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 1xc1_1_G DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAAQAVADAF TRATGIKVKL NSAKGDQLAG QIKEEGSRSP DATA SEQUENCE ADVFYSEQIP ALATLSAANL LEPLPASTIN ETRGKGVPVA AKKDWVALSG DATA SEQUENCE RSRVVVYDTR KLSEKDLEKS VLNYATPKWK NRIGYVPTSG AFLEQIVAIV DATA SEQUENCE KLKGEAAALK WLKGLKEYGK PYAKNSVALQ AVENGEIDAA LINNYYWHAF DATA SEQUENCE AREKGVQNVH TRLNFVRHRD PGALVTYSGA AVLKSSQNKD EAKKFVAFLA DATA SEQUENCE GKEGQRALTA VRAEYPLNPH VVSTFNLEPI AKLEAPQVSA TTVSEKEHAT DATA SEQUENCE RLLEQAGMK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.310 176.300 0.017 0.000 2.045 1 D CA 0.000 54.002 54.000 0.003 0.000 0.868 1 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 2 I N -1.288 119.287 120.570 0.009 0.000 2.714 2 I HA 0.374 4.578 4.170 0.057 0.000 0.274 2 I C -0.767 175.371 176.117 0.035 0.000 1.261 2 I CA -0.569 60.745 61.300 0.023 0.000 1.008 2 I CB 1.333 39.338 38.000 0.008 0.000 1.289 2 I HN -0.036 nan 8.210 nan 0.000 0.529 3 T N 3.989 118.583 114.554 0.067 0.000 2.866 3 T HA 0.197 4.581 4.350 0.057 0.000 0.293 3 T C 0.259 175.070 174.700 0.184 0.000 1.005 3 T CA 0.332 62.503 62.100 0.118 0.000 1.162 3 T CB 0.860 69.808 68.868 0.134 0.000 0.968 3 T HN 0.373 nan 8.240 nan 0.000 0.530 4 V N 4.975 125.033 119.914 0.239 0.000 2.448 4 V HA 0.271 4.425 4.120 0.057 0.000 0.295 4 V C -0.751 175.613 176.094 0.450 0.000 1.025 4 V CA -0.981 61.526 62.300 0.345 0.000 0.859 4 V CB 1.278 33.323 31.823 0.370 0.000 0.988 4 V HN 0.690 nan 8.190 nan 0.000 0.431 5 Y N 3.568 123.997 120.300 0.215 0.000 2.556 5 Y HA 0.325 4.908 4.550 0.055 0.000 0.352 5 Y C 0.581 176.690 175.900 0.348 0.000 1.006 5 Y CA -0.885 57.329 58.100 0.191 0.000 1.277 5 Y CB 0.446 38.937 38.460 0.052 0.000 1.136 5 Y HN 0.673 nan 8.280 nan 0.000 0.523 6 N N 1.303 120.191 118.700 0.312 0.000 2.426 6 N HA 0.364 5.138 4.740 0.057 0.000 0.275 6 N C 0.832 176.446 175.510 0.173 0.000 1.019 6 N CA 0.117 53.297 53.050 0.216 0.000 0.941 6 N CB 1.177 39.707 38.487 0.072 0.000 1.123 6 N HN 0.735 nan 8.380 nan 0.000 0.486 7 G N 1.723 110.628 108.800 0.175 0.000 2.781 7 G HA2 -0.046 3.948 3.960 0.057 0.000 0.208 7 G HA3 -0.046 3.948 3.960 0.057 0.000 0.208 7 G C 0.736 175.634 174.900 -0.004 0.000 1.099 7 G CA 0.117 45.297 45.100 0.133 0.000 0.776 7 G HN 0.533 nan 8.290 nan 0.000 0.532 8 Q N 0.156 119.884 119.800 -0.121 0.000 2.779 8 Q HA 0.083 4.457 4.340 0.057 0.000 0.187 8 Q C 0.173 176.092 176.000 -0.134 0.000 1.187 8 Q CA -0.164 55.501 55.803 -0.229 0.000 1.274 8 Q CB -0.172 28.146 28.738 -0.700 0.000 1.504 8 Q HN 0.490 nan 8.270 nan 0.000 0.683 9 H N 0.730 119.636 119.070 -0.274 0.000 2.864 9 H HA 0.071 4.662 4.556 0.058 0.000 0.281 9 H C 0.467 175.697 175.328 -0.163 0.000 1.093 9 H CA -0.280 55.645 56.048 -0.204 0.000 1.453 9 H CB 0.548 30.186 29.762 -0.206 0.000 1.462 9 H HN 0.491 nan 8.280 nan 0.000 0.480 10 K N 3.285 123.697 120.400 0.019 0.000 2.173 10 K HA -0.258 4.097 4.320 0.057 0.000 0.207 10 K C 1.683 178.156 176.600 -0.211 0.000 1.046 10 K CA 1.715 57.956 56.287 -0.076 0.000 0.929 10 K CB 0.147 32.640 32.500 -0.011 0.000 0.720 10 K HN 0.710 nan 8.250 nan 0.000 0.453 11 E N 0.259 120.146 120.200 -0.523 0.000 2.112 11 E HA -0.073 4.311 4.350 0.057 0.000 0.190 11 E C 1.892 178.194 176.600 -0.497 0.000 0.979 11 E CA 0.639 56.674 56.400 -0.608 0.000 0.814 11 E CB 0.095 29.258 29.700 -0.895 0.000 0.762 11 E HN 0.336 nan 8.360 nan 0.000 0.460 12 A N 0.855 123.328 122.820 -0.579 0.000 1.970 12 A HA 0.109 4.463 4.320 0.057 0.000 0.216 12 A C 2.267 179.787 177.584 -0.107 0.000 1.170 12 A CA 1.152 53.066 52.037 -0.204 0.000 0.645 12 A CB -0.349 18.615 19.000 -0.061 0.000 0.816 12 A HN 0.344 nan 8.150 nan 0.000 0.447 13 A N -0.818 121.900 122.820 -0.169 0.000 1.902 13 A HA -0.177 4.177 4.320 0.057 0.000 0.217 13 A C 2.106 179.714 177.584 0.040 0.000 1.181 13 A CA 1.557 53.537 52.037 -0.095 0.000 0.623 13 A CB -0.491 18.421 19.000 -0.146 0.000 0.818 13 A HN 0.455 nan 8.150 nan 0.000 0.443 14 Q N -0.432 119.356 119.800 -0.020 0.000 2.096 14 Q HA -0.199 4.176 4.340 0.057 0.000 0.204 14 Q C 2.436 178.472 176.000 0.060 0.000 0.982 14 Q CA 1.733 57.544 55.803 0.014 0.000 0.850 14 Q CB -0.643 28.075 28.738 -0.035 0.000 0.901 14 Q HN 0.675 nan 8.270 nan 0.000 0.422 15 A N 0.585 123.433 122.820 0.047 0.000 1.855 15 A HA -0.129 4.225 4.320 0.057 0.000 0.215 15 A C 2.279 179.980 177.584 0.195 0.000 1.191 15 A CA 1.970 54.062 52.037 0.093 0.000 0.613 15 A CB -0.772 18.265 19.000 0.063 0.000 0.829 15 A HN 0.297 nan 8.150 nan 0.000 0.442 16 V N -2.609 117.452 119.914 0.245 0.000 2.667 16 V HA 0.106 4.260 4.120 0.057 0.000 0.252 16 V C 2.457 178.910 176.094 0.597 0.000 1.065 16 V CA 1.460 64.017 62.300 0.428 0.000 1.083 16 V CB -1.305 30.749 31.823 0.384 0.000 0.692 16 V HN 0.487 nan 8.190 nan 0.000 0.468 17 A N 0.830 123.904 122.820 0.423 0.000 1.873 17 A HA -0.164 4.190 4.320 0.057 0.000 0.215 17 A C 2.012 179.742 177.584 0.243 0.000 1.186 17 A CA 1.886 54.126 52.037 0.338 0.000 0.616 17 A CB -0.703 18.409 19.000 0.187 0.000 0.823 17 A HN 0.552 nan 8.150 nan 0.000 0.442 18 D N -0.071 120.437 120.400 0.181 0.000 2.234 18 D HA 0.071 4.745 4.640 0.057 0.000 0.205 18 D C 1.952 178.330 176.300 0.131 0.000 0.962 18 D CA 1.114 55.180 54.000 0.110 0.000 0.855 18 D CB -0.186 40.657 40.800 0.071 0.000 0.951 18 D HN 0.422 nan 8.370 nan 0.000 0.500 19 A N -0.143 122.825 122.820 0.246 0.000 2.209 19 A HA -0.080 4.274 4.320 0.057 0.000 0.212 19 A C 1.650 179.369 177.584 0.224 0.000 1.158 19 A CA 0.479 52.698 52.037 0.305 0.000 0.742 19 A CB -0.414 18.859 19.000 0.456 0.000 0.790 19 A HN 0.187 nan 8.150 nan 0.000 0.472 20 F N -0.047 119.829 119.950 -0.122 0.000 2.399 20 F HA 0.079 4.642 4.527 0.060 0.000 0.282 20 F C 1.968 177.574 175.800 -0.324 0.000 1.027 20 F CA 1.653 59.302 58.000 -0.585 0.000 1.333 20 F CB -0.420 38.347 39.000 -0.388 0.000 1.132 20 F HN 0.070 nan 8.300 nan 0.000 0.590 21 T N 1.485 115.889 114.554 -0.251 0.000 3.139 21 T HA -0.101 4.283 4.350 0.057 0.000 0.267 21 T C 1.873 176.427 174.700 -0.243 0.000 1.164 21 T CA 0.956 62.874 62.100 -0.302 0.000 1.075 21 T CB -0.398 68.395 68.868 -0.125 0.000 0.904 21 T HN 0.259 nan 8.240 nan 0.000 0.540 22 R N 0.241 120.612 120.500 -0.215 0.000 2.140 22 R HA 0.316 4.691 4.340 0.057 0.000 0.200 22 R C 2.395 178.596 176.300 -0.166 0.000 1.069 22 R CA 0.624 56.644 56.100 -0.134 0.000 1.088 22 R CB -0.145 30.127 30.300 -0.046 0.000 1.012 22 R HN 0.261 nan 8.270 nan 0.000 0.500 23 A N 0.005 122.695 122.820 -0.216 0.000 2.206 23 A HA -0.026 4.329 4.320 0.057 0.000 0.211 23 A C 1.515 178.933 177.584 -0.275 0.000 1.158 23 A CA 1.576 53.503 52.037 -0.183 0.000 0.761 23 A CB -0.154 18.777 19.000 -0.115 0.000 0.801 23 A HN 0.621 nan 8.150 nan 0.000 0.473 24 T N -7.140 107.149 114.554 -0.441 0.000 3.358 24 T HA 0.464 4.848 4.350 0.057 0.000 0.263 24 T C 1.478 175.971 174.700 -0.346 0.000 0.998 24 T CA 1.154 62.982 62.100 -0.454 0.000 1.130 24 T CB 0.193 68.576 68.868 -0.809 0.000 1.165 24 T HN 1.526 nan 8.240 nan 0.000 0.426 25 G N 1.670 110.236 108.800 -0.390 0.000 2.253 25 G HA2 -0.099 3.896 3.960 0.057 0.000 0.209 25 G HA3 -0.099 3.896 3.960 0.057 0.000 0.209 25 G C 0.069 174.828 174.900 -0.235 0.000 0.997 25 G CA -0.231 44.722 45.100 -0.245 0.000 0.640 25 G HN 0.708 nan 8.290 nan 0.000 0.496 26 I N 2.724 123.096 120.570 -0.330 0.000 2.671 26 I HA 0.106 4.311 4.170 0.057 0.000 0.285 26 I C 1.166 177.195 176.117 -0.147 0.000 1.148 26 I CA 0.282 61.455 61.300 -0.211 0.000 1.386 26 I CB 0.552 38.439 38.000 -0.189 0.000 1.406 26 I HN 0.192 nan 8.210 nan 0.000 0.540 27 K N 5.914 126.261 120.400 -0.089 0.000 2.336 27 K HA 0.342 4.697 4.320 0.057 0.000 0.262 27 K C -0.951 175.615 176.600 -0.057 0.000 0.992 27 K CA -0.234 56.015 56.287 -0.063 0.000 0.927 27 K CB 0.841 33.315 32.500 -0.043 0.000 0.956 27 K HN 0.416 nan 8.250 nan 0.000 0.495 28 V N 3.695 123.576 119.914 -0.056 0.000 2.567 28 V HA 0.194 4.348 4.120 0.057 0.000 0.298 28 V C -0.720 175.364 176.094 -0.017 0.000 1.047 28 V CA -0.882 61.372 62.300 -0.077 0.000 0.880 28 V CB 1.503 33.215 31.823 -0.184 0.000 1.009 28 V HN 0.756 nan 8.190 nan 0.000 0.429 29 K N 5.538 125.945 120.400 0.012 0.000 2.262 29 K HA 0.578 4.932 4.320 0.057 0.000 0.282 29 K C -1.118 175.524 176.600 0.070 0.000 1.066 29 K CA -0.491 55.818 56.287 0.037 0.000 0.901 29 K CB 0.751 33.278 32.500 0.045 0.000 1.089 29 K HN 0.640 nan 8.250 nan 0.000 0.476 30 L N 4.754 126.013 121.223 0.060 0.000 2.272 30 L HA 0.295 4.670 4.340 0.057 0.000 0.289 30 L C -0.269 176.624 176.870 0.039 0.000 1.032 30 L CA -0.814 54.073 54.840 0.079 0.000 0.810 30 L CB 1.130 43.228 42.059 0.064 0.000 1.205 30 L HN 0.573 nan 8.230 nan 0.000 0.422 31 N N 2.354 121.072 118.700 0.029 0.000 2.469 31 N HA 0.289 5.063 4.740 0.057 0.000 0.253 31 N C -0.862 174.584 175.510 -0.107 0.000 0.970 31 N CA -0.261 52.725 53.050 -0.107 0.000 0.940 31 N CB 1.951 40.239 38.487 -0.332 0.000 1.128 31 N HN 0.453 nan 8.380 nan 0.000 0.503 32 S N 0.876 116.531 115.700 -0.075 0.000 2.565 32 S HA 0.924 5.428 4.470 0.057 0.000 0.290 32 S C 0.051 174.621 174.600 -0.051 0.000 1.150 32 S CA -0.579 57.598 58.200 -0.039 0.000 1.058 32 S CB 1.865 65.056 63.200 -0.015 0.000 1.032 32 S HN 0.793 nan 8.310 nan 0.000 0.510 33 A N 2.055 124.867 122.820 -0.013 0.000 2.351 33 A HA 0.484 4.839 4.320 0.057 0.000 0.296 33 A C -1.860 175.749 177.584 0.042 0.000 1.028 33 A CA -1.072 50.963 52.037 -0.004 0.000 0.575 33 A CB 0.409 19.384 19.000 -0.041 0.000 1.461 33 A HN 0.628 nan 8.150 nan 0.000 0.589 34 K N 0.531 120.959 120.400 0.047 0.000 2.298 34 K HA 0.403 4.757 4.320 0.057 0.000 0.280 34 K C 1.464 178.144 176.600 0.134 0.000 1.032 34 K CA 0.299 56.632 56.287 0.076 0.000 0.958 34 K CB 0.863 33.399 32.500 0.060 0.000 0.978 34 K HN 0.925 nan 8.250 nan 0.000 0.472 35 G N 2.816 111.734 108.800 0.196 0.000 2.529 35 G HA2 -0.298 3.696 3.960 0.057 0.000 0.219 35 G HA3 -0.298 3.696 3.960 0.057 0.000 0.219 35 G C 0.770 175.872 174.900 0.336 0.000 1.177 35 G CA 0.925 46.260 45.100 0.391 0.000 0.773 35 G HN 0.702 nan 8.290 nan 0.000 0.573 36 D N -0.309 120.201 120.400 0.182 0.000 2.378 36 D HA -0.035 4.639 4.640 0.057 0.000 0.222 36 D C 2.183 178.525 176.300 0.071 0.000 0.980 36 D CA 0.587 54.658 54.000 0.119 0.000 0.907 36 D CB 0.196 41.045 40.800 0.081 0.000 0.899 36 D HN 0.513 nan 8.370 nan 0.000 0.527 37 Q N -0.223 119.616 119.800 0.066 0.000 2.324 37 Q HA -0.008 4.367 4.340 0.057 0.000 0.207 37 Q C 2.085 178.083 176.000 -0.003 0.000 0.928 37 Q CA -0.124 55.696 55.803 0.027 0.000 0.890 37 Q CB 0.427 29.179 28.738 0.023 0.000 1.001 37 Q HN 0.091 nan 8.270 nan 0.000 0.517 38 L N 0.667 121.885 121.223 -0.007 0.000 1.994 38 L HA -0.124 4.251 4.340 0.057 0.000 0.208 38 L C 2.516 179.269 176.870 -0.195 0.000 1.071 38 L CA 1.906 56.690 54.840 -0.094 0.000 0.745 38 L CB -1.673 40.304 42.059 -0.136 0.000 0.892 38 L HN 0.284 nan 8.230 nan 0.000 0.431 39 A N 0.322 122.982 122.820 -0.267 0.000 1.869 39 A HA -0.227 4.128 4.320 0.057 0.000 0.218 39 A C 2.433 179.968 177.584 -0.081 0.000 1.203 39 A CA 2.240 54.156 52.037 -0.202 0.000 0.638 39 A CB -1.437 17.574 19.000 0.018 0.000 0.831 39 A HN 0.454 nan 8.150 nan 0.000 0.450 40 G N -1.109 107.676 108.800 -0.025 0.000 2.469 40 G HA2 -0.353 3.641 3.960 0.057 0.000 0.219 40 G HA3 -0.353 3.641 3.960 0.057 0.000 0.219 40 G C 1.642 176.540 174.900 -0.003 0.000 1.150 40 G CA 1.347 46.444 45.100 -0.005 0.000 0.763 40 G HN 0.706 nan 8.290 nan 0.000 0.561 41 Q N -0.169 119.634 119.800 0.005 0.000 2.124 41 Q HA -0.016 4.358 4.340 0.057 0.000 0.202 41 Q C 2.514 178.543 176.000 0.049 0.000 0.977 41 Q CA 1.033 56.861 55.803 0.042 0.000 0.850 41 Q CB -0.208 28.576 28.738 0.076 0.000 0.901 41 Q HN 0.592 nan 8.270 nan 0.000 0.429 42 I N 0.496 121.067 120.570 0.002 0.000 2.315 42 I HA -0.272 3.933 4.170 0.057 0.000 0.248 42 I C 2.160 178.249 176.117 -0.046 0.000 1.117 42 I CA 1.149 62.406 61.300 -0.071 0.000 1.404 42 I CB -0.197 37.688 38.000 -0.191 0.000 1.071 42 I HN 0.161 nan 8.210 nan 0.000 0.419 43 K N 0.428 120.810 120.400 -0.030 0.000 2.026 43 K HA -0.195 4.160 4.320 0.057 0.000 0.208 43 K C 2.124 178.721 176.600 -0.005 0.000 1.048 43 K CA 1.196 57.475 56.287 -0.013 0.000 0.929 43 K CB -0.207 32.291 32.500 -0.003 0.000 0.713 43 K HN 0.205 nan 8.250 nan 0.000 0.439 44 E N 1.500 121.700 120.200 0.001 0.000 2.012 44 E HA -0.220 4.165 4.350 0.057 0.000 0.197 44 E C 1.993 178.597 176.600 0.006 0.000 1.007 44 E CA 1.582 57.986 56.400 0.007 0.000 0.816 44 E CB -0.099 29.608 29.700 0.012 0.000 0.762 44 E HN 0.343 nan 8.360 nan 0.000 0.451 45 E N -0.134 120.071 120.200 0.008 0.000 2.097 45 E HA -0.129 4.255 4.350 0.057 0.000 0.196 45 E C 1.417 178.014 176.600 -0.004 0.000 1.000 45 E CA 0.651 57.055 56.400 0.007 0.000 0.804 45 E CB -0.256 29.452 29.700 0.014 0.000 0.740 45 E HN 0.372 nan 8.360 nan 0.000 0.454 46 G N 0.776 109.568 108.800 -0.014 0.000 2.528 46 G HA2 -0.359 3.635 3.960 0.057 0.000 0.262 46 G HA3 -0.359 3.635 3.960 0.057 0.000 0.262 46 G C 0.324 175.212 174.900 -0.021 0.000 1.200 46 G CA 0.072 45.163 45.100 -0.014 0.000 0.951 46 G HN 0.267 nan 8.290 nan 0.000 0.566 47 S N 0.987 116.679 115.700 -0.012 0.000 3.456 47 S HA 0.444 4.948 4.470 0.057 0.000 0.229 47 S C 1.345 175.939 174.600 -0.010 0.000 1.416 47 S CA 0.771 58.963 58.200 -0.013 0.000 1.197 47 S CB -0.593 62.603 63.200 -0.006 0.000 1.201 47 S HN 0.539 nan 8.310 nan 0.000 0.479 48 R N -0.176 120.316 120.500 -0.013 0.000 2.504 48 R HA 0.158 4.532 4.340 0.057 0.000 0.341 48 R C 0.158 176.454 176.300 -0.007 0.000 0.905 48 R CA -0.147 55.950 56.100 -0.005 0.000 1.133 48 R CB 0.316 30.617 30.300 0.002 0.000 1.704 48 R HN 0.307 nan 8.270 nan 0.000 0.503 49 S N 2.515 118.197 115.700 -0.029 0.000 2.564 49 S HA 0.149 4.653 4.470 0.057 0.000 0.278 49 S C -1.366 173.202 174.600 -0.052 0.000 1.333 49 S CA -1.175 56.996 58.200 -0.048 0.000 1.048 49 S CB 0.847 63.965 63.200 -0.136 0.000 0.900 49 S HN 0.067 nan 8.310 nan 0.000 0.505 50 P HA 0.175 nan 4.420 nan 0.000 0.249 50 P C -0.093 177.198 177.300 -0.015 0.000 1.229 50 P CA 0.072 63.184 63.100 0.020 0.000 0.788 50 P CB -0.121 31.630 31.700 0.086 0.000 1.072 51 A N 0.772 123.474 122.820 -0.197 0.000 2.409 51 A HA 0.191 4.546 4.320 0.057 0.000 0.262 51 A C 0.915 178.410 177.584 -0.147 0.000 1.113 51 A CA -0.169 51.681 52.037 -0.313 0.000 0.790 51 A CB 0.218 18.546 19.000 -1.120 0.000 1.046 51 A HN -0.050 nan 8.150 nan 0.000 0.496 52 D N 1.008 121.396 120.400 -0.020 0.000 2.323 52 D HA 0.148 4.822 4.640 0.057 0.000 0.218 52 D C -0.015 176.330 176.300 0.075 0.000 0.973 52 D CA 1.120 55.139 54.000 0.032 0.000 0.890 52 D CB 0.571 41.412 40.800 0.069 0.000 1.011 52 D HN 0.287 nan 8.370 nan 0.000 0.499 53 V N 1.142 121.138 119.914 0.136 0.000 2.841 53 V HA 0.299 4.454 4.120 0.057 0.000 0.310 53 V C -1.378 174.899 176.094 0.305 0.000 1.090 53 V CA -0.933 61.490 62.300 0.205 0.000 0.930 53 V CB 3.053 35.042 31.823 0.276 0.000 1.014 53 V HN -0.065 nan 8.190 nan 0.000 0.425 54 F N 4.819 124.826 119.950 0.095 0.000 2.403 54 F HA 0.532 5.096 4.527 0.062 0.000 0.355 54 F C -1.053 174.840 175.800 0.155 0.000 1.119 54 F CA -1.736 56.347 58.000 0.138 0.000 1.007 54 F CB 0.966 40.014 39.000 0.081 0.000 1.194 54 F HN 0.526 nan 8.300 nan 0.000 0.443 55 Y N 5.158 125.533 120.300 0.124 0.000 2.594 55 Y HA 0.420 5.001 4.550 0.052 0.000 0.342 55 Y C -0.157 175.543 175.900 -0.334 0.000 1.010 55 Y CA -0.550 57.479 58.100 -0.118 0.000 1.270 55 Y CB 0.448 38.926 38.460 0.030 0.000 1.125 55 Y HN 0.534 nan 8.280 nan 0.000 0.513 56 S N 3.763 119.211 115.700 -0.420 0.000 2.525 56 S HA 0.239 4.743 4.470 0.057 0.000 0.290 56 S C 0.744 175.263 174.600 -0.135 0.000 1.152 56 S CA -0.694 57.194 58.200 -0.520 0.000 1.072 56 S CB 0.660 63.244 63.200 -1.027 0.000 1.027 56 S HN 0.762 nan 8.310 nan 0.000 0.500 57 E N 3.328 123.486 120.200 -0.069 0.000 2.465 57 E HA 0.128 4.512 4.350 0.057 0.000 0.191 57 E C -0.438 176.135 176.600 -0.046 0.000 1.053 57 E CA 0.176 56.557 56.400 -0.031 0.000 0.869 57 E CB 0.082 29.763 29.700 -0.031 0.000 0.977 57 E HN 0.642 nan 8.360 nan 0.000 0.483 58 Q N 0.224 119.968 119.800 -0.092 0.000 2.305 58 Q HA 0.345 4.719 4.340 0.057 0.000 0.271 58 Q C 0.528 176.410 176.000 -0.195 0.000 1.046 58 Q CA -0.615 55.134 55.803 -0.090 0.000 0.798 58 Q CB 2.037 30.758 28.738 -0.028 0.000 1.286 58 Q HN -0.031 nan 8.270 nan 0.000 0.435 59 I N 2.087 122.529 120.570 -0.214 0.000 2.406 59 I HA -0.056 4.148 4.170 0.057 0.000 0.249 59 I C -0.981 174.919 176.117 -0.362 0.000 1.122 59 I CA 0.211 61.257 61.300 -0.424 0.000 1.431 59 I CB -1.726 36.044 38.000 -0.383 0.000 1.087 59 I HN 0.472 nan 8.210 nan 0.000 0.424 60 P HA -0.117 nan 4.420 nan 0.000 0.216 60 P C 1.737 178.998 177.300 -0.065 0.000 1.150 60 P CA 1.850 64.893 63.100 -0.095 0.000 0.837 60 P CB 0.086 31.767 31.700 -0.033 0.000 0.786 61 A N -0.890 121.910 122.820 -0.033 0.000 1.972 61 A HA -0.137 4.217 4.320 0.057 0.000 0.219 61 A C 2.088 179.740 177.584 0.114 0.000 1.169 61 A CA 1.352 53.448 52.037 0.099 0.000 0.635 61 A CB -1.509 17.636 19.000 0.241 0.000 0.810 61 A HN 0.146 nan 8.150 nan 0.000 0.446 62 L N -1.320 119.833 121.223 -0.116 0.000 2.270 62 L HA -0.007 4.367 4.340 0.057 0.000 0.210 62 L C 2.896 179.642 176.870 -0.207 0.000 1.104 62 L CA 0.702 55.413 54.840 -0.214 0.000 0.804 62 L CB -0.375 41.280 42.059 -0.674 0.000 0.937 62 L HN 0.400 nan 8.230 nan 0.000 0.450 63 A N -0.078 122.611 122.820 -0.219 0.000 1.930 63 A HA -0.109 4.245 4.320 0.057 0.000 0.215 63 A C 2.353 179.967 177.584 0.049 0.000 1.176 63 A CA 1.812 53.834 52.037 -0.025 0.000 0.632 63 A CB -0.696 18.288 19.000 -0.027 0.000 0.819 63 A HN 0.323 nan 8.150 nan 0.000 0.445 64 T N 0.779 115.351 114.554 0.030 0.000 2.708 64 T HA -0.096 4.288 4.350 0.057 0.000 0.266 64 T C 1.809 176.546 174.700 0.062 0.000 1.037 64 T CA 1.499 63.627 62.100 0.047 0.000 1.146 64 T CB -0.391 68.502 68.868 0.043 0.000 0.865 64 T HN 0.340 nan 8.240 nan 0.000 0.435 65 L N 0.868 122.137 121.223 0.078 0.000 2.093 65 L HA -0.061 4.313 4.340 0.057 0.000 0.208 65 L C 2.914 179.847 176.870 0.105 0.000 1.085 65 L CA 1.060 55.952 54.840 0.086 0.000 0.755 65 L CB -0.558 41.573 42.059 0.120 0.000 0.904 65 L HN 0.296 nan 8.230 nan 0.000 0.435 66 S N -0.038 115.748 115.700 0.144 0.000 2.368 66 S HA -0.151 4.354 4.470 0.057 0.000 0.224 66 S C 2.193 176.867 174.600 0.123 0.000 1.029 66 S CA 1.098 59.407 58.200 0.182 0.000 0.988 66 S CB -0.093 63.303 63.200 0.326 0.000 0.838 66 S HN 0.401 nan 8.310 nan 0.000 0.462 67 A N 1.142 124.026 122.820 0.107 0.000 1.948 67 A HA 0.112 4.466 4.320 0.057 0.000 0.220 67 A C 2.247 179.865 177.584 0.058 0.000 1.177 67 A CA 1.897 53.980 52.037 0.076 0.000 0.636 67 A CB -1.128 17.910 19.000 0.064 0.000 0.815 67 A HN 0.868 nan 8.150 nan 0.000 0.449 68 A N -1.473 121.381 122.820 0.056 0.000 2.251 68 A HA 0.241 4.595 4.320 0.057 0.000 0.209 68 A C 0.768 178.377 177.584 0.041 0.000 1.187 68 A CA 0.533 52.595 52.037 0.041 0.000 0.823 68 A CB -0.820 18.201 19.000 0.034 0.000 0.846 68 A HN 0.674 nan 8.150 nan 0.000 0.486 69 N N -1.266 117.467 118.700 0.054 0.000 2.693 69 N HA -0.174 4.600 4.740 0.057 0.000 0.249 69 N C 0.205 175.742 175.510 0.045 0.000 1.119 69 N CA 0.472 53.552 53.050 0.051 0.000 0.717 69 N CB -1.154 37.355 38.487 0.036 0.000 1.071 69 N HN 0.528 nan 8.380 nan 0.000 0.555 70 L N 0.113 121.364 121.223 0.048 0.000 2.645 70 L HA 0.149 4.524 4.340 0.057 0.000 0.235 70 L C 0.322 177.220 176.870 0.047 0.000 1.150 70 L CA 0.531 55.390 54.840 0.033 0.000 0.911 70 L CB -0.056 42.015 42.059 0.019 0.000 1.077 70 L HN 0.195 nan 8.230 nan 0.000 0.438 71 L N -0.510 120.756 121.223 0.070 0.000 2.346 71 L HA 0.415 4.790 4.340 0.057 0.000 0.274 71 L C -0.121 176.786 176.870 0.062 0.000 1.007 71 L CA -0.719 54.175 54.840 0.088 0.000 0.818 71 L CB 2.122 44.272 42.059 0.151 0.000 1.284 71 L HN -0.115 nan 8.230 nan 0.000 0.424 72 E N 4.274 124.506 120.200 0.053 0.000 2.343 72 E HA 0.261 4.645 4.350 0.057 0.000 0.269 72 E C -2.347 174.267 176.600 0.023 0.000 1.047 72 E CA -1.598 54.822 56.400 0.033 0.000 0.874 72 E CB 1.007 30.725 29.700 0.030 0.000 1.033 72 E HN 0.197 nan 8.360 nan 0.000 0.409 73 P HA 0.053 nan 4.420 nan 0.000 0.276 73 P C -0.737 176.547 177.300 -0.027 0.000 1.235 73 P CA 0.170 63.257 63.100 -0.022 0.000 0.772 73 P CB 0.469 32.154 31.700 -0.025 0.000 0.871 74 L N 5.648 126.839 121.223 -0.053 0.000 2.334 74 L HA 0.415 4.789 4.340 0.057 0.000 0.277 74 L C -1.615 175.220 176.870 -0.058 0.000 1.075 74 L CA -2.283 52.526 54.840 -0.052 0.000 0.804 74 L CB 0.860 42.877 42.059 -0.070 0.000 1.174 74 L HN 0.231 nan 8.230 nan 0.000 0.438 75 P HA 0.086 nan 4.420 nan 0.000 0.275 75 P C 0.198 177.469 177.300 -0.048 0.000 1.227 75 P CA -0.355 62.724 63.100 -0.036 0.000 0.781 75 P CB 1.426 33.116 31.700 -0.017 0.000 0.906 76 A N 2.787 125.578 122.820 -0.049 0.000 2.084 76 A HA -0.183 4.171 4.320 0.057 0.000 0.221 76 A C 2.389 179.948 177.584 -0.041 0.000 1.161 76 A CA 2.042 54.046 52.037 -0.054 0.000 0.653 76 A CB -1.341 17.630 19.000 -0.048 0.000 0.802 76 A HN 0.614 nan 8.150 nan 0.000 0.457 77 S N -1.365 114.319 115.700 -0.028 0.000 2.447 77 S HA -0.098 4.406 4.470 0.057 0.000 0.233 77 S C 1.764 176.354 174.600 -0.018 0.000 1.006 77 S CA 2.049 60.240 58.200 -0.015 0.000 0.957 77 S CB -0.312 62.886 63.200 -0.003 0.000 0.773 77 S HN 0.631 nan 8.310 nan 0.000 0.507 78 T N 1.231 115.766 114.554 -0.032 0.000 3.046 78 T HA 0.321 4.706 4.350 0.057 0.000 0.242 78 T C 1.669 176.332 174.700 -0.062 0.000 1.018 78 T CA 0.504 62.579 62.100 -0.041 0.000 1.131 78 T CB -0.147 68.695 68.868 -0.044 0.000 0.904 78 T HN 0.315 nan 8.240 nan 0.000 0.459 79 I N 2.315 122.839 120.570 -0.078 0.000 2.226 79 I HA -0.152 4.052 4.170 0.057 0.000 0.245 79 I C 1.808 177.874 176.117 -0.085 0.000 1.100 79 I CA 0.937 62.175 61.300 -0.103 0.000 1.374 79 I CB -0.359 37.559 38.000 -0.137 0.000 1.057 79 I HN 0.164 nan 8.210 nan 0.000 0.413 80 N N 0.885 119.546 118.700 -0.066 0.000 2.571 80 N HA -0.099 4.676 4.740 0.057 0.000 0.189 80 N C 1.223 176.710 175.510 -0.039 0.000 1.154 80 N CA 0.605 53.623 53.050 -0.053 0.000 0.907 80 N CB -0.157 38.306 38.487 -0.040 0.000 0.977 80 N HN 0.412 nan 8.380 nan 0.000 0.449 81 E N -0.276 119.901 120.200 -0.039 0.000 2.502 81 E HA 0.015 4.399 4.350 0.057 0.000 0.194 81 E C 0.809 177.389 176.600 -0.033 0.000 1.062 81 E CA 0.586 56.971 56.400 -0.025 0.000 0.867 81 E CB 0.301 29.984 29.700 -0.029 0.000 0.888 81 E HN 0.498 nan 8.360 nan 0.000 0.510 82 T N -3.437 111.089 114.554 -0.046 0.000 3.328 82 T HA 0.138 4.522 4.350 0.057 0.000 0.297 82 T C 0.563 175.230 174.700 -0.055 0.000 0.882 82 T CA -0.584 61.491 62.100 -0.043 0.000 0.906 82 T CB 0.007 68.852 68.868 -0.038 0.000 1.210 82 T HN -0.174 nan 8.240 nan 0.000 0.631 83 R N 2.063 122.524 120.500 -0.065 0.000 2.561 83 R HA 0.492 4.866 4.340 0.057 0.000 0.347 83 R C 0.472 176.732 176.300 -0.066 0.000 0.916 83 R CA 0.897 56.952 56.100 -0.074 0.000 1.063 83 R CB -0.643 29.615 30.300 -0.070 0.000 0.916 83 R HN 0.585 nan 8.270 nan 0.000 0.410 84 G N 2.528 111.285 108.800 -0.073 0.000 2.658 84 G HA2 0.347 4.341 3.960 0.057 0.000 0.292 84 G HA3 0.347 4.341 3.960 0.057 0.000 0.292 84 G C -1.402 173.462 174.900 -0.060 0.000 1.320 84 G CA -0.918 44.147 45.100 -0.057 0.000 0.933 84 G HN 0.436 nan 8.290 nan 0.000 0.476 85 K N 0.180 120.557 120.400 -0.040 0.000 2.294 85 K HA 0.464 4.819 4.320 0.057 0.000 0.288 85 K C 1.046 177.629 176.600 -0.029 0.000 1.072 85 K CA 0.749 57.017 56.287 -0.033 0.000 0.960 85 K CB -0.094 32.393 32.500 -0.021 0.000 1.043 85 K HN 1.631 nan 8.250 nan 0.000 0.455 86 G N 2.211 110.984 108.800 -0.046 0.000 2.141 86 G HA2 -0.213 3.781 3.960 0.057 0.000 0.242 86 G HA3 -0.213 3.781 3.960 0.057 0.000 0.242 86 G C -0.177 174.649 174.900 -0.124 0.000 0.982 86 G CA 0.030 45.104 45.100 -0.042 0.000 0.662 86 G HN 0.523 nan 8.290 nan 0.000 0.527 87 V N 1.441 121.234 119.914 -0.202 0.000 2.607 87 V HA 0.436 4.591 4.120 0.057 0.000 0.289 87 V C -1.267 174.621 176.094 -0.344 0.000 1.053 87 V CA -1.417 60.615 62.300 -0.447 0.000 0.996 87 V CB 1.312 32.958 31.823 -0.295 0.000 0.995 87 V HN 0.133 nan 8.190 nan 0.000 0.476 88 P HA 0.096 nan 4.420 nan 0.000 0.262 88 P C -0.853 176.469 177.300 0.037 0.000 1.182 88 P CA 0.315 63.384 63.100 -0.051 0.000 0.761 88 P CB 0.244 31.975 31.700 0.053 0.000 0.795 89 V N 0.410 120.329 119.914 0.009 0.000 2.487 89 V HA 0.791 4.945 4.120 0.057 0.000 0.298 89 V C -0.124 175.736 176.094 -0.390 0.000 1.028 89 V CA -1.497 60.671 62.300 -0.220 0.000 0.860 89 V CB 1.525 33.252 31.823 -0.160 0.000 0.991 89 V HN 0.563 nan 8.190 nan 0.000 0.427 90 A N 3.619 125.871 122.820 -0.946 0.000 2.404 90 A HA 0.721 5.076 4.320 0.057 0.000 0.273 90 A C 1.361 178.690 177.584 -0.424 0.000 1.144 90 A CA 0.160 51.587 52.037 -1.016 0.000 0.806 90 A CB 0.806 18.745 19.000 -1.769 0.000 1.080 90 A HN 1.922 nan 8.150 nan 0.000 0.509 91 A N 2.585 125.291 122.820 -0.191 0.000 2.119 91 A HA 0.017 4.372 4.320 0.057 0.000 0.217 91 A C 1.674 179.195 177.584 -0.104 0.000 1.153 91 A CA 1.413 53.388 52.037 -0.105 0.000 0.692 91 A CB -0.085 18.901 19.000 -0.024 0.000 0.799 91 A HN 0.796 nan 8.150 nan 0.000 0.458 92 K N -0.651 119.670 120.400 -0.132 0.000 2.402 92 K HA 0.070 4.424 4.320 0.057 0.000 0.203 92 K C -0.244 176.257 176.600 -0.165 0.000 1.077 92 K CA 0.319 56.547 56.287 -0.097 0.000 1.051 92 K CB 0.409 32.896 32.500 -0.022 0.000 0.907 92 K HN 0.512 nan 8.250 nan 0.000 0.554 93 K N 0.563 120.772 120.400 -0.318 0.000 3.012 93 K HA -0.216 4.138 4.320 0.057 0.000 0.259 93 K C -1.113 175.320 176.600 -0.279 0.000 0.989 93 K CA 1.578 57.633 56.287 -0.385 0.000 0.728 93 K CB -2.242 30.104 32.500 -0.257 0.000 1.260 93 K HN 0.261 nan 8.250 nan 0.000 0.480 94 D N 0.068 120.326 120.400 -0.236 0.000 2.342 94 D HA 0.098 4.772 4.640 0.057 0.000 0.221 94 D C 0.602 176.963 176.300 0.103 0.000 1.101 94 D CA 0.180 54.164 54.000 -0.027 0.000 0.837 94 D CB -0.110 40.736 40.800 0.077 0.000 0.938 94 D HN 0.572 nan 8.370 nan 0.000 0.508 95 W N -1.015 120.263 121.300 -0.037 0.000 3.005 95 W HA 0.684 5.380 4.660 0.059 0.000 0.343 95 W C -2.212 174.257 176.519 -0.083 0.000 1.243 95 W CA -1.368 55.940 57.345 -0.062 0.000 1.186 95 W CB 0.707 30.134 29.460 -0.056 0.000 1.453 95 W HN -0.270 nan 8.180 nan 0.000 0.575 96 V N 1.421 121.521 119.914 0.310 0.000 2.932 96 V HA 0.749 4.903 4.120 0.057 0.000 0.307 96 V C -0.522 175.710 176.094 0.230 0.000 1.147 96 V CA -0.392 61.991 62.300 0.138 0.000 0.951 96 V CB 1.442 33.242 31.823 -0.039 0.000 1.031 96 V HN 1.040 nan 8.190 nan 0.000 0.426 97 A N 5.614 128.560 122.820 0.211 0.000 2.388 97 A HA 0.677 5.031 4.320 0.057 0.000 0.257 97 A C 0.285 177.890 177.584 0.034 0.000 1.095 97 A CA -0.040 52.078 52.037 0.136 0.000 0.791 97 A CB 0.591 19.637 19.000 0.077 0.000 1.029 97 A HN 1.016 nan 8.150 nan 0.000 0.489 98 L N 1.269 122.509 121.223 0.029 0.000 2.638 98 L HA 0.195 4.570 4.340 0.057 0.000 0.195 98 L C 1.013 177.919 176.870 0.061 0.000 1.065 98 L CA 0.761 55.593 54.840 -0.013 0.000 0.859 98 L CB -0.161 41.821 42.059 -0.128 0.000 1.269 98 L HN 0.812 nan 8.230 nan 0.000 0.484 99 S N -1.110 114.657 115.700 0.111 0.000 2.806 99 S HA 0.856 5.360 4.470 0.057 0.000 0.306 99 S C -0.475 174.210 174.600 0.141 0.000 1.167 99 S CA -0.352 57.925 58.200 0.130 0.000 0.847 99 S CB 2.036 65.289 63.200 0.088 0.000 1.216 99 S HN 0.122 nan 8.310 nan 0.000 0.532 100 G N -0.257 108.586 108.800 0.072 0.000 2.706 100 G HA2 0.644 4.639 3.960 0.057 0.000 0.297 100 G HA3 0.644 4.639 3.960 0.057 0.000 0.297 100 G C -1.647 173.253 174.900 -0.000 0.000 1.403 100 G CA -0.952 44.071 45.100 -0.128 0.000 0.954 100 G HN 0.644 nan 8.290 nan 0.000 0.500 101 R N 0.172 120.644 120.500 -0.048 0.000 2.604 101 R HA 0.749 5.124 4.340 0.057 0.000 0.287 101 R C -0.246 176.066 176.300 0.020 0.000 0.970 101 R CA -0.582 55.591 56.100 0.122 0.000 0.946 101 R CB 2.135 32.553 30.300 0.197 0.000 1.127 101 R HN 0.474 nan 8.270 nan 0.000 0.473 102 S N 0.625 116.391 115.700 0.109 0.000 2.532 102 S HA 0.433 4.937 4.470 0.057 0.000 0.301 102 S C -0.688 173.963 174.600 0.084 0.000 1.083 102 S CA -0.827 57.399 58.200 0.044 0.000 1.025 102 S CB 0.901 64.142 63.200 0.068 0.000 1.056 102 S HN 0.352 nan 8.310 nan 0.000 0.494 103 R N 2.417 122.943 120.500 0.044 0.000 2.340 103 R HA 0.518 4.893 4.340 0.057 0.000 0.300 103 R C -0.798 175.501 176.300 -0.003 0.000 1.069 103 R CA -0.104 56.014 56.100 0.031 0.000 0.984 103 R CB 0.869 31.181 30.300 0.020 0.000 1.003 103 R HN 0.478 nan 8.270 nan 0.000 0.459 104 V N 2.253 122.126 119.914 -0.069 0.000 3.160 104 V HA 0.448 4.603 4.120 0.057 0.000 0.310 104 V C -0.483 175.490 176.094 -0.202 0.000 1.181 104 V CA -0.936 61.230 62.300 -0.223 0.000 1.047 104 V CB 2.660 34.258 31.823 -0.375 0.000 1.068 104 V HN 0.357 nan 8.190 nan 0.000 0.441 105 V N 1.748 121.506 119.914 -0.260 0.000 2.376 105 V HA 0.426 4.580 4.120 0.057 0.000 0.287 105 V C -0.342 175.638 176.094 -0.189 0.000 1.015 105 V CA -0.555 61.621 62.300 -0.207 0.000 0.834 105 V CB 1.663 33.386 31.823 -0.167 0.000 1.001 105 V HN 0.609 nan 8.190 nan 0.000 0.428 106 V N 8.150 127.944 119.914 -0.200 0.000 2.465 106 V HA 0.670 4.824 4.120 0.057 0.000 0.279 106 V C -0.773 175.261 176.094 -0.101 0.000 1.045 106 V CA -0.108 62.045 62.300 -0.246 0.000 0.938 106 V CB 1.181 32.862 31.823 -0.235 0.000 0.986 106 V HN 0.832 nan 8.190 nan 0.000 0.467 107 Y N 3.048 123.247 120.300 -0.169 0.000 2.576 107 Y HA 0.685 5.268 4.550 0.055 0.000 0.346 107 Y C -0.579 175.314 175.900 -0.011 0.000 1.018 107 Y CA -1.867 56.193 58.100 -0.067 0.000 1.050 107 Y CB 1.238 39.684 38.460 -0.024 0.000 1.280 107 Y HN 0.537 nan 8.280 nan 0.000 0.474 108 D N 1.773 122.244 120.400 0.118 0.000 2.352 108 D HA 0.076 4.750 4.640 0.057 0.000 0.245 108 D C 1.089 177.493 176.300 0.173 0.000 1.224 108 D CA 0.217 54.270 54.000 0.087 0.000 0.879 108 D CB 1.229 42.085 40.800 0.093 0.000 1.057 108 D HN 0.808 nan 8.370 nan 0.000 0.491 109 T N 1.373 115.984 114.554 0.096 0.000 3.139 109 T HA -0.055 4.329 4.350 0.057 0.000 0.267 109 T C 1.430 176.226 174.700 0.160 0.000 1.164 109 T CA 0.651 62.859 62.100 0.180 0.000 1.075 109 T CB -0.039 68.894 68.868 0.108 0.000 0.904 109 T HN 0.338 nan 8.240 nan 0.000 0.540 110 R N 0.024 120.599 120.500 0.124 0.000 2.223 110 R HA 0.287 4.661 4.340 0.057 0.000 0.198 110 R C 2.318 178.661 176.300 0.072 0.000 0.984 110 R CA 0.447 56.592 56.100 0.075 0.000 1.018 110 R CB 0.218 30.524 30.300 0.010 0.000 0.945 110 R HN 0.370 nan 8.270 nan 0.000 0.479 111 K N -0.460 120.000 120.400 0.101 0.000 2.325 111 K HA 0.252 4.607 4.320 0.057 0.000 0.203 111 K C 0.301 176.965 176.600 0.108 0.000 1.128 111 K CA 0.377 56.717 56.287 0.088 0.000 0.931 111 K CB 0.652 33.203 32.500 0.084 0.000 1.125 111 K HN -0.057 nan 8.250 nan 0.000 0.487 112 L N 0.897 122.232 121.223 0.186 0.000 2.333 112 L HA 0.365 4.739 4.340 0.057 0.000 0.269 112 L C -0.521 176.450 176.870 0.169 0.000 1.010 112 L CA -0.704 54.227 54.840 0.151 0.000 0.818 112 L CB 2.176 44.335 42.059 0.166 0.000 1.306 112 L HN -0.047 nan 8.230 nan 0.000 0.430 113 S N -0.287 115.407 115.700 -0.010 0.000 2.600 113 S HA 0.185 4.689 4.470 0.057 0.000 0.300 113 S C 0.508 174.936 174.600 -0.286 0.000 1.087 113 S CA -0.593 57.601 58.200 -0.010 0.000 0.965 113 S CB 2.024 65.253 63.200 0.048 0.000 1.089 113 S HN 0.656 nan 8.310 nan 0.000 0.496 114 E N 1.887 121.961 120.200 -0.209 0.000 2.187 114 E HA -0.214 4.170 4.350 0.057 0.000 0.199 114 E C 1.697 178.223 176.600 -0.123 0.000 1.004 114 E CA 1.607 57.880 56.400 -0.212 0.000 0.813 114 E CB -0.030 29.681 29.700 0.018 0.000 0.736 114 E HN 0.571 nan 8.360 nan 0.000 0.468 115 K N -0.146 120.217 120.400 -0.062 0.000 2.283 115 K HA -0.127 4.227 4.320 0.057 0.000 0.202 115 K C 0.571 177.158 176.600 -0.022 0.000 1.048 115 K CA 1.498 57.771 56.287 -0.022 0.000 0.948 115 K CB 0.120 32.619 32.500 -0.002 0.000 0.742 115 K HN 0.138 nan 8.250 nan 0.000 0.458 116 D N 0.500 120.874 120.400 -0.045 0.000 2.350 116 D HA -0.008 4.666 4.640 0.057 0.000 0.213 116 D C 0.285 176.650 176.300 0.108 0.000 1.031 116 D CA 0.099 54.107 54.000 0.013 0.000 0.861 116 D CB 0.345 41.149 40.800 0.007 0.000 0.926 116 D HN 0.088 nan 8.370 nan 0.000 0.520 117 L N 1.920 123.160 121.223 0.027 0.000 2.417 117 L HA 0.115 4.490 4.340 0.057 0.000 0.268 117 L C 1.078 177.997 176.870 0.080 0.000 1.158 117 L CA 0.039 54.946 54.840 0.111 0.000 0.819 117 L CB 0.416 42.455 42.059 -0.033 0.000 1.112 117 L HN -0.141 nan 8.230 nan 0.000 0.458 118 E N 2.345 122.551 120.200 0.009 0.000 2.415 118 E HA -0.025 4.359 4.350 0.057 0.000 0.262 118 E C 0.492 177.030 176.600 -0.103 0.000 1.038 118 E CA -0.115 56.189 56.400 -0.159 0.000 0.921 118 E CB 0.840 30.169 29.700 -0.618 0.000 0.950 118 E HN 0.240 nan 8.360 nan 0.000 0.438 119 K N 0.613 120.978 120.400 -0.058 0.000 2.505 119 K HA 0.063 4.417 4.320 0.057 0.000 0.192 119 K C 0.284 176.880 176.600 -0.007 0.000 1.025 119 K CA 0.110 56.402 56.287 0.009 0.000 1.086 119 K CB 0.224 32.739 32.500 0.025 0.000 0.840 119 K HN 0.282 nan 8.250 nan 0.000 0.514 120 S N -0.697 114.945 115.700 -0.097 0.000 2.548 120 S HA 0.115 4.619 4.470 0.057 0.000 0.278 120 S C 0.645 175.129 174.600 -0.194 0.000 1.150 120 S CA -0.588 57.549 58.200 -0.104 0.000 0.907 120 S CB 1.289 64.436 63.200 -0.088 0.000 1.108 120 S HN -0.073 nan 8.310 nan 0.000 0.459 121 V N 3.927 123.782 119.914 -0.099 0.000 2.913 121 V HA 0.086 4.240 4.120 0.057 0.000 0.260 121 V C 1.733 177.876 176.094 0.082 0.000 1.098 121 V CA 1.334 63.666 62.300 0.053 0.000 1.121 121 V CB -1.071 30.783 31.823 0.051 0.000 0.714 121 V HN 0.795 nan 8.190 nan 0.000 0.487 122 L N 0.749 121.920 121.223 -0.087 0.000 2.291 122 L HA 0.008 4.382 4.340 0.057 0.000 0.214 122 L C 2.225 179.193 176.870 0.163 0.000 1.120 122 L CA 1.050 55.919 54.840 0.047 0.000 0.799 122 L CB -0.784 41.240 42.059 -0.058 0.000 0.925 122 L HN 0.386 nan 8.230 nan 0.000 0.446 123 N N -0.628 118.049 118.700 -0.039 0.000 2.550 123 N HA -0.135 4.639 4.740 0.057 0.000 0.186 123 N C 1.363 176.841 175.510 -0.052 0.000 1.110 123 N CA 0.830 53.842 53.050 -0.064 0.000 0.912 123 N CB -0.093 38.298 38.487 -0.160 0.000 0.968 123 N HN 0.353 nan 8.380 nan 0.000 0.448 124 Y N 0.898 121.217 120.300 0.032 0.000 2.561 124 Y HA 0.169 4.750 4.550 0.052 0.000 0.291 124 Y C 1.380 177.347 175.900 0.112 0.000 1.141 124 Y CA -0.366 57.635 58.100 -0.165 0.000 1.303 124 Y CB -0.149 38.146 38.460 -0.275 0.000 1.015 124 Y HN -0.049 nan 8.280 nan 0.000 0.547 125 A N 0.862 123.870 122.820 0.314 0.000 3.215 125 A HA 0.500 4.854 4.320 0.057 0.000 0.269 125 A C 0.126 177.974 177.584 0.440 0.000 1.517 125 A CA 0.122 52.371 52.037 0.353 0.000 1.221 125 A CB -1.151 17.966 19.000 0.194 0.000 1.160 125 A HN 0.206 nan 8.150 nan 0.000 0.620 126 T N -2.952 111.736 114.554 0.223 0.000 2.868 126 T HA 0.550 4.934 4.350 0.057 0.000 0.306 126 T C -2.414 171.769 174.700 -0.863 0.000 1.224 126 T CA -1.255 60.690 62.100 -0.258 0.000 1.012 126 T CB 1.872 70.733 68.868 -0.011 0.000 1.221 126 T HN -0.029 nan 8.240 nan 0.000 0.499 127 P HA -0.242 nan 4.420 nan 0.000 0.217 127 P C 1.402 178.499 177.300 -0.339 0.000 1.151 127 P CA 1.354 64.024 63.100 -0.716 0.000 0.849 127 P CB 0.141 31.621 31.700 -0.367 0.000 0.787 128 K N -0.690 119.548 120.400 -0.270 0.000 2.207 128 K HA -0.181 4.174 4.320 0.057 0.000 0.208 128 K C 0.798 177.113 176.600 -0.476 0.000 1.046 128 K CA 1.639 57.720 56.287 -0.343 0.000 0.929 128 K CB -0.464 31.830 32.500 -0.344 0.000 0.720 128 K HN 0.225 nan 8.250 nan 0.000 0.463 129 W N 1.434 122.708 121.300 -0.044 0.000 2.862 129 W HA 0.243 4.942 4.660 0.065 0.000 0.426 129 W C -0.351 176.219 176.519 0.084 0.000 0.950 129 W CA -0.969 56.415 57.345 0.065 0.000 2.150 129 W CB 0.432 30.001 29.460 0.182 0.000 1.161 129 W HN -0.171 nan 8.180 nan 0.000 0.696 130 K N 1.993 122.481 120.400 0.146 0.000 2.430 130 K HA -0.076 4.278 4.320 0.057 0.000 0.280 130 K C 0.928 177.629 176.600 0.168 0.000 1.063 130 K CA 0.812 57.213 56.287 0.191 0.000 1.071 130 K CB -0.191 32.362 32.500 0.088 0.000 0.899 130 K HN 0.117 nan 8.250 nan 0.000 0.473 131 N N 2.978 121.795 118.700 0.194 0.000 2.678 131 N HA -0.254 4.520 4.740 0.057 0.000 0.250 131 N C -0.105 175.507 175.510 0.171 0.000 1.136 131 N CA 1.275 54.415 53.050 0.150 0.000 0.757 131 N CB -0.543 38.000 38.487 0.093 0.000 1.135 131 N HN 0.704 nan 8.380 nan 0.000 0.565 132 R N -0.690 119.959 120.500 0.248 0.000 2.316 132 R HA 0.253 4.627 4.340 0.057 0.000 0.201 132 R C 0.406 176.936 176.300 0.382 0.000 0.888 132 R CA -0.108 56.176 56.100 0.306 0.000 1.041 132 R CB 0.703 31.190 30.300 0.311 0.000 1.115 132 R HN 0.147 nan 8.270 nan 0.000 0.559 133 I N 0.494 121.268 120.570 0.341 0.000 2.433 133 I HA 0.445 4.649 4.170 0.057 0.000 0.292 133 I C -0.516 175.701 176.117 0.166 0.000 1.001 133 I CA -0.674 60.706 61.300 0.133 0.000 1.119 133 I CB 1.777 39.732 38.000 -0.075 0.000 1.289 133 I HN 0.009 nan 8.210 nan 0.000 0.438 134 G N 6.396 115.265 108.800 0.115 0.000 2.420 134 G HA2 0.625 4.619 3.960 0.057 0.000 0.331 134 G HA3 0.625 4.619 3.960 0.057 0.000 0.331 134 G C -1.746 173.264 174.900 0.184 0.000 1.168 134 G CA -0.433 44.816 45.100 0.249 0.000 0.936 134 G HN 0.679 nan 8.290 nan 0.000 0.479 135 Y N -1.379 118.908 120.300 -0.022 0.000 2.625 135 Y HA 0.702 5.285 4.550 0.055 0.000 0.338 135 Y C -1.089 174.651 175.900 -0.268 0.000 1.123 135 Y CA -1.951 56.014 58.100 -0.227 0.000 1.046 135 Y CB 1.482 39.686 38.460 -0.427 0.000 1.299 135 Y HN 0.374 nan 8.280 nan 0.000 0.464 136 V N 3.212 122.892 119.914 -0.390 0.000 2.266 136 V HA 0.284 4.439 4.120 0.057 0.000 0.271 136 V C -1.812 173.982 176.094 -0.499 0.000 1.032 136 V CA -1.532 60.542 62.300 -0.376 0.000 0.806 136 V CB 1.082 32.800 31.823 -0.176 0.000 1.052 136 V HN 0.800 nan 8.190 nan 0.000 0.449 137 P HA -0.108 nan 4.420 nan 0.000 0.231 137 P C 1.101 178.441 177.300 0.067 0.000 1.158 137 P CA 1.234 64.167 63.100 -0.279 0.000 0.763 137 P CB 0.151 31.798 31.700 -0.088 0.000 0.805 138 T N -5.272 109.279 114.554 -0.005 0.000 3.069 138 T HA 0.142 4.526 4.350 0.057 0.000 0.252 138 T C 0.853 175.613 174.700 0.099 0.000 1.053 138 T CA -0.284 61.850 62.100 0.056 0.000 0.964 138 T CB -0.429 68.440 68.868 0.001 0.000 1.005 138 T HN -0.035 nan 8.240 nan 0.000 0.532 139 S N 0.085 115.867 115.700 0.137 0.000 2.584 139 S HA 0.542 5.047 4.470 0.057 0.000 0.273 139 S C 1.668 176.399 174.600 0.219 0.000 1.311 139 S CA -0.142 58.159 58.200 0.168 0.000 1.034 139 S CB 0.784 64.085 63.200 0.167 0.000 0.939 139 S HN 0.431 nan 8.310 nan 0.000 0.513 140 G N 2.688 111.589 108.800 0.167 0.000 2.421 140 G HA2 0.026 4.020 3.960 0.057 0.000 0.217 140 G HA3 0.026 4.020 3.960 0.057 0.000 0.217 140 G C 1.488 176.476 174.900 0.147 0.000 1.143 140 G CA 0.661 45.845 45.100 0.140 0.000 0.784 140 G HN 0.917 nan 8.290 nan 0.000 0.541 141 A N 0.450 123.378 122.820 0.179 0.000 1.930 141 A HA 0.096 4.450 4.320 0.057 0.000 0.217 141 A C 2.094 179.797 177.584 0.199 0.000 1.175 141 A CA 1.345 53.484 52.037 0.171 0.000 0.627 141 A CB -0.494 18.625 19.000 0.198 0.000 0.815 141 A HN 0.372 nan 8.150 nan 0.000 0.443 142 F N -0.072 119.946 119.950 0.114 0.000 2.234 142 F HA -0.065 4.503 4.527 0.069 0.000 0.299 142 F C 1.720 177.613 175.800 0.154 0.000 1.087 142 F CA 1.305 59.398 58.000 0.154 0.000 1.340 142 F CB -0.194 38.900 39.000 0.157 0.000 1.031 142 F HN 0.199 nan 8.300 nan 0.000 0.500 143 L N 0.423 121.690 121.223 0.074 0.000 2.072 143 L HA -0.091 4.283 4.340 0.057 0.000 0.205 143 L C 2.249 179.088 176.870 -0.051 0.000 1.079 143 L CA 1.676 56.504 54.840 -0.021 0.000 0.752 143 L CB -0.846 41.251 42.059 0.062 0.000 0.906 143 L HN -0.026 nan 8.230 nan 0.000 0.436 144 E N -0.596 119.603 120.200 -0.001 0.000 2.265 144 E HA -0.258 4.126 4.350 0.057 0.000 0.196 144 E C 2.006 178.572 176.600 -0.056 0.000 0.996 144 E CA 0.831 57.225 56.400 -0.010 0.000 0.832 144 E CB -0.061 29.652 29.700 0.022 0.000 0.756 144 E HN 0.543 nan 8.360 nan 0.000 0.491 145 Q N 0.768 120.514 119.800 -0.089 0.000 2.096 145 Q HA -0.006 4.369 4.340 0.057 0.000 0.197 145 Q C 2.077 177.926 176.000 -0.252 0.000 0.964 145 Q CA 0.962 56.669 55.803 -0.161 0.000 0.838 145 Q CB -0.171 28.494 28.738 -0.123 0.000 0.906 145 Q HN 0.291 nan 8.270 nan 0.000 0.444 146 I N -0.405 120.028 120.570 -0.228 0.000 2.286 146 I HA -0.223 3.981 4.170 0.057 0.000 0.248 146 I C 1.977 178.013 176.117 -0.135 0.000 1.115 146 I CA 0.723 61.923 61.300 -0.166 0.000 1.392 146 I CB -0.292 37.624 38.000 -0.140 0.000 1.065 146 I HN 0.039 nan 8.210 nan 0.000 0.418 147 V N 1.207 121.060 119.914 -0.102 0.000 2.407 147 V HA -0.278 3.877 4.120 0.057 0.000 0.248 147 V C 2.691 178.754 176.094 -0.052 0.000 1.055 147 V CA 2.036 64.305 62.300 -0.052 0.000 1.049 147 V CB -0.943 30.867 31.823 -0.022 0.000 0.662 147 V HN 0.509 nan 8.190 nan 0.000 0.455 148 A N -0.428 122.341 122.820 -0.085 0.000 2.016 148 A HA -0.022 4.332 4.320 0.057 0.000 0.217 148 A C 2.136 179.653 177.584 -0.112 0.000 1.162 148 A CA 1.203 53.190 52.037 -0.083 0.000 0.662 148 A CB -0.404 18.540 19.000 -0.093 0.000 0.812 148 A HN 0.515 nan 8.150 nan 0.000 0.450 149 I N -0.535 119.932 120.570 -0.171 0.000 2.353 149 I HA -0.159 4.045 4.170 0.057 0.000 0.248 149 I C 2.207 178.266 176.117 -0.097 0.000 1.119 149 I CA 0.777 61.962 61.300 -0.191 0.000 1.417 149 I CB -0.229 37.584 38.000 -0.312 0.000 1.078 149 I HN 0.126 nan 8.210 nan 0.000 0.421 150 V N 1.094 120.971 119.914 -0.062 0.000 2.358 150 V HA -0.249 3.905 4.120 0.057 0.000 0.246 150 V C 2.408 178.511 176.094 0.015 0.000 1.047 150 V CA 1.803 64.105 62.300 0.003 0.000 1.035 150 V CB -0.632 31.220 31.823 0.048 0.000 0.658 150 V HN 0.375 nan 8.190 nan 0.000 0.452 151 K N -0.133 120.268 120.400 0.001 0.000 2.025 151 K HA -0.041 4.313 4.320 0.057 0.000 0.207 151 K C 2.104 178.698 176.600 -0.011 0.000 1.049 151 K CA 1.283 57.572 56.287 0.003 0.000 0.933 151 K CB -0.260 32.242 32.500 0.002 0.000 0.714 151 K HN 0.323 nan 8.250 nan 0.000 0.438 152 L N 0.617 121.822 121.223 -0.030 0.000 2.072 152 L HA -0.118 4.256 4.340 0.057 0.000 0.205 152 L C 2.014 178.863 176.870 -0.035 0.000 1.079 152 L CA 1.015 55.833 54.840 -0.036 0.000 0.752 152 L CB -0.068 41.958 42.059 -0.056 0.000 0.906 152 L HN 0.038 nan 8.230 nan 0.000 0.436 153 K N -0.466 119.908 120.400 -0.043 0.000 2.391 153 K HA 0.347 4.702 4.320 0.057 0.000 0.197 153 K C 0.599 177.192 176.600 -0.012 0.000 1.087 153 K CA 0.735 57.001 56.287 -0.035 0.000 1.012 153 K CB 1.025 33.489 32.500 -0.060 0.000 0.925 153 K HN 0.242 nan 8.250 nan 0.000 0.547 154 G N 2.010 110.811 108.800 0.002 0.000 2.675 154 G HA2 -0.195 3.799 3.960 0.057 0.000 0.686 154 G HA3 -0.195 3.799 3.960 0.057 0.000 0.686 154 G C 0.414 175.340 174.900 0.043 0.000 1.215 154 G CA -0.067 45.049 45.100 0.026 0.000 0.777 154 G HN 0.002 nan 8.290 nan 0.000 0.638 155 E N 0.536 120.787 120.200 0.084 0.000 2.086 155 E HA -0.239 4.145 4.350 0.057 0.000 0.200 155 E C 2.701 179.337 176.600 0.060 0.000 1.012 155 E CA 2.711 59.172 56.400 0.102 0.000 0.812 155 E CB -0.445 29.358 29.700 0.170 0.000 0.743 155 E HN 1.306 nan 8.360 nan 0.000 0.453 156 A N 1.650 124.501 122.820 0.052 0.000 1.849 156 A HA -0.203 4.151 4.320 0.057 0.000 0.217 156 A C 2.586 180.201 177.584 0.051 0.000 1.202 156 A CA 3.141 55.206 52.037 0.046 0.000 0.629 156 A CB -1.307 17.715 19.000 0.037 0.000 0.834 156 A HN 0.453 nan 8.150 nan 0.000 0.447 157 A N -0.371 122.473 122.820 0.041 0.000 1.915 157 A HA -0.036 4.318 4.320 0.057 0.000 0.220 157 A C 2.556 180.191 177.584 0.084 0.000 1.198 157 A CA 3.053 55.117 52.037 0.044 0.000 0.647 157 A CB -1.268 17.733 19.000 0.001 0.000 0.825 157 A HN 1.360 nan 8.150 nan 0.000 0.456 158 A N -1.049 121.807 122.820 0.061 0.000 1.902 158 A HA -0.031 4.323 4.320 0.057 0.000 0.217 158 A C 2.158 179.842 177.584 0.168 0.000 1.181 158 A CA 1.839 53.940 52.037 0.107 0.000 0.623 158 A CB -0.546 18.465 19.000 0.018 0.000 0.818 158 A HN 0.778 nan 8.150 nan 0.000 0.443 159 L N -0.156 121.121 121.223 0.091 0.000 2.109 159 L HA -0.008 4.366 4.340 0.057 0.000 0.207 159 L C 2.214 179.128 176.870 0.073 0.000 1.086 159 L CA 2.392 57.269 54.840 0.062 0.000 0.760 159 L CB -0.484 41.596 42.059 0.036 0.000 0.910 159 L HN 0.441 nan 8.230 nan 0.000 0.437 160 K N -1.735 118.725 120.400 0.100 0.000 2.283 160 K HA -0.241 4.114 4.320 0.057 0.000 0.202 160 K C 1.994 178.688 176.600 0.156 0.000 1.048 160 K CA 1.409 57.759 56.287 0.104 0.000 0.948 160 K CB -0.332 32.230 32.500 0.104 0.000 0.742 160 K HN 0.504 nan 8.250 nan 0.000 0.458 161 W N 1.016 122.308 121.300 -0.013 0.000 2.480 161 W HA 0.022 4.726 4.660 0.072 0.000 0.299 161 W C 1.375 177.874 176.519 -0.032 0.000 1.187 161 W CA 0.757 58.094 57.345 -0.013 0.000 1.347 161 W CB -0.239 29.201 29.460 -0.033 0.000 1.121 161 W HN -0.095 nan 8.180 nan 0.000 0.533 162 L N 0.706 121.848 121.223 -0.136 0.000 2.156 162 L HA -0.129 4.246 4.340 0.057 0.000 0.208 162 L C 2.462 179.182 176.870 -0.251 0.000 1.095 162 L CA 1.219 55.867 54.840 -0.320 0.000 0.770 162 L CB -0.737 41.255 42.059 -0.112 0.000 0.914 162 L HN -0.087 nan 8.230 nan 0.000 0.439 163 K N 0.096 120.410 120.400 -0.143 0.000 2.062 163 K HA -0.079 4.275 4.320 0.057 0.000 0.205 163 K C 2.111 178.577 176.600 -0.224 0.000 1.051 163 K CA 1.210 57.415 56.287 -0.137 0.000 0.941 163 K CB -0.284 32.177 32.500 -0.066 0.000 0.719 163 K HN 0.354 nan 8.250 nan 0.000 0.440 164 G N 0.997 109.683 108.800 -0.188 0.000 2.422 164 G HA2 -0.192 3.802 3.960 0.057 0.000 0.218 164 G HA3 -0.192 3.802 3.960 0.057 0.000 0.218 164 G C 1.429 176.116 174.900 -0.355 0.000 1.140 164 G CA 0.343 45.322 45.100 -0.203 0.000 0.775 164 G HN 0.107 nan 8.290 nan 0.000 0.545 165 L N -0.319 120.645 121.223 -0.432 0.000 2.109 165 L HA 0.067 4.441 4.340 0.057 0.000 0.207 165 L C 2.693 179.310 176.870 -0.422 0.000 1.086 165 L CA 1.056 55.569 54.840 -0.545 0.000 0.760 165 L CB -0.128 41.295 42.059 -1.059 0.000 0.910 165 L HN 0.154 nan 8.230 nan 0.000 0.437 166 K N 0.346 120.537 120.400 -0.348 0.000 2.288 166 K HA -0.195 4.159 4.320 0.057 0.000 0.201 166 K C 1.839 178.312 176.600 -0.212 0.000 1.048 166 K CA 1.117 57.305 56.287 -0.165 0.000 0.956 166 K CB 0.108 32.533 32.500 -0.124 0.000 0.746 166 K HN 0.066 nan 8.250 nan 0.000 0.461 167 E N -0.717 119.224 120.200 -0.431 0.000 2.060 167 E HA -0.076 4.308 4.350 0.057 0.000 0.189 167 E C 0.388 176.714 176.600 -0.457 0.000 0.974 167 E CA 1.231 57.302 56.400 -0.547 0.000 0.808 167 E CB 0.002 29.178 29.700 -0.873 0.000 0.768 167 E HN 0.476 nan 8.360 nan 0.000 0.453 168 Y N -2.038 118.277 120.300 0.024 0.000 2.719 168 Y HA 0.626 5.209 4.550 0.056 0.000 0.251 168 Y C 0.552 176.506 175.900 0.090 0.000 1.159 168 Y CA -0.554 57.579 58.100 0.056 0.000 1.166 168 Y CB 0.097 38.601 38.460 0.073 0.000 1.219 168 Y HN -0.007 nan 8.280 nan 0.000 0.551 169 G N 0.848 109.741 108.800 0.155 0.000 2.509 169 G HA2 0.570 4.565 3.960 0.057 0.000 0.328 169 G HA3 0.570 4.565 3.960 0.057 0.000 0.328 169 G C -1.379 173.665 174.900 0.241 0.000 1.194 169 G CA -1.198 44.051 45.100 0.248 0.000 0.967 169 G HN 0.094 nan 8.290 nan 0.000 0.488 170 K N 1.015 121.539 120.400 0.207 0.000 2.502 170 K HA 0.506 4.861 4.320 0.057 0.000 0.254 170 K C -2.693 173.591 176.600 -0.527 0.000 0.947 170 K CA -1.526 54.687 56.287 -0.124 0.000 0.834 170 K CB 2.370 34.804 32.500 -0.110 0.000 1.112 170 K HN 0.163 nan 8.250 nan 0.000 0.427 171 P HA 0.153 nan 4.420 nan 0.000 0.274 171 P C -1.367 175.355 177.300 -0.963 0.000 1.237 171 P CA -0.133 62.316 63.100 -1.085 0.000 0.793 171 P CB 0.385 31.613 31.700 -0.787 0.000 0.977 172 Y N -0.867 119.140 120.300 -0.488 0.000 2.553 172 Y HA 0.497 5.080 4.550 0.056 0.000 0.347 172 Y C 1.283 177.024 175.900 -0.265 0.000 1.019 172 Y CA -0.760 57.154 58.100 -0.310 0.000 1.032 172 Y CB 1.413 39.705 38.460 -0.279 0.000 1.284 172 Y HN 0.317 nan 8.280 nan 0.000 0.466 173 A N 2.011 124.801 122.820 -0.050 0.000 1.841 173 A HA 0.017 4.372 4.320 0.057 0.000 0.214 173 A C 0.506 178.055 177.584 -0.058 0.000 1.195 173 A CA 1.343 53.340 52.037 -0.067 0.000 0.611 173 A CB -0.122 18.849 19.000 -0.047 0.000 0.835 173 A HN 0.620 nan 8.150 nan 0.000 0.443 174 K N -2.106 118.261 120.400 -0.055 0.000 2.346 174 K HA 0.353 4.708 4.320 0.057 0.000 0.238 174 K C 0.021 176.515 176.600 -0.177 0.000 1.039 174 K CA -0.538 55.697 56.287 -0.086 0.000 0.861 174 K CB 1.012 33.475 32.500 -0.062 0.000 1.278 174 K HN 0.233 nan 8.250 nan 0.000 0.460 175 N N 0.566 119.092 118.700 -0.291 0.000 2.135 175 N HA -0.161 4.613 4.740 0.057 0.000 0.186 175 N C 1.667 176.834 175.510 -0.573 0.000 1.027 175 N CA 1.448 54.169 53.050 -0.548 0.000 0.849 175 N CB 0.067 37.917 38.487 -1.061 0.000 1.002 175 N HN 0.550 nan 8.380 nan 0.000 0.425 176 S N 0.432 115.850 115.700 -0.469 0.000 2.400 176 S HA -0.100 4.404 4.470 0.057 0.000 0.232 176 S C 2.045 176.497 174.600 -0.247 0.000 1.025 176 S CA 0.916 58.945 58.200 -0.285 0.000 0.993 176 S CB -0.664 62.484 63.200 -0.087 0.000 0.808 176 S HN 0.045 nan 8.310 nan 0.000 0.478 177 V N 2.380 122.169 119.914 -0.209 0.000 2.323 177 V HA -0.025 4.129 4.120 0.057 0.000 0.244 177 V C 3.108 179.023 176.094 -0.299 0.000 1.041 177 V CA 1.469 63.671 62.300 -0.164 0.000 1.025 177 V CB -1.482 30.308 31.823 -0.054 0.000 0.656 177 V HN 0.640 nan 8.190 nan 0.000 0.451 178 A N 0.060 122.617 122.820 -0.437 0.000 1.933 178 A HA -0.195 4.159 4.320 0.057 0.000 0.218 178 A C 2.163 179.395 177.584 -0.588 0.000 1.175 178 A CA 2.038 53.579 52.037 -0.827 0.000 0.628 178 A CB -0.584 18.022 19.000 -0.656 0.000 0.814 178 A HN 0.447 nan 8.150 nan 0.000 0.444 179 L N -0.641 120.323 121.223 -0.431 0.000 2.046 179 L HA -0.175 4.199 4.340 0.057 0.000 0.208 179 L C 2.238 178.901 176.870 -0.344 0.000 1.077 179 L CA 2.164 56.794 54.840 -0.349 0.000 0.747 179 L CB -0.602 41.256 42.059 -0.336 0.000 0.896 179 L HN 0.340 nan 8.230 nan 0.000 0.432 180 Q N -0.486 119.110 119.800 -0.341 0.000 2.230 180 Q HA 0.036 4.410 4.340 0.057 0.000 0.202 180 Q C 2.274 178.156 176.000 -0.196 0.000 0.963 180 Q CA 1.243 56.881 55.803 -0.275 0.000 0.866 180 Q CB -0.423 28.186 28.738 -0.215 0.000 0.931 180 Q HN 0.668 nan 8.270 nan 0.000 0.452 181 A N 0.223 122.892 122.820 -0.251 0.000 1.898 181 A HA -0.106 4.249 4.320 0.057 0.000 0.216 181 A C 2.355 179.851 177.584 -0.146 0.000 1.181 181 A CA 1.442 53.362 52.037 -0.195 0.000 0.620 181 A CB -0.450 18.328 19.000 -0.369 0.000 0.819 181 A HN 0.201 nan 8.150 nan 0.000 0.442 182 V N -0.107 119.693 119.914 -0.191 0.000 2.379 182 V HA -0.174 3.981 4.120 0.057 0.000 0.245 182 V C 2.519 178.589 176.094 -0.041 0.000 1.044 182 V CA 2.149 64.387 62.300 -0.102 0.000 1.036 182 V CB -0.696 31.054 31.823 -0.121 0.000 0.664 182 V HN 0.694 nan 8.190 nan 0.000 0.453 183 E N 1.234 121.399 120.200 -0.058 0.000 2.153 183 E HA -0.204 4.180 4.350 0.057 0.000 0.194 183 E C 1.774 178.413 176.600 0.064 0.000 0.988 183 E CA 1.856 58.272 56.400 0.027 0.000 0.811 183 E CB -0.424 29.242 29.700 -0.056 0.000 0.746 183 E HN 0.743 nan 8.360 nan 0.000 0.466 184 N N -1.714 116.989 118.700 0.005 0.000 2.373 184 N HA 0.118 4.892 4.740 0.057 0.000 0.181 184 N C 0.811 176.321 175.510 -0.001 0.000 1.082 184 N CA 0.343 53.401 53.050 0.013 0.000 0.885 184 N CB 0.653 39.140 38.487 -0.001 0.000 0.977 184 N HN 0.314 nan 8.380 nan 0.000 0.462 185 G N 1.680 110.479 108.800 -0.002 0.000 2.218 185 G HA2 -0.309 3.685 3.960 0.057 0.000 0.216 185 G HA3 -0.309 3.685 3.960 0.057 0.000 0.216 185 G C 0.677 175.585 174.900 0.014 0.000 0.994 185 G CA 0.349 45.450 45.100 0.001 0.000 0.637 185 G HN 0.427 nan 8.290 nan 0.000 0.505 186 E N -0.177 120.031 120.200 0.015 0.000 2.187 186 E HA 0.023 4.407 4.350 0.057 0.000 0.199 186 E C 0.924 177.563 176.600 0.064 0.000 1.004 186 E CA 1.430 57.855 56.400 0.041 0.000 0.813 186 E CB 0.033 29.768 29.700 0.058 0.000 0.736 186 E HN 0.681 nan 8.360 nan 0.000 0.468 187 I N -0.861 119.740 120.570 0.052 0.000 2.841 187 I HA 0.030 4.234 4.170 0.057 0.000 0.298 187 I C -0.512 175.651 176.117 0.076 0.000 1.304 187 I CA -0.718 60.631 61.300 0.082 0.000 1.019 187 I CB 1.770 39.844 38.000 0.125 0.000 1.282 187 I HN -0.165 nan 8.210 nan 0.000 0.432 188 D N 3.807 124.281 120.400 0.125 0.000 2.104 188 D HA 0.016 4.690 4.640 0.057 0.000 0.194 188 D C 0.288 176.691 176.300 0.172 0.000 0.994 188 D CA 2.026 56.126 54.000 0.166 0.000 0.830 188 D CB 0.129 41.069 40.800 0.234 0.000 0.959 188 D HN 0.539 nan 8.370 nan 0.000 0.452 189 A N -1.228 121.674 122.820 0.137 0.000 2.583 189 A HA 0.867 5.222 4.320 0.057 0.000 0.289 189 A C -1.625 175.904 177.584 -0.092 0.000 1.151 189 A CA -0.091 51.961 52.037 0.025 0.000 0.695 189 A CB 1.598 20.594 19.000 -0.007 0.000 1.290 189 A HN 0.204 nan 8.150 nan 0.000 0.419 190 A N -0.317 122.397 122.820 -0.177 0.000 2.604 190 A HA 0.645 4.999 4.320 0.057 0.000 0.295 190 A C -1.627 175.831 177.584 -0.209 0.000 1.067 190 A CA -0.466 51.452 52.037 -0.199 0.000 0.683 190 A CB 0.667 19.512 19.000 -0.258 0.000 1.281 190 A HN 1.005 nan 8.150 nan 0.000 0.407 191 L N 2.826 123.961 121.223 -0.147 0.000 2.264 191 L HA 0.718 5.092 4.340 0.057 0.000 0.289 191 L C 0.024 176.857 176.870 -0.062 0.000 1.044 191 L CA -0.261 54.533 54.840 -0.077 0.000 0.807 191 L CB 0.333 42.432 42.059 0.067 0.000 1.192 191 L HN 0.797 nan 8.230 nan 0.000 0.425 192 I N -0.540 119.983 120.570 -0.079 0.000 3.486 192 I HA 0.568 4.772 4.170 0.057 0.000 0.316 192 I C -1.157 174.943 176.117 -0.028 0.000 1.230 192 I CA -1.176 60.067 61.300 -0.094 0.000 0.948 192 I CB 2.065 39.932 38.000 -0.222 0.000 1.340 192 I HN 0.266 nan 8.210 nan 0.000 0.474 193 N N 2.713 121.422 118.700 0.015 0.000 2.443 193 N HA 0.217 4.991 4.740 0.057 0.000 0.295 193 N C 0.618 176.027 175.510 -0.168 0.000 1.076 193 N CA -0.481 52.530 53.050 -0.065 0.000 0.919 193 N CB 1.190 39.556 38.487 -0.202 0.000 1.176 193 N HN 0.796 nan 8.380 nan 0.000 0.487 194 N N 2.478 121.151 118.700 -0.045 0.000 2.036 194 N HA -0.287 4.487 4.740 0.057 0.000 0.195 194 N C 1.518 177.152 175.510 0.205 0.000 1.037 194 N CA 1.974 55.125 53.050 0.169 0.000 0.855 194 N CB -0.906 37.871 38.487 0.483 0.000 1.033 194 N HN 0.763 nan 8.380 nan 0.000 0.423 195 Y N -0.793 119.633 120.300 0.209 0.000 2.298 195 Y HA -0.142 4.436 4.550 0.047 0.000 0.287 195 Y C 2.158 178.079 175.900 0.036 0.000 1.164 195 Y CA 0.851 58.970 58.100 0.032 0.000 1.229 195 Y CB -1.272 37.068 38.460 -0.201 0.000 0.977 195 Y HN -0.041 nan 8.280 nan 0.000 0.538 196 Y N -1.043 119.110 120.300 -0.245 0.000 2.097 196 Y HA -0.267 4.314 4.550 0.052 0.000 0.282 196 Y C 2.485 178.430 175.900 0.076 0.000 1.152 196 Y CA 1.651 59.719 58.100 -0.053 0.000 1.136 196 Y CB -0.842 37.509 38.460 -0.181 0.000 0.975 196 Y HN 0.320 nan 8.280 nan 0.000 0.498 197 W N 0.314 121.672 121.300 0.097 0.000 2.379 197 W HA -0.183 4.510 4.660 0.055 0.000 0.307 197 W C 2.293 178.875 176.519 0.105 0.000 1.200 197 W CA 2.192 59.571 57.345 0.057 0.000 1.297 197 W CB -0.708 28.695 29.460 -0.096 0.000 1.140 197 W HN 0.151 nan 8.180 nan 0.000 0.507 198 H N -0.668 118.585 119.070 0.305 0.000 2.426 198 H HA -0.142 4.447 4.556 0.055 0.000 0.298 198 H C 2.224 177.609 175.328 0.095 0.000 1.107 198 H CA 2.136 58.289 56.048 0.175 0.000 1.298 198 H CB -0.376 29.442 29.762 0.094 0.000 1.377 198 H HN 0.222 nan 8.280 nan 0.000 0.519 199 A N 0.097 123.033 122.820 0.193 0.000 1.898 199 A HA -0.096 4.258 4.320 0.057 0.000 0.214 199 A C 2.020 179.655 177.584 0.086 0.000 1.183 199 A CA 0.812 52.964 52.037 0.193 0.000 0.622 199 A CB -0.705 18.401 19.000 0.178 0.000 0.824 199 A HN 0.411 nan 8.150 nan 0.000 0.444 200 F N 1.408 121.274 119.950 -0.140 0.000 2.069 200 F HA -0.160 4.401 4.527 0.057 0.000 0.298 200 F C 2.537 178.146 175.800 -0.319 0.000 1.113 200 F CA 1.331 59.198 58.000 -0.223 0.000 1.214 200 F CB -0.708 38.116 39.000 -0.294 0.000 0.978 200 F HN 0.242 nan 8.300 nan 0.000 0.474 201 A N 0.469 122.892 122.820 -0.662 0.000 1.902 201 A HA -0.227 4.127 4.320 0.057 0.000 0.217 201 A C 2.410 179.750 177.584 -0.406 0.000 1.181 201 A CA 1.819 53.422 52.037 -0.724 0.000 0.623 201 A CB -0.949 17.414 19.000 -1.060 0.000 0.818 201 A HN 0.501 nan 8.150 nan 0.000 0.443 202 R N -0.111 120.258 120.500 -0.219 0.000 2.105 202 R HA -0.190 4.185 4.340 0.057 0.000 0.239 202 R C 2.159 178.370 176.300 -0.148 0.000 1.135 202 R CA 1.894 57.922 56.100 -0.120 0.000 0.967 202 R CB -0.263 30.036 30.300 -0.001 0.000 0.861 202 R HN 0.743 nan 8.270 nan 0.000 0.442 203 E N 0.063 120.161 120.200 -0.170 0.000 2.051 203 E HA -0.143 4.241 4.350 0.057 0.000 0.189 203 E C 1.325 177.786 176.600 -0.232 0.000 0.979 203 E CA 0.768 57.073 56.400 -0.158 0.000 0.803 203 E CB 0.201 29.834 29.700 -0.112 0.000 0.761 203 E HN 0.116 nan 8.360 nan 0.000 0.451 204 K N -0.057 120.101 120.400 -0.404 0.000 2.296 204 K HA 0.057 4.411 4.320 0.057 0.000 0.200 204 K C 0.527 176.944 176.600 -0.306 0.000 1.048 204 K CA 0.897 56.929 56.287 -0.425 0.000 0.966 204 K CB 0.287 32.322 32.500 -0.775 0.000 0.754 204 K HN 0.307 nan 8.250 nan 0.000 0.466 205 G N 1.327 109.957 108.800 -0.282 0.000 2.897 205 G HA2 -0.194 3.800 3.960 0.057 0.000 0.436 205 G HA3 -0.194 3.800 3.960 0.057 0.000 0.436 205 G C 0.449 175.227 174.900 -0.203 0.000 1.079 205 G CA 0.041 45.025 45.100 -0.194 0.000 1.090 205 G HN -0.007 nan 8.290 nan 0.000 0.480 206 V N 1.741 121.546 119.914 -0.183 0.000 2.592 206 V HA -0.283 3.872 4.120 0.057 0.000 0.262 206 V C 2.520 178.572 176.094 -0.070 0.000 1.108 206 V CA 3.106 65.329 62.300 -0.127 0.000 1.121 206 V CB 0.025 31.836 31.823 -0.021 0.000 0.689 206 V HN 0.789 nan 8.190 nan 0.000 0.479 207 Q N -0.483 119.270 119.800 -0.077 0.000 2.378 207 Q HA 0.013 4.387 4.340 0.057 0.000 0.205 207 Q C 1.249 177.184 176.000 -0.108 0.000 0.954 207 Q CA 1.049 56.816 55.803 -0.060 0.000 0.901 207 Q CB -0.294 28.418 28.738 -0.042 0.000 0.981 207 Q HN 0.832 nan 8.270 nan 0.000 0.483 208 N N -0.050 118.557 118.700 -0.155 0.000 2.380 208 N HA 0.169 4.944 4.740 0.057 0.000 0.255 208 N C -0.999 174.348 175.510 -0.272 0.000 1.158 208 N CA -0.183 52.749 53.050 -0.195 0.000 0.878 208 N CB 1.174 39.566 38.487 -0.158 0.000 1.138 208 N HN -0.166 nan 8.380 nan 0.000 0.509 209 V N 0.721 120.470 119.914 -0.274 0.000 2.709 209 V HA 0.167 4.321 4.120 0.057 0.000 0.308 209 V C 0.138 176.107 176.094 -0.208 0.000 1.062 209 V CA -0.732 61.465 62.300 -0.171 0.000 0.901 209 V CB 1.889 33.686 31.823 -0.042 0.000 1.003 209 V HN 0.361 nan 8.190 nan 0.000 0.425 210 H N 1.241 120.402 119.070 0.151 0.000 2.553 210 H HA 0.108 4.698 4.556 0.057 0.000 0.265 210 H C 0.946 176.312 175.328 0.063 0.000 0.964 210 H CA 0.704 56.810 56.048 0.097 0.000 1.156 210 H CB 0.617 30.423 29.762 0.073 0.000 1.411 210 H HN 0.691 nan 8.280 nan 0.000 0.558 211 T N -0.264 114.414 114.554 0.208 0.000 2.867 211 T HA 0.610 4.994 4.350 0.057 0.000 0.282 211 T C 0.440 175.102 174.700 -0.063 0.000 1.000 211 T CA -0.979 61.146 62.100 0.042 0.000 1.042 211 T CB 2.647 71.596 68.868 0.136 0.000 0.973 211 T HN -0.022 nan 8.240 nan 0.000 0.465 212 R N 1.233 121.305 120.500 -0.713 0.000 2.930 212 R HA 0.621 4.995 4.340 0.057 0.000 0.257 212 R C -0.729 174.853 176.300 -1.196 0.000 1.107 212 R CA -1.025 54.483 56.100 -0.988 0.000 0.999 212 R CB 1.667 31.538 30.300 -0.714 0.000 1.209 212 R HN 0.666 nan 8.270 nan 0.000 0.486 213 L N 1.176 121.768 121.223 -1.050 0.000 2.325 213 L HA 0.460 4.834 4.340 0.057 0.000 0.278 213 L C 0.316 176.969 176.870 -0.361 0.000 1.023 213 L CA -0.652 53.733 54.840 -0.758 0.000 0.811 213 L CB 1.485 43.023 42.059 -0.868 0.000 1.249 213 L HN 0.509 nan 8.230 nan 0.000 0.431 214 N N 1.956 120.449 118.700 -0.345 0.000 2.284 214 N HA 0.437 5.212 4.740 0.057 0.000 0.300 214 N C -1.823 173.412 175.510 -0.457 0.000 1.047 214 N CA -0.429 52.505 53.050 -0.193 0.000 0.821 214 N CB 1.623 40.089 38.487 -0.034 0.000 1.337 214 N HN 0.292 nan 8.380 nan 0.000 0.482 215 F N 2.745 122.699 119.950 0.007 0.000 2.427 215 F HA 0.300 4.856 4.527 0.048 0.000 0.348 215 F C 1.179 176.953 175.800 -0.044 0.000 1.125 215 F CA -0.780 57.209 58.000 -0.020 0.000 0.989 215 F CB 1.862 40.848 39.000 -0.024 0.000 1.165 215 F HN 0.261 nan 8.300 nan 0.000 0.442 216 V N 4.856 124.825 119.914 0.092 0.000 2.515 216 V HA -0.086 4.069 4.120 0.057 0.000 0.250 216 V C 1.337 177.396 176.094 -0.059 0.000 1.058 216 V CA 1.403 63.725 62.300 0.036 0.000 1.064 216 V CB -0.501 31.342 31.823 0.033 0.000 0.675 216 V HN 0.938 nan 8.190 nan 0.000 0.461 217 R N -1.902 118.550 120.500 -0.081 0.000 3.819 217 R HA -0.254 4.121 4.340 0.057 0.000 0.488 217 R C 0.698 176.876 176.300 -0.203 0.000 0.241 217 R CA 0.790 56.749 56.100 -0.234 0.000 1.530 217 R CB -1.517 28.498 30.300 -0.475 0.000 1.019 217 R HN 0.604 nan 8.270 nan 0.000 0.557 218 H N 1.450 120.519 119.070 -0.001 0.000 2.861 218 H HA -0.150 4.440 4.556 0.057 0.000 0.289 218 H C 0.201 175.519 175.328 -0.017 0.000 1.176 218 H CA 1.452 57.494 56.048 -0.010 0.000 1.146 218 H CB -1.044 28.711 29.762 -0.011 0.000 1.330 218 H HN 0.574 nan 8.280 nan 0.000 0.379 219 R N -1.785 118.740 120.500 0.042 0.000 3.875 219 R HA -0.182 4.192 4.340 0.057 0.000 0.321 219 R C 0.028 176.332 176.300 0.007 0.000 1.196 219 R CA 1.218 57.329 56.100 0.017 0.000 0.868 219 R CB -2.305 28.008 30.300 0.022 0.000 1.333 219 R HN 0.635 nan 8.270 nan 0.000 0.522 220 D N 0.593 121.001 120.400 0.013 0.000 2.399 220 D HA 0.167 4.841 4.640 0.057 0.000 0.241 220 D C -1.112 175.153 176.300 -0.057 0.000 1.133 220 D CA -1.590 52.401 54.000 -0.015 0.000 0.890 220 D CB 0.906 41.709 40.800 0.004 0.000 1.201 220 D HN -0.136 nan 8.370 nan 0.000 0.432 221 P HA -0.031 nan 4.420 nan 0.000 0.218 221 P C 0.999 178.207 177.300 -0.153 0.000 1.146 221 P CA 1.169 64.177 63.100 -0.154 0.000 0.813 221 P CB 0.149 31.701 31.700 -0.246 0.000 0.778 222 G N -0.861 107.865 108.800 -0.124 0.000 2.920 222 G HA2 0.056 4.050 3.960 0.057 0.000 0.208 222 G HA3 0.056 4.050 3.960 0.057 0.000 0.208 222 G C 1.187 176.070 174.900 -0.028 0.000 1.159 222 G CA 0.517 45.572 45.100 -0.075 0.000 0.784 222 G HN 0.324 nan 8.290 nan 0.000 0.535 223 A N -0.016 122.785 122.820 -0.031 0.000 2.345 223 A HA 0.502 4.856 4.320 0.057 0.000 0.225 223 A C 0.795 178.358 177.584 -0.036 0.000 1.243 223 A CA -0.526 51.505 52.037 -0.011 0.000 0.875 223 A CB -0.064 18.923 19.000 -0.021 0.000 0.929 223 A HN 0.330 nan 8.150 nan 0.000 0.502 224 L N 1.058 122.253 121.223 -0.047 0.000 2.615 224 L HA 0.150 4.524 4.340 0.057 0.000 0.284 224 L C -0.454 176.367 176.870 -0.081 0.000 1.237 224 L CA 0.984 55.790 54.840 -0.056 0.000 0.905 224 L CB 0.444 42.469 42.059 -0.057 0.000 1.149 224 L HN 0.075 nan 8.230 nan 0.000 0.499 225 V N 4.518 124.352 119.914 -0.132 0.000 2.588 225 V HA 0.481 4.635 4.120 0.057 0.000 0.304 225 V C 0.048 175.921 176.094 -0.368 0.000 1.042 225 V CA -0.624 61.510 62.300 -0.276 0.000 0.877 225 V CB 1.974 33.544 31.823 -0.422 0.000 0.996 225 V HN 0.870 nan 8.190 nan 0.000 0.425 226 T N 4.260 118.617 114.554 -0.328 0.000 2.824 226 T HA 0.645 5.029 4.350 0.057 0.000 0.280 226 T C -0.863 173.618 174.700 -0.365 0.000 0.995 226 T CA -0.165 61.794 62.100 -0.235 0.000 1.009 226 T CB 0.729 69.559 68.868 -0.063 0.000 0.955 226 T HN 0.409 nan 8.240 nan 0.000 0.452 227 Y N 0.739 121.033 120.300 -0.009 0.000 2.376 227 Y HA 0.548 5.089 4.550 -0.016 0.000 0.325 227 Y C 0.979 176.854 175.900 -0.042 0.000 1.199 227 Y CA -0.737 57.355 58.100 -0.013 0.000 1.206 227 Y CB 1.323 39.779 38.460 -0.006 0.000 1.229 227 Y HN 0.520 nan 8.280 nan 0.000 0.480 228 S N 0.192 115.971 115.700 0.132 0.000 2.621 228 S HA 0.890 5.394 4.470 0.057 0.000 0.302 228 S C -0.101 174.502 174.600 0.004 0.000 1.093 228 S CA -0.575 57.653 58.200 0.045 0.000 1.017 228 S CB 1.749 65.004 63.200 0.091 0.000 1.077 228 S HN 0.961 nan 8.310 nan 0.000 0.517 229 G N -0.359 108.378 108.800 -0.106 0.000 2.608 229 G HA2 0.713 4.707 3.960 0.057 0.000 0.291 229 G HA3 0.713 4.707 3.960 0.057 0.000 0.291 229 G C -1.856 172.878 174.900 -0.278 0.000 1.425 229 G CA -0.349 44.665 45.100 -0.142 0.000 0.787 229 G HN 0.928 nan 8.290 nan 0.000 0.484 230 A N -1.120 121.566 122.820 -0.223 0.000 2.469 230 A HA 1.083 5.437 4.320 0.057 0.000 0.299 230 A C -0.234 177.323 177.584 -0.045 0.000 1.098 230 A CA -0.007 51.877 52.037 -0.256 0.000 0.737 230 A CB 1.775 20.517 19.000 -0.430 0.000 1.312 230 A HN 2.450 nan 8.150 nan 0.000 0.414 231 A N 0.057 122.884 122.820 0.013 0.000 2.606 231 A HA 0.699 5.054 4.320 0.057 0.000 0.293 231 A C -1.494 176.161 177.584 0.118 0.000 1.082 231 A CA -0.421 51.687 52.037 0.118 0.000 0.685 231 A CB 1.265 20.393 19.000 0.212 0.000 1.284 231 A HN 1.391 nan 8.150 nan 0.000 0.408 232 V N 2.140 122.113 119.914 0.098 0.000 2.417 232 V HA 0.376 4.530 4.120 0.057 0.000 0.291 232 V C -0.408 175.730 176.094 0.073 0.000 1.024 232 V CA -0.490 61.860 62.300 0.083 0.000 0.861 232 V CB 1.083 32.942 31.823 0.061 0.000 0.985 232 V HN 0.746 nan 8.190 nan 0.000 0.436 233 L N 5.470 126.723 121.223 0.051 0.000 2.461 233 L HA 0.247 4.621 4.340 0.057 0.000 0.272 233 L C 1.735 178.615 176.870 0.017 0.000 1.197 233 L CA 0.416 55.268 54.840 0.019 0.000 0.836 233 L CB 0.170 42.205 42.059 -0.041 0.000 1.105 233 L HN 0.512 nan 8.230 nan 0.000 0.477 234 K N 0.769 121.177 120.400 0.014 0.000 2.147 234 K HA -0.083 4.272 4.320 0.057 0.000 0.205 234 K C 1.658 178.260 176.600 0.004 0.000 1.049 234 K CA 1.485 57.780 56.287 0.013 0.000 0.936 234 K CB -0.285 32.223 32.500 0.013 0.000 0.722 234 K HN 0.789 nan 8.250 nan 0.000 0.446 235 S N 0.288 115.984 115.700 -0.008 0.000 2.650 235 S HA 0.034 4.539 4.470 0.057 0.000 0.219 235 S C 0.782 175.375 174.600 -0.012 0.000 0.960 235 S CA -0.352 57.840 58.200 -0.013 0.000 0.925 235 S CB -0.065 63.120 63.200 -0.026 0.000 0.775 235 S HN 0.050 nan 8.310 nan 0.000 0.525 236 S N 1.352 117.050 115.700 -0.004 0.000 2.533 236 S HA 0.139 4.644 4.470 0.057 0.000 0.282 236 S C 0.961 175.569 174.600 0.012 0.000 1.304 236 S CA -0.423 57.780 58.200 0.005 0.000 1.063 236 S CB 0.477 63.690 63.200 0.021 0.000 0.881 236 S HN 0.451 nan 8.310 nan 0.000 0.493 237 Q N 2.982 122.790 119.800 0.013 0.000 2.360 237 Q HA 0.165 4.539 4.340 0.057 0.000 0.202 237 Q C -0.535 175.478 176.000 0.023 0.000 0.915 237 Q CA 0.383 56.195 55.803 0.016 0.000 0.943 237 Q CB 0.003 28.749 28.738 0.013 0.000 1.064 237 Q HN 0.674 nan 8.270 nan 0.000 0.511 238 N N -0.154 118.564 118.700 0.031 0.000 2.752 238 N HA 0.148 4.922 4.740 0.057 0.000 0.260 238 N C 0.067 175.609 175.510 0.054 0.000 1.562 238 N CA -0.125 52.950 53.050 0.042 0.000 0.788 238 N CB 1.017 39.532 38.487 0.047 0.000 1.192 238 N HN -0.104 nan 8.380 nan 0.000 0.503 239 K N -0.186 120.242 120.400 0.046 0.000 2.167 239 K HA -0.002 4.352 4.320 0.057 0.000 0.203 239 K C 0.403 177.041 176.600 0.062 0.000 1.052 239 K CA 0.807 57.124 56.287 0.050 0.000 0.956 239 K CB 0.289 32.811 32.500 0.037 0.000 0.735 239 K HN 0.332 nan 8.250 nan 0.000 0.451 240 D N 1.213 121.650 120.400 0.062 0.000 2.194 240 D HA -0.096 4.579 4.640 0.057 0.000 0.204 240 D C 1.121 177.485 176.300 0.107 0.000 0.964 240 D CA 1.029 55.072 54.000 0.072 0.000 0.846 240 D CB 0.173 41.008 40.800 0.057 0.000 0.962 240 D HN 0.298 nan 8.370 nan 0.000 0.490 241 E N -0.044 120.224 120.200 0.114 0.000 2.489 241 E HA 0.150 4.534 4.350 0.057 0.000 0.193 241 E C 1.396 178.107 176.600 0.186 0.000 1.057 241 E CA -0.095 56.406 56.400 0.169 0.000 0.866 241 E CB 0.526 30.304 29.700 0.130 0.000 0.916 241 E HN 0.134 nan 8.360 nan 0.000 0.500 242 A N 0.684 123.591 122.820 0.144 0.000 2.013 242 A HA 0.062 4.416 4.320 0.057 0.000 0.204 242 A C 1.775 179.430 177.584 0.119 0.000 1.262 242 A CA 0.204 52.330 52.037 0.148 0.000 0.800 242 A CB 0.242 19.306 19.000 0.106 0.000 0.909 242 A HN -0.048 nan 8.150 nan 0.000 0.472 243 K N 0.302 120.758 120.400 0.094 0.000 2.103 243 K HA -0.041 4.313 4.320 0.057 0.000 0.204 243 K C 2.060 178.704 176.600 0.074 0.000 1.052 243 K CA 1.362 57.687 56.287 0.063 0.000 0.945 243 K CB -0.031 32.501 32.500 0.054 0.000 0.722 243 K HN 0.408 nan 8.250 nan 0.000 0.443 244 K N 0.524 121.003 120.400 0.131 0.000 2.031 244 K HA -0.117 4.237 4.320 0.057 0.000 0.205 244 K C 1.921 178.622 176.600 0.168 0.000 1.049 244 K CA 0.965 57.364 56.287 0.187 0.000 0.939 244 K CB -0.109 32.554 32.500 0.272 0.000 0.717 244 K HN 0.004 nan 8.250 nan 0.000 0.438 245 F N 1.214 121.069 119.950 -0.158 0.000 2.408 245 F HA -0.102 4.462 4.527 0.061 0.000 0.300 245 F C 1.415 177.078 175.800 -0.230 0.000 1.090 245 F CA 0.797 58.441 58.000 -0.595 0.000 1.427 245 F CB 0.085 38.681 39.000 -0.673 0.000 1.070 245 F HN -0.176 nan 8.300 nan 0.000 0.549 246 V N -0.522 119.261 119.914 -0.219 0.000 2.992 246 V HA 0.056 4.210 4.120 0.057 0.000 0.250 246 V C 2.493 178.485 176.094 -0.169 0.000 1.090 246 V CA 1.090 63.218 62.300 -0.285 0.000 1.101 246 V CB -0.737 30.990 31.823 -0.160 0.000 0.743 246 V HN 0.340 nan 8.190 nan 0.000 0.468 247 A N -0.413 122.380 122.820 -0.045 0.000 2.016 247 A HA -0.088 4.266 4.320 0.057 0.000 0.217 247 A C 1.974 179.585 177.584 0.045 0.000 1.162 247 A CA 1.137 53.178 52.037 0.006 0.000 0.662 247 A CB -0.467 18.571 19.000 0.063 0.000 0.812 247 A HN 0.490 nan 8.150 nan 0.000 0.450 248 F N 0.854 120.755 119.950 -0.081 0.000 2.098 248 F HA -0.046 4.516 4.527 0.059 0.000 0.294 248 F C 1.796 177.541 175.800 -0.091 0.000 1.107 248 F CA 1.465 59.454 58.000 -0.018 0.000 1.234 248 F CB -0.421 38.608 39.000 0.047 0.000 1.002 248 F HN 0.117 nan 8.300 nan 0.000 0.472 249 L N 0.076 121.063 121.223 -0.394 0.000 2.187 249 L HA -0.176 4.198 4.340 0.057 0.000 0.213 249 L C 2.428 179.089 176.870 -0.347 0.000 1.100 249 L CA 1.155 55.710 54.840 -0.476 0.000 0.765 249 L CB -1.146 40.581 42.059 -0.553 0.000 0.904 249 L HN 0.306 nan 8.230 nan 0.000 0.437 250 A N -0.402 122.264 122.820 -0.256 0.000 2.238 250 A HA 0.323 4.677 4.320 0.057 0.000 0.210 250 A C 1.295 178.805 177.584 -0.123 0.000 1.179 250 A CA 0.521 52.459 52.037 -0.166 0.000 0.827 250 A CB -0.338 18.587 19.000 -0.126 0.000 0.856 250 A HN 0.339 nan 8.150 nan 0.000 0.488 251 G N -0.259 108.449 108.800 -0.153 0.000 2.532 251 G HA2 0.369 4.363 3.960 0.057 0.000 0.291 251 G HA3 0.369 4.363 3.960 0.057 0.000 0.291 251 G C 0.860 175.700 174.900 -0.101 0.000 1.349 251 G CA 0.103 45.148 45.100 -0.091 0.000 1.038 251 G HN 0.367 nan 8.290 nan 0.000 0.518 252 K N -0.669 119.707 120.400 -0.040 0.000 2.020 252 K HA -0.171 4.183 4.320 0.057 0.000 0.212 252 K C 1.935 178.506 176.600 -0.049 0.000 1.050 252 K CA 1.951 58.224 56.287 -0.024 0.000 0.929 252 K CB -0.213 32.277 32.500 -0.016 0.000 0.714 252 K HN 0.563 nan 8.250 nan 0.000 0.443 253 E N 0.751 120.921 120.200 -0.051 0.000 2.076 253 E HA -0.065 4.320 4.350 0.057 0.000 0.190 253 E C 2.248 178.713 176.600 -0.226 0.000 0.979 253 E CA 0.846 57.233 56.400 -0.022 0.000 0.807 253 E CB -0.195 29.616 29.700 0.185 0.000 0.761 253 E HN 0.496 nan 8.360 nan 0.000 0.454 254 G N 0.612 108.973 108.800 -0.732 0.000 2.432 254 G HA2 -0.241 3.753 3.960 0.057 0.000 0.219 254 G HA3 -0.241 3.753 3.960 0.057 0.000 0.219 254 G C 1.559 176.211 174.900 -0.414 0.000 1.135 254 G CA 0.346 44.772 45.100 -1.123 0.000 0.767 254 G HN 0.177 nan 8.290 nan 0.000 0.550 255 Q N 0.127 119.768 119.800 -0.265 0.000 2.096 255 Q HA 0.039 4.414 4.340 0.057 0.000 0.197 255 Q C 2.770 178.740 176.000 -0.049 0.000 0.964 255 Q CA 0.663 56.396 55.803 -0.118 0.000 0.838 255 Q CB -0.164 28.528 28.738 -0.077 0.000 0.906 255 Q HN 0.463 nan 8.270 nan 0.000 0.444 256 R N 0.337 120.812 120.500 -0.040 0.000 2.148 256 R HA -0.002 4.372 4.340 0.057 0.000 0.227 256 R C 2.209 178.527 176.300 0.030 0.000 1.103 256 R CA 0.930 57.034 56.100 0.006 0.000 0.983 256 R CB -0.257 30.051 30.300 0.013 0.000 0.874 256 R HN 0.152 nan 8.270 nan 0.000 0.451 257 A N 1.270 124.107 122.820 0.028 0.000 1.930 257 A HA -0.140 4.214 4.320 0.057 0.000 0.217 257 A C 2.060 179.695 177.584 0.084 0.000 1.175 257 A CA 1.031 53.118 52.037 0.083 0.000 0.627 257 A CB -0.304 18.787 19.000 0.153 0.000 0.815 257 A HN 0.260 nan 8.150 nan 0.000 0.443 258 L N 0.180 121.440 121.223 0.063 0.000 2.068 258 L HA -0.058 4.316 4.340 0.057 0.000 0.204 258 L C 2.595 179.519 176.870 0.090 0.000 1.076 258 L CA 2.897 57.783 54.840 0.076 0.000 0.753 258 L CB -1.010 41.092 42.059 0.071 0.000 0.910 258 L HN 0.469 nan 8.230 nan 0.000 0.439 259 T N -2.792 111.810 114.554 0.079 0.000 3.007 259 T HA 0.020 4.404 4.350 0.057 0.000 0.270 259 T C 1.641 176.479 174.700 0.230 0.000 1.107 259 T CA 0.722 62.892 62.100 0.117 0.000 1.118 259 T CB -0.646 68.260 68.868 0.064 0.000 0.889 259 T HN 0.374 nan 8.240 nan 0.000 0.506 260 A N 0.164 123.072 122.820 0.147 0.000 2.238 260 A HA 0.506 4.860 4.320 0.057 0.000 0.208 260 A C 2.047 179.712 177.584 0.135 0.000 1.177 260 A CA 0.438 52.531 52.037 0.093 0.000 0.804 260 A CB -0.076 18.948 19.000 0.040 0.000 0.823 260 A HN 0.468 nan 8.150 nan 0.000 0.482 261 V N -1.569 118.488 119.914 0.238 0.000 3.251 261 V HA 0.251 4.405 4.120 0.057 0.000 0.239 261 V C 0.834 177.133 176.094 0.341 0.000 1.332 261 V CA 0.395 62.839 62.300 0.240 0.000 1.224 261 V CB 0.009 31.898 31.823 0.111 0.000 1.004 261 V HN 0.475 nan 8.190 nan 0.000 0.464 262 R N 0.620 121.256 120.500 0.226 0.000 2.637 262 R HA 0.657 5.031 4.340 0.057 0.000 0.291 262 R C 0.110 176.228 176.300 -0.303 0.000 0.963 262 R CA 0.047 56.165 56.100 0.031 0.000 0.901 262 R CB 1.845 32.194 30.300 0.082 0.000 1.160 262 R HN 0.227 nan 8.270 nan 0.000 0.457 263 A N 3.987 126.375 122.820 -0.720 0.000 2.604 263 A HA 0.081 4.436 4.320 0.057 0.000 0.248 263 A C -0.263 177.041 177.584 -0.467 0.000 1.466 263 A CA 0.082 51.509 52.037 -1.017 0.000 1.222 263 A CB -0.479 17.878 19.000 -1.071 0.000 0.945 263 A HN 0.753 nan 8.150 nan 0.000 0.600 264 E N -0.537 119.508 120.200 -0.258 0.000 2.319 264 E HA 0.331 4.716 4.350 0.057 0.000 0.268 264 E C -1.274 175.257 176.600 -0.115 0.000 1.050 264 E CA -0.545 55.809 56.400 -0.077 0.000 0.878 264 E CB 0.632 30.322 29.700 -0.018 0.000 1.066 264 E HN 0.499 nan 8.360 nan 0.000 0.406 265 Y N 1.535 121.804 120.300 -0.051 0.000 2.365 265 Y HA 0.185 4.777 4.550 0.070 0.000 0.340 265 Y C -1.992 173.906 175.900 -0.003 0.000 1.016 265 Y CA -2.579 55.501 58.100 -0.033 0.000 1.196 265 Y CB 0.170 38.606 38.460 -0.040 0.000 1.167 265 Y HN 0.300 nan 8.280 nan 0.000 0.509 266 P HA 0.043 nan 4.420 nan 0.000 0.267 266 P C 0.384 177.737 177.300 0.089 0.000 1.200 266 P CA 0.204 63.343 63.100 0.065 0.000 0.772 266 P CB 0.853 32.574 31.700 0.035 0.000 0.855 267 L N 0.835 122.097 121.223 0.066 0.000 2.556 267 L HA 0.127 4.501 4.340 0.057 0.000 0.226 267 L C 1.075 177.954 176.870 0.015 0.000 1.089 267 L CA 0.225 55.102 54.840 0.062 0.000 0.864 267 L CB -0.139 41.961 42.059 0.068 0.000 1.067 267 L HN 0.444 nan 8.230 nan 0.000 0.477 268 N N 2.225 120.929 118.700 0.006 0.000 2.420 268 N HA 0.051 4.825 4.740 0.057 0.000 0.262 268 N C -1.633 173.862 175.510 -0.026 0.000 1.144 268 N CA -1.337 51.709 53.050 -0.006 0.000 0.952 268 N CB 1.462 39.959 38.487 0.017 0.000 1.081 268 N HN -0.033 nan 8.380 nan 0.000 0.480 269 P HA -0.158 nan 4.420 nan 0.000 0.227 269 P C 0.433 177.595 177.300 -0.229 0.000 1.145 269 P CA 1.291 64.282 63.100 -0.181 0.000 0.769 269 P CB 0.256 31.801 31.700 -0.257 0.000 0.769 270 H N -0.575 118.495 119.070 0.001 0.000 2.355 270 H HA 0.096 4.687 4.556 0.058 0.000 0.312 270 H C 0.937 176.266 175.328 0.002 0.000 1.051 270 H CA 0.007 56.056 56.048 0.001 0.000 1.389 270 H CB -0.656 29.105 29.762 -0.002 0.000 1.455 270 H HN -0.119 nan 8.280 nan 0.000 0.575 271 V N 2.706 122.703 119.914 0.138 0.000 2.902 271 V HA -0.117 4.037 4.120 0.057 0.000 0.297 271 V C 0.499 176.621 176.094 0.048 0.000 1.230 271 V CA 0.527 62.869 62.300 0.070 0.000 1.344 271 V CB 0.319 32.166 31.823 0.041 0.000 0.889 271 V HN 0.014 nan 8.190 nan 0.000 0.515 272 V N 4.531 124.467 119.914 0.037 0.000 2.407 272 V HA 0.306 4.460 4.120 0.057 0.000 0.291 272 V C 0.336 176.443 176.094 0.022 0.000 1.018 272 V CA -0.210 62.106 62.300 0.026 0.000 0.842 272 V CB 1.809 33.648 31.823 0.026 0.000 0.996 272 V HN 1.037 nan 8.190 nan 0.000 0.426 273 S N 3.400 119.108 115.700 0.014 0.000 2.569 273 S HA 0.019 4.523 4.470 0.057 0.000 0.274 273 S C 1.394 176.026 174.600 0.053 0.000 1.353 273 S CA 0.527 58.753 58.200 0.043 0.000 1.023 273 S CB 0.952 64.146 63.200 -0.010 0.000 0.876 273 S HN 0.848 nan 8.310 nan 0.000 0.540 274 T N 3.700 118.296 114.554 0.071 0.000 3.067 274 T HA 0.184 4.568 4.350 0.057 0.000 0.261 274 T C 0.046 174.606 174.700 -0.233 0.000 1.110 274 T CA 0.651 62.675 62.100 -0.127 0.000 1.113 274 T CB -0.234 68.476 68.868 -0.263 0.000 0.917 274 T HN 0.473 nan 8.240 nan 0.000 0.499 275 F N 1.169 121.087 119.950 -0.053 0.000 2.403 275 F HA 0.426 4.991 4.527 0.063 0.000 0.326 275 F C 0.999 176.796 175.800 -0.006 0.000 1.099 275 F CA -1.783 56.209 58.000 -0.015 0.000 1.036 275 F CB 0.170 39.108 39.000 -0.104 0.000 1.336 275 F HN -0.297 nan 8.300 nan 0.000 0.497 276 N N 0.885 119.793 118.700 0.347 0.000 2.906 276 N HA 0.172 4.946 4.740 0.057 0.000 0.282 276 N C -1.195 174.433 175.510 0.196 0.000 1.293 276 N CA 0.107 53.318 53.050 0.268 0.000 1.059 276 N CB -0.655 38.040 38.487 0.346 0.000 1.388 276 N HN 0.281 nan 8.380 nan 0.000 0.533 277 L N 0.969 122.182 121.223 -0.016 0.000 2.260 277 L HA 0.315 4.689 4.340 0.057 0.000 0.289 277 L C 0.482 177.322 176.870 -0.050 0.000 1.057 277 L CA -1.056 53.657 54.840 -0.212 0.000 0.811 277 L CB 0.470 42.030 42.059 -0.832 0.000 1.184 277 L HN 0.185 nan 8.230 nan 0.000 0.429 278 E N 3.972 124.205 120.200 0.055 0.000 2.397 278 E HA 0.307 4.692 4.350 0.057 0.000 0.254 278 E C -2.465 174.195 176.600 0.101 0.000 1.231 278 E CA -2.141 54.289 56.400 0.049 0.000 0.954 278 E CB -0.621 29.080 29.700 0.002 0.000 1.024 278 E HN 0.265 nan 8.360 nan 0.000 0.481 279 P HA -0.059 nan 4.420 nan 0.000 0.263 279 P C 0.427 177.775 177.300 0.079 0.000 1.175 279 P CA 0.301 63.441 63.100 0.066 0.000 0.761 279 P CB 0.367 32.081 31.700 0.023 0.000 0.794 280 I N 3.039 123.684 120.570 0.124 0.000 2.399 280 I HA -0.315 3.889 4.170 0.057 0.000 0.254 280 I C 1.599 177.689 176.117 -0.044 0.000 1.146 280 I CA 1.604 62.921 61.300 0.029 0.000 1.412 280 I CB -0.024 38.027 38.000 0.084 0.000 1.076 280 I HN 0.359 nan 8.210 nan 0.000 0.432 281 A N 0.098 122.912 122.820 -0.011 0.000 2.119 281 A HA -0.089 4.265 4.320 0.057 0.000 0.216 281 A C 2.101 179.659 177.584 -0.043 0.000 1.152 281 A CA 0.707 52.731 52.037 -0.022 0.000 0.708 281 A CB -0.254 18.739 19.000 -0.011 0.000 0.805 281 A HN 0.295 nan 8.150 nan 0.000 0.460 282 K N -0.007 120.359 120.400 -0.055 0.000 2.366 282 K HA 0.121 4.475 4.320 0.057 0.000 0.198 282 K C 1.455 177.982 176.600 -0.122 0.000 1.044 282 K CA 0.451 56.695 56.287 -0.072 0.000 0.973 282 K CB -0.276 32.187 32.500 -0.061 0.000 0.767 282 K HN 0.539 nan 8.250 nan 0.000 0.475 283 L N 0.865 121.989 121.223 -0.166 0.000 2.275 283 L HA -0.070 4.305 4.340 0.057 0.000 0.215 283 L C 0.035 176.825 176.870 -0.133 0.000 1.119 283 L CA 0.500 55.216 54.840 -0.207 0.000 0.790 283 L CB -0.661 41.221 42.059 -0.296 0.000 0.919 283 L HN 0.246 nan 8.230 nan 0.000 0.443 284 E N -0.237 119.906 120.200 -0.096 0.000 2.230 284 E HA -0.207 4.177 4.350 0.057 0.000 0.206 284 E C 0.212 176.781 176.600 -0.051 0.000 1.309 284 E CA 0.072 56.435 56.400 -0.061 0.000 0.697 284 E CB -1.061 28.596 29.700 -0.072 0.000 1.146 284 E HN 0.503 nan 8.360 nan 0.000 0.363 285 A N 1.911 124.703 122.820 -0.046 0.000 2.440 285 A HA 0.407 4.761 4.320 0.057 0.000 0.251 285 A C -1.496 176.086 177.584 -0.003 0.000 1.089 285 A CA -1.039 50.978 52.037 -0.033 0.000 0.779 285 A CB 0.255 19.232 19.000 -0.038 0.000 1.022 285 A HN 0.116 nan 8.150 nan 0.000 0.492 286 P HA 0.036 nan 4.420 nan 0.000 0.269 286 P C -0.809 176.503 177.300 0.021 0.000 1.215 286 P CA -0.099 63.001 63.100 0.000 0.000 0.780 286 P CB 0.531 32.221 31.700 -0.018 0.000 0.898 287 Q N 1.555 121.366 119.800 0.019 0.000 2.390 287 Q HA 0.426 4.801 4.340 0.057 0.000 0.249 287 Q C -0.797 175.217 176.000 0.024 0.000 0.996 287 Q CA -0.626 55.195 55.803 0.029 0.000 0.899 287 Q CB 0.311 29.059 28.738 0.017 0.000 1.216 287 Q HN 0.320 nan 8.270 nan 0.000 0.465 288 V N 1.395 121.333 119.914 0.039 0.000 2.604 288 V HA 0.644 4.798 4.120 0.057 0.000 0.305 288 V C 0.197 176.316 176.094 0.042 0.000 1.043 288 V CA -0.893 61.425 62.300 0.030 0.000 0.888 288 V CB 1.295 33.130 31.823 0.021 0.000 0.995 288 V HN 0.835 nan 8.190 nan 0.000 0.429 289 S N 3.056 118.775 115.700 0.032 0.000 2.617 289 S HA 0.630 5.134 4.470 0.057 0.000 0.255 289 S C 0.679 175.303 174.600 0.041 0.000 1.318 289 S CA -0.020 58.202 58.200 0.036 0.000 0.978 289 S CB 0.350 63.567 63.200 0.029 0.000 0.961 289 S HN 2.022 nan 8.310 nan 0.000 0.582 290 A N 0.757 123.602 122.820 0.042 0.000 2.498 290 A HA 0.442 4.796 4.320 0.057 0.000 0.239 290 A C 0.545 178.144 177.584 0.025 0.000 1.068 290 A CA -0.367 51.689 52.037 0.032 0.000 0.766 290 A CB -0.605 18.412 19.000 0.029 0.000 1.003 290 A HN 0.741 nan 8.150 nan 0.000 0.497 291 T N 2.924 117.489 114.554 0.019 0.000 2.727 291 T HA 0.413 4.797 4.350 0.057 0.000 0.295 291 T C 0.854 175.567 174.700 0.021 0.000 0.915 291 T CA 0.427 62.539 62.100 0.021 0.000 1.066 291 T CB -0.098 68.782 68.868 0.020 0.000 0.891 291 T HN 0.912 nan 8.240 nan 0.000 0.516 292 T N -0.204 114.366 114.554 0.027 0.000 2.881 292 T HA 0.323 4.707 4.350 0.057 0.000 0.278 292 T C 1.586 176.307 174.700 0.034 0.000 0.982 292 T CA -0.930 61.187 62.100 0.028 0.000 0.989 292 T CB 0.849 69.734 68.868 0.028 0.000 1.058 292 T HN 0.165 nan 8.240 nan 0.000 0.529 293 V N 1.379 121.312 119.914 0.033 0.000 2.667 293 V HA -0.101 4.054 4.120 0.057 0.000 0.252 293 V C 2.787 178.907 176.094 0.043 0.000 1.065 293 V CA 1.825 64.147 62.300 0.036 0.000 1.083 293 V CB -1.172 30.671 31.823 0.033 0.000 0.692 293 V HN 0.986 nan 8.190 nan 0.000 0.468 294 S N 0.047 115.772 115.700 0.041 0.000 2.414 294 S HA -0.127 4.377 4.470 0.057 0.000 0.227 294 S C 1.823 176.468 174.600 0.076 0.000 1.022 294 S CA 1.011 59.237 58.200 0.045 0.000 0.958 294 S CB -0.187 63.028 63.200 0.025 0.000 0.797 294 S HN 0.710 nan 8.310 nan 0.000 0.493 295 E N 1.504 121.749 120.200 0.074 0.000 2.152 295 E HA -0.058 4.327 4.350 0.057 0.000 0.192 295 E C 1.922 178.583 176.600 0.102 0.000 0.983 295 E CA 0.695 57.160 56.400 0.110 0.000 0.818 295 E CB -0.059 29.686 29.700 0.075 0.000 0.758 295 E HN 0.479 nan 8.360 nan 0.000 0.467 296 K N 0.761 121.202 120.400 0.068 0.000 2.062 296 K HA -0.108 4.247 4.320 0.057 0.000 0.205 296 K C 2.166 178.801 176.600 0.058 0.000 1.051 296 K CA 0.647 56.965 56.287 0.050 0.000 0.941 296 K CB 0.020 32.547 32.500 0.044 0.000 0.719 296 K HN -0.029 nan 8.250 nan 0.000 0.440 297 E N 1.208 121.451 120.200 0.072 0.000 2.058 297 E HA -0.239 4.146 4.350 0.057 0.000 0.194 297 E C 1.988 178.651 176.600 0.106 0.000 0.997 297 E CA 1.550 57.995 56.400 0.075 0.000 0.801 297 E CB -0.227 29.515 29.700 0.070 0.000 0.746 297 E HN 0.304 nan 8.360 nan 0.000 0.450 298 H N 0.358 119.438 119.070 0.016 0.000 2.352 298 H HA -0.053 4.534 4.556 0.052 0.000 0.299 298 H C 1.760 177.098 175.328 0.017 0.000 1.097 298 H CA 2.433 58.490 56.048 0.015 0.000 1.311 298 H CB -0.467 29.302 29.762 0.011 0.000 1.377 298 H HN 0.173 nan 8.280 nan 0.000 0.504 299 A N -0.736 122.029 122.820 -0.091 0.000 1.902 299 A HA -0.173 4.181 4.320 0.057 0.000 0.217 299 A C 2.574 180.114 177.584 -0.074 0.000 1.181 299 A CA 2.136 54.085 52.037 -0.146 0.000 0.623 299 A CB -1.058 17.899 19.000 -0.071 0.000 0.818 299 A HN 0.570 nan 8.150 nan 0.000 0.443 300 T N -0.447 114.100 114.554 -0.011 0.000 2.788 300 T HA -0.120 4.264 4.350 0.057 0.000 0.268 300 T C 2.127 176.834 174.700 0.013 0.000 1.044 300 T CA 1.245 63.355 62.100 0.017 0.000 1.139 300 T CB -0.217 68.672 68.868 0.035 0.000 0.867 300 T HN 0.343 nan 8.240 nan 0.000 0.454 301 R N 0.885 121.392 120.500 0.012 0.000 2.070 301 R HA 0.044 4.418 4.340 0.057 0.000 0.233 301 R C 2.496 178.795 176.300 -0.002 0.000 1.137 301 R CA 1.066 57.178 56.100 0.022 0.000 0.945 301 R CB -1.018 29.319 30.300 0.060 0.000 0.845 301 R HN 0.429 nan 8.270 nan 0.000 0.430 302 L N 0.829 122.021 121.223 -0.052 0.000 2.131 302 L HA -0.154 4.221 4.340 0.057 0.000 0.210 302 L C 2.460 179.316 176.870 -0.024 0.000 1.092 302 L CA 0.632 55.437 54.840 -0.058 0.000 0.759 302 L CB -0.529 41.447 42.059 -0.138 0.000 0.903 302 L HN 0.162 nan 8.230 nan 0.000 0.435 303 L N 0.280 121.495 121.223 -0.012 0.000 2.275 303 L HA -0.141 4.234 4.340 0.057 0.000 0.215 303 L C 2.150 179.038 176.870 0.031 0.000 1.119 303 L CA 1.787 56.645 54.840 0.030 0.000 0.790 303 L CB -0.443 41.648 42.059 0.053 0.000 0.919 303 L HN 0.425 nan 8.230 nan 0.000 0.443 304 E N -1.122 119.088 120.200 0.018 0.000 2.127 304 E HA -0.128 4.256 4.350 0.057 0.000 0.191 304 E C 1.950 178.555 176.600 0.008 0.000 0.964 304 E CA 0.325 56.735 56.400 0.016 0.000 0.832 304 E CB 0.015 29.726 29.700 0.018 0.000 0.790 304 E HN 0.559 nan 8.360 nan 0.000 0.465 305 Q N 0.873 120.676 119.800 0.006 0.000 2.135 305 Q HA -0.134 4.240 4.340 0.057 0.000 0.204 305 Q C 2.141 178.137 176.000 -0.007 0.000 0.981 305 Q CA 1.420 57.224 55.803 0.002 0.000 0.856 305 Q CB -0.242 28.499 28.738 0.005 0.000 0.902 305 Q HN 0.185 nan 8.270 nan 0.000 0.425 306 A N 0.414 123.227 122.820 -0.011 0.000 2.216 306 A HA 0.116 4.470 4.320 0.057 0.000 0.214 306 A C 1.582 179.148 177.584 -0.030 0.000 1.160 306 A CA 0.956 52.976 52.037 -0.028 0.000 0.725 306 A CB -0.668 18.312 19.000 -0.034 0.000 0.784 306 A HN 0.523 nan 8.150 nan 0.000 0.472 307 G N -1.887 106.905 108.800 -0.014 0.000 2.160 307 G HA2 -0.306 3.688 3.960 0.057 0.000 0.244 307 G HA3 -0.306 3.688 3.960 0.057 0.000 0.244 307 G C 0.627 175.522 174.900 -0.009 0.000 1.022 307 G CA 0.701 45.792 45.100 -0.015 0.000 0.741 307 G HN 0.418 nan 8.290 nan 0.000 0.508 308 M N -1.091 118.515 119.600 0.011 0.000 2.552 308 M HA 0.249 4.763 4.480 0.057 0.000 0.264 308 M C 1.530 177.842 176.300 0.021 0.000 1.159 308 M CA 0.883 56.200 55.300 0.029 0.000 1.176 308 M CB 0.329 32.980 32.600 0.085 0.000 1.327 308 M HN 0.246 nan 8.290 nan 0.000 0.481 309 K N 0.000 120.415 120.400 0.026 0.000 2.780 309 K HA 0.000 4.354 4.320 0.057 0.000 0.191 309 K CA 0.000 56.300 56.287 0.021 0.000 0.838 309 K CB 0.000 32.520 32.500 0.034 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543