 155 G HA2 0.432 4.392 3.960 0.000 0.000 0.284 155 G HA3 0.432 4.392 3.960 0.000 0.000 0.284 155 G C -1.076 173.817 174.900 -0.012 0.000 1.375 155 G CA -0.007 45.096 45.100 0.006 0.000 0.902 155 G HN 0.200 nan 8.290 nan 0.000 0.538 156 D N -1.613 118.785 120.400 -0.002 0.000 2.513 156 D HA 0.488 5.128 4.640 0.000 0.000 0.222 156 D C 0.387 176.701 176.300 0.023 0.000 1.210 156 D CA 0.221 54.215 54.000 -0.010 0.000 0.825 156 D CB 0.860 41.653 40.800 -0.011 0.000 1.037 156 D HN 0.616 nan 8.370 nan 0.000 0.506 157 A N 0.165 123.006 122.820 0.036 0.000 2.381 157 A HA 0.639 4.960 4.320 0.000 0.000 0.299 157 A C -1.278 176.351 177.584 0.075 0.000 1.049 157 A CA -0.842 51.233 52.037 0.063 0.000 0.715 157 A CB 2.168 21.195 19.000 0.045 0.000 1.222 157 A HN 0.131 nan 8.150 nan 0.000 0.428 158 V N 3.128 123.117 119.914 0.124 0.000 2.715 158 V HA 0.725 4.845 4.120 0.000 0.000 0.310 158 V C -0.899 175.286 176.094 0.152 0.000 1.054 158 V CA -0.456 61.936 62.300 0.154 0.000 0.928 158 V CB 2.000 33.959 31.823 0.227 0.000 1.007 158 V HN 0.777 nan 8.190 nan 0.000 0.437 159 V N 7.681 127.664 119.914 0.115 0.000 2.334 159 V HA 0.479 4.599 4.120 0.000 0.000 0.281 159 V C 0.037 176.152 176.094 0.035 0.000 1.016 159 V CA -0.429 61.908 62.300 0.063 0.000 0.832 159 V CB 1.254 33.091 31.823 0.024 0.000 0.999 159 V HN 0.670 nan 8.190 nan 0.000 0.439 160 I N 3.678 124.267 120.570 0.030 0.000 2.342 160 I HA 0.351 4.521 4.170 0.000 0.000 0.291 160 I C 0.200 176.240 176.117 -0.128 0.000 1.010 160 I CA 0.215 61.418 61.300 -0.162 0.000 1.308 160 I CB 1.459 39.407 38.000 -0.087 0.000 1.400 160 I HN 0.531 nan 8.210 nan 0.000 0.488 161 S N 5.594 121.181 115.700 -0.189 0.000 2.542 161 S HA 0.196 4.666 4.470 0.000 0.000 0.245 161 S C -0.393 174.138 174.600 -0.114 0.000 1.325 161 S CA -0.525 57.612 58.200 -0.105 0.000 1.176 161 S CB 0.870 64.032 63.200 -0.064 0.000 1.045 161 S HN 0.746 nan 8.310 nan 0.000 0.481 162 c N 3.455 121.998 118.600 -0.096 0.000 2.534 162 c HA 0.900 5.470 4.570 0.000 0.000 0.385 162 c C 0.515 174.581 174.090 -0.040 0.000 1.264 162 c CA 0.153 56.436 56.329 -0.077 0.000 2.342 162 c CB -0.438 42.030 42.510 -0.070 0.000 2.564 162 c HN 0.978 nan 8.230 nan 0.000 0.603 163 A N 4.005 126.807 122.820 -0.029 0.000 2.564 163 A HA 0.481 4.801 4.320 0.000 0.000 0.291 163 A C 0.354 177.932 177.584 -0.010 0.000 1.102 163 A CA -0.472 51.555 52.037 -0.016 0.000 0.660 163 A CB 0.531 19.523 19.000 -0.012 0.000 1.283 163 A HN 0.830 nan 8.150 nan 0.000 0.430 164 K N -0.668 119.729 120.400 -0.005 0.000 2.148 164 K HA -0.151 4.170 4.320 0.000 0.000 0.204 164 K C 1.121 177.720 176.600 -0.000 0.000 1.050 164 K CA 1.967 58.252 56.287 -0.003 0.000 0.942 164 K CB -0.045 32.454 32.500 -0.001 0.000 0.724 164 K HN 0.724 nan 8.250 nan 0.000 0.446 165 D N -0.829 119.571 120.400 0.001 0.000 2.103 165 D HA -0.031 4.609 4.640 0.000 0.000 0.199 165 D C 0.539 176.845 176.300 0.009 0.000 0.978 165 D CA 1.365 55.368 54.000 0.005 0.000 0.829 165 D CB 0.313 41.116 40.800 0.006 0.000 0.981 165 D HN 0.273 nan 8.370 nan 0.000 0.464 166 G N -1.774 107.029 108.800 0.007 0.000 2.322 166 G HA2 0.374 4.334 3.960 0.000 0.000 0.295 166 G HA3 0.374 4.334 3.960 0.000 0.000 0.295 166 G C -1.585 173.316 174.900 0.001 0.000 1.369 166 G CA -0.298 44.811 45.100 0.015 0.000 0.821 166 G HN 0.097 nan 8.290 nan 0.000 0.536 167 V N 0.049 119.972 119.914 0.014 0.000 2.644 167 V HA 0.730 4.850 4.120 0.000 0.000 0.295 167 V C 0.285 176.365 176.094 -0.024 0.000 1.053 167 V CA -0.597 61.667 62.300 -0.061 0.000 0.987 167 V CB 1.668 33.439 31.823 -0.086 0.000 1.006 167 V HN 0.793 nan 8.190 nan 0.000 0.472 168 K N 3.018 123.334 120.400 -0.140 0.000 2.656 168 K HA 0.465 4.785 4.320 0.000 0.000 0.241 168 K C -1.622 174.937 176.600 -0.067 0.000 0.967 168 K CA -0.465 55.815 56.287 -0.011 0.000 0.946 168 K CB 0.720 33.226 32.500 0.010 0.000 1.164 168 K HN 0.482 nan 8.250 nan 0.000 0.459 169 F N 1.513 121.500 119.950 0.062 0.000 2.438 169 F HA 0.299 4.826 4.527 0.000 0.000 0.356 169 F C 0.494 176.323 175.800 0.049 0.000 1.099 169 F CA -0.043 58.000 58.000 0.071 0.000 1.185 169 F CB 1.564 40.610 39.000 0.076 0.000 1.115 169 F HN 0.234 nan 8.300 nan 0.000 0.526 170 S N 1.503 117.313 115.700 0.183 0.000 2.549 170 S HA 0.921 5.391 4.470 0.000 0.000 0.280 170 S C -0.879 173.779 174.600 0.098 0.000 1.109 170 S CA -0.797 57.472 58.200 0.116 0.000 0.905 170 S CB 2.035 65.278 63.200 0.070 0.000 1.081 170 S HN 0.816 nan 8.310 nan 0.000 0.477 171 A N 1.284 124.147 122.820 0.071 0.000 2.587 171 A HA 0.922 5.242 4.320 0.000 0.000 0.293 171 A C -0.901 176.705 177.584 0.037 0.000 1.087 171 A CA -0.734 51.334 52.037 0.053 0.000 0.692 171 A CB 1.951 20.978 19.000 0.046 0.000 1.291 171 A HN 0.662 nan 8.150 nan 0.000 0.407 172 S N -0.704 115.013 115.700 0.029 0.000 2.548 172 S HA 0.822 5.292 4.470 0.000 0.000 0.276 172 S C -0.139 174.471 174.600 0.018 0.000 1.129 172 S CA 0.296 58.509 58.200 0.022 0.000 0.931 172 S CB 1.498 64.710 63.200 0.020 0.000 1.068 172 S HN 2.127 nan 8.310 nan 0.000 0.480 173 G N 1.328 110.138 108.800 0.016 0.000 2.815 173 G HA2 0.571 4.532 3.960 0.000 0.000 0.305 173 G HA3 0.571 4.532 3.960 0.000 0.000 0.305 173 G C 0.497 175.404 174.900 0.012 0.000 1.277 173 G CA 0.282 45.391 45.100 0.014 0.000 0.795 173 G HN 0.806 nan 8.290 nan 0.000 0.528 174 E N -0.294 119.912 120.200 0.010 0.000 2.049 174 E HA -0.151 4.199 4.350 0.000 0.000 0.198 174 E C 2.448 179.052 176.600 0.007 0.000 1.007 174 E CA 2.156 58.560 56.400 0.007 0.000 0.809 174 E CB -1.034 28.670 29.700 0.006 0.000 0.749 174 E HN 1.102 nan 8.360 nan 0.000 0.450 175 L N -3.694 117.533 121.223 0.008 0.000 2.610 175 L HA 0.505 4.845 4.340 0.000 0.000 0.232 175 L C 1.469 178.343 176.870 0.007 0.000 1.149 175 L CA 0.533 55.377 54.840 0.006 0.000 0.872 175 L CB -0.407 41.655 42.059 0.004 0.000 0.992 175 L HN 0.622 nan 8.230 nan 0.000 0.447 176 G N 1.151 109.957 108.800 0.010 0.000 2.217 176 G HA2 -0.055 3.905 3.960 0.000 0.000 0.173 176 G HA3 -0.055 3.905 3.960 0.000 0.000 0.173 176 G C -1.564 173.345 174.900 0.015 0.000 1.324 176 G CA -0.238 44.868 45.100 0.011 0.000 1.225 176 G HN 0.676 nan 8.290 nan 0.000 0.494 177 N N -1.011 117.699 118.700 0.017 0.000 2.823 177 N HA 0.730 5.470 4.740 0.000 0.000 0.251 177 N C -0.395 175.130 175.510 0.024 0.000 1.392 177 N CA 0.018 53.081 53.050 0.021 0.000 0.864 177 N CB 1.546 40.046 38.487 0.021 0.000 1.481 177 N HN 1.685 nan 8.380 nan 0.000 0.508 178 G N -0.561 108.258 108.800 0.031 0.000 2.696 178 G HA2 0.584 4.544 3.960 0.000 0.000 0.295 178 G HA3 0.584 4.544 3.960 0.000 0.000 0.295 178 G C -2.003 172.926 174.900 0.049 0.000 1.398 178 G CA -0.854 44.266 45.100 0.034 0.000 0.920 178 G HN 0.682 nan 8.290 nan 0.000 0.492 179 N N 1.314 120.046 118.700 0.053 0.000 2.500 179 N HA 0.313 5.053 4.740 0.000 0.000 0.291 179 N C -0.838 174.723 175.510 0.084 0.000 1.092 179 N CA -0.574 52.522 53.050 0.077 0.000 0.890 179 N CB 2.415 40.941 38.487 0.065 0.000 1.466 179 N HN 0.294 nan 8.380 nan 0.000 0.507 180 I N 0.796 121.439 120.570 0.121 0.000 2.385 180 I HA 0.343 4.513 4.170 0.000 0.000 0.294 180 I C 0.536 176.762 176.117 0.181 0.000 0.988 180 I CA -0.350 61.019 61.300 0.114 0.000 1.265 180 I CB 1.087 39.132 38.000 0.076 0.000 1.388 180 I HN 0.321 nan 8.210 nan 0.000 0.480 181 K N 7.491 127.972 120.400 0.135 0.000 2.579 181 K HA 0.480 4.800 4.320 0.000 0.000 0.250 181 K C -1.565 175.107 176.600 0.121 0.000 0.952 181 K CA -0.496 55.875 56.287 0.139 0.000 0.857 181 K CB 1.379 33.931 32.500 0.086 0.000 1.123 181 K HN 0.575 nan 8.250 nan 0.000 0.433 182 L N 2.453 123.773 121.223 0.162 0.000 2.312 182 L HA 0.402 4.742 4.340 0.000 0.000 0.281 182 L C 0.169 177.091 176.870 0.087 0.000 1.070 182 L CA -0.498 54.416 54.840 0.123 0.000 0.805 182 L CB 1.731 43.889 42.059 0.165 0.000 1.174 182 L HN 0.547 nan 8.230 nan 0.000 0.434 183 S N 1.146 116.882 115.700 0.059 0.000 2.607 183 S HA 0.326 4.796 4.470 0.000 0.000 0.303 183 S C -0.630 173.990 174.600 0.033 0.000 1.086 183 S CA -0.748 57.476 58.200 0.041 0.000 0.995 183 S CB 1.874 65.093 63.200 0.032 0.000 1.084 183 S HN 0.524 nan 8.310 nan 0.000 0.507 184 Q N 1.620 121.435 119.800 0.024 0.000 2.348 184 Q HA 0.151 4.491 4.340 0.000 0.000 0.251 184 Q C -0.632 175.377 176.000 0.015 0.000 1.113 184 Q CA 0.024 55.838 55.803 0.018 0.000 0.902 184 Q CB 0.034 28.779 28.738 0.012 0.000 1.333 184 Q HN 0.584 nan 8.270 nan 0.000 0.457 185 T N 2.981 117.544 114.554 0.016 0.000 3.859 185 T HA 0.055 4.405 4.350 0.000 0.000 0.251 185 T C 1.284 175.990 174.700 0.010 0.000 1.079 185 T CA 0.425 62.533 62.100 0.013 0.000 1.151 185 T CB -0.012 68.864 68.868 0.014 0.000 1.173 185 T HN 0.677 nan 8.240 nan 0.000 0.885 186 S N 2.229 117.934 115.700 0.009 0.000 2.803 186 S HA 0.005 4.475 4.470 0.000 0.000 0.226 186 S C 1.506 176.109 174.600 0.006 0.000 0.962 186 S CA -0.206 57.998 58.200 0.006 0.000 0.968 186 S CB -0.355 62.848 63.200 0.006 0.000 0.786 186 S HN 0.494 nan 8.310 nan 0.000 0.527 187 N N 1.811 120.515 118.700 0.007 0.000 3.085 187 N HA 0.211 4.951 4.740 0.000 0.000 0.313 187 N C 1.365 176.878 175.510 0.005 0.000 1.277 187 N CA 0.694 53.747 53.050 0.006 0.000 1.150 187 N CB -1.241 37.251 38.487 0.007 0.000 1.437 187 N HN 0.810 nan 8.380 nan 0.000 0.558 188 V N -0.557 119.359 119.914 0.005 0.000 0.679 188 V HA -0.525 3.595 4.120 0.000 0.000 0.092 188 V C 1.179 177.276 176.094 0.004 0.000 0.966 188 V CA 3.244 65.547 62.300 0.004 0.000 3.136 188 V CB -1.826 29.999 31.823 0.004 0.000 0.296 188 V HN 0.469 nan 8.190 nan 0.000 0.258 189 D N 0.151 120.553 120.400 0.004 0.000 2.410 189 D HA 0.425 5.065 4.640 0.000 0.000 0.275 189 D C 0.769 177.072 176.300 0.005 0.000 1.152 189 D CA 1.173 55.176 54.000 0.004 0.000 0.825 189 D CB -0.046 40.756 40.800 0.004 0.000 1.312 189 D HN 1.454 nan 8.370 nan 0.000 0.532 190 K N 0.274 120.677 120.400 0.005 0.000 2.344 190 K HA 0.393 4.713 4.320 0.000 0.000 0.260 190 K C 0.070 176.673 176.600 0.006 0.000 0.988 190 K CA 0.352 56.642 56.287 0.005 0.000 0.909 190 K CB 0.893 33.396 32.500 0.005 0.000 0.968 190 K HN 0.158 nan 8.250 nan 0.000 0.505 191 E N -0.671 119.533 120.200 0.006 0.000 4.501 191 E HA -0.184 4.166 4.350 0.000 0.000 0.213 191 E C -0.910 175.695 176.600 0.008 0.000 1.388 191 E CA 1.007 57.411 56.400 0.007 0.000 2.220 191 E CB -0.765 28.940 29.700 0.008 0.000 2.029 191 E HN 0.820 nan 8.360 nan 0.000 0.523 192 E N 0.371 120.576 120.200 0.009 0.000 2.397 192 E HA 0.415 4.765 4.350 0.000 0.000 0.254 192 E C 0.122 176.729 176.600 0.011 0.000 1.231 192 E CA 0.920 57.326 56.400 0.010 0.000 0.954 192 E CB 0.318 30.024 29.700 0.011 0.000 1.024 192 E HN 0.453 nan 8.360 nan 0.000 0.481 193 E N 1.072 121.279 120.200 0.012 0.000 2.975 193 E HA 0.340 4.690 4.350 0.000 0.000 0.301 193 E C 0.532 177.140 176.600 0.013 0.000 1.554 193 E CA 0.413 56.819 56.400 0.011 0.000 1.716 193 E CB -1.214 28.493 29.700 0.013 0.000 1.365 193 E HN 0.659 nan 8.360 nan 0.000 0.469 194 A N -0.136 122.692 122.820 0.014 0.000 2.562 194 A HA 0.219 4.539 4.320 0.000 0.000 0.498 194 A C 0.838 178.433 177.584 0.019 0.000 1.398 194 A CA 0.736 52.784 52.037 0.018 0.000 1.573 194 A CB -0.068 18.942 19.000 0.017 0.000 1.228 194 A HN 0.881 nan 8.150 nan 0.000 0.617 195 V N 0.013 119.942 119.914 0.025 0.000 2.481 195 V HA 0.577 4.697 4.120 0.000 0.000 0.286 195 V C 0.418 176.521 176.094 0.015 0.000 1.042 195 V CA 0.249 62.564 62.300 0.026 0.000 0.928 195 V CB 1.129 32.982 31.823 0.050 0.000 0.986 195 V HN 1.146 nan 8.190 nan 0.000 0.462 196 T N 2.442 116.998 114.554 0.004 0.000 2.881 196 T HA 0.792 5.142 4.350 0.000 0.000 0.290 196 T C -0.879 173.814 174.700 -0.012 0.000 1.000 196 T CA -0.522 61.576 62.100 -0.003 0.000 0.978 196 T CB 1.413 70.277 68.868 -0.007 0.000 0.997 196 T HN 0.367 nan 8.240 nan 0.000 0.443 197 I N 1.995 122.560 120.570 -0.010 0.000 2.433 197 I HA 0.473 4.644 4.170 0.000 0.000 0.292 197 I C -0.168 175.940 176.117 -0.014 0.000 1.001 197 I CA -0.948 60.342 61.300 -0.016 0.000 1.119 197 I CB 1.982 39.973 38.000 -0.014 0.000 1.289 197 I HN 0.524 nan 8.210 nan 0.000 0.438 198 E N 7.543 127.733 120.200 -0.018 0.000 2.158 198 E HA 0.648 4.998 4.350 0.000 0.000 0.271 198 E C -0.999 175.597 176.600 -0.007 0.000 0.911 198 E CA -0.581 55.812 56.400 -0.011 0.000 0.767 198 E CB 2.387 32.080 29.700 -0.012 0.000 1.120 198 E HN 0.640 nan 8.360 nan 0.000 0.405 199 M N 1.278 120.877 119.600 -0.002 0.000 2.365 199 M HA 0.397 4.877 4.480 0.000 0.000 0.288 199 M C -0.958 175.346 176.300 0.006 0.000 1.152 199 M CA -0.439 54.863 55.300 0.004 0.000 0.948 199 M CB 1.517 34.116 32.600 -0.002 0.000 1.729 199 M HN 0.107 nan 8.290 nan 0.000 0.487 200 N N 0.550 119.258 118.700 0.012 0.000 2.182 200 N HA 0.089 4.829 4.740 0.000 0.000 0.186 200 N C -0.650 174.865 175.510 0.007 0.000 1.036 200 N CA 0.715 53.770 53.050 0.009 0.000 0.850 200 N CB 0.259 38.753 38.487 0.011 0.000 1.010 200 N HN 0.645 nan 8.380 nan 0.000 0.432 201 E N 0.044 120.251 120.200 0.011 0.000 2.266 201 E HA 0.408 4.758 4.350 0.000 0.000 0.268 201 E C -2.669 173.936 176.600 0.009 0.000 0.879 201 E CA -2.062 54.343 56.400 0.009 0.000 0.762 201 E CB 1.749 31.455 29.700 0.010 0.000 1.199 201 E HN -0.044 nan 8.360 nan 0.000 0.422 202 P HA 0.064 nan 4.420 nan 0.000 0.267 202 P C -0.900 176.402 177.300 0.003 0.000 1.205 202 P CA -0.019 63.080 63.100 -0.001 0.000 0.765 202 P CB 0.583 32.281 31.700 -0.004 0.000 0.828 203 V N 3.220 123.136 119.914 0.002 0.000 3.113 203 V HA 0.611 4.731 4.120 0.000 0.000 0.316 203 V C -0.214 175.879 176.094 -0.001 0.000 1.125 203 V CA -0.628 61.679 62.300 0.011 0.000 1.026 203 V CB 1.945 33.788 31.823 0.033 0.000 1.080 203 V HN 0.461 nan 8.190 nan 0.000 0.444 204 Q N 1.588 121.390 119.800 0.002 0.000 3.068 204 Q HA 0.529 4.869 4.340 0.000 0.000 0.209 204 Q C -2.244 173.741 176.000 -0.025 0.000 0.802 204 Q CA -0.221 55.575 55.803 -0.012 0.000 0.848 204 Q CB 1.073 29.799 28.738 -0.020 0.000 1.459 204 Q HN 0.767 nan 8.270 nan 0.000 0.455 205 L N 1.180 122.395 121.223 -0.013 0.000 2.322 205 L HA 0.725 5.065 4.340 0.000 0.000 0.269 205 L C -0.058 176.652 176.870 -0.265 0.000 1.012 205 L CA -0.957 53.787 54.840 -0.160 0.000 0.815 205 L CB 2.334 44.297 42.059 -0.161 0.000 1.295 205 L HN 0.363 nan 8.230 nan 0.000 0.438 206 T N 0.895 115.162 114.554 -0.479 0.000 2.859 206 T HA 0.707 5.057 4.350 0.000 0.000 0.281 206 T C -0.904 173.422 174.700 -0.624 0.000 1.005 206 T CA -0.207 61.694 62.100 -0.332 0.000 1.025 206 T CB 0.913 69.680 68.868 -0.168 0.000 0.977 206 T HN 0.146 nan 8.240 nan 0.000 0.458 207 F N 0.370 120.373 119.950 0.089 0.000 2.613 207 F HA 0.630 5.157 4.527 0.000 0.000 0.314 207 F C 0.089 175.960 175.800 0.118 0.000 1.075 207 F CA -1.452 56.618 58.000 0.118 0.000 0.945 207 F CB 1.370 40.463 39.000 0.155 0.000 1.310 207 F HN 0.581 nan 8.300 nan 0.000 0.467 208 A N 2.452 125.494 122.820 0.369 0.000 2.437 208 A HA 0.400 4.720 4.320 0.000 0.000 0.303 208 A C 0.963 178.668 177.584 0.202 0.000 1.324 208 A CA -0.215 51.988 52.037 0.276 0.000 0.983 208 A CB -0.490 18.750 19.000 0.400 0.000 1.142 208 A HN 0.925 nan 8.150 nan 0.000 0.541 209 L N 2.139 123.418 121.223 0.094 0.000 2.129 209 L HA -0.311 4.029 4.340 0.000 0.000 0.212 209 L C 3.250 180.046 176.870 -0.124 0.000 1.087 209 L CA 1.718 56.545 54.840 -0.022 0.000 0.757 209 L CB -0.787 41.231 42.059 -0.069 0.000 0.896 209 L HN 0.874 nan 8.230 nan 0.000 0.434 210 R N -0.311 120.122 120.500 -0.111 0.000 2.117 210 R HA -0.243 4.097 4.340 0.000 0.000 0.243 210 R C 1.849 177.970 176.300 -0.298 0.000 1.143 210 R CA 2.294 58.248 56.100 -0.244 0.000 0.968 210 R CB -1.836 28.323 30.300 -0.234 0.000 0.863 210 R HN 0.393 nan 8.270 nan 0.000 0.444 211 Y N 0.494 120.741 120.300 -0.088 0.000 2.206 211 Y HA 0.136 4.686 4.550 0.000 0.000 0.292 211 Y C 2.411 177.743 175.900 -0.948 0.000 1.123 211 Y CA 1.273 59.229 58.100 -0.240 0.000 1.142 211 Y CB -0.215 38.148 38.460 -0.162 0.000 1.006 211 Y HN 0.055 nan 8.280 nan 0.000 0.518 212 L N -0.031 120.841 121.223 -0.586 0.000 2.043 212 L HA -0.300 4.040 4.340 0.000 0.000 0.212 212 L C 1.751 178.352 176.870 -0.448 0.000 1.075 212 L CA 1.382 55.897 54.840 -0.541 0.000 0.752 212 L CB -0.630 41.367 42.059 -0.104 0.000 0.891 212 L HN 0.292 nan 8.230 nan 0.000 0.432 213 N N -0.550 117.897 118.700 -0.422 0.000 2.585 213 N HA -0.132 4.608 4.740 0.000 0.000 0.188 213 N C 1.511 176.758 175.510 -0.438 0.000 1.102 213 N CA 1.127 53.921 53.050 -0.426 0.000 0.920 213 N CB -0.013 38.190 38.487 -0.474 0.000 0.963 213 N HN 0.276 nan 8.380 nan 0.000 0.447 214 F N -0.528 119.207 119.950 -0.359 0.000 2.374 214 F HA 0.134 4.661 4.527 0.000 0.000 0.291 214 F C 1.643 177.359 175.800 -0.141 0.000 1.084 214 F CA 0.128 58.006 58.000 -0.203 0.000 1.413 214 F CB -0.263 38.653 39.000 -0.140 0.000 1.099 214 F HN -0.127 nan 8.300 nan 0.000 0.534 215 F N 0.520 120.367 119.950 -0.171 0.000 2.134 215 F HA -0.160 4.367 4.527 0.000 0.000 0.299 215 F C 2.802 178.354 175.800 -0.414 0.000 1.097 215 F CA 1.444 58.967 58.000 -0.794 0.000 1.264 215 F CB -2.248 36.415 39.000 -0.562 0.000 1.001 215 F HN -0.023 nan 8.300 nan 0.000 0.479 216 T N -1.942 112.631 114.554 0.031 0.000 3.052 216 T HA -0.142 4.208 4.350 0.000 0.000 0.270 216 T C 1.543 176.176 174.700 -0.110 0.000 1.147 216 T CA 0.698 62.801 62.100 0.006 0.000 1.089 216 T CB -0.384 68.440 68.868 -0.074 0.000 0.875 216 T HN 0.089 nan 8.240 nan 0.000 0.541 217 K N 1.143 121.488 120.400 -0.093 0.000 2.504 217 K HA 0.262 4.582 4.320 0.000 0.000 0.195 217 K C 1.883 178.430 176.600 -0.090 0.000 1.036 217 K CA 0.799 57.053 56.287 -0.055 0.000 0.984 217 K CB -0.261 32.262 32.500 0.039 0.000 0.788 217 K HN 0.579 nan 8.250 nan 0.000 0.488 218 A N 0.709 123.393 122.820 -0.228 0.000 2.379 218 A HA 0.071 4.391 4.320 0.000 0.000 0.236 218 A C 1.725 178.951 177.584 -0.597 0.000 1.272 218 A CA 0.141 51.973 52.037 -0.342 0.000 0.886 218 A CB -0.259 18.580 19.000 -0.268 0.000 0.962 218 A HN 0.087 nan 8.150 nan 0.000 0.504 219 T N 1.994 116.298 114.554 -0.418 0.000 2.684 219 T HA -0.086 4.264 4.350 0.000 0.000 0.267 219 T C -0.401 174.249 174.700 -0.083 0.000 1.036 219 T CA 1.886 63.860 62.100 -0.210 0.000 1.148 219 T CB -0.957 67.879 68.868 -0.054 0.000 0.863 219 T HN 0.484 nan 8.240 nan 0.000 0.436 220 P HA 0.005 nan 4.420 nan 0.000 0.234 220 P C 1.199 178.493 177.300 -0.010 0.000 1.162 220 P CA 0.776 63.861 63.100 -0.025 0.000 0.759 220 P CB -0.258 31.427 31.700 -0.025 0.000 0.813 221 L N -1.711 119.497 121.223 -0.024 0.000 2.375 221 L HA 0.110 4.450 4.340 0.000 0.000 0.215 221 L C 1.070 177.988 176.870 0.079 0.000 1.108 221 L CA 0.530 55.382 54.840 0.021 0.000 0.830 221 L CB 0.150 42.217 42.059 0.014 0.000 0.959 221 L HN 0.002 nan 8.230 nan 0.000 0.457 222 S N -2.065 113.707 115.700 0.120 0.000 2.543 222 S HA 0.166 4.636 4.470 0.000 0.000 0.273 222 S C 0.605 175.288 174.600 0.140 0.000 1.152 222 S CA -0.373 57.915 58.200 0.147 0.000 0.910 222 S CB 1.581 64.917 63.200 0.227 0.000 1.105 222 S HN 0.133 nan 8.310 nan 0.000 0.465 223 S N 1.869 117.623 115.700 0.090 0.000 2.607 223 S HA 0.238 4.708 4.470 0.000 0.000 0.224 223 S C 0.673 175.320 174.600 0.078 0.000 0.969 223 S CA 0.505 58.749 58.200 0.074 0.000 0.927 223 S CB -0.410 62.817 63.200 0.045 0.000 0.772 223 S HN 1.096 nan 8.310 nan 0.000 0.533 224 T N -0.761 113.848 114.554 0.092 0.000 3.097 224 T HA 0.545 4.895 4.350 0.000 0.000 0.332 224 T C -1.121 173.586 174.700 0.012 0.000 1.269 224 T CA -0.586 61.544 62.100 0.050 0.000 1.076 224 T CB 1.694 70.569 68.868 0.010 0.000 1.209 224 T HN 0.122 nan 8.240 nan 0.000 0.474 225 V N 3.039 122.908 119.914 -0.074 0.000 2.881 225 V HA 0.930 5.051 4.120 0.000 0.000 0.316 225 V C -0.312 175.578 176.094 -0.339 0.000 1.070 225 V CA -0.065 62.030 62.300 -0.342 0.000 0.976 225 V CB 2.161 33.695 31.823 -0.482 0.000 1.038 225 V HN 1.212 nan 8.190 nan 0.000 0.446 226 T N 6.089 120.383 114.554 -0.434 0.000 2.881 226 T HA 0.534 4.884 4.350 0.000 0.000 0.291 226 T C -1.128 173.314 174.700 -0.430 0.000 0.990 226 T CA -0.507 61.383 62.100 -0.349 0.000 0.976 226 T CB 0.511 69.229 68.868 -0.249 0.000 0.970 226 T HN 0.590 nan 8.240 nan 0.000 0.438 227 L N 4.242 125.219 121.223 -0.409 0.000 2.257 227 L HA 0.522 4.862 4.340 0.000 0.000 0.290 227 L C 0.430 177.083 176.870 -0.360 0.000 1.044 227 L CA -0.761 53.823 54.840 -0.426 0.000 0.810 227 L CB 1.500 43.316 42.059 -0.404 0.000 1.193 227 L HN 0.541 nan 8.230 nan 0.000 0.425 228 S N 4.791 120.214 115.700 -0.462 0.000 2.457 228 S HA 0.735 5.205 4.470 0.000 0.000 0.289 228 S C -0.204 174.045 174.600 -0.585 0.000 1.163 228 S CA -0.515 57.355 58.200 -0.550 0.000 1.078 228 S CB 1.086 63.797 63.200 -0.815 0.000 0.987 228 S HN 0.487 nan 8.310 nan 0.000 0.482 229 M N 2.078 121.503 119.600 -0.291 0.000 2.550 229 M HA 0.537 5.017 4.480 0.000 0.000 0.292 229 M C -0.778 175.634 176.300 0.186 0.000 1.221 229 M CA -0.535 54.732 55.300 -0.055 0.000 0.873 229 M CB 2.563 35.162 32.600 -0.002 0.000 1.727 229 M HN 0.480 nan 8.290 nan 0.000 0.459 230 S N 0.651 116.517 115.700 0.276 0.000 2.533 230 S HA 0.680 5.150 4.470 0.000 0.000 0.271 230 S C -0.856 173.839 174.600 0.158 0.000 1.143 230 S CA -0.841 57.495 58.200 0.227 0.000 0.891 230 S CB 2.033 65.386 63.200 0.255 0.000 1.105 230 S HN 0.851 nan 8.310 nan 0.000 0.468 231 A N 2.097 124.973 122.820 0.093 0.000 2.609 231 A HA 0.169 4.489 4.320 0.000 0.000 0.232 231 A C 0.669 178.290 177.584 0.061 0.000 1.041 231 A CA 0.655 52.728 52.037 0.061 0.000 0.753 231 A CB -0.370 18.650 19.000 0.033 0.000 0.966 231 A HN 0.958 nan 8.150 nan 0.000 0.510 232 D N -0.832 119.591 120.400 0.039 0.000 2.839 232 D HA -0.164 4.476 4.640 0.000 0.000 0.229 232 D C -0.182 176.157 176.300 0.065 0.000 1.170 232 D CA 1.563 55.581 54.000 0.030 0.000 0.698 232 D CB -1.221 39.587 40.800 0.014 0.000 1.067 232 D HN 0.339 nan 8.370 nan 0.000 0.422 233 V N 0.356 120.343 119.914 0.121 0.000 2.864 233 V HA 0.386 4.506 4.120 0.000 0.000 0.314 233 V C -1.892 174.358 176.094 0.260 0.000 1.073 233 V CA -1.506 60.894 62.300 0.167 0.000 0.956 233 V CB 2.262 34.189 31.823 0.173 0.000 1.023 233 V HN -0.154 nan 8.190 nan 0.000 0.435 234 P HA 0.058 nan 4.420 nan 0.000 0.267 234 P C -0.589 176.888 177.300 0.295 0.000 1.200 234 P CA -0.114 63.192 63.100 0.343 0.000 0.772 234 P CB 0.768 32.646 31.700 0.297 0.000 0.855 235 L N 4.247 125.580 121.223 0.183 0.000 2.417 235 L HA 0.243 4.584 4.340 0.000 0.000 0.268 235 L C -0.671 176.005 176.870 -0.322 0.000 1.158 235 L CA -0.085 54.628 54.840 -0.211 0.000 0.819 235 L CB 0.786 42.327 42.059 -0.863 0.000 1.112 235 L HN 0.140 nan 8.230 nan 0.000 0.458 236 V N 4.943 124.565 119.914 -0.486 0.000 2.376 236 V HA 0.434 4.554 4.120 0.000 0.000 0.287 236 V C -0.420 175.335 176.094 -0.565 0.000 1.015 236 V CA -0.745 61.154 62.300 -0.669 0.000 0.834 236 V CB 1.251 32.615 31.823 -0.765 0.000 1.001 236 V HN 0.533 nan 8.190 nan 0.000 0.428 237 V N 4.007 123.617 119.914 -0.507 0.000 2.328 237 V HA 0.478 4.598 4.120 0.000 0.000 0.278 237 V C 0.041 175.904 176.094 -0.384 0.000 1.021 237 V CA -0.328 61.708 62.300 -0.439 0.000 0.838 237 V CB 1.420 33.102 31.823 -0.235 0.000 0.999 237 V HN 0.984 nan 8.190 nan 0.000 0.447 238 E N 4.129 124.042 120.200 -0.478 0.000 2.176 238 E HA 0.460 4.810 4.350 0.000 0.000 0.267 238 E C -1.864 174.502 176.600 -0.389 0.000 0.893 238 E CA -0.679 55.519 56.400 -0.337 0.000 0.761 238 E CB 1.515 31.033 29.700 -0.303 0.000 1.133 238 E HN 0.649 nan 8.360 nan 0.000 0.409 239 Y N 3.150 123.469 120.300 0.033 0.000 2.342 239 Y HA 0.222 4.772 4.550 0.000 0.000 0.338 239 Y C 0.414 176.352 175.900 0.062 0.000 0.965 239 Y CA -0.756 57.378 58.100 0.057 0.000 1.159 239 Y CB 1.323 39.853 38.460 0.117 0.000 1.157 239 Y HN 0.327 nan 8.280 nan 0.000 0.486 240 K N 4.954 125.441 120.400 0.146 0.000 2.339 240 K HA 0.330 4.650 4.320 0.000 0.000 0.286 240 K C -0.816 175.854 176.600 0.116 0.000 1.050 240 K CA -0.116 56.244 56.287 0.122 0.000 0.956 240 K CB 0.335 32.872 32.500 0.061 0.000 0.990 240 K HN 0.715 nan 8.250 nan 0.000 0.475 241 I N 5.254 125.882 120.570 0.097 0.000 2.325 241 I HA 0.107 4.277 4.170 0.000 0.000 0.291 241 I C 1.112 177.241 176.117 0.020 0.000 1.019 241 I CA -0.218 61.112 61.300 0.049 0.000 1.302 241 I CB 1.108 39.117 38.000 0.016 0.000 1.401 241 I HN 1.036 nan 8.210 nan 0.000 0.485 242 A N 6.231 129.057 122.820 0.010 0.000 5.382 242 A HA -0.320 4.000 4.320 0.000 0.000 0.387 242 A C 1.038 178.622 177.584 -0.001 0.000 1.596 242 A CA 2.185 54.218 52.037 -0.006 0.000 0.902 242 A CB -0.955 18.024 19.000 -0.035 0.000 1.510 242 A HN 0.931 nan 8.150 nan 0.000 0.460 243 D N -1.500 118.890 120.400 -0.016 0.000 2.563 243 D HA 0.240 4.880 4.640 0.000 0.000 0.237 243 D C 0.974 177.263 176.300 -0.019 0.000 1.282 243 D CA 0.655 54.651 54.000 -0.007 0.000 0.816 243 D CB -0.540 40.255 40.800 -0.008 0.000 1.066 243 D HN 0.846 nan 8.370 nan 0.000 0.501 244 M N -1.736 117.837 119.600 -0.045 0.000 2.337 244 M HA 0.505 4.985 4.480 0.000 0.000 0.256 244 M C 0.577 176.843 176.300 -0.057 0.000 1.075 244 M CA 0.191 55.447 55.300 -0.073 0.000 1.024 244 M CB 1.252 33.751 32.600 -0.168 0.000 1.429 244 M HN -0.062 nan 8.290 nan 0.000 0.497 245 G N 0.130 108.911 108.800 -0.031 0.000 2.512 245 G HA2 0.514 4.474 3.960 0.000 0.000 0.186 245 G HA3 0.514 4.474 3.960 0.000 0.000 0.186 245 G C -1.661 173.245 174.900 0.009 0.000 1.189 245 G CA -0.202 44.855 45.100 -0.072 0.000 0.994 245 G HN 0.808 nan 8.290 nan 0.000 0.506 246 H N -2.384 116.691 119.070 0.008 0.000 2.921 246 H HA 0.694 5.250 4.556 0.000 0.000 0.287 246 H C -2.203 173.125 175.328 0.000 0.000 1.434 246 H CA -0.849 55.206 56.048 0.011 0.000 1.178 246 H CB 1.226 30.983 29.762 -0.008 0.000 1.836 246 H HN 1.057 nan 8.280 nan 0.000 0.495 247 L N 1.243 122.593 121.223 0.213 0.000 2.446 247 L HA 0.521 4.861 4.340 0.000 0.000 0.268 247 L C -1.251 175.653 176.870 0.057 0.000 0.975 247 L CA -0.297 54.588 54.840 0.076 0.000 0.848 247 L CB 1.551 43.647 42.059 0.062 0.000 1.225 247 L HN 0.698 nan 8.230 nan 0.000 0.410 248 K N 4.592 124.959 120.400 -0.055 0.000 2.182 248 K HA 0.517 4.837 4.320 0.000 0.000 0.262 248 K C -1.587 174.755 176.600 -0.430 0.000 0.957 248 K CA -0.626 55.544 56.287 -0.196 0.000 0.842 248 K CB 1.928 34.345 32.500 -0.137 0.000 1.099 248 K HN 0.364 nan 8.250 nan 0.000 0.438 249 Y N 1.152 121.202 120.300 -0.417 0.000 2.377 249 Y HA 0.313 4.863 4.550 0.000 0.000 0.339 249 Y C -0.656 174.800 175.900 -0.741 0.000 1.011 249 Y CA -0.702 57.018 58.100 -0.633 0.000 1.093 249 Y CB 1.272 38.979 38.460 -1.255 0.000 1.201 249 Y HN 0.431 nan 8.280 nan 0.000 0.455 250 Y N 3.032 123.179 120.300 -0.255 0.000 2.393 250 Y HA 0.613 5.163 4.550 0.000 0.000 0.341 250 Y C -0.992 174.884 175.900 -0.040 0.000 0.988 250 Y CA -0.963 57.055 58.100 -0.137 0.000 1.078 250 Y CB 1.867 40.285 38.460 -0.071 0.000 1.203 250 Y HN 0.458 nan 8.280 nan 0.000 0.453 251 L N 2.953 124.267 121.223 0.152 0.000 2.438 251 L HA 0.813 5.153 4.340 0.000 0.000 0.270 251 L C -0.653 176.415 176.870 0.331 0.000 0.972 251 L CA -0.649 54.342 54.840 0.251 0.000 0.831 251 L CB 1.528 43.802 42.059 0.358 0.000 1.273 251 L HN 0.698 nan 8.230 nan 0.000 0.405 252 A N 6.388 129.358 122.820 0.251 0.000 2.477 252 A HA 0.588 4.908 4.320 0.000 0.000 0.246 252 A C -2.299 175.447 177.584 0.270 0.000 1.078 252 A CA -0.695 51.478 52.037 0.226 0.000 0.770 252 A CB -0.712 18.357 19.000 0.115 0.000 1.011 252 A HN 0.640 nan 8.150 nan 0.000 0.494 253 P HA 0.235 nan 4.420 nan 0.000 0.285 253 P C -0.539 176.669 177.300 -0.153 0.000 1.282 253 P CA -0.132 62.869 63.100 -0.164 0.000 0.778 253 P CB 0.368 31.998 31.700 -0.118 0.000 1.222 254 K N 0.422 120.677 120.400 -0.241 0.000 2.464 254 K HA 0.387 4.707 4.320 0.000 0.000 0.252 254 K C -0.624 175.919 176.600 -0.095 0.000 1.000 254 K CA -0.192 56.016 56.287 -0.131 0.000 0.951 254 K CB -0.609 31.803 32.500 -0.146 0.000 1.183 254 K HN 0.288 nan 8.250 nan 0.000 0.445 255 I N 3.139 123.679 120.570 -0.050 0.000 2.755 255 I HA -0.051 4.119 4.170 0.000 0.000 0.303 255 I C 0.420 176.519 176.117 -0.030 0.000 1.168 255 I CA 0.110 61.390 61.300 -0.033 0.000 1.588 255 I CB 0.065 38.057 38.000 -0.014 0.000 1.509 255 I HN 0.384 nan 8.210 nan 0.000 0.734 256 E N 4.117 124.294 120.200 -0.038 0.000 3.057 256 E HA -0.053 4.298 4.350 0.000 0.000 0.314 256 E C 0.023 176.611 176.600 -0.019 0.000 1.433 256 E CA -0.040 56.342 56.400 -0.030 0.000 1.546 256 E CB -0.676 29.003 29.700 -0.035 0.000 1.224 256 E HN 0.414 nan 8.360 nan 0.000 0.483 257 D N 1.060 121.452 120.400 -0.014 0.000 2.478 257 D HA 0.005 4.645 4.640 0.000 0.000 0.234 257 D C 0.130 176.426 176.300 -0.007 0.000 1.154 257 D CA 0.692 54.687 54.000 -0.009 0.000 0.874 257 D CB 0.543 41.340 40.800 -0.005 0.000 1.198 257 D HN 0.195 nan 8.370 nan 0.000 0.455 258 E N 0.000 120.197 120.200 -0.006 0.000 2.725 258 E HA 0.000 4.350 4.350 0.000 0.000 0.291 258 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 258 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440