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 2zvl_1_F DATA FIRST_RESID 1 DATA SEQUENCE MFEARLVQGS ILKKVLEALK DLINEACWDI SSSGVNLQSM DSSHVSLVQL DATA SEQUENCE TLRSEGFDTY RCDRNLAMGV NLTSMSKILK CAGNEDIITL RAEXXXDTLA DATA SEQUENCE LVFEAPNQEK VSDYEMKLMD LDVEQLGIPE QEYScVVKMP SGEFARICRD DATA SEQUENCE LSHIGDAVVI ScAKDGVKFS ASGELGNGNI KLSQXXXXXX XXXAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKI 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 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 2 F N 2.015 121.885 119.950 -0.133 0.000 2.436 2 F HA 0.808 5.342 4.527 0.011 0.000 0.340 2 F C -0.979 174.697 175.800 -0.207 0.000 1.113 2 F CA -0.261 57.617 58.000 -0.204 0.000 1.022 2 F CB 1.382 40.275 39.000 -0.178 0.000 1.128 2 F HN 0.793 nan 8.300 nan 0.000 0.466 3 E N 4.695 124.347 120.200 -0.913 0.000 2.290 3 E HA 0.748 5.105 4.350 0.011 0.000 0.274 3 E C -2.170 173.842 176.600 -0.980 0.000 0.889 3 E CA -0.850 55.031 56.400 -0.866 0.000 0.760 3 E CB 1.776 31.235 29.700 -0.401 0.000 1.206 3 E HN 0.928 nan 8.360 nan 0.000 0.419 4 A N 4.399 126.724 122.820 -0.826 0.000 2.488 4 A HA 0.620 4.947 4.320 0.011 0.000 0.295 4 A C -1.393 176.187 177.584 -0.006 0.000 1.045 4 A CA -0.733 51.059 52.037 -0.408 0.000 0.703 4 A CB 1.552 20.248 19.000 -0.506 0.000 1.271 4 A HN 0.599 nan 8.150 nan 0.000 0.400 5 R N 2.499 123.119 120.500 0.201 0.000 2.393 5 R HA 0.612 4.959 4.340 0.011 0.000 0.315 5 R C -1.952 174.542 176.300 0.323 0.000 0.952 5 R CA -0.676 55.542 56.100 0.197 0.000 0.842 5 R CB 1.119 31.480 30.300 0.101 0.000 1.163 5 R HN 0.590 nan 8.270 nan 0.000 0.450 6 L N 6.518 127.882 121.223 0.234 0.000 2.294 6 L HA 0.250 4.597 4.340 0.011 0.000 0.283 6 L C 0.484 177.377 176.870 0.038 0.000 1.015 6 L CA -0.090 54.799 54.840 0.081 0.000 0.831 6 L CB 1.765 43.847 42.059 0.039 0.000 1.217 6 L HN 0.621 nan 8.230 nan 0.000 0.420 7 V N 3.089 123.007 119.914 0.008 0.000 2.287 7 V HA -0.198 3.929 4.120 0.011 0.000 0.248 7 V C 1.200 177.292 176.094 -0.002 0.000 1.053 7 V CA 1.508 63.815 62.300 0.012 0.000 1.027 7 V CB -0.495 31.332 31.823 0.005 0.000 0.646 7 V HN 0.864 nan 8.190 nan 0.000 0.447 8 Q N 0.306 120.089 119.800 -0.028 0.000 2.678 8 Q HA 0.285 4.632 4.340 0.011 0.000 0.222 8 Q C 1.385 177.367 176.000 -0.030 0.000 1.281 8 Q CA 0.270 56.054 55.803 -0.031 0.000 0.994 8 Q CB 0.550 29.261 28.738 -0.045 0.000 1.452 8 Q HN 0.505 nan 8.270 nan 0.000 0.570 9 G N 0.823 109.611 108.800 -0.020 0.000 2.479 9 G HA2 -0.307 3.659 3.960 0.011 0.000 0.220 9 G HA3 -0.307 3.659 3.960 0.011 0.000 0.220 9 G C 1.399 176.271 174.900 -0.047 0.000 1.115 9 G CA 0.984 46.068 45.100 -0.026 0.000 0.757 9 G HN 0.656 nan 8.290 nan 0.000 0.560 10 S N 0.283 115.956 115.700 -0.046 0.000 2.423 10 S HA 0.011 4.488 4.470 0.011 0.000 0.231 10 S C 2.262 176.847 174.600 -0.025 0.000 1.014 10 S CA 0.699 58.873 58.200 -0.044 0.000 0.965 10 S CB -0.294 62.883 63.200 -0.038 0.000 0.785 10 S HN 0.373 nan 8.310 nan 0.000 0.495 11 I N 1.037 121.595 120.570 -0.021 0.000 2.208 11 I HA -0.168 4.009 4.170 0.011 0.000 0.245 11 I C 2.579 178.711 176.117 0.024 0.000 1.097 11 I CA 1.351 62.646 61.300 -0.009 0.000 1.363 11 I CB -0.379 37.603 38.000 -0.031 0.000 1.051 11 I HN 0.317 nan 8.210 nan 0.000 0.413 12 L N 0.575 121.822 121.223 0.040 0.000 2.056 12 L HA -0.225 4.121 4.340 0.011 0.000 0.207 12 L C 2.600 179.514 176.870 0.073 0.000 1.078 12 L CA 1.556 56.452 54.840 0.094 0.000 0.749 12 L CB -0.321 41.807 42.059 0.115 0.000 0.901 12 L HN 0.178 nan 8.230 nan 0.000 0.433 13 K N -0.212 120.195 120.400 0.012 0.000 2.103 13 K HA -0.244 4.083 4.320 0.011 0.000 0.207 13 K C 2.092 178.702 176.600 0.017 0.000 1.048 13 K CA 1.515 57.798 56.287 -0.007 0.000 0.930 13 K CB -0.098 32.369 32.500 -0.054 0.000 0.716 13 K HN 0.192 nan 8.250 nan 0.000 0.444 14 K N 0.498 120.908 120.400 0.017 0.000 2.062 14 K HA -0.044 4.283 4.320 0.011 0.000 0.205 14 K C 2.067 178.690 176.600 0.038 0.000 1.051 14 K CA 0.693 56.989 56.287 0.015 0.000 0.941 14 K CB -0.065 32.435 32.500 0.000 0.000 0.719 14 K HN -0.104 nan 8.250 nan 0.000 0.440 15 V N 1.253 121.203 119.914 0.060 0.000 2.255 15 V HA -0.269 3.858 4.120 0.011 0.000 0.247 15 V C 2.077 178.238 176.094 0.111 0.000 1.051 15 V CA 1.741 64.091 62.300 0.082 0.000 1.018 15 V CB -0.312 31.578 31.823 0.110 0.000 0.641 15 V HN 0.225 nan 8.190 nan 0.000 0.445 16 L N -0.473 120.838 121.223 0.145 0.000 2.141 16 L HA -0.137 4.210 4.340 0.011 0.000 0.209 16 L C 2.426 179.358 176.870 0.104 0.000 1.094 16 L CA 1.599 56.532 54.840 0.155 0.000 0.763 16 L CB -0.589 41.572 42.059 0.170 0.000 0.908 16 L HN 0.324 nan 8.230 nan 0.000 0.437 17 E N -0.000 120.244 120.200 0.074 0.000 2.058 17 E HA -0.229 4.128 4.350 0.011 0.000 0.194 17 E C 2.239 178.883 176.600 0.074 0.000 0.997 17 E CA 1.611 58.045 56.400 0.056 0.000 0.801 17 E CB -0.237 29.482 29.700 0.031 0.000 0.746 17 E HN 0.406 nan 8.360 nan 0.000 0.450 18 A N -0.235 122.637 122.820 0.086 0.000 1.969 18 A HA -0.060 4.267 4.320 0.011 0.000 0.218 18 A C 2.211 179.910 177.584 0.192 0.000 1.169 18 A CA 1.076 53.194 52.037 0.135 0.000 0.635 18 A CB -0.437 18.649 19.000 0.143 0.000 0.810 18 A HN 0.284 nan 8.150 nan 0.000 0.445 19 L N -0.826 120.483 121.223 0.144 0.000 2.013 19 L HA -0.113 4.234 4.340 0.011 0.000 0.204 19 L C 2.436 179.364 176.870 0.097 0.000 1.081 19 L CA 1.558 56.474 54.840 0.126 0.000 0.751 19 L CB -0.559 41.550 42.059 0.084 0.000 0.901 19 L HN 0.461 nan 8.230 nan 0.000 0.440 20 K N 0.149 120.603 120.400 0.089 0.000 2.229 20 K HA -0.334 3.992 4.320 0.011 0.000 0.213 20 K C 1.386 177.998 176.600 0.019 0.000 1.038 20 K CA 2.506 58.829 56.287 0.061 0.000 0.936 20 K CB -0.287 32.250 32.500 0.062 0.000 0.771 20 K HN 0.376 nan 8.250 nan 0.000 0.480 21 D N -0.216 120.197 120.400 0.020 0.000 2.348 21 D HA -0.039 4.608 4.640 0.011 0.000 0.211 21 D C 1.659 177.783 176.300 -0.294 0.000 0.998 21 D CA 0.603 54.573 54.000 -0.050 0.000 0.873 21 D CB 0.284 41.124 40.800 0.068 0.000 0.925 21 D HN 0.283 nan 8.370 nan 0.000 0.524 22 L N 0.344 121.469 121.223 -0.164 0.000 2.537 22 L HA 0.266 4.612 4.340 0.011 0.000 0.224 22 L C 0.302 177.121 176.870 -0.085 0.000 1.065 22 L CA 0.416 55.124 54.840 -0.220 0.000 0.860 22 L CB 0.480 42.623 42.059 0.139 0.000 1.086 22 L HN -0.117 nan 8.230 nan 0.000 0.482 23 I N -4.616 115.944 120.570 -0.017 0.000 2.752 23 I HA 0.415 4.591 4.170 0.011 0.000 0.295 23 I C -0.173 175.960 176.117 0.028 0.000 1.219 23 I CA -0.711 60.600 61.300 0.019 0.000 1.030 23 I CB 1.505 39.531 38.000 0.044 0.000 1.259 23 I HN -0.230 nan 8.210 nan 0.000 0.423 24 N N 2.410 121.130 118.700 0.033 0.000 2.300 24 N HA 0.054 4.800 4.740 0.011 0.000 0.179 24 N C -0.339 175.211 175.510 0.067 0.000 1.016 24 N CA 1.147 54.224 53.050 0.045 0.000 0.876 24 N CB 0.284 38.795 38.487 0.040 0.000 0.979 24 N HN 0.692 nan 8.380 nan 0.000 0.432 25 E N -1.160 119.082 120.200 0.069 0.000 2.331 25 E HA 0.697 5.053 4.350 0.011 0.000 0.275 25 E C -1.466 175.181 176.600 0.078 0.000 0.895 25 E CA -0.620 55.831 56.400 0.085 0.000 0.753 25 E CB 2.694 32.436 29.700 0.070 0.000 1.216 25 E HN 0.130 nan 8.360 nan 0.000 0.434 26 A N 1.099 123.984 122.820 0.110 0.000 2.609 26 A HA 0.592 4.918 4.320 0.011 0.000 0.291 26 A C -1.427 176.224 177.584 0.111 0.000 1.096 26 A CA -0.663 51.405 52.037 0.052 0.000 0.684 26 A CB 1.440 20.411 19.000 -0.048 0.000 1.282 26 A HN 0.686 nan 8.150 nan 0.000 0.412 27 C N 1.009 120.334 119.300 0.042 0.000 2.285 27 C HA 0.665 5.131 4.460 0.011 0.000 0.335 27 C C -0.934 174.084 174.990 0.046 0.000 1.267 27 C CA -0.502 58.568 59.018 0.086 0.000 1.762 27 C CB -1.320 26.441 27.740 0.035 0.000 2.365 27 C HN 0.576 nan 8.230 nan 0.000 0.527 28 W N 5.402 126.690 121.300 -0.019 0.000 2.416 28 W HA 0.307 4.974 4.660 0.011 0.000 0.318 28 W C 0.068 176.546 176.519 -0.069 0.000 1.150 28 W CA -0.146 57.180 57.345 -0.032 0.000 1.392 28 W CB 0.374 29.820 29.460 -0.024 0.000 1.311 28 W HN 0.589 nan 8.180 nan 0.000 0.436 29 D N 4.369 124.807 120.400 0.064 0.000 2.347 29 D HA 0.183 4.830 4.640 0.011 0.000 0.235 29 D C -0.105 176.186 176.300 -0.016 0.000 1.149 29 D CA -0.136 53.870 54.000 0.010 0.000 0.850 29 D CB 1.145 41.934 40.800 -0.019 0.000 1.061 29 D HN 0.046 nan 8.370 nan 0.000 0.487 30 I N 2.576 123.093 120.570 -0.089 0.000 2.330 30 I HA 0.135 4.312 4.170 0.011 0.000 0.286 30 I C 0.904 176.952 176.117 -0.115 0.000 1.025 30 I CA -0.522 60.655 61.300 -0.205 0.000 1.197 30 I CB 0.371 38.004 38.000 -0.612 0.000 1.358 30 I HN 0.159 nan 8.210 nan 0.000 0.467 31 S N 3.371 119.063 115.700 -0.014 0.000 2.806 31 S HA 0.358 4.834 4.470 0.011 0.000 0.315 31 S C 1.081 175.767 174.600 0.143 0.000 1.127 31 S CA -0.064 58.156 58.200 0.033 0.000 0.918 31 S CB 1.620 64.834 63.200 0.022 0.000 1.240 31 S HN 0.540 nan 8.310 nan 0.000 0.552 32 S N 0.398 116.172 115.700 0.124 0.000 2.469 32 S HA -0.109 4.368 4.470 0.011 0.000 0.238 32 S C 1.663 176.343 174.600 0.133 0.000 0.998 32 S CA 1.521 59.833 58.200 0.186 0.000 0.957 32 S CB -1.025 62.239 63.200 0.106 0.000 0.764 32 S HN 1.033 nan 8.310 nan 0.000 0.514 33 S N -0.659 115.069 115.700 0.047 0.000 2.524 33 S HA 0.582 5.059 4.470 0.011 0.000 0.216 33 S C 1.005 175.531 174.600 -0.124 0.000 0.987 33 S CA 0.303 58.482 58.200 -0.035 0.000 0.909 33 S CB 0.002 63.193 63.200 -0.015 0.000 0.781 33 S HN 1.155 nan 8.310 nan 0.000 0.521 34 G N 0.111 108.857 108.800 -0.089 0.000 2.352 34 G HA2 0.305 4.271 3.960 0.011 0.000 0.283 34 G HA3 0.305 4.271 3.960 0.011 0.000 0.283 34 G C -1.538 173.407 174.900 0.075 0.000 1.308 34 G CA -0.375 44.646 45.100 -0.132 0.000 0.892 34 G HN 0.421 nan 8.290 nan 0.000 0.504 35 V N 0.624 120.618 119.914 0.134 0.000 2.567 35 V HA 0.652 4.779 4.120 0.011 0.000 0.289 35 V C 0.184 176.305 176.094 0.045 0.000 1.049 35 V CA -0.414 61.980 62.300 0.157 0.000 0.969 35 V CB 1.467 33.499 31.823 0.348 0.000 0.995 35 V HN 0.708 nan 8.190 nan 0.000 0.471 36 N N 2.655 121.350 118.700 -0.008 0.000 2.287 36 N HA 0.778 5.524 4.740 0.011 0.000 0.289 36 N C -1.572 173.842 175.510 -0.160 0.000 1.066 36 N CA -0.517 52.486 53.050 -0.080 0.000 0.841 36 N CB 2.290 40.748 38.487 -0.048 0.000 1.599 36 N HN 0.687 nan 8.380 nan 0.000 0.476 37 L N 1.241 122.331 121.223 -0.222 0.000 2.513 37 L HA 0.517 4.863 4.340 0.011 0.000 0.261 37 L C -1.933 174.807 176.870 -0.217 0.000 0.945 37 L CA -0.299 54.353 54.840 -0.314 0.000 0.848 37 L CB 1.981 43.647 42.059 -0.655 0.000 1.334 37 L HN 0.521 nan 8.230 nan 0.000 0.407 38 Q N 3.061 122.756 119.800 -0.175 0.000 2.263 38 Q HA 0.525 4.871 4.340 0.011 0.000 0.262 38 Q C -1.965 173.972 176.000 -0.104 0.000 0.984 38 Q CA -0.265 55.466 55.803 -0.119 0.000 0.813 38 Q CB 2.329 31.011 28.738 -0.094 0.000 1.299 38 Q HN 0.657 nan 8.270 nan 0.000 0.428 39 S N 3.770 119.419 115.700 -0.085 0.000 2.533 39 S HA 0.550 5.027 4.470 0.011 0.000 0.271 39 S C -0.826 173.750 174.600 -0.040 0.000 1.143 39 S CA -0.574 57.589 58.200 -0.063 0.000 0.891 39 S CB 1.346 64.521 63.200 -0.042 0.000 1.105 39 S HN 0.648 nan 8.310 nan 0.000 0.468 40 M N 3.609 123.163 119.600 -0.078 0.000 2.241 40 M HA 0.224 4.710 4.480 0.011 0.000 0.335 40 M C 0.503 176.817 176.300 0.023 0.000 1.122 40 M CA -0.360 54.899 55.300 -0.068 0.000 1.164 40 M CB 0.407 32.840 32.600 -0.279 0.000 1.459 40 M HN 0.803 nan 8.290 nan 0.000 0.461 41 D N 0.926 121.389 120.400 0.105 0.000 2.363 41 D HA 0.041 4.688 4.640 0.011 0.000 0.240 41 D C 0.364 176.796 176.300 0.219 0.000 1.236 41 D CA -0.235 53.863 54.000 0.162 0.000 0.927 41 D CB 0.747 41.694 40.800 0.244 0.000 1.150 41 D HN 0.485 nan 8.370 nan 0.000 0.458 42 S N -0.176 115.642 115.700 0.196 0.000 2.392 42 S HA -0.204 4.273 4.470 0.011 0.000 0.232 42 S C 1.794 176.512 174.600 0.196 0.000 1.041 42 S CA 1.831 60.148 58.200 0.196 0.000 1.026 42 S CB -0.347 62.927 63.200 0.123 0.000 0.845 42 S HN 0.680 nan 8.310 nan 0.000 0.465 43 S N -0.213 115.608 115.700 0.201 0.000 2.605 43 S HA 0.128 4.604 4.470 0.011 0.000 0.217 43 S C 0.190 174.868 174.600 0.131 0.000 0.958 43 S CA -0.185 58.091 58.200 0.126 0.000 0.919 43 S CB -0.739 62.572 63.200 0.186 0.000 0.780 43 S HN 0.682 nan 8.310 nan 0.000 0.507 44 H N -0.485 118.607 119.070 0.036 0.000 2.655 44 H HA -0.112 4.450 4.556 0.011 0.000 0.313 44 H C 0.345 175.666 175.328 -0.012 0.000 1.141 44 H CA 0.205 56.262 56.048 0.015 0.000 1.138 44 H CB -1.724 28.047 29.762 0.016 0.000 1.446 44 H HN 0.355 nan 8.280 nan 0.000 0.415 45 V N -0.433 119.507 119.914 0.044 0.000 3.263 45 V HA 0.009 4.135 4.120 0.011 0.000 0.248 45 V C 1.048 177.090 176.094 -0.087 0.000 1.145 45 V CA 1.409 63.653 62.300 -0.094 0.000 1.107 45 V CB 0.973 32.586 31.823 -0.351 0.000 0.797 45 V HN 0.555 nan 8.190 nan 0.000 0.467 46 S N -0.101 115.576 115.700 -0.037 0.000 2.564 46 S HA 0.787 5.264 4.470 0.011 0.000 0.274 46 S C -1.180 173.520 174.600 0.168 0.000 1.124 46 S CA -0.609 57.675 58.200 0.141 0.000 0.869 46 S CB 2.654 66.026 63.200 0.287 0.000 1.105 46 S HN 0.209 nan 8.310 nan 0.000 0.472 47 L N 1.684 123.027 121.223 0.201 0.000 2.388 47 L HA 0.888 5.234 4.340 0.011 0.000 0.264 47 L C -1.620 175.335 176.870 0.142 0.000 0.998 47 L CA -0.882 54.032 54.840 0.123 0.000 0.817 47 L CB 1.962 44.029 42.059 0.014 0.000 1.338 47 L HN 0.719 nan 8.230 nan 0.000 0.414 48 V N 2.323 122.261 119.914 0.040 0.000 2.630 48 V HA 0.577 4.704 4.120 0.011 0.000 0.305 48 V C -0.612 175.404 176.094 -0.131 0.000 1.046 48 V CA -0.580 61.630 62.300 -0.150 0.000 0.934 48 V CB 1.431 33.130 31.823 -0.205 0.000 1.003 48 V HN 0.820 nan 8.190 nan 0.000 0.451 49 Q N 2.900 122.590 119.800 -0.183 0.000 2.295 49 Q HA 0.441 4.788 4.340 0.011 0.000 0.259 49 Q C -2.085 173.854 176.000 -0.102 0.000 0.966 49 Q CA -0.680 55.067 55.803 -0.094 0.000 0.763 49 Q CB 2.293 31.054 28.738 0.038 0.000 1.283 49 Q HN 0.778 nan 8.270 nan 0.000 0.445 50 L N 3.338 124.472 121.223 -0.148 0.000 2.292 50 L HA 0.565 4.911 4.340 0.011 0.000 0.284 50 L C -1.008 175.784 176.870 -0.129 0.000 1.065 50 L CA 0.486 55.237 54.840 -0.147 0.000 0.806 50 L CB 1.781 43.684 42.059 -0.259 0.000 1.175 50 L HN 0.496 nan 8.230 nan 0.000 0.431 51 T N 6.651 121.090 114.554 -0.192 0.000 2.809 51 T HA 0.539 4.896 4.350 0.011 0.000 0.284 51 T C -0.490 174.089 174.700 -0.202 0.000 0.992 51 T CA -0.242 61.708 62.100 -0.250 0.000 0.957 51 T CB 0.836 69.426 68.868 -0.464 0.000 0.942 51 T HN 0.449 nan 8.240 nan 0.000 0.439 52 L N 3.727 124.926 121.223 -0.039 0.000 2.366 52 L HA 0.475 4.822 4.340 0.011 0.000 0.266 52 L C 0.651 177.600 176.870 0.132 0.000 1.010 52 L CA -0.773 54.116 54.840 0.082 0.000 0.879 52 L CB 1.058 43.288 42.059 0.284 0.000 1.228 52 L HN 0.383 nan 8.230 nan 0.000 0.439 53 R N 0.503 121.023 120.500 0.034 0.000 2.734 53 R HA 0.008 4.355 4.340 0.011 0.000 0.266 53 R C 1.470 177.805 176.300 0.058 0.000 1.044 53 R CA 0.428 56.527 56.100 -0.000 0.000 1.128 53 R CB 1.027 31.307 30.300 -0.033 0.000 1.010 53 R HN 0.745 nan 8.270 nan 0.000 0.461 54 S N 1.455 117.028 115.700 -0.210 0.000 2.383 54 S HA -0.129 4.348 4.470 0.011 0.000 0.227 54 S C 1.050 175.617 174.600 -0.054 0.000 1.026 54 S CA 1.051 58.907 58.200 -0.573 0.000 0.981 54 S CB -0.037 62.544 63.200 -1.033 0.000 0.818 54 S HN 0.652 nan 8.310 nan 0.000 0.472 55 E N 1.663 121.853 120.200 -0.016 0.000 2.463 55 E HA 0.101 4.457 4.350 0.011 0.000 0.201 55 E C 1.680 178.327 176.600 0.078 0.000 1.045 55 E CA 0.781 57.208 56.400 0.044 0.000 0.872 55 E CB -0.851 28.857 29.700 0.014 0.000 0.797 55 E HN 0.700 nan 8.360 nan 0.000 0.538 56 G N -0.444 108.419 108.800 0.106 0.000 3.042 56 G HA2 0.094 4.061 3.960 0.011 0.000 0.212 56 G HA3 0.094 4.061 3.960 0.011 0.000 0.212 56 G C -0.209 174.611 174.900 -0.133 0.000 1.166 56 G CA -0.308 44.769 45.100 -0.038 0.000 0.767 56 G HN 0.021 nan 8.290 nan 0.000 0.546 57 F N -0.611 119.354 119.950 0.026 0.000 2.440 57 F HA 0.380 4.914 4.527 0.011 0.000 0.328 57 F C 1.149 176.989 175.800 0.066 0.000 1.070 57 F CA -1.583 56.464 58.000 0.078 0.000 1.011 57 F CB 1.544 40.648 39.000 0.174 0.000 1.226 57 F HN 0.008 nan 8.300 nan 0.000 0.491 58 D N -0.482 120.056 120.400 0.229 0.000 2.178 58 D HA -0.056 4.590 4.640 0.011 0.000 0.202 58 D C 0.110 176.504 176.300 0.156 0.000 0.974 58 D CA 1.335 55.422 54.000 0.146 0.000 0.841 58 D CB 0.310 41.171 40.800 0.103 0.000 0.953 58 D HN 0.414 nan 8.370 nan 0.000 0.478 59 T N -1.346 113.332 114.554 0.207 0.000 2.982 59 T HA 0.377 4.734 4.350 0.011 0.000 0.321 59 T C -2.158 172.659 174.700 0.195 0.000 1.229 59 T CA -0.564 61.624 62.100 0.147 0.000 1.044 59 T CB 0.994 69.902 68.868 0.067 0.000 1.184 59 T HN 0.007 nan 8.240 nan 0.000 0.477 60 Y N 2.900 123.190 120.300 -0.017 0.000 2.358 60 Y HA 0.605 5.162 4.550 0.011 0.000 0.324 60 Y C -0.793 175.079 175.900 -0.046 0.000 1.123 60 Y CA -0.774 57.272 58.100 -0.090 0.000 1.067 60 Y CB 1.142 39.537 38.460 -0.108 0.000 1.230 60 Y HN 0.587 nan 8.280 nan 0.000 0.429 61 R N 5.673 125.984 120.500 -0.316 0.000 2.483 61 R HA 0.671 5.018 4.340 0.011 0.000 0.303 61 R C -2.061 174.094 176.300 -0.242 0.000 0.987 61 R CA -0.446 55.542 56.100 -0.186 0.000 0.881 61 R CB 1.083 31.303 30.300 -0.133 0.000 1.177 61 R HN 0.761 nan 8.270 nan 0.000 0.451 62 C N 5.257 124.494 119.300 -0.104 0.000 2.386 62 C HA 0.363 4.830 4.460 0.011 0.000 0.318 62 C C 0.558 175.558 174.990 0.015 0.000 1.128 62 C CA -0.661 58.351 59.018 -0.011 0.000 1.438 62 C CB 0.515 28.263 27.740 0.013 0.000 1.987 62 C HN 0.908 nan 8.230 nan 0.000 0.426 63 D N 2.373 122.780 120.400 0.011 0.000 2.234 63 D HA 0.069 4.715 4.640 0.011 0.000 0.205 63 D C 0.685 176.991 176.300 0.009 0.000 0.962 63 D CA 1.139 55.144 54.000 0.009 0.000 0.855 63 D CB 0.272 41.074 40.800 0.002 0.000 0.951 63 D HN 0.645 nan 8.370 nan 0.000 0.500 64 R N 0.154 120.657 120.500 0.006 0.000 2.561 64 R HA 0.238 4.584 4.340 0.011 0.000 0.266 64 R C -0.882 175.411 176.300 -0.011 0.000 1.091 64 R CA -0.819 55.281 56.100 0.001 0.000 0.927 64 R CB 1.337 31.636 30.300 -0.000 0.000 1.240 64 R HN -0.157 nan 8.270 nan 0.000 0.449 65 N N 1.388 120.082 118.700 -0.011 0.000 2.273 65 N HA 0.181 4.928 4.740 0.011 0.000 0.227 65 N C -0.618 174.871 175.510 -0.035 0.000 1.292 65 N CA 0.431 53.467 53.050 -0.024 0.000 0.875 65 N CB 0.434 38.913 38.487 -0.013 0.000 1.105 65 N HN 0.402 nan 8.380 nan 0.000 0.434 66 L N -0.599 120.592 121.223 -0.054 0.000 2.612 66 L HA 0.580 4.927 4.340 0.011 0.000 0.256 66 L C -1.750 175.091 176.870 -0.048 0.000 0.949 66 L CA -0.645 54.159 54.840 -0.059 0.000 0.867 66 L CB 1.640 43.636 42.059 -0.104 0.000 1.417 66 L HN 0.600 nan 8.230 nan 0.000 0.414 67 A N 5.027 127.836 122.820 -0.018 0.000 2.569 67 A HA 0.681 5.008 4.320 0.011 0.000 0.282 67 A C -1.096 176.512 177.584 0.040 0.000 1.165 67 A CA -0.407 51.639 52.037 0.014 0.000 0.747 67 A CB 1.038 20.045 19.000 0.012 0.000 1.215 67 A HN 0.639 nan 8.150 nan 0.000 0.431 68 M N 2.330 121.980 119.600 0.083 0.000 2.149 68 M HA 0.441 4.928 4.480 0.011 0.000 0.342 68 M C 0.625 177.009 176.300 0.140 0.000 1.068 68 M CA -0.316 55.031 55.300 0.079 0.000 0.991 68 M CB 1.995 34.613 32.600 0.031 0.000 1.596 68 M HN 0.734 nan 8.290 nan 0.000 0.439 69 G N 2.718 111.575 108.800 0.095 0.000 2.333 69 G HA2 0.531 4.497 3.960 0.011 0.000 0.290 69 G HA3 0.531 4.497 3.960 0.011 0.000 0.290 69 G C -0.857 174.108 174.900 0.110 0.000 1.150 69 G CA -0.303 44.862 45.100 0.107 0.000 0.895 69 G HN 0.538 nan 8.290 nan 0.000 0.444 70 V N 3.567 123.583 119.914 0.171 0.000 2.577 70 V HA 0.243 4.369 4.120 0.011 0.000 0.303 70 V C -0.283 175.899 176.094 0.147 0.000 1.042 70 V CA -1.371 61.017 62.300 0.147 0.000 0.872 70 V CB 1.934 33.862 31.823 0.175 0.000 0.998 70 V HN 0.781 nan 8.190 nan 0.000 0.423 71 N N 4.590 123.346 118.700 0.093 0.000 2.406 71 N HA 0.172 4.919 4.740 0.011 0.000 0.265 71 N C 0.926 176.497 175.510 0.102 0.000 1.203 71 N CA 0.116 53.216 53.050 0.085 0.000 0.945 71 N CB 0.941 39.461 38.487 0.055 0.000 1.165 71 N HN 0.697 nan 8.380 nan 0.000 0.485 72 L N 2.354 123.655 121.223 0.130 0.000 2.093 72 L HA -0.135 4.211 4.340 0.011 0.000 0.208 72 L C 1.930 178.860 176.870 0.101 0.000 1.085 72 L CA 1.001 55.934 54.840 0.155 0.000 0.755 72 L CB -0.536 41.618 42.059 0.158 0.000 0.904 72 L HN 0.465 nan 8.230 nan 0.000 0.435 73 T N -0.948 113.649 114.554 0.072 0.000 2.803 73 T HA -0.148 4.209 4.350 0.011 0.000 0.269 73 T C 2.150 176.874 174.700 0.041 0.000 1.052 73 T CA 1.577 63.708 62.100 0.050 0.000 1.136 73 T CB -0.013 68.877 68.868 0.037 0.000 0.864 73 T HN 0.262 nan 8.240 nan 0.000 0.467 74 S N 0.449 116.173 115.700 0.041 0.000 2.406 74 S HA 0.173 4.650 4.470 0.011 0.000 0.224 74 S C 1.964 176.575 174.600 0.018 0.000 1.030 74 S CA 0.467 58.681 58.200 0.024 0.000 0.958 74 S CB -0.222 62.991 63.200 0.022 0.000 0.811 74 S HN 0.408 nan 8.310 nan 0.000 0.489 75 M N 1.337 120.958 119.600 0.035 0.000 2.067 75 M HA -0.132 4.354 4.480 0.011 0.000 0.260 75 M C 2.389 178.714 176.300 0.042 0.000 1.069 75 M CA 1.758 57.076 55.300 0.030 0.000 1.117 75 M CB -0.362 32.260 32.600 0.037 0.000 1.334 75 M HN 0.401 nan 8.290 nan 0.000 0.407 76 S N 0.331 116.065 115.700 0.058 0.000 2.359 76 S HA -0.262 4.214 4.470 0.011 0.000 0.224 76 S C 1.994 176.601 174.600 0.011 0.000 1.035 76 S CA 2.007 60.233 58.200 0.044 0.000 1.018 76 S CB -0.573 62.658 63.200 0.053 0.000 0.876 76 S HN 0.555 nan 8.310 nan 0.000 0.448 77 K N 0.128 120.531 120.400 0.005 0.000 2.218 77 K HA -0.084 4.243 4.320 0.011 0.000 0.205 77 K C 1.940 178.507 176.600 -0.055 0.000 1.046 77 K CA 1.677 57.953 56.287 -0.019 0.000 0.933 77 K CB -0.249 32.243 32.500 -0.012 0.000 0.728 77 K HN 0.564 nan 8.250 nan 0.000 0.454 78 I N 0.315 120.852 120.570 -0.056 0.000 2.703 78 I HA -0.158 4.018 4.170 0.011 0.000 0.259 78 I C 1.823 177.936 176.117 -0.007 0.000 1.151 78 I CA 0.320 61.544 61.300 -0.126 0.000 1.470 78 I CB 0.087 38.016 38.000 -0.119 0.000 1.112 78 I HN 0.110 nan 8.210 nan 0.000 0.437 79 L N 0.616 121.861 121.223 0.038 0.000 2.456 79 L HA -0.152 4.195 4.340 0.011 0.000 0.224 79 L C 2.137 178.908 176.870 -0.164 0.000 1.148 79 L CA 1.007 55.825 54.840 -0.036 0.000 0.825 79 L CB -0.363 41.692 42.059 -0.007 0.000 0.937 79 L HN 0.164 nan 8.230 nan 0.000 0.450 80 K N -0.794 119.547 120.400 -0.098 0.000 2.288 80 K HA -0.061 4.265 4.320 0.011 0.000 0.201 80 K C 1.674 178.211 176.600 -0.105 0.000 1.048 80 K CA 0.681 56.912 56.287 -0.093 0.000 0.956 80 K CB -0.030 32.438 32.500 -0.053 0.000 0.746 80 K HN 0.358 nan 8.250 nan 0.000 0.461 81 C N 0.923 120.160 119.300 -0.105 0.000 2.573 81 C HA 0.323 4.789 4.460 0.011 0.000 0.273 81 C C 0.915 175.853 174.990 -0.087 0.000 1.346 81 C CA -0.976 58.030 59.018 -0.019 0.000 1.702 81 C CB -1.450 26.298 27.740 0.013 0.000 1.751 81 C HN 0.274 nan 8.230 nan 0.000 0.583 82 A N 0.742 123.238 122.820 -0.539 0.000 2.305 82 A HA 0.649 4.975 4.320 0.011 0.000 0.322 82 A C 0.611 177.986 177.584 -0.348 0.000 1.187 82 A CA 0.073 51.603 52.037 -0.844 0.000 0.825 82 A CB 0.265 18.335 19.000 -1.550 0.000 1.164 82 A HN 0.455 nan 8.150 nan 0.000 0.498 83 G N 0.534 109.214 108.800 -0.199 0.000 2.594 83 G HA2 0.220 4.186 3.960 0.011 0.000 0.243 83 G HA3 0.220 4.186 3.960 0.011 0.000 0.243 83 G C 0.478 175.304 174.900 -0.123 0.000 1.229 83 G CA -0.192 44.838 45.100 -0.116 0.000 0.843 83 G HN 0.878 nan 8.290 nan 0.000 0.578 84 N N -0.719 117.932 118.700 -0.083 0.000 2.364 84 N HA -0.099 4.648 4.740 0.011 0.000 0.183 84 N C 1.358 176.836 175.510 -0.053 0.000 1.022 84 N CA 0.819 53.828 53.050 -0.068 0.000 0.883 84 N CB 0.207 38.666 38.487 -0.047 0.000 0.965 84 N HN 0.483 nan 8.380 nan 0.000 0.438 85 E N 0.471 120.645 120.200 -0.042 0.000 2.499 85 E HA 0.089 4.446 4.350 0.011 0.000 0.199 85 E C -1.167 175.422 176.600 -0.018 0.000 1.016 85 E CA -0.213 56.171 56.400 -0.026 0.000 0.933 85 E CB 0.087 29.778 29.700 -0.015 0.000 1.050 85 E HN 0.142 nan 8.360 nan 0.000 0.462 86 D N 0.138 120.518 120.400 -0.034 0.000 2.414 86 D HA 0.086 4.733 4.640 0.011 0.000 0.242 86 D C 0.232 176.543 176.300 0.019 0.000 1.129 86 D CA 0.088 54.085 54.000 -0.005 0.000 0.885 86 D CB 0.785 41.565 40.800 -0.034 0.000 1.198 86 D HN 0.178 nan 8.370 nan 0.000 0.437 87 I N 2.745 123.348 120.570 0.056 0.000 2.416 87 I HA 0.137 4.313 4.170 0.011 0.000 0.288 87 I C 0.354 176.551 176.117 0.134 0.000 1.051 87 I CA -0.096 61.248 61.300 0.073 0.000 1.375 87 I CB 0.419 38.458 38.000 0.064 0.000 1.407 87 I HN 0.059 nan 8.210 nan 0.000 0.516 88 I N 5.857 126.515 120.570 0.147 0.000 2.378 88 I HA 0.314 4.491 4.170 0.011 0.000 0.291 88 I C -0.275 175.949 176.117 0.178 0.000 0.992 88 I CA -0.324 61.119 61.300 0.237 0.000 1.154 88 I CB 1.801 39.952 38.000 0.253 0.000 1.315 88 I HN 0.478 nan 8.210 nan 0.000 0.448 89 T N 7.148 121.783 114.554 0.134 0.000 2.809 89 T HA 0.542 4.898 4.350 0.011 0.000 0.284 89 T C -0.177 174.509 174.700 -0.022 0.000 0.992 89 T CA -0.491 61.633 62.100 0.041 0.000 0.957 89 T CB 1.108 69.969 68.868 -0.012 0.000 0.942 89 T HN 0.269 nan 8.240 nan 0.000 0.439 90 L N 3.942 125.123 121.223 -0.070 0.000 2.334 90 L HA 0.672 5.019 4.340 0.011 0.000 0.277 90 L C 0.511 177.153 176.870 -0.380 0.000 1.075 90 L CA -0.772 53.979 54.840 -0.148 0.000 0.804 90 L CB 0.768 42.819 42.059 -0.013 0.000 1.174 90 L HN 0.389 nan 8.230 nan 0.000 0.438 91 R N 2.148 122.497 120.500 -0.252 0.000 2.533 91 R HA 0.766 5.112 4.340 0.011 0.000 0.288 91 R C -1.237 175.016 176.300 -0.078 0.000 1.039 91 R CA -0.621 55.326 56.100 -0.254 0.000 0.909 91 R CB 2.192 32.380 30.300 -0.187 0.000 1.195 91 R HN 0.750 nan 8.270 nan 0.000 0.438 92 A N 1.939 124.771 122.820 0.020 0.000 2.386 92 A HA 0.782 5.108 4.320 0.011 0.000 0.308 92 A C -0.954 176.650 177.584 0.033 0.000 1.128 92 A CA -0.446 51.635 52.037 0.073 0.000 0.789 92 A CB 2.006 21.109 19.000 0.171 0.000 1.325 92 A HN 0.672 nan 8.150 nan 0.000 0.437 98 T N -0.334 114.216 114.554 -0.007 0.000 2.906 98 T HA 0.656 5.012 4.350 0.011 0.000 0.295 98 T C -0.988 173.702 174.700 -0.018 0.000 1.061 98 T CA -0.847 61.245 62.100 -0.013 0.000 1.000 98 T CB 2.400 71.259 68.868 -0.015 0.000 1.103 98 T HN 0.090 nan 8.240 nan 0.000 0.486 99 L N 1.778 122.983 121.223 -0.030 0.000 2.317 99 L HA 0.848 5.195 4.340 0.011 0.000 0.281 99 L C -0.366 176.474 176.870 -0.049 0.000 1.024 99 L CA -0.888 53.928 54.840 -0.040 0.000 0.810 99 L CB 1.004 43.016 42.059 -0.078 0.000 1.240 99 L HN 1.081 nan 8.230 nan 0.000 0.427 100 A N 5.606 128.390 122.820 -0.059 0.000 2.304 100 A HA 0.779 5.105 4.320 0.011 0.000 0.323 100 A C -1.385 176.135 177.584 -0.105 0.000 1.195 100 A CA -0.444 51.543 52.037 -0.084 0.000 0.826 100 A CB 0.572 19.516 19.000 -0.093 0.000 1.184 100 A HN 0.614 nan 8.150 nan 0.000 0.496 101 L N 3.028 124.167 121.223 -0.140 0.000 2.343 101 L HA 0.490 4.837 4.340 0.011 0.000 0.278 101 L C -0.524 176.111 176.870 -0.391 0.000 0.996 101 L CA -0.305 54.420 54.840 -0.191 0.000 0.831 101 L CB 1.767 43.732 42.059 -0.156 0.000 1.232 101 L HN 0.388 nan 8.230 nan 0.000 0.413 102 V N 3.712 123.474 119.914 -0.253 0.000 2.370 102 V HA 0.471 4.598 4.120 0.011 0.000 0.283 102 V C -0.590 175.483 176.094 -0.035 0.000 1.023 102 V CA -0.412 61.748 62.300 -0.233 0.000 0.857 102 V CB 1.247 33.000 31.823 -0.116 0.000 0.985 102 V HN 0.331 nan 8.190 nan 0.000 0.443 103 F N 2.889 122.876 119.950 0.061 0.000 2.411 103 F HA 0.559 5.093 4.527 0.011 0.000 0.352 103 F C 0.359 176.181 175.800 0.036 0.000 1.123 103 F CA -1.461 56.577 58.000 0.064 0.000 1.044 103 F CB 1.275 40.340 39.000 0.109 0.000 1.135 103 F HN 0.485 nan 8.300 nan 0.000 0.461 104 E N 1.958 122.290 120.200 0.220 0.000 2.185 104 E HA 0.674 5.030 4.350 0.011 0.000 0.261 104 E C -1.029 175.624 176.600 0.089 0.000 0.879 104 E CA -0.779 55.690 56.400 0.115 0.000 0.756 104 E CB 1.447 31.193 29.700 0.076 0.000 1.152 104 E HN 0.724 nan 8.360 nan 0.000 0.416 105 A N 5.798 128.660 122.820 0.071 0.000 2.409 105 A HA 0.287 4.614 4.320 0.011 0.000 0.267 105 A C -1.771 175.833 177.584 0.034 0.000 1.127 105 A CA -1.205 50.860 52.037 0.047 0.000 0.795 105 A CB 0.169 19.194 19.000 0.041 0.000 1.061 105 A HN 0.581 nan 8.150 nan 0.000 0.502 106 P HA -0.297 nan 4.420 nan 0.000 0.217 106 P C 1.155 178.466 177.300 0.018 0.000 1.162 106 P CA 2.138 65.251 63.100 0.022 0.000 0.901 106 P CB -0.203 31.506 31.700 0.015 0.000 0.793 107 N N -0.179 118.531 118.700 0.016 0.000 2.242 107 N HA -0.258 4.489 4.740 0.011 0.000 0.191 107 N C 0.722 176.240 175.510 0.013 0.000 1.005 107 N CA 1.642 54.700 53.050 0.013 0.000 0.877 107 N CB -1.302 37.192 38.487 0.012 0.000 0.983 107 N HN 0.282 nan 8.380 nan 0.000 0.439 108 Q N -2.355 117.455 119.800 0.017 0.000 2.464 108 Q HA -0.214 4.133 4.340 0.011 0.000 0.246 108 Q C 0.079 176.086 176.000 0.012 0.000 0.763 108 Q CA 1.155 56.967 55.803 0.015 0.000 1.233 108 Q CB -1.912 26.832 28.738 0.010 0.000 1.361 108 Q HN 0.691 nan 8.270 nan 0.000 0.699 109 E N 0.814 121.022 120.200 0.013 0.000 2.318 109 E HA 0.050 4.407 4.350 0.011 0.000 0.193 109 E C 0.545 177.153 176.600 0.013 0.000 0.998 109 E CA 0.494 56.900 56.400 0.011 0.000 0.859 109 E CB 0.349 30.056 29.700 0.011 0.000 0.812 109 E HN 0.111 nan 8.360 nan 0.000 0.492 110 K N 1.151 121.564 120.400 0.021 0.000 2.463 110 K HA 0.373 4.700 4.320 0.011 0.000 0.255 110 K C -1.627 174.994 176.600 0.036 0.000 0.942 110 K CA -0.374 55.930 56.287 0.028 0.000 0.814 110 K CB 1.734 34.258 32.500 0.040 0.000 1.122 110 K HN -0.198 nan 8.250 nan 0.000 0.425 111 V N 2.529 122.455 119.914 0.019 0.000 2.709 111 V HA 0.441 4.568 4.120 0.011 0.000 0.308 111 V C -0.851 175.232 176.094 -0.018 0.000 1.062 111 V CA -0.784 61.525 62.300 0.014 0.000 0.901 111 V CB 2.103 33.918 31.823 -0.013 0.000 1.003 111 V HN 0.823 nan 8.190 nan 0.000 0.425 112 S N 2.429 118.119 115.700 -0.016 0.000 2.500 112 S HA 0.591 5.068 4.470 0.011 0.000 0.301 112 S C -1.146 173.267 174.600 -0.311 0.000 1.092 112 S CA -0.619 57.505 58.200 -0.127 0.000 1.030 112 S CB 1.864 65.124 63.200 0.101 0.000 1.031 112 S HN 0.861 nan 8.310 nan 0.000 0.483 113 D N 1.271 121.364 120.400 -0.511 0.000 2.471 113 D HA 0.471 5.118 4.640 0.011 0.000 0.245 113 D C -1.615 174.259 176.300 -0.711 0.000 1.116 113 D CA -0.163 53.544 54.000 -0.489 0.000 0.853 113 D CB 0.502 41.118 40.800 -0.306 0.000 1.123 113 D HN 0.356 nan 8.370 nan 0.000 0.540 114 Y N 1.593 121.705 120.300 -0.314 0.000 2.446 114 Y HA 0.465 5.021 4.550 0.011 0.000 0.338 114 Y C 0.204 176.004 175.900 -0.167 0.000 1.055 114 Y CA -0.919 57.050 58.100 -0.218 0.000 1.101 114 Y CB 1.626 39.948 38.460 -0.231 0.000 1.221 114 Y HN 0.144 nan 8.280 nan 0.000 0.460 115 E N 3.457 123.682 120.200 0.042 0.000 2.145 115 E HA 0.274 4.631 4.350 0.011 0.000 0.262 115 E C -1.020 175.593 176.600 0.022 0.000 0.883 115 E CA -0.451 55.950 56.400 0.001 0.000 0.748 115 E CB 1.949 31.636 29.700 -0.020 0.000 1.140 115 E HN 0.659 nan 8.360 nan 0.000 0.417 116 M N 2.566 122.166 119.600 0.002 0.000 2.080 116 M HA 0.199 4.686 4.480 0.011 0.000 0.350 116 M C -0.155 176.140 176.300 -0.007 0.000 1.173 116 M CA -0.481 54.818 55.300 -0.002 0.000 1.052 116 M CB 0.651 33.238 32.600 -0.023 0.000 1.577 116 M HN 0.122 nan 8.290 nan 0.000 0.455 117 K N 4.385 124.786 120.400 0.002 0.000 2.447 117 K HA 0.168 4.495 4.320 0.011 0.000 0.281 117 K C -0.402 176.199 176.600 0.002 0.000 1.031 117 K CA 0.080 56.368 56.287 0.002 0.000 1.019 117 K CB 0.473 32.977 32.500 0.007 0.000 0.918 117 K HN 0.650 nan 8.250 nan 0.000 0.476 118 L N 2.760 123.983 121.223 0.001 0.000 2.482 118 L HA 0.385 4.731 4.340 0.011 0.000 0.242 118 L C 0.313 177.194 176.870 0.017 0.000 1.210 118 L CA -0.343 54.501 54.840 0.007 0.000 0.819 118 L CB 0.512 42.574 42.059 0.005 0.000 1.203 118 L HN 0.641 nan 8.230 nan 0.000 0.495 119 M N 0.987 120.603 119.600 0.027 0.000 2.326 119 M HA 0.294 4.780 4.480 0.011 0.000 0.292 119 M C -1.671 174.649 176.300 0.033 0.000 1.081 119 M CA -0.742 54.576 55.300 0.031 0.000 0.919 119 M CB 1.984 34.607 32.600 0.038 0.000 1.634 119 M HN 0.372 nan 8.290 nan 0.000 0.451 120 D N 4.485 124.901 120.400 0.027 0.000 2.351 120 D HA 0.435 5.081 4.640 0.011 0.000 0.251 120 D C -1.615 174.703 176.300 0.030 0.000 1.137 120 D CA 0.232 54.248 54.000 0.026 0.000 0.879 120 D CB 0.957 41.769 40.800 0.020 0.000 1.181 120 D HN 0.763 nan 8.370 nan 0.000 0.448 121 L N 4.019 125.261 121.223 0.032 0.000 2.541 121 L HA 0.223 4.570 4.340 0.011 0.000 0.266 121 L C -1.254 175.634 176.870 0.029 0.000 0.966 121 L CA -0.609 54.252 54.840 0.035 0.000 0.871 121 L CB 1.813 43.900 42.059 0.047 0.000 1.232 121 L HN 0.334 nan 8.230 nan 0.000 0.408 122 D N 4.438 124.854 120.400 0.026 0.000 2.456 122 D HA 0.281 4.928 4.640 0.011 0.000 0.219 122 D C -0.237 176.075 176.300 0.019 0.000 1.126 122 D CA -0.042 53.970 54.000 0.020 0.000 0.890 122 D CB 1.305 42.116 40.800 0.018 0.000 1.025 122 D HN 0.163 nan 8.370 nan 0.000 0.511 123 V N 3.044 122.966 119.914 0.014 0.000 3.503 123 V HA 0.419 4.545 4.120 0.011 0.000 0.294 123 V C -0.138 175.954 176.094 -0.002 0.000 1.102 123 V CA -0.540 61.763 62.300 0.005 0.000 0.979 123 V CB 1.608 33.431 31.823 -0.001 0.000 1.240 123 V HN 0.438 nan 8.190 nan 0.000 0.444 124 E N 0.200 120.392 120.200 -0.015 0.000 2.432 124 E HA 0.276 4.632 4.350 0.011 0.000 0.272 124 E C -1.256 175.324 176.600 -0.034 0.000 0.937 124 E CA -0.610 55.778 56.400 -0.019 0.000 0.812 124 E CB 1.208 30.900 29.700 -0.014 0.000 1.377 124 E HN 0.402 nan 8.360 nan 0.000 0.399 125 Q N 1.873 121.653 119.800 -0.033 0.000 2.748 125 Q HA -0.073 4.273 4.340 0.011 0.000 0.385 125 Q C -0.529 175.441 176.000 -0.051 0.000 1.156 125 Q CA 1.085 56.862 55.803 -0.043 0.000 1.143 125 Q CB 0.287 29.004 28.738 -0.034 0.000 1.138 125 Q HN 0.534 nan 8.270 nan 0.000 0.445 126 L N 0.708 121.891 121.223 -0.067 0.000 2.354 126 L HA 0.660 5.006 4.340 0.011 0.000 0.269 126 L C 0.671 177.492 176.870 -0.082 0.000 1.005 126 L CA -1.014 53.780 54.840 -0.077 0.000 0.819 126 L CB 2.145 44.142 42.059 -0.103 0.000 1.311 126 L HN 0.626 nan 8.230 nan 0.000 0.423 127 G N 1.681 110.434 108.800 -0.078 0.000 2.348 127 G HA2 0.665 4.632 3.960 0.011 0.000 0.312 127 G HA3 0.665 4.632 3.960 0.011 0.000 0.312 127 G C -0.653 174.184 174.900 -0.104 0.000 1.126 127 G CA -0.336 44.718 45.100 -0.075 0.000 0.865 127 G HN 0.480 nan 8.290 nan 0.000 0.474 128 I N 3.272 123.778 120.570 -0.107 0.000 2.503 128 I HA 0.196 4.373 4.170 0.011 0.000 0.277 128 I C -1.849 174.221 176.117 -0.079 0.000 1.078 128 I CA -1.373 59.840 61.300 -0.145 0.000 1.184 128 I CB 1.218 39.090 38.000 -0.215 0.000 1.353 128 I HN 0.265 nan 8.210 nan 0.000 0.490 129 P HA -0.071 nan 4.420 nan 0.000 0.265 129 P C -0.224 177.059 177.300 -0.027 0.000 1.167 129 P CA 0.169 63.242 63.100 -0.044 0.000 0.760 129 P CB 0.438 32.109 31.700 -0.050 0.000 0.783 130 E N 1.817 122.002 120.200 -0.026 0.000 2.406 130 E HA 0.022 4.378 4.350 0.011 0.000 0.258 130 E C 0.014 176.578 176.600 -0.061 0.000 1.043 130 E CA 0.165 56.552 56.400 -0.022 0.000 0.929 130 E CB 0.226 29.914 29.700 -0.021 0.000 0.969 130 E HN 0.247 nan 8.360 nan 0.000 0.462 131 Q N 3.018 122.768 119.800 -0.083 0.000 2.321 131 Q HA 0.229 4.575 4.340 0.011 0.000 0.270 131 Q C -1.418 174.332 176.000 -0.418 0.000 1.032 131 Q CA -0.637 55.002 55.803 -0.273 0.000 0.784 131 Q CB 1.542 30.082 28.738 -0.330 0.000 1.264 131 Q HN 0.425 nan 8.270 nan 0.000 0.448 132 E N 2.375 122.336 120.200 -0.398 0.000 2.214 132 E HA 0.454 4.810 4.350 0.011 0.000 0.274 132 E C -1.507 174.824 176.600 -0.448 0.000 0.977 132 E CA -0.423 55.806 56.400 -0.284 0.000 0.827 132 E CB 0.783 30.422 29.700 -0.101 0.000 1.130 132 E HN 0.591 nan 8.360 nan 0.000 0.394 133 Y N 1.842 122.140 120.300 -0.004 0.000 2.376 133 Y HA 0.209 4.766 4.550 0.011 0.000 0.340 133 Y C 1.196 177.091 175.900 -0.008 0.000 0.965 133 Y CA -0.624 57.474 58.100 -0.003 0.000 1.078 133 Y CB 2.265 40.718 38.460 -0.012 0.000 1.193 133 Y HN 0.573 nan 8.280 nan 0.000 0.452 134 S N 0.282 116.061 115.700 0.132 0.000 2.402 134 S HA -0.171 4.305 4.470 0.011 0.000 0.233 134 S C 0.392 175.033 174.600 0.069 0.000 1.030 134 S CA 0.919 59.164 58.200 0.076 0.000 1.003 134 S CB -0.121 63.114 63.200 0.058 0.000 0.813 134 S HN 0.627 nan 8.310 nan 0.000 0.477 135 c N 1.798 120.450 118.600 0.087 0.000 2.432 135 c HA 0.668 5.245 4.570 0.011 0.000 0.334 135 c C -0.647 173.437 174.090 -0.010 0.000 1.155 135 c CA -0.666 55.680 56.329 0.028 0.000 1.335 135 c CB 0.616 43.134 42.510 0.013 0.000 1.964 135 c HN 0.202 nan 8.230 nan 0.000 0.444 136 V N 5.766 125.659 119.914 -0.035 0.000 2.540 136 V HA 0.674 4.801 4.120 0.011 0.000 0.302 136 V C -0.506 175.538 176.094 -0.084 0.000 1.035 136 V CA -0.490 61.755 62.300 -0.092 0.000 0.873 136 V CB 1.922 33.696 31.823 -0.083 0.000 0.992 136 V HN 0.591 nan 8.190 nan 0.000 0.428 137 V N 4.713 124.557 119.914 -0.117 0.000 2.525 137 V HA 0.468 4.594 4.120 0.011 0.000 0.299 137 V C -0.187 175.832 176.094 -0.124 0.000 1.034 137 V CA -0.792 61.452 62.300 -0.094 0.000 0.863 137 V CB 1.886 33.661 31.823 -0.081 0.000 0.999 137 V HN 0.835 nan 8.190 nan 0.000 0.423 138 K N 6.970 127.316 120.400 -0.090 0.000 2.206 138 K HA 0.854 5.180 4.320 0.011 0.000 0.264 138 K C -0.739 175.823 176.600 -0.064 0.000 0.967 138 K CA -0.488 55.741 56.287 -0.097 0.000 0.844 138 K CB 1.542 33.996 32.500 -0.075 0.000 1.099 138 K HN 0.858 nan 8.250 nan 0.000 0.441 139 M N 1.716 121.273 119.600 -0.072 0.000 2.721 139 M HA 0.492 4.979 4.480 0.011 0.000 0.271 139 M C -2.929 173.365 176.300 -0.011 0.000 1.259 139 M CA -2.203 53.081 55.300 -0.027 0.000 0.835 139 M CB 2.217 34.815 32.600 -0.005 0.000 1.689 139 M HN 0.150 nan 8.290 nan 0.000 0.470 140 P HA 0.168 nan 4.420 nan 0.000 0.271 140 P C 0.367 177.716 177.300 0.082 0.000 1.220 140 P CA 0.014 63.138 63.100 0.040 0.000 0.768 140 P CB 0.949 32.670 31.700 0.034 0.000 0.848 141 S N 2.792 118.560 115.700 0.113 0.000 2.365 141 S HA -0.201 4.275 4.470 0.011 0.000 0.225 141 S C 2.232 176.937 174.600 0.174 0.000 1.039 141 S CA 1.569 59.894 58.200 0.208 0.000 1.033 141 S CB -1.876 61.490 63.200 0.278 0.000 0.887 141 S HN 0.538 nan 8.310 nan 0.000 0.447 142 G N 1.271 110.130 108.800 0.098 0.000 2.442 142 G HA2 -0.226 3.741 3.960 0.011 0.000 0.219 142 G HA3 -0.226 3.741 3.960 0.011 0.000 0.219 142 G C 1.336 176.251 174.900 0.025 0.000 1.141 142 G CA 0.927 46.056 45.100 0.049 0.000 0.763 142 G HN 0.676 nan 8.290 nan 0.000 0.554 143 E N -0.563 119.662 120.200 0.041 0.000 2.031 143 E HA -0.146 4.210 4.350 0.011 0.000 0.193 143 E C 2.087 178.688 176.600 0.002 0.000 0.994 143 E CA 0.802 57.210 56.400 0.013 0.000 0.800 143 E CB -0.267 29.448 29.700 0.025 0.000 0.752 143 E HN 0.363 nan 8.360 nan 0.000 0.447 144 F N 1.178 121.064 119.950 -0.107 0.000 2.171 144 F HA -0.096 4.436 4.527 0.008 0.000 0.300 144 F C 1.970 177.686 175.800 -0.141 0.000 1.090 144 F CA 1.447 59.349 58.000 -0.163 0.000 1.293 144 F CB -0.585 38.356 39.000 -0.097 0.000 1.013 144 F HN 0.072 nan 8.300 nan 0.000 0.486 145 A N 0.293 123.000 122.820 -0.187 0.000 1.933 145 A HA -0.186 4.141 4.320 0.011 0.000 0.218 145 A C 2.228 179.633 177.584 -0.299 0.000 1.175 145 A CA 1.707 53.566 52.037 -0.298 0.000 0.628 145 A CB -0.704 18.227 19.000 -0.115 0.000 0.814 145 A HN 0.361 nan 8.150 nan 0.000 0.444 146 R N 0.241 120.619 120.500 -0.204 0.000 2.066 146 R HA 0.009 4.356 4.340 0.011 0.000 0.232 146 R C 1.761 177.918 176.300 -0.238 0.000 1.131 146 R CA 1.695 57.688 56.100 -0.179 0.000 0.955 146 R CB -0.910 29.325 30.300 -0.108 0.000 0.851 146 R HN 0.543 nan 8.270 nan 0.000 0.432 147 I N -0.325 120.070 120.570 -0.291 0.000 2.118 147 I HA -0.435 3.742 4.170 0.011 0.000 0.241 147 I C 2.275 178.174 176.117 -0.362 0.000 1.070 147 I CA 1.675 62.772 61.300 -0.339 0.000 1.327 147 I CB -0.295 37.398 38.000 -0.512 0.000 1.034 147 I HN 0.238 nan 8.210 nan 0.000 0.405 148 C N -0.043 118.958 119.300 -0.499 0.000 2.432 148 C HA -0.177 4.290 4.460 0.011 0.000 0.277 148 C C 2.939 177.701 174.990 -0.379 0.000 1.249 148 C CA 0.935 59.681 59.018 -0.454 0.000 1.725 148 C CB -1.214 26.152 27.740 -0.623 0.000 2.028 148 C HN 0.460 nan 8.230 nan 0.000 0.477 149 R N 0.794 121.071 120.500 -0.372 0.000 2.105 149 R HA -0.150 4.196 4.340 0.011 0.000 0.239 149 R C 1.550 177.546 176.300 -0.505 0.000 1.135 149 R CA 1.989 57.860 56.100 -0.382 0.000 0.967 149 R CB -0.294 29.844 30.300 -0.269 0.000 0.861 149 R HN 0.513 nan 8.270 nan 0.000 0.442 150 D N 0.330 120.527 120.400 -0.339 0.000 2.120 150 D HA -0.090 4.557 4.640 0.011 0.000 0.202 150 D C 1.957 178.124 176.300 -0.221 0.000 0.972 150 D CA 0.897 54.745 54.000 -0.252 0.000 0.837 150 D CB -0.180 40.551 40.800 -0.117 0.000 0.989 150 D HN 0.230 nan 8.370 nan 0.000 0.469 151 L N 1.209 122.323 121.223 -0.182 0.000 2.265 151 L HA -0.130 4.217 4.340 0.011 0.000 0.215 151 L C 2.201 178.992 176.870 -0.131 0.000 1.117 151 L CA 1.102 55.877 54.840 -0.108 0.000 0.782 151 L CB -0.455 41.563 42.059 -0.068 0.000 0.914 151 L HN 0.072 nan 8.230 nan 0.000 0.441 152 S N -2.175 113.376 115.700 -0.248 0.000 2.607 152 S HA -0.093 4.384 4.470 0.011 0.000 0.224 152 S C 1.562 176.064 174.600 -0.164 0.000 0.969 152 S CA 0.178 58.242 58.200 -0.226 0.000 0.927 152 S CB -0.330 62.700 63.200 -0.284 0.000 0.772 152 S HN 0.451 nan 8.310 nan 0.000 0.533 153 H N 0.463 119.493 119.070 -0.067 0.000 2.563 153 H HA 0.411 4.972 4.556 0.009 0.000 0.264 153 H C 1.556 176.861 175.328 -0.038 0.000 0.957 153 H CA 0.267 56.284 56.048 -0.053 0.000 1.173 153 H CB 0.025 29.757 29.762 -0.050 0.000 1.420 153 H HN 0.475 nan 8.280 nan 0.000 0.551 154 I N -0.879 119.727 120.570 0.061 0.000 2.729 154 I HA 0.189 4.366 4.170 0.011 0.000 0.256 154 I C 1.318 177.444 176.117 0.015 0.000 1.115 154 I CA 0.682 62.001 61.300 0.032 0.000 1.446 154 I CB 0.515 38.526 38.000 0.019 0.000 1.176 154 I HN 0.147 nan 8.210 nan 0.000 0.446 155 G N 0.067 108.866 108.800 -0.001 0.000 2.721 155 G HA2 0.271 4.238 3.960 0.011 0.000 0.296 155 G HA3 0.271 4.238 3.960 0.011 0.000 0.296 155 G C -1.095 173.795 174.900 -0.017 0.000 1.383 155 G CA 0.012 45.111 45.100 -0.002 0.000 0.788 155 G HN 0.155 nan 8.290 nan 0.000 0.500 156 D N -1.211 119.183 120.400 -0.009 0.000 2.367 156 D HA 0.441 5.088 4.640 0.011 0.000 0.207 156 D C 0.889 177.191 176.300 0.003 0.000 1.034 156 D CA 0.685 54.675 54.000 -0.016 0.000 0.861 156 D CB 0.626 41.422 40.800 -0.007 0.000 0.943 156 D HN 0.620 nan 8.370 nan 0.000 0.515 157 A N 0.331 123.162 122.820 0.018 0.000 2.371 157 A HA 0.627 4.954 4.320 0.011 0.000 0.311 157 A C -1.143 176.477 177.584 0.060 0.000 1.068 157 A CA -0.871 51.193 52.037 0.045 0.000 0.744 157 A CB 2.144 21.164 19.000 0.033 0.000 1.239 157 A HN 0.133 nan 8.150 nan 0.000 0.435 158 V N 3.600 123.580 119.914 0.111 0.000 2.435 158 V HA 0.621 4.748 4.120 0.011 0.000 0.290 158 V C -0.694 175.488 176.094 0.147 0.000 1.030 158 V CA -0.389 61.999 62.300 0.147 0.000 0.881 158 V CB 1.600 33.551 31.823 0.214 0.000 0.983 158 V HN 0.713 nan 8.190 nan 0.000 0.445 159 V N 8.294 128.266 119.914 0.097 0.000 2.383 159 V HA 0.446 4.573 4.120 0.011 0.000 0.275 159 V C 0.179 176.305 176.094 0.053 0.000 1.036 159 V CA -0.283 62.044 62.300 0.045 0.000 0.889 159 V CB 1.366 33.192 31.823 0.006 0.000 0.985 159 V HN 0.720 nan 8.190 nan 0.000 0.459 160 I N 4.341 124.939 120.570 0.047 0.000 2.347 160 I HA 0.276 4.453 4.170 0.011 0.000 0.283 160 I C 0.373 176.408 176.117 -0.137 0.000 1.058 160 I CA 0.160 61.401 61.300 -0.098 0.000 1.202 160 I CB 1.043 39.070 38.000 0.045 0.000 1.386 160 I HN 0.517 nan 8.210 nan 0.000 0.475 161 S N 4.358 119.951 115.700 -0.179 0.000 2.562 161 S HA 0.373 4.850 4.470 0.011 0.000 0.275 161 S C -0.337 174.173 174.600 -0.151 0.000 1.281 161 S CA -0.424 57.701 58.200 -0.124 0.000 1.045 161 S CB 1.163 64.311 63.200 -0.087 0.000 0.962 161 S HN 0.584 nan 8.310 nan 0.000 0.503 162 c N 2.863 121.408 118.600 -0.092 0.000 2.456 162 c HA 0.948 5.525 4.570 0.011 0.000 0.325 162 c C -0.008 174.054 174.090 -0.046 0.000 1.217 162 c CA -0.239 56.045 56.329 -0.075 0.000 1.687 162 c CB 0.465 42.947 42.510 -0.048 0.000 2.270 162 c HN 0.965 nan 8.230 nan 0.000 0.499 163 A N 4.409 127.206 122.820 -0.037 0.000 2.483 163 A HA 0.561 4.888 4.320 0.011 0.000 0.315 163 A C -0.277 177.297 177.584 -0.016 0.000 1.027 163 A CA -0.496 51.527 52.037 -0.023 0.000 0.996 163 A CB 0.079 19.066 19.000 -0.023 0.000 1.288 163 A HN 0.968 nan 8.150 nan 0.000 0.371 164 K N 0.406 120.800 120.400 -0.011 0.000 1.844 164 K HA -0.260 4.067 4.320 0.011 0.000 0.160 164 K C 0.400 176.997 176.600 -0.005 0.000 1.448 164 K CA 1.535 57.818 56.287 -0.006 0.000 0.446 164 K CB -0.936 31.561 32.500 -0.005 0.000 0.635 164 K HN 0.728 nan 8.250 nan 0.000 0.848 165 D N 0.832 121.231 120.400 -0.002 0.000 2.203 165 D HA -0.055 4.591 4.640 0.011 0.000 0.199 165 D C 0.943 177.245 176.300 0.003 0.000 0.997 165 D CA 2.015 56.017 54.000 0.002 0.000 0.863 165 D CB -0.207 40.596 40.800 0.006 0.000 0.928 165 D HN 0.482 nan 8.370 nan 0.000 0.458 166 G N -1.501 107.298 108.800 -0.002 0.000 2.727 166 G HA2 0.477 4.444 3.960 0.011 0.000 0.289 166 G HA3 0.477 4.444 3.960 0.011 0.000 0.289 166 G C -1.667 173.217 174.900 -0.026 0.000 1.418 166 G CA -0.397 44.703 45.100 0.001 0.000 0.818 166 G HN 0.074 nan 8.290 nan 0.000 0.486 167 V N -0.366 119.529 119.914 -0.031 0.000 2.513 167 V HA 0.824 4.950 4.120 0.011 0.000 0.299 167 V C -0.453 175.557 176.094 -0.140 0.000 1.035 167 V CA -0.900 61.315 62.300 -0.142 0.000 0.889 167 V CB 1.489 33.179 31.823 -0.222 0.000 0.988 167 V HN 0.834 nan 8.190 nan 0.000 0.440 168 K N 5.652 125.919 120.400 -0.220 0.000 2.244 168 K HA 0.555 4.882 4.320 0.011 0.000 0.260 168 K C -1.714 174.701 176.600 -0.309 0.000 0.951 168 K CA -0.547 55.667 56.287 -0.122 0.000 0.826 168 K CB 1.224 33.702 32.500 -0.037 0.000 1.108 168 K HN 0.582 nan 8.250 nan 0.000 0.433 169 F N 2.299 122.282 119.950 0.055 0.000 2.415 169 F HA 0.331 4.860 4.527 0.004 0.000 0.348 169 F C 0.333 176.158 175.800 0.041 0.000 1.119 169 F CA -0.453 57.586 58.000 0.065 0.000 1.069 169 F CB 1.784 40.829 39.000 0.074 0.000 1.124 169 F HN 0.515 nan 8.300 nan 0.000 0.472 170 S N 1.695 117.495 115.700 0.167 0.000 2.569 170 S HA 0.993 5.469 4.470 0.011 0.000 0.280 170 S C -0.940 173.710 174.600 0.083 0.000 1.111 170 S CA -0.728 57.536 58.200 0.108 0.000 0.887 170 S CB 2.082 65.320 63.200 0.064 0.000 1.095 170 S HN 1.002 nan 8.310 nan 0.000 0.476 171 A N 0.981 123.836 122.820 0.058 0.000 2.593 171 A HA 1.004 5.331 4.320 0.011 0.000 0.290 171 A C -0.447 177.153 177.584 0.027 0.000 1.126 171 A CA -0.385 51.675 52.037 0.039 0.000 0.695 171 A CB 1.337 20.355 19.000 0.030 0.000 1.290 171 A HN 2.261 nan 8.150 nan 0.000 0.414 172 S N -1.214 114.498 115.700 0.019 0.000 2.567 172 S HA 0.911 5.388 4.470 0.011 0.000 0.270 172 S C -0.238 174.369 174.600 0.012 0.000 1.152 172 S CA 0.142 58.351 58.200 0.015 0.000 0.835 172 S CB 1.036 64.244 63.200 0.014 0.000 1.115 172 S HN 2.599 nan 8.310 nan 0.000 0.459 173 G N 0.577 109.383 108.800 0.010 0.000 2.510 173 G HA2 0.468 4.434 3.960 0.011 0.000 0.277 173 G HA3 0.468 4.434 3.960 0.011 0.000 0.277 173 G C -0.112 174.792 174.900 0.007 0.000 1.223 173 G CA -0.027 45.078 45.100 0.008 0.000 0.887 173 G HN 0.673 nan 8.290 nan 0.000 0.485 174 E N -0.630 119.573 120.200 0.006 0.000 2.086 174 E HA -0.255 4.101 4.350 0.011 0.000 0.205 174 E C 2.441 179.043 176.600 0.003 0.000 1.027 174 E CA 2.634 59.036 56.400 0.004 0.000 0.830 174 E CB -0.246 29.455 29.700 0.002 0.000 0.751 174 E HN 0.405 nan 8.360 nan 0.000 0.456 175 L N -3.725 117.501 121.223 0.005 0.000 2.529 175 L HA 0.414 4.761 4.340 0.011 0.000 0.223 175 L C 0.920 177.794 176.870 0.006 0.000 1.113 175 L CA 0.770 55.612 54.840 0.004 0.000 0.861 175 L CB 0.502 42.563 42.059 0.003 0.000 1.012 175 L HN 0.123 nan 8.230 nan 0.000 0.461 176 G N 0.035 108.840 108.800 0.008 0.000 2.350 176 G HA2 0.183 4.149 3.960 0.011 0.000 0.276 176 G HA3 0.183 4.149 3.960 0.011 0.000 0.276 176 G C -1.668 173.239 174.900 0.012 0.000 1.313 176 G CA -0.317 44.788 45.100 0.009 0.000 0.903 176 G HN 0.592 nan 8.290 nan 0.000 0.490 177 N N -1.148 117.560 118.700 0.013 0.000 2.653 177 N HA 0.857 5.604 4.740 0.011 0.000 0.294 177 N C -0.095 175.427 175.510 0.020 0.000 1.305 177 N CA -0.065 52.995 53.050 0.017 0.000 0.827 177 N CB 2.041 40.538 38.487 0.016 0.000 1.415 177 N HN 1.800 nan 8.380 nan 0.000 0.546 178 G N -1.061 107.754 108.800 0.026 0.000 2.691 178 G HA2 0.426 4.392 3.960 0.011 0.000 0.298 178 G HA3 0.426 4.392 3.960 0.011 0.000 0.298 178 G C -2.000 172.927 174.900 0.045 0.000 1.471 178 G CA -0.926 44.193 45.100 0.030 0.000 0.912 178 G HN 1.064 nan 8.290 nan 0.000 0.553 179 N N -0.479 118.252 118.700 0.052 0.000 2.312 179 N HA 0.801 5.547 4.740 0.011 0.000 0.296 179 N C -1.066 174.498 175.510 0.091 0.000 1.193 179 N CA -0.984 52.113 53.050 0.078 0.000 0.773 179 N CB 2.284 40.808 38.487 0.062 0.000 1.435 179 N HN 0.446 nan 8.380 nan 0.000 0.484 180 I N 0.089 120.747 120.570 0.147 0.000 2.500 180 I HA 0.297 4.473 4.170 0.011 0.000 0.286 180 I C -0.789 175.459 176.117 0.218 0.000 1.063 180 I CA -0.696 60.694 61.300 0.149 0.000 1.062 180 I CB 1.810 39.883 38.000 0.122 0.000 1.223 180 I HN 0.404 nan 8.210 nan 0.000 0.435 181 K N 7.007 127.491 120.400 0.140 0.000 2.185 181 K HA 0.712 5.039 4.320 0.011 0.000 0.269 181 K C -1.102 175.574 176.600 0.127 0.000 0.987 181 K CA -0.591 55.770 56.287 0.124 0.000 0.865 181 K CB 2.109 34.651 32.500 0.069 0.000 1.090 181 K HN 0.450 nan 8.250 nan 0.000 0.450 182 L N 2.029 123.341 121.223 0.148 0.000 2.341 182 L HA 0.371 4.718 4.340 0.011 0.000 0.278 182 L C -0.190 176.729 176.870 0.081 0.000 1.005 182 L CA -0.495 54.422 54.840 0.128 0.000 0.818 182 L CB 2.024 44.202 42.059 0.200 0.000 1.259 182 L HN 0.683 nan 8.230 nan 0.000 0.418 183 S N 1.006 116.740 115.700 0.056 0.000 2.713 183 S HA 0.508 4.985 4.470 0.011 0.000 0.296 183 S C -0.408 174.211 174.600 0.031 0.000 1.114 183 S CA -0.851 57.371 58.200 0.037 0.000 0.997 183 S CB 1.361 64.578 63.200 0.027 0.000 1.249 183 S HN 0.521 nan 8.310 nan 0.000 0.534 195 V N 1.421 121.339 119.914 0.006 0.000 2.350 195 V HA 0.784 4.911 4.120 0.011 0.000 0.285 195 V C -0.487 175.609 176.094 0.004 0.000 1.014 195 V CA 0.363 62.668 62.300 0.009 0.000 0.831 195 V CB 1.473 33.312 31.823 0.027 0.000 1.000 195 V HN 0.577 nan 8.190 nan 0.000 0.433 196 T N 8.086 122.635 114.554 -0.008 0.000 2.863 196 T HA 0.637 4.994 4.350 0.011 0.000 0.285 196 T C -0.472 174.218 174.700 -0.017 0.000 1.009 196 T CA -0.282 61.811 62.100 -0.012 0.000 0.989 196 T CB 1.480 70.337 68.868 -0.019 0.000 1.004 196 T HN 0.526 nan 8.240 nan 0.000 0.455 197 I N 2.583 123.146 120.570 -0.013 0.000 2.448 197 I HA 0.311 4.488 4.170 0.011 0.000 0.281 197 I C -0.156 175.952 176.117 -0.014 0.000 1.027 197 I CA -0.614 60.676 61.300 -0.016 0.000 1.111 197 I CB 1.617 39.611 38.000 -0.010 0.000 1.236 197 I HN 0.560 nan 8.210 nan 0.000 0.452 198 E N 7.593 127.782 120.200 -0.018 0.000 2.035 198 E HA 0.449 4.805 4.350 0.011 0.000 0.271 198 E C -0.637 175.961 176.600 -0.005 0.000 0.953 198 E CA -0.278 56.115 56.400 -0.011 0.000 0.777 198 E CB 1.791 31.484 29.700 -0.012 0.000 1.104 198 E HN 0.438 nan 8.360 nan 0.000 0.408 199 M N 4.182 123.781 119.600 -0.001 0.000 2.165 199 M HA 0.296 4.783 4.480 0.011 0.000 0.283 199 M C -0.787 175.515 176.300 0.005 0.000 0.978 199 M CA -0.338 54.963 55.300 0.002 0.000 0.948 199 M CB 1.148 33.745 32.600 -0.005 0.000 1.599 199 M HN 0.384 nan 8.290 nan 0.000 0.450 200 N N 2.315 121.021 118.700 0.010 0.000 2.499 200 N HA 0.145 4.892 4.740 0.011 0.000 0.182 200 N C -0.459 175.054 175.510 0.005 0.000 1.034 200 N CA 0.485 53.540 53.050 0.008 0.000 0.882 200 N CB 0.844 39.338 38.487 0.011 0.000 1.125 200 N HN 0.662 nan 8.380 nan 0.000 0.436 201 E N 0.377 120.582 120.200 0.008 0.000 2.392 201 E HA 0.454 4.811 4.350 0.011 0.000 0.269 201 E C -2.737 173.866 176.600 0.005 0.000 0.924 201 E CA -1.957 54.446 56.400 0.004 0.000 0.784 201 E CB 2.444 32.146 29.700 0.003 0.000 1.292 201 E HN -0.075 nan 8.360 nan 0.000 0.447 202 P HA 0.214 nan 4.420 nan 0.000 0.278 202 P C -1.183 176.116 177.300 -0.001 0.000 1.238 202 P CA -0.351 62.747 63.100 -0.004 0.000 0.794 202 P CB 0.728 32.422 31.700 -0.009 0.000 0.955 203 V N 2.627 122.540 119.914 -0.003 0.000 2.668 203 V HA 0.321 4.448 4.120 0.011 0.000 0.304 203 V C -0.442 175.648 176.094 -0.007 0.000 1.071 203 V CA -0.504 61.800 62.300 0.006 0.000 0.894 203 V CB 1.799 33.641 31.823 0.032 0.000 1.008 203 V HN 0.477 nan 8.190 nan 0.000 0.425 204 Q N 4.393 124.184 119.800 -0.015 0.000 2.333 204 Q HA 0.800 5.147 4.340 0.011 0.000 0.265 204 Q C -1.791 174.181 176.000 -0.046 0.000 0.989 204 Q CA -0.466 55.318 55.803 -0.031 0.000 0.842 204 Q CB 1.771 30.488 28.738 -0.035 0.000 1.262 204 Q HN 0.709 nan 8.270 nan 0.000 0.451 205 L N 2.157 123.341 121.223 -0.064 0.000 2.434 205 L HA 0.539 4.885 4.340 0.011 0.000 0.260 205 L C -0.794 175.863 176.870 -0.354 0.000 0.983 205 L CA -0.743 53.974 54.840 -0.206 0.000 0.820 205 L CB 2.866 44.824 42.059 -0.168 0.000 1.361 205 L HN 0.592 nan 8.230 nan 0.000 0.410 206 T N 1.529 115.778 114.554 -0.510 0.000 2.829 206 T HA 0.711 5.068 4.350 0.011 0.000 0.282 206 T C -0.948 173.316 174.700 -0.726 0.000 0.990 206 T CA -0.261 61.592 62.100 -0.413 0.000 1.028 206 T CB 0.905 69.654 68.868 -0.198 0.000 0.951 206 T HN 0.115 nan 8.240 nan 0.000 0.460 207 F N 0.699 120.690 119.950 0.069 0.000 2.588 207 F HA 0.632 5.164 4.527 0.009 0.000 0.310 207 F C 0.215 176.056 175.800 0.069 0.000 1.082 207 F CA -1.457 56.593 58.000 0.083 0.000 0.929 207 F CB 1.406 40.472 39.000 0.112 0.000 1.254 207 F HN 0.630 nan 8.300 nan 0.000 0.455 208 A N 3.106 126.102 122.820 0.292 0.000 2.404 208 A HA 0.404 4.731 4.320 0.011 0.000 0.273 208 A C 0.895 178.548 177.584 0.115 0.000 1.144 208 A CA -0.221 51.934 52.037 0.196 0.000 0.806 208 A CB 0.037 19.207 19.000 0.284 0.000 1.080 208 A HN 0.992 nan 8.150 nan 0.000 0.509 209 L N 2.128 123.356 121.223 0.008 0.000 2.141 209 L HA -0.131 4.216 4.340 0.011 0.000 0.209 209 L C 2.715 179.424 176.870 -0.269 0.000 1.094 209 L CA 1.350 56.122 54.840 -0.113 0.000 0.763 209 L CB -0.309 41.679 42.059 -0.118 0.000 0.908 209 L HN 0.960 nan 8.230 nan 0.000 0.437 210 R N -0.650 119.676 120.500 -0.290 0.000 2.154 210 R HA -0.241 4.106 4.340 0.011 0.000 0.248 210 R C 2.070 177.830 176.300 -0.899 0.000 1.155 210 R CA 1.953 57.709 56.100 -0.574 0.000 0.979 210 R CB -0.197 29.811 30.300 -0.487 0.000 0.869 210 R HN 0.329 nan 8.270 nan 0.000 0.452 211 Y N -0.407 119.647 120.300 -0.411 0.000 2.347 211 Y HA 0.027 4.583 4.550 0.010 0.000 0.294 211 Y C 2.037 177.367 175.900 -0.950 0.000 1.117 211 Y CA 0.536 58.365 58.100 -0.452 0.000 1.184 211 Y CB 0.060 38.385 38.460 -0.226 0.000 1.047 211 Y HN -0.037 nan 8.280 nan 0.000 0.546 212 L N 0.016 120.870 121.223 -0.614 0.000 2.042 212 L HA -0.282 4.065 4.340 0.011 0.000 0.210 212 L C 1.814 178.397 176.870 -0.479 0.000 1.076 212 L CA 1.256 55.743 54.840 -0.588 0.000 0.749 212 L CB -0.543 41.362 42.059 -0.257 0.000 0.893 212 L HN 0.283 nan 8.230 nan 0.000 0.432 213 N N -0.383 118.022 118.700 -0.491 0.000 2.364 213 N HA -0.149 4.598 4.740 0.011 0.000 0.183 213 N C 1.670 176.959 175.510 -0.369 0.000 1.022 213 N CA 1.178 53.965 53.050 -0.437 0.000 0.883 213 N CB -0.188 38.015 38.487 -0.472 0.000 0.965 213 N HN 0.224 nan 8.380 nan 0.000 0.438 214 F N 0.564 120.341 119.950 -0.289 0.000 2.128 214 F HA -0.019 4.516 4.527 0.013 0.000 0.295 214 F C 1.988 177.717 175.800 -0.118 0.000 1.100 214 F CA 0.445 58.352 58.000 -0.155 0.000 1.260 214 F CB -0.974 37.989 39.000 -0.061 0.000 1.009 214 F HN -0.094 nan 8.300 nan 0.000 0.476 215 F N 0.762 120.579 119.950 -0.221 0.000 2.120 215 F HA -0.223 4.311 4.527 0.011 0.000 0.300 215 F C 2.765 178.359 175.800 -0.343 0.000 1.095 215 F CA 1.566 59.113 58.000 -0.756 0.000 1.249 215 F CB -2.361 36.299 39.000 -0.565 0.000 0.995 215 F HN 0.069 nan 8.300 nan 0.000 0.480 216 T N -2.394 112.181 114.554 0.036 0.000 3.113 216 T HA -0.081 4.276 4.350 0.011 0.000 0.263 216 T C 1.565 176.228 174.700 -0.061 0.000 1.143 216 T CA 0.357 62.472 62.100 0.026 0.000 1.090 216 T CB -0.285 68.547 68.868 -0.059 0.000 0.922 216 T HN 0.004 nan 8.240 nan 0.000 0.521 217 K N 1.689 122.065 120.400 -0.040 0.000 2.442 217 K HA 0.121 4.448 4.320 0.011 0.000 0.200 217 K C 2.070 178.627 176.600 -0.072 0.000 1.045 217 K CA 1.030 57.304 56.287 -0.022 0.000 0.937 217 K CB -0.808 31.723 32.500 0.052 0.000 0.757 217 K HN 0.628 nan 8.250 nan 0.000 0.474 218 A N 0.456 123.155 122.820 -0.201 0.000 2.218 218 A HA 0.009 4.336 4.320 0.011 0.000 0.209 218 A C 1.967 179.260 177.584 -0.484 0.000 1.168 218 A CA 0.664 52.478 52.037 -0.371 0.000 0.804 218 A CB -0.413 18.238 19.000 -0.583 0.000 0.834 218 A HN 0.222 nan 8.150 nan 0.000 0.482 219 T N 1.707 116.058 114.554 -0.338 0.000 2.721 219 T HA -0.131 4.225 4.350 0.011 0.000 0.268 219 T C -0.321 174.346 174.700 -0.055 0.000 1.038 219 T CA 2.088 64.115 62.100 -0.122 0.000 1.145 219 T CB -1.206 67.660 68.868 -0.004 0.000 0.858 219 T HN 0.425 nan 8.240 nan 0.000 0.459 220 P HA 0.018 nan 4.420 nan 0.000 0.221 220 P C 1.247 178.537 177.300 -0.017 0.000 1.145 220 P CA 0.816 63.898 63.100 -0.029 0.000 0.795 220 P CB -0.221 31.461 31.700 -0.029 0.000 0.775 221 L N -2.560 118.644 121.223 -0.032 0.000 2.418 221 L HA 0.088 4.434 4.340 0.011 0.000 0.218 221 L C 1.093 177.990 176.870 0.045 0.000 1.125 221 L CA 0.441 55.282 54.840 0.001 0.000 0.835 221 L CB -0.020 42.037 42.059 -0.004 0.000 0.953 221 L HN -0.021 nan 8.230 nan 0.000 0.454 222 S N -1.991 113.757 115.700 0.080 0.000 2.565 222 S HA 0.231 4.707 4.470 0.011 0.000 0.269 222 S C 0.509 175.180 174.600 0.119 0.000 1.153 222 S CA -0.112 58.153 58.200 0.107 0.000 0.835 222 S CB 1.548 64.842 63.200 0.157 0.000 1.122 222 S HN 0.084 nan 8.310 nan 0.000 0.462 223 S N 1.109 116.860 115.700 0.084 0.000 2.548 223 S HA 0.273 4.749 4.470 0.011 0.000 0.215 223 S C 0.461 175.106 174.600 0.075 0.000 0.976 223 S CA -0.001 58.241 58.200 0.071 0.000 0.908 223 S CB -0.113 63.112 63.200 0.042 0.000 0.781 223 S HN 0.627 nan 8.310 nan 0.000 0.519 224 T N 1.637 116.236 114.554 0.076 0.000 2.856 224 T HA 0.683 5.040 4.350 0.011 0.000 0.283 224 T C -1.235 173.471 174.700 0.009 0.000 1.008 224 T CA -0.506 61.612 62.100 0.030 0.000 0.997 224 T CB 1.996 70.865 68.868 0.003 0.000 0.992 224 T HN 0.124 nan 8.240 nan 0.000 0.454 225 V N 2.579 122.440 119.914 -0.089 0.000 2.789 225 V HA 0.723 4.850 4.120 0.011 0.000 0.311 225 V C -0.863 175.030 176.094 -0.335 0.000 1.073 225 V CA -0.345 61.767 62.300 -0.313 0.000 0.921 225 V CB 2.531 34.141 31.823 -0.354 0.000 1.009 225 V HN 0.972 nan 8.190 nan 0.000 0.426 226 T N 7.406 121.712 114.554 -0.413 0.000 2.792 226 T HA 0.579 4.935 4.350 0.011 0.000 0.280 226 T C -0.620 173.821 174.700 -0.430 0.000 0.990 226 T CA -0.291 61.600 62.100 -0.349 0.000 0.960 226 T CB 0.979 69.681 68.868 -0.277 0.000 0.939 226 T HN 0.505 nan 8.240 nan 0.000 0.439 227 L N 2.642 123.632 121.223 -0.389 0.000 2.296 227 L HA 0.601 4.947 4.340 0.011 0.000 0.286 227 L C 0.163 176.828 176.870 -0.341 0.000 1.023 227 L CA -0.629 53.977 54.840 -0.389 0.000 0.812 227 L CB 1.645 43.497 42.059 -0.346 0.000 1.223 227 L HN 0.568 nan 8.230 nan 0.000 0.421 228 S N 4.389 119.838 115.700 -0.419 0.000 2.532 228 S HA 0.779 5.256 4.470 0.011 0.000 0.299 228 S C -0.570 173.762 174.600 -0.447 0.000 1.105 228 S CA -0.576 57.284 58.200 -0.565 0.000 1.018 228 S CB 1.736 64.365 63.200 -0.952 0.000 1.021 228 S HN 0.504 nan 8.310 nan 0.000 0.483 229 M N 2.214 121.731 119.600 -0.139 0.000 2.371 229 M HA 0.464 4.951 4.480 0.011 0.000 0.287 229 M C -1.031 175.464 176.300 0.326 0.000 1.149 229 M CA -0.378 55.017 55.300 0.157 0.000 0.929 229 M CB 2.553 35.214 32.600 0.101 0.000 1.683 229 M HN 0.520 nan 8.290 nan 0.000 0.470 230 S N 0.901 116.796 115.700 0.324 0.000 2.595 230 S HA 0.749 5.226 4.470 0.011 0.000 0.281 230 S C -0.713 173.957 174.600 0.118 0.000 1.117 230 S CA -0.793 57.515 58.200 0.180 0.000 0.873 230 S CB 2.127 65.387 63.200 0.100 0.000 1.108 230 S HN 0.827 nan 8.310 nan 0.000 0.477 231 A N 2.117 124.975 122.820 0.063 0.000 2.581 231 A HA 0.191 4.518 4.320 0.011 0.000 0.257 231 A C 0.617 178.225 177.584 0.041 0.000 1.022 231 A CA 0.713 52.772 52.037 0.037 0.000 0.812 231 A CB -0.750 18.259 19.000 0.015 0.000 0.918 231 A HN 0.938 nan 8.150 nan 0.000 0.516 232 D N -0.705 119.718 120.400 0.038 0.000 2.772 232 D HA -0.154 4.492 4.640 0.011 0.000 0.233 232 D C -0.113 176.225 176.300 0.063 0.000 1.143 232 D CA 1.651 55.670 54.000 0.032 0.000 0.700 232 D CB -1.583 39.224 40.800 0.011 0.000 1.076 232 D HN 1.521 nan 8.370 nan 0.000 0.430 233 V N -4.736 115.249 119.914 0.118 0.000 3.182 233 V HA 0.903 5.029 4.120 0.011 0.000 0.308 233 V C -2.682 173.563 176.094 0.251 0.000 1.240 233 V CA -1.879 60.511 62.300 0.150 0.000 1.063 233 V CB 2.197 34.090 31.823 0.117 0.000 1.076 233 V HN -0.173 nan 8.190 nan 0.000 0.446 234 P HA 0.369 nan 4.420 nan 0.000 0.271 234 P C -0.684 176.822 177.300 0.344 0.000 1.218 234 P CA -0.179 63.117 63.100 0.327 0.000 0.780 234 P CB 0.522 32.409 31.700 0.311 0.000 0.901 235 L N 4.034 125.425 121.223 0.280 0.000 2.397 235 L HA 0.260 4.607 4.340 0.011 0.000 0.271 235 L C -0.888 175.940 176.870 -0.070 0.000 1.148 235 L CA 0.057 54.911 54.840 0.023 0.000 0.825 235 L CB 0.537 42.324 42.059 -0.454 0.000 1.117 235 L HN 0.053 nan 8.230 nan 0.000 0.456 236 V N 5.866 125.622 119.914 -0.264 0.000 2.384 236 V HA 0.436 4.562 4.120 0.011 0.000 0.287 236 V C -0.302 175.522 176.094 -0.451 0.000 1.020 236 V CA -0.671 61.329 62.300 -0.500 0.000 0.850 236 V CB 1.489 32.916 31.823 -0.659 0.000 0.987 236 V HN 0.569 nan 8.190 nan 0.000 0.436 237 V N 4.830 124.499 119.914 -0.409 0.000 2.357 237 V HA 0.476 4.603 4.120 0.011 0.000 0.284 237 V C -0.097 175.778 176.094 -0.364 0.000 1.018 237 V CA -0.409 61.681 62.300 -0.351 0.000 0.841 237 V CB 1.517 33.280 31.823 -0.101 0.000 0.991 237 V HN 1.008 nan 8.190 nan 0.000 0.437 238 E N 4.390 124.308 120.200 -0.471 0.000 2.210 238 E HA 0.544 4.901 4.350 0.011 0.000 0.266 238 E C -1.935 174.400 176.600 -0.440 0.000 0.883 238 E CA -0.651 55.521 56.400 -0.382 0.000 0.761 238 E CB 1.657 31.133 29.700 -0.373 0.000 1.156 238 E HN 0.607 nan 8.360 nan 0.000 0.412 239 Y N 2.997 123.284 120.300 -0.022 0.000 2.345 239 Y HA 0.307 4.863 4.550 0.011 0.000 0.331 239 Y C 0.041 175.963 175.900 0.037 0.000 0.959 239 Y CA -1.007 57.107 58.100 0.023 0.000 1.204 239 Y CB 1.481 39.990 38.460 0.081 0.000 1.135 239 Y HN 0.302 nan 8.280 nan 0.000 0.477 240 K N 4.043 124.526 120.400 0.138 0.000 2.436 240 K HA 0.264 4.591 4.320 0.011 0.000 0.275 240 K C -0.643 176.018 176.600 0.102 0.000 0.999 240 K CA 0.280 56.636 56.287 0.115 0.000 0.980 240 K CB 0.688 33.227 32.500 0.064 0.000 0.919 240 K HN 0.590 nan 8.250 nan 0.000 0.484 241 I N 1.961 122.568 120.570 0.060 0.000 2.355 241 I HA 0.141 4.318 4.170 0.011 0.000 0.288 241 I C 0.477 176.589 176.117 -0.008 0.000 0.999 241 I CA -0.462 60.850 61.300 0.019 0.000 1.163 241 I CB 1.577 39.574 38.000 -0.005 0.000 1.316 241 I HN 0.820 nan 8.210 nan 0.000 0.454 242 A N 4.501 127.316 122.820 -0.009 0.000 2.580 242 A HA -0.280 4.046 4.320 0.011 0.000 0.302 242 A C 0.882 178.452 177.584 -0.024 0.000 1.494 242 A CA 1.018 53.041 52.037 -0.023 0.000 0.822 242 A CB -1.664 17.307 19.000 -0.048 0.000 1.016 242 A HN 0.935 nan 8.150 nan 0.000 0.429 243 D N -2.285 118.108 120.400 -0.010 0.000 2.781 243 D HA -0.255 4.392 4.640 0.011 0.000 0.225 243 D C 0.850 177.134 176.300 -0.027 0.000 1.177 243 D CA 1.987 55.981 54.000 -0.010 0.000 0.620 243 D CB -0.903 39.894 40.800 -0.005 0.000 1.038 243 D HN 1.103 nan 8.370 nan 0.000 0.415 244 M N -3.254 116.318 119.600 -0.047 0.000 2.412 244 M HA 0.460 4.946 4.480 0.011 0.000 0.315 244 M C 0.818 177.065 176.300 -0.089 0.000 1.092 244 M CA 0.318 55.580 55.300 -0.064 0.000 0.974 244 M CB 1.319 33.860 32.600 -0.099 0.000 1.437 244 M HN -0.004 nan 8.290 nan 0.000 0.524 245 G N 0.315 109.054 108.800 -0.102 0.000 2.403 245 G HA2 0.256 4.223 3.960 0.011 0.000 0.223 245 G HA3 0.256 4.223 3.960 0.011 0.000 0.223 245 G C -1.565 173.227 174.900 -0.179 0.000 1.287 245 G CA -0.338 44.616 45.100 -0.242 0.000 0.982 245 G HN 0.795 nan 8.290 nan 0.000 0.471 246 H N -2.032 117.026 119.070 -0.019 0.000 2.917 246 H HA 0.662 5.225 4.556 0.011 0.000 0.299 246 H C -2.269 173.026 175.328 -0.055 0.000 1.418 246 H CA -0.864 55.171 56.048 -0.022 0.000 1.138 246 H CB 1.685 31.423 29.762 -0.040 0.000 1.830 246 H HN 0.917 nan 8.280 nan 0.000 0.514 247 L N 1.878 123.218 121.223 0.195 0.000 2.377 247 L HA 0.360 4.706 4.340 0.011 0.000 0.270 247 L C -0.754 176.053 176.870 -0.105 0.000 0.991 247 L CA -0.273 54.559 54.840 -0.012 0.000 0.851 247 L CB 1.355 43.389 42.059 -0.043 0.000 1.218 247 L HN 0.495 nan 8.230 nan 0.000 0.420 248 K N 4.833 125.084 120.400 -0.248 0.000 2.240 248 K HA 0.439 4.766 4.320 0.011 0.000 0.271 248 K C -1.410 174.857 176.600 -0.555 0.000 1.018 248 K CA -0.518 55.523 56.287 -0.410 0.000 0.874 248 K CB 1.325 33.554 32.500 -0.452 0.000 1.098 248 K HN 0.342 nan 8.250 nan 0.000 0.458 249 Y N 1.618 121.615 120.300 -0.504 0.000 2.361 249 Y HA 0.306 4.864 4.550 0.012 0.000 0.332 249 Y C -0.381 175.081 175.900 -0.730 0.000 1.101 249 Y CA -0.656 57.013 58.100 -0.718 0.000 1.137 249 Y CB 1.029 38.523 38.460 -1.610 0.000 1.207 249 Y HN 0.405 nan 8.280 nan 0.000 0.463 250 Y N 2.628 122.825 120.300 -0.171 0.000 2.446 250 Y HA 0.613 5.169 4.550 0.011 0.000 0.345 250 Y C -0.978 175.011 175.900 0.149 0.000 0.984 250 Y CA -1.123 56.964 58.100 -0.022 0.000 1.058 250 Y CB 1.945 40.404 38.460 -0.002 0.000 1.220 250 Y HN 0.436 nan 8.280 nan 0.000 0.455 251 L N 2.544 123.974 121.223 0.345 0.000 2.438 251 L HA 0.878 5.224 4.340 0.011 0.000 0.270 251 L C -0.767 176.316 176.870 0.355 0.000 0.972 251 L CA -0.779 54.276 54.840 0.358 0.000 0.831 251 L CB 1.567 43.867 42.059 0.401 0.000 1.273 251 L HN 0.699 nan 8.230 nan 0.000 0.405 252 A N 6.144 129.122 122.820 0.264 0.000 2.450 252 A HA 0.635 4.961 4.320 0.011 0.000 0.255 252 A C -2.325 175.430 177.584 0.284 0.000 1.096 252 A CA -1.013 51.165 52.037 0.235 0.000 0.778 252 A CB -0.742 18.332 19.000 0.123 0.000 1.031 252 A HN 0.634 nan 8.150 nan 0.000 0.494 253 P HA 0.035 nan 4.420 nan 0.000 0.266 253 P C -0.012 177.252 177.300 -0.060 0.000 1.186 253 P CA 0.191 63.246 63.100 -0.076 0.000 0.767 253 P CB 0.440 32.077 31.700 -0.104 0.000 0.820 254 K N 2.242 122.552 120.400 -0.149 0.000 2.117 254 K HA 0.332 4.659 4.320 0.011 0.000 0.240 254 K C 0.530 177.101 176.600 -0.048 0.000 1.031 254 K CA -0.589 55.669 56.287 -0.048 0.000 0.909 254 K CB 0.160 32.642 32.500 -0.030 0.000 1.097 254 K HN 0.321 nan 8.250 nan 0.000 0.492 255 I N 0.000 120.562 120.570 -0.013 0.000 2.984 255 I HA 0.000 4.177 4.170 0.011 0.000 0.288 255 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 255 I CB 0.000 38.005 38.000 0.009 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494