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 1r1n_1_I 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 0.000 176.313 176.300 0.022 0.000 2.045 1 D CA 0.000 54.018 54.000 0.031 0.000 0.868 1 D CB 0.000 40.810 40.800 0.016 0.000 0.688 2 I N -2.659 117.911 120.570 0.001 0.000 3.145 2 I HA 0.841 5.011 4.170 0.000 0.000 0.313 2 I C -0.883 175.204 176.117 -0.049 0.000 1.122 2 I CA -0.606 60.676 61.300 -0.029 0.000 0.987 2 I CB 2.726 40.688 38.000 -0.063 0.000 1.236 2 I HN 0.098 nan 8.210 nan 0.000 0.453 3 T N 2.555 117.094 114.554 -0.024 0.000 2.829 3 T HA 0.628 4.978 4.350 0.000 0.000 0.280 3 T C -0.718 174.009 174.700 0.045 0.000 0.999 3 T CA -0.433 61.682 62.100 0.024 0.000 0.983 3 T CB 1.896 70.818 68.868 0.090 0.000 0.968 3 T HN 0.427 nan 8.240 nan 0.000 0.446 4 V N 3.702 123.663 119.914 0.079 0.000 2.487 4 V HA 0.322 4.442 4.120 0.000 0.000 0.298 4 V C -1.120 175.190 176.094 0.360 0.000 1.028 4 V CA -0.945 61.452 62.300 0.160 0.000 0.860 4 V CB 1.407 33.239 31.823 0.014 0.000 0.991 4 V HN 0.792 nan 8.190 nan 0.000 0.427 5 Y N 3.774 124.182 120.300 0.179 0.000 2.636 5 Y HA 0.274 4.824 4.550 0.000 0.000 0.341 5 Y C 0.747 176.834 175.900 0.311 0.000 1.169 5 Y CA -0.860 57.370 58.100 0.217 0.000 1.498 5 Y CB -0.081 38.507 38.460 0.214 0.000 1.362 5 Y HN 0.723 nan 8.280 nan 0.000 0.494 6 N N 0.766 119.630 118.700 0.275 0.000 2.488 6 N HA 0.291 5.031 4.740 0.000 0.000 0.274 6 N C 0.918 176.472 175.510 0.075 0.000 1.111 6 N CA 0.355 53.507 53.050 0.171 0.000 0.974 6 N CB 1.157 39.694 38.487 0.084 0.000 1.089 6 N HN 0.639 nan 8.380 nan 0.000 0.465 7 G N 2.068 110.875 108.800 0.012 0.000 2.945 7 G HA2 -0.015 3.945 3.960 0.000 0.000 0.225 7 G HA3 -0.015 3.945 3.960 0.000 0.000 0.225 7 G C 0.491 175.317 174.900 -0.123 0.000 1.046 7 G CA -0.065 45.029 45.100 -0.010 0.000 0.842 7 G HN 0.623 nan 8.290 nan 0.000 0.543 8 Q N 0.053 119.692 119.800 -0.269 0.000 2.697 8 Q HA 0.081 4.421 4.340 0.000 0.000 0.196 8 Q C 0.063 175.926 176.000 -0.228 0.000 1.121 8 Q CA -0.594 55.004 55.803 -0.342 0.000 1.151 8 Q CB 0.159 28.459 28.738 -0.729 0.000 1.250 8 Q HN 0.336 nan 8.270 nan 0.000 0.658 9 H N 1.235 120.150 119.070 -0.259 0.000 3.070 9 H HA -0.065 4.491 4.556 0.000 0.000 0.313 9 H C 0.340 175.594 175.328 -0.124 0.000 0.997 9 H CA 0.873 56.819 56.048 -0.170 0.000 1.438 9 H CB 0.772 30.436 29.762 -0.164 0.000 1.455 9 H HN 0.605 nan 8.280 nan 0.000 0.575 10 K N 3.701 123.791 120.400 -0.518 0.000 2.585 10 K HA -0.101 4.219 4.320 0.000 0.000 0.194 10 K C 0.847 177.373 176.600 -0.124 0.000 1.037 10 K CA 1.127 57.247 56.287 -0.279 0.000 0.964 10 K CB 0.348 32.686 32.500 -0.269 0.000 0.787 10 K HN 0.698 nan 8.250 nan 0.000 0.488 11 E N -1.648 118.582 120.200 0.051 0.000 2.367 11 E HA 0.073 4.423 4.350 0.000 0.000 0.204 11 E C 1.492 178.217 176.600 0.208 0.000 0.840 11 E CA 0.366 56.889 56.400 0.205 0.000 1.051 11 E CB 0.330 30.231 29.700 0.335 0.000 1.051 11 E HN 0.253 nan 8.360 nan 0.000 0.509 12 A N 1.326 124.308 122.820 0.269 0.000 2.119 12 A HA 0.173 4.493 4.320 0.000 0.000 0.216 12 A C 2.189 179.844 177.584 0.119 0.000 1.152 12 A CA 1.166 53.282 52.037 0.131 0.000 0.708 12 A CB -0.202 18.823 19.000 0.041 0.000 0.805 12 A HN 0.217 nan 8.150 nan 0.000 0.460 13 A N -0.983 121.886 122.820 0.082 0.000 1.970 13 A HA -0.023 4.297 4.320 0.000 0.000 0.216 13 A C 2.035 179.729 177.584 0.185 0.000 1.170 13 A CA 1.605 53.704 52.037 0.103 0.000 0.645 13 A CB -0.260 18.722 19.000 -0.031 0.000 0.816 13 A HN 0.456 nan 8.150 nan 0.000 0.447 14 Q N -0.300 119.579 119.800 0.130 0.000 2.378 14 Q HA 0.174 4.514 4.340 0.000 0.000 0.205 14 Q C 1.779 177.872 176.000 0.154 0.000 0.954 14 Q CA 1.358 57.235 55.803 0.124 0.000 0.901 14 Q CB -0.403 28.385 28.738 0.084 0.000 0.981 14 Q HN 0.554 nan 8.270 nan 0.000 0.483 15 A N -1.087 121.836 122.820 0.171 0.000 2.021 15 A HA 0.032 4.352 4.320 0.000 0.000 0.216 15 A C 1.883 179.624 177.584 0.262 0.000 1.163 15 A CA 1.066 53.212 52.037 0.182 0.000 0.676 15 A CB -0.013 19.079 19.000 0.153 0.000 0.818 15 A HN 0.231 nan 8.150 nan 0.000 0.453 16 V N -0.716 119.399 119.914 0.335 0.000 2.878 16 V HA 0.004 4.124 4.120 0.000 0.000 0.250 16 V C 2.758 179.211 176.094 0.599 0.000 1.075 16 V CA 1.329 63.938 62.300 0.515 0.000 1.096 16 V CB -0.573 31.571 31.823 0.535 0.000 0.724 16 V HN 0.529 nan 8.190 nan 0.000 0.467 17 A N 0.057 123.136 122.820 0.431 0.000 1.898 17 A HA -0.122 4.198 4.320 0.000 0.000 0.214 17 A C 1.957 179.699 177.584 0.264 0.000 1.183 17 A CA 1.549 53.773 52.037 0.312 0.000 0.622 17 A CB -0.358 18.727 19.000 0.142 0.000 0.824 17 A HN 0.482 nan 8.150 nan 0.000 0.444 18 D N 0.284 120.807 120.400 0.204 0.000 2.120 18 D HA 0.023 4.663 4.640 0.000 0.000 0.202 18 D C 2.164 178.541 176.300 0.128 0.000 0.972 18 D CA 1.448 55.530 54.000 0.136 0.000 0.837 18 D CB -0.504 40.361 40.800 0.108 0.000 0.989 18 D HN 0.372 nan 8.370 nan 0.000 0.469 19 A N 0.235 123.171 122.820 0.194 0.000 2.125 19 A HA -0.155 4.165 4.320 0.000 0.000 0.219 19 A C 1.904 179.543 177.584 0.093 0.000 1.156 19 A CA 0.744 52.902 52.037 0.202 0.000 0.671 19 A CB -0.788 18.415 19.000 0.338 0.000 0.794 19 A HN 0.246 nan 8.150 nan 0.000 0.459 20 F N 0.758 120.599 119.950 -0.182 0.000 2.270 20 F HA -0.025 4.502 4.527 0.000 0.000 0.295 20 F C 2.299 177.930 175.800 -0.282 0.000 1.087 20 F CA 1.971 59.608 58.000 -0.605 0.000 1.365 20 F CB -0.515 38.224 39.000 -0.435 0.000 1.056 20 F HN 0.161 nan 8.300 nan 0.000 0.506 21 T N 1.016 115.458 114.554 -0.186 0.000 2.821 21 T HA -0.110 4.240 4.350 0.000 0.000 0.267 21 T C 1.254 175.828 174.700 -0.210 0.000 1.046 21 T CA 0.885 62.856 62.100 -0.215 0.000 1.139 21 T CB -0.371 68.471 68.868 -0.043 0.000 0.871 21 T HN 0.139 nan 8.240 nan 0.000 0.454 22 R N 1.486 121.909 120.500 -0.128 0.000 4.576 22 R HA 0.467 4.807 4.340 0.000 0.000 0.185 22 R C 0.626 176.863 176.300 -0.104 0.000 1.837 22 R CA 0.279 56.330 56.100 -0.082 0.000 1.520 22 R CB -0.237 30.054 30.300 -0.015 0.000 1.403 22 R HN 0.363 nan 8.270 nan 0.000 0.831 23 A N -0.673 122.042 122.820 -0.174 0.000 2.409 23 A HA -0.111 4.209 4.320 0.000 0.000 0.218 23 A C 1.212 178.661 177.584 -0.225 0.000 2.875 23 A CA 0.233 52.176 52.037 -0.156 0.000 1.543 23 A CB -0.239 18.691 19.000 -0.117 0.000 0.268 23 A HN 0.450 nan 8.150 nan 0.000 0.536 24 T N -4.873 109.469 114.554 -0.353 0.000 3.048 24 T HA 0.465 4.815 4.350 0.000 0.000 0.254 24 T C 1.928 176.472 174.700 -0.259 0.000 0.942 24 T CA 1.694 63.577 62.100 -0.361 0.000 0.931 24 T CB 0.451 68.918 68.868 -0.669 0.000 1.220 24 T HN 2.143 nan 8.240 nan 0.000 0.503 25 G N 1.947 110.593 108.800 -0.256 0.000 2.143 25 G HA2 -0.182 3.778 3.960 0.000 0.000 0.248 25 G HA3 -0.182 3.778 3.960 0.000 0.000 0.248 25 G C -0.029 174.797 174.900 -0.123 0.000 0.991 25 G CA 0.215 45.225 45.100 -0.149 0.000 0.689 25 G HN 0.712 nan 8.290 nan 0.000 0.522 26 I N 1.216 121.678 120.570 -0.180 0.000 2.297 26 I HA 0.232 4.402 4.170 0.000 0.000 0.291 26 I C 0.844 176.983 176.117 0.037 0.000 1.033 26 I CA -0.632 60.642 61.300 -0.042 0.000 1.253 26 I CB 0.868 38.899 38.000 0.052 0.000 1.396 26 I HN 0.005 nan 8.210 nan 0.000 0.476 27 K N 4.842 125.258 120.400 0.027 0.000 2.414 27 K HA 0.311 4.631 4.320 0.000 0.000 0.272 27 K C -0.690 175.932 176.600 0.036 0.000 0.993 27 K CA -0.183 56.122 56.287 0.030 0.000 0.964 27 K CB 0.996 33.503 32.500 0.011 0.000 0.925 27 K HN 0.311 nan 8.250 nan 0.000 0.487 28 V N 3.271 123.192 119.914 0.012 0.000 2.409 28 V HA 0.185 4.305 4.120 0.000 0.000 0.290 28 V C -0.292 175.772 176.094 -0.049 0.000 1.017 28 V CA -0.846 61.412 62.300 -0.069 0.000 0.841 28 V CB 1.333 33.063 31.823 -0.154 0.000 1.003 28 V HN 0.639 nan 8.190 nan 0.000 0.426 29 K N 4.762 125.136 120.400 -0.043 0.000 2.172 29 K HA 0.707 5.027 4.320 0.000 0.000 0.276 29 K C -1.252 175.344 176.600 -0.006 0.000 1.013 29 K CA -0.523 55.757 56.287 -0.011 0.000 0.913 29 K CB 1.022 33.526 32.500 0.008 0.000 1.055 29 K HN 0.595 nan 8.250 nan 0.000 0.461 30 L N 4.010 125.233 121.223 0.001 0.000 2.349 30 L HA 0.300 4.640 4.340 0.000 0.000 0.278 30 L C -0.337 176.519 176.870 -0.024 0.000 0.996 30 L CA -0.776 54.070 54.840 0.010 0.000 0.825 30 L CB 1.685 43.753 42.059 0.014 0.000 1.243 30 L HN 0.631 nan 8.230 nan 0.000 0.412 31 N N 2.245 120.910 118.700 -0.058 0.000 2.699 31 N HA 0.191 4.931 4.740 0.000 0.000 0.232 31 N C -1.008 174.387 175.510 -0.192 0.000 1.027 31 N CA -0.185 52.743 53.050 -0.204 0.000 0.920 31 N CB 1.109 39.297 38.487 -0.498 0.000 1.148 31 N HN 0.473 nan 8.380 nan 0.000 0.509 32 S N 1.451 117.083 115.700 -0.113 0.000 2.499 32 S HA 0.690 5.160 4.470 0.000 0.000 0.275 32 S C 0.228 174.778 174.600 -0.084 0.000 1.257 32 S CA -0.496 57.656 58.200 -0.080 0.000 1.050 32 S CB 1.390 64.548 63.200 -0.070 0.000 0.937 32 S HN 0.746 nan 8.310 nan 0.000 0.490 33 A N 3.935 126.723 122.820 -0.053 0.000 3.865 33 A HA 0.667 4.988 4.320 0.000 0.000 0.284 33 A C -1.403 176.186 177.584 0.010 0.000 1.105 33 A CA -0.946 51.071 52.037 -0.034 0.000 0.605 33 A CB 0.747 19.715 19.000 -0.054 0.000 1.594 33 A HN 0.607 nan 8.150 nan 0.000 0.741 34 K N -0.020 120.398 120.400 0.030 0.000 2.098 34 K HA 0.478 4.798 4.320 0.000 0.000 0.258 34 K C 1.198 177.869 176.600 0.118 0.000 0.973 34 K CA 0.007 56.328 56.287 0.058 0.000 0.898 34 K CB 1.313 33.841 32.500 0.046 0.000 1.057 34 K HN 0.755 nan 8.250 nan 0.000 0.447 35 G N 1.684 110.571 108.800 0.145 0.000 2.511 35 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 35 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 35 G C 0.848 175.879 174.900 0.219 0.000 1.218 35 G CA 0.882 46.140 45.100 0.263 0.000 0.788 35 G HN 0.675 nan 8.290 nan 0.000 0.560 36 D N 0.212 120.687 120.400 0.124 0.000 2.182 36 D HA -0.088 4.552 4.640 0.000 0.000 0.201 36 D C 2.600 178.925 176.300 0.042 0.000 0.986 36 D CA 0.803 54.847 54.000 0.073 0.000 0.847 36 D CB -0.114 40.718 40.800 0.054 0.000 0.942 36 D HN 0.428 nan 8.370 nan 0.000 0.467 37 Q N -0.156 119.674 119.800 0.049 0.000 2.123 37 Q HA -0.014 4.327 4.340 0.000 0.000 0.199 37 Q C 2.494 178.501 176.000 0.012 0.000 0.966 37 Q CA 0.544 56.363 55.803 0.025 0.000 0.845 37 Q CB 0.133 28.886 28.738 0.024 0.000 0.907 37 Q HN 0.340 nan 8.270 nan 0.000 0.439 38 L N -0.237 121.003 121.223 0.029 0.000 2.179 38 L HA -0.042 4.299 4.340 0.000 0.000 0.208 38 L C 2.447 179.211 176.870 -0.177 0.000 1.096 38 L CA 0.608 55.454 54.840 0.010 0.000 0.779 38 L CB -0.464 41.679 42.059 0.140 0.000 0.922 38 L HN 0.138 nan 8.230 nan 0.000 0.443 39 A N 0.483 123.145 122.820 -0.264 0.000 1.933 39 A HA -0.129 4.191 4.320 0.000 0.000 0.218 39 A C 2.328 179.815 177.584 -0.162 0.000 1.175 39 A CA 1.755 53.593 52.037 -0.333 0.000 0.628 39 A CB -1.088 17.811 19.000 -0.167 0.000 0.814 39 A HN 0.432 nan 8.150 nan 0.000 0.444 40 G N -1.458 107.294 108.800 -0.080 0.000 2.572 40 G HA2 -0.112 3.848 3.960 0.000 0.000 0.216 40 G HA3 -0.112 3.848 3.960 0.000 0.000 0.216 40 G C 1.513 176.395 174.900 -0.030 0.000 1.133 40 G CA 0.872 45.946 45.100 -0.043 0.000 0.791 40 G HN 0.608 nan 8.290 nan 0.000 0.538 41 Q N -0.411 119.379 119.800 -0.017 0.000 2.212 41 Q HA 0.135 4.475 4.340 0.000 0.000 0.199 41 Q C 2.359 178.367 176.000 0.014 0.000 0.950 41 Q CA 0.269 56.091 55.803 0.032 0.000 0.863 41 Q CB -0.042 28.758 28.738 0.104 0.000 0.944 41 Q HN 0.536 nan 8.270 nan 0.000 0.465 42 I N 0.439 120.972 120.570 -0.062 0.000 2.233 42 I HA -0.240 3.930 4.170 0.000 0.000 0.243 42 I C 2.221 178.279 176.117 -0.098 0.000 1.093 42 I CA 0.998 62.216 61.300 -0.137 0.000 1.380 42 I CB -0.161 37.679 38.000 -0.267 0.000 1.067 42 I HN 0.082 nan 8.210 nan 0.000 0.413 43 K N 0.529 120.878 120.400 -0.086 0.000 2.097 43 K HA -0.241 4.079 4.320 0.000 0.000 0.206 43 K C 2.085 178.663 176.600 -0.036 0.000 1.049 43 K CA 1.439 57.693 56.287 -0.056 0.000 0.933 43 K CB -0.173 32.299 32.500 -0.046 0.000 0.717 43 K HN 0.343 nan 8.250 nan 0.000 0.442 44 E N 1.293 121.476 120.200 -0.028 0.000 2.051 44 E HA -0.207 4.143 4.350 0.000 0.000 0.192 44 E C 1.473 178.066 176.600 -0.012 0.000 0.991 44 E CA 1.275 57.667 56.400 -0.014 0.000 0.799 44 E CB 0.171 29.868 29.700 -0.005 0.000 0.748 44 E HN 0.332 nan 8.360 nan 0.000 0.449 45 E N -0.185 120.006 120.200 -0.014 0.000 2.285 45 E HA 0.024 4.374 4.350 0.000 0.000 0.194 45 E C 1.276 177.861 176.600 -0.025 0.000 0.997 45 E CA 0.217 56.609 56.400 -0.013 0.000 0.845 45 E CB -0.039 29.656 29.700 -0.008 0.000 0.782 45 E HN 0.407 nan 8.360 nan 0.000 0.491 46 G N 1.572 110.350 108.800 -0.035 0.000 2.652 46 G HA2 -0.397 3.563 3.960 0.000 0.000 0.318 46 G HA3 -0.397 3.563 3.960 0.000 0.000 0.318 46 G C 0.625 175.503 174.900 -0.037 0.000 1.295 46 G CA 0.419 45.499 45.100 -0.034 0.000 0.999 46 G HN 0.310 nan 8.290 nan 0.000 0.548 47 S N 1.653 117.338 115.700 -0.025 0.000 2.942 47 S HA 0.232 4.702 4.470 0.000 0.000 0.244 47 S C 1.393 175.980 174.600 -0.021 0.000 1.011 47 S CA 0.547 58.733 58.200 -0.023 0.000 1.102 47 S CB -0.172 63.019 63.200 -0.014 0.000 0.812 47 S HN 0.497 nan 8.310 nan 0.000 0.486 48 R N 0.126 120.612 120.500 -0.024 0.000 2.549 48 R HA 0.200 4.541 4.340 0.000 0.000 0.361 48 R C 0.078 176.366 176.300 -0.020 0.000 0.969 48 R CA -0.052 56.039 56.100 -0.016 0.000 1.158 48 R CB 0.459 30.755 30.300 -0.007 0.000 1.456 48 R HN 0.210 nan 8.270 nan 0.000 0.540 49 S N 3.218 118.889 115.700 -0.048 0.000 2.499 49 S HA 0.203 4.673 4.470 0.000 0.000 0.275 49 S C -1.426 173.126 174.600 -0.080 0.000 1.257 49 S CA -1.180 56.972 58.200 -0.080 0.000 1.050 49 S CB 0.957 64.052 63.200 -0.176 0.000 0.937 49 S HN 0.070 nan 8.310 nan 0.000 0.490 50 P HA 0.163 nan 4.420 nan 0.000 0.249 50 P C -0.197 177.087 177.300 -0.028 0.000 1.241 50 P CA 0.013 63.115 63.100 0.003 0.000 0.781 50 P CB -0.209 31.532 31.700 0.067 0.000 1.088 51 A N 0.736 123.430 122.820 -0.209 0.000 2.354 51 A HA 0.253 4.573 4.320 0.000 0.000 0.281 51 A C 0.758 178.239 177.584 -0.171 0.000 1.174 51 A CA -0.297 51.529 52.037 -0.352 0.000 0.828 51 A CB 0.289 18.616 19.000 -1.121 0.000 1.099 51 A HN -0.109 nan 8.150 nan 0.000 0.516 52 D N 1.189 121.550 120.400 -0.065 0.000 2.323 52 D HA 0.151 4.791 4.640 0.000 0.000 0.218 52 D C 0.283 176.593 176.300 0.015 0.000 0.973 52 D CA 1.130 55.117 54.000 -0.022 0.000 0.890 52 D CB 0.309 41.104 40.800 -0.008 0.000 1.011 52 D HN 0.287 nan 8.370 nan 0.000 0.499 53 V N 0.621 120.565 119.914 0.049 0.000 2.962 53 V HA 0.366 4.486 4.120 0.000 0.000 0.313 53 V C -1.396 174.851 176.094 0.255 0.000 1.099 53 V CA -1.036 61.349 62.300 0.141 0.000 0.971 53 V CB 2.987 34.919 31.823 0.183 0.000 1.028 53 V HN -0.073 nan 8.190 nan 0.000 0.430 54 F N 3.987 123.997 119.950 0.100 0.000 2.434 54 F HA 0.506 5.033 4.527 -0.000 0.000 0.367 54 F C -0.997 174.931 175.800 0.214 0.000 1.093 54 F CA -1.492 56.595 58.000 0.146 0.000 1.085 54 F CB 0.674 39.718 39.000 0.073 0.000 1.322 54 F HN 0.518 nan 8.300 nan 0.000 0.452 55 Y N 4.587 124.867 120.300 -0.033 0.000 2.613 55 Y HA 0.337 4.887 4.550 0.000 0.000 0.354 55 Y C 0.169 175.784 175.900 -0.476 0.000 1.063 55 Y CA -0.362 57.639 58.100 -0.165 0.000 1.384 55 Y CB 0.086 38.583 38.460 0.061 0.000 1.199 55 Y HN 0.520 nan 8.280 nan 0.000 0.517 56 S N 3.823 119.189 115.700 -0.556 0.000 2.541 56 S HA 0.221 4.691 4.470 0.000 0.000 0.283 56 S C 0.904 175.364 174.600 -0.234 0.000 1.196 56 S CA -0.686 57.110 58.200 -0.672 0.000 1.062 56 S CB 0.663 63.217 63.200 -1.076 0.000 1.009 56 S HN 0.759 nan 8.310 nan 0.000 0.502 57 E N 3.654 123.759 120.200 -0.159 0.000 2.474 57 E HA 0.073 4.423 4.350 0.000 0.000 0.194 57 E C 0.263 176.825 176.600 -0.063 0.000 1.041 57 E CA 0.188 56.524 56.400 -0.107 0.000 0.874 57 E CB 0.107 29.746 29.700 -0.101 0.000 0.914 57 E HN 0.689 nan 8.360 nan 0.000 0.498 58 Q N 0.417 120.178 119.800 -0.065 0.000 2.353 58 Q HA 0.292 4.632 4.340 0.000 0.000 0.268 58 Q C 0.481 176.420 176.000 -0.102 0.000 1.045 58 Q CA -0.676 55.105 55.803 -0.036 0.000 0.811 58 Q CB 1.506 30.250 28.738 0.009 0.000 1.305 58 Q HN -0.072 nan 8.270 nan 0.000 0.447 59 I N 4.200 124.712 120.570 -0.098 0.000 2.233 59 I HA -0.078 4.092 4.170 0.000 0.000 0.243 59 I C -0.876 175.093 176.117 -0.247 0.000 1.093 59 I CA 0.558 61.713 61.300 -0.243 0.000 1.380 59 I CB -1.877 36.058 38.000 -0.108 0.000 1.067 59 I HN 0.596 nan 8.210 nan 0.000 0.413 60 P HA -0.093 nan 4.420 nan 0.000 0.221 60 P C 1.529 178.805 177.300 -0.040 0.000 1.145 60 P CA 1.469 64.537 63.100 -0.054 0.000 0.795 60 P CB 0.052 31.750 31.700 -0.004 0.000 0.775 61 A N -1.012 121.800 122.820 -0.014 0.000 1.968 61 A HA -0.094 4.226 4.320 0.000 0.000 0.217 61 A C 2.038 179.699 177.584 0.129 0.000 1.169 61 A CA 1.188 53.282 52.037 0.095 0.000 0.638 61 A CB -1.355 17.777 19.000 0.220 0.000 0.812 61 A HN 0.153 nan 8.150 nan 0.000 0.446 62 L N -1.182 120.012 121.223 -0.049 0.000 2.270 62 L HA 0.009 4.349 4.340 0.000 0.000 0.210 62 L C 2.945 179.670 176.870 -0.242 0.000 1.104 62 L CA 0.642 55.376 54.840 -0.176 0.000 0.804 62 L CB -0.352 41.289 42.059 -0.696 0.000 0.937 62 L HN 0.392 nan 8.230 nan 0.000 0.450 63 A N -0.467 122.219 122.820 -0.224 0.000 1.902 63 A HA -0.240 4.080 4.320 0.000 0.000 0.217 63 A C 2.430 180.015 177.584 0.000 0.000 1.181 63 A CA 2.433 54.427 52.037 -0.072 0.000 0.623 63 A CB -0.901 18.077 19.000 -0.037 0.000 0.818 63 A HN 0.322 nan 8.150 nan 0.000 0.443 64 T N -0.561 113.989 114.554 -0.007 0.000 2.746 64 T HA -0.046 4.304 4.350 0.000 0.000 0.267 64 T C 1.740 176.442 174.700 0.003 0.000 1.039 64 T CA 1.504 63.606 62.100 0.005 0.000 1.142 64 T CB -0.365 68.502 68.868 -0.001 0.000 0.866 64 T HN 0.349 nan 8.240 nan 0.000 0.444 65 L N 0.596 121.817 121.223 -0.003 0.000 2.240 65 L HA 0.030 4.370 4.340 0.000 0.000 0.211 65 L C 2.869 179.762 176.870 0.037 0.000 1.106 65 L CA 0.983 55.819 54.840 -0.006 0.000 0.793 65 L CB -0.466 41.573 42.059 -0.033 0.000 0.927 65 L HN 0.321 nan 8.230 nan 0.000 0.446 66 S N 0.427 116.168 115.700 0.069 0.000 2.345 66 S HA -0.082 4.388 4.470 0.000 0.000 0.220 66 S C 1.781 176.438 174.600 0.095 0.000 1.031 66 S CA 0.981 59.258 58.200 0.128 0.000 0.996 66 S CB -0.072 63.264 63.200 0.227 0.000 0.882 66 S HN 0.382 nan 8.310 nan 0.000 0.445 67 A N -0.084 122.781 122.820 0.076 0.000 2.223 67 A HA 0.612 4.932 4.320 0.000 0.000 0.222 67 A C 1.090 178.697 177.584 0.037 0.000 1.317 67 A CA 0.749 52.820 52.037 0.057 0.000 0.985 67 A CB -0.882 18.149 19.000 0.051 0.000 0.858 67 A HN 0.755 nan 8.150 nan 0.000 0.496 68 A N -0.732 122.109 122.820 0.035 0.000 2.674 68 A HA 0.350 4.670 4.320 0.000 0.000 0.274 68 A C 0.535 178.131 177.584 0.020 0.000 1.065 68 A CA 0.134 52.182 52.037 0.020 0.000 0.978 68 A CB -0.545 18.459 19.000 0.006 0.000 1.242 68 A HN 0.543 nan 8.150 nan 0.000 0.583 69 N N -0.377 118.343 118.700 0.033 0.000 2.696 69 N HA -0.197 4.543 4.740 0.000 0.000 0.249 69 N C 0.704 176.228 175.510 0.024 0.000 1.090 69 N CA 0.705 53.774 53.050 0.032 0.000 0.716 69 N CB -0.881 37.619 38.487 0.022 0.000 1.020 69 N HN 0.573 nan 8.380 nan 0.000 0.548 70 L N -0.244 120.992 121.223 0.023 0.000 2.298 70 L HA 0.169 4.509 4.340 0.000 0.000 0.209 70 L C 1.034 177.917 176.870 0.021 0.000 1.084 70 L CA 0.565 55.408 54.840 0.005 0.000 0.816 70 L CB 0.113 42.160 42.059 -0.019 0.000 0.967 70 L HN 0.172 nan 8.230 nan 0.000 0.460 71 L N -0.116 121.142 121.223 0.058 0.000 2.439 71 L HA 0.215 4.555 4.340 0.000 0.000 0.261 71 L C -0.019 176.898 176.870 0.078 0.000 1.153 71 L CA -0.351 54.544 54.840 0.091 0.000 0.808 71 L CB 0.674 42.830 42.059 0.162 0.000 1.126 71 L HN -0.065 nan 8.230 nan 0.000 0.460 72 E N 2.800 123.047 120.200 0.078 0.000 2.191 72 E HA 0.369 4.719 4.350 0.000 0.000 0.274 72 E C -2.447 174.188 176.600 0.058 0.000 0.948 72 E CA -2.144 54.290 56.400 0.057 0.000 0.802 72 E CB 1.420 31.147 29.700 0.045 0.000 1.137 72 E HN 0.160 nan 8.360 nan 0.000 0.397 73 P HA 0.061 nan 4.420 nan 0.000 0.270 73 P C -0.735 176.572 177.300 0.012 0.000 1.223 73 P CA 0.055 63.166 63.100 0.017 0.000 0.785 73 P CB 0.688 32.390 31.700 0.004 0.000 0.923 74 L N 2.271 123.488 121.223 -0.011 0.000 2.365 74 L HA 0.448 4.788 4.340 0.000 0.000 0.273 74 L C -1.917 174.937 176.870 -0.027 0.000 1.000 74 L CA -2.532 52.300 54.840 -0.014 0.000 0.819 74 L CB 1.943 43.989 42.059 -0.023 0.000 1.284 74 L HN 0.283 nan 8.230 nan 0.000 0.418 75 P HA -0.021 nan 4.420 nan 0.000 0.267 75 P C 0.299 177.579 177.300 -0.033 0.000 1.200 75 P CA -0.128 62.961 63.100 -0.018 0.000 0.772 75 P CB 1.056 32.753 31.700 -0.006 0.000 0.855 76 A N 3.143 125.942 122.820 -0.034 0.000 1.948 76 A HA -0.217 4.103 4.320 0.000 0.000 0.220 76 A C 2.312 179.872 177.584 -0.040 0.000 1.177 76 A CA 2.372 54.383 52.037 -0.044 0.000 0.636 76 A CB -1.674 17.304 19.000 -0.038 0.000 0.815 76 A HN 0.699 nan 8.150 nan 0.000 0.449 77 S N -0.719 114.965 115.700 -0.026 0.000 2.374 77 S HA -0.202 4.268 4.470 0.000 0.000 0.227 77 S C 1.862 176.447 174.600 -0.025 0.000 1.037 77 S CA 2.043 60.232 58.200 -0.019 0.000 1.024 77 S CB -1.291 61.904 63.200 -0.007 0.000 0.861 77 S HN 0.531 nan 8.310 nan 0.000 0.456 78 T N 3.084 117.621 114.554 -0.029 0.000 2.643 78 T HA 0.081 4.431 4.350 0.000 0.000 0.264 78 T C 1.820 176.486 174.700 -0.057 0.000 1.045 78 T CA 1.621 63.698 62.100 -0.038 0.000 1.155 78 T CB -0.577 68.269 68.868 -0.035 0.000 0.863 78 T HN 0.403 nan 8.240 nan 0.000 0.420 79 I N 1.668 122.195 120.570 -0.073 0.000 2.118 79 I HA -0.242 3.928 4.170 0.000 0.000 0.241 79 I C 2.701 178.764 176.117 -0.089 0.000 1.070 79 I CA 1.172 62.411 61.300 -0.101 0.000 1.327 79 I CB -0.549 37.368 38.000 -0.138 0.000 1.034 79 I HN 0.249 nan 8.210 nan 0.000 0.405 80 N N 0.958 119.614 118.700 -0.074 0.000 2.192 80 N HA -0.228 4.513 4.740 0.000 0.000 0.188 80 N C 1.716 177.195 175.510 -0.051 0.000 1.013 80 N CA 1.479 54.492 53.050 -0.062 0.000 0.863 80 N CB -0.052 38.407 38.487 -0.046 0.000 0.990 80 N HN 0.447 nan 8.380 nan 0.000 0.430 81 E N -0.652 119.522 120.200 -0.044 0.000 2.049 81 E HA -0.172 4.178 4.350 0.000 0.000 0.198 81 E C 1.584 178.153 176.600 -0.051 0.000 1.007 81 E CA 1.949 58.328 56.400 -0.034 0.000 0.809 81 E CB -0.213 29.468 29.700 -0.032 0.000 0.749 81 E HN 0.587 nan 8.360 nan 0.000 0.450 82 T N -1.037 113.482 114.554 -0.060 0.000 3.148 82 T HA 0.079 4.429 4.350 0.000 0.000 0.253 82 T C 0.941 175.602 174.700 -0.064 0.000 1.134 82 T CA -0.210 61.855 62.100 -0.058 0.000 1.051 82 T CB 0.052 68.893 68.868 -0.045 0.000 0.959 82 T HN -0.045 nan 8.240 nan 0.000 0.525 83 R N 0.993 121.448 120.500 -0.074 0.000 2.802 83 R HA 0.421 4.761 4.340 0.000 0.000 0.264 83 R C 0.591 176.847 176.300 -0.074 0.000 0.996 83 R CA 1.177 57.228 56.100 -0.081 0.000 1.123 83 R CB -0.133 30.121 30.300 -0.076 0.000 0.996 83 R HN 0.603 nan 8.270 nan 0.000 0.444 84 G N 0.875 109.632 108.800 -0.073 0.000 2.340 84 G HA2 0.137 4.097 3.960 0.000 0.000 0.298 84 G HA3 0.137 4.097 3.960 0.000 0.000 0.298 84 G C -1.834 173.032 174.900 -0.056 0.000 1.498 84 G CA -1.000 44.065 45.100 -0.058 0.000 0.847 84 G HN 0.385 nan 8.290 nan 0.000 0.594 85 K N 0.143 120.519 120.400 -0.040 0.000 2.451 85 K HA 0.501 4.821 4.320 0.000 0.000 0.280 85 K C 1.450 178.034 176.600 -0.026 0.000 1.020 85 K CA 1.749 58.016 56.287 -0.034 0.000 1.008 85 K CB 0.500 32.986 32.500 -0.023 0.000 0.917 85 K HN 2.179 nan 8.250 nan 0.000 0.478 86 G N 2.014 110.791 108.800 -0.038 0.000 2.225 86 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 86 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 86 G C -0.098 174.717 174.900 -0.142 0.000 0.988 86 G CA 0.135 45.218 45.100 -0.028 0.000 0.625 86 G HN 0.584 nan 8.290 nan 0.000 0.527 87 V N 2.778 122.574 119.914 -0.198 0.000 2.572 87 V HA 0.372 4.492 4.120 0.000 0.000 0.291 87 V C -1.242 174.641 176.094 -0.352 0.000 1.039 87 V CA -0.799 61.262 62.300 -0.398 0.000 1.055 87 V CB 1.030 32.719 31.823 -0.222 0.000 0.969 87 V HN 0.197 nan 8.190 nan 0.000 0.482 88 P HA 0.247 nan 4.420 nan 0.000 0.271 88 P C -0.899 176.309 177.300 -0.155 0.000 1.220 88 P CA 0.058 63.058 63.100 -0.167 0.000 0.768 88 P CB 0.609 32.295 31.700 -0.023 0.000 0.848 89 V N 2.700 122.502 119.914 -0.186 0.000 2.604 89 V HA 0.628 4.748 4.120 0.000 0.000 0.305 89 V C 0.283 176.107 176.094 -0.451 0.000 1.043 89 V CA -1.045 61.036 62.300 -0.366 0.000 0.888 89 V CB 1.755 33.432 31.823 -0.244 0.000 0.995 89 V HN 0.637 nan 8.190 nan 0.000 0.429 90 A N 2.943 125.238 122.820 -0.876 0.000 2.371 90 A HA 0.705 5.025 4.320 0.000 0.000 0.257 90 A C 1.311 178.714 177.584 -0.302 0.000 1.089 90 A CA 0.400 52.000 52.037 -0.728 0.000 0.794 90 A CB 0.800 18.933 19.000 -1.446 0.000 1.029 90 A HN 1.324 nan 8.150 nan 0.000 0.488 91 A N 1.735 124.495 122.820 -0.100 0.000 1.872 91 A HA -0.040 4.280 4.320 0.000 0.000 0.214 91 A C 1.724 179.269 177.584 -0.065 0.000 1.187 91 A CA 1.572 53.577 52.037 -0.054 0.000 0.614 91 A CB -0.331 18.677 19.000 0.013 0.000 0.826 91 A HN 0.801 nan 8.150 nan 0.000 0.442 92 K N -0.359 120.017 120.400 -0.040 0.000 2.444 92 K HA 0.107 4.428 4.320 0.000 0.000 0.193 92 K C -0.433 176.120 176.600 -0.078 0.000 1.024 92 K CA 0.134 56.402 56.287 -0.031 0.000 1.077 92 K CB 0.080 32.594 32.500 0.025 0.000 0.833 92 K HN 0.399 nan 8.250 nan 0.000 0.517 93 K N 1.822 122.115 120.400 -0.179 0.000 3.077 93 K HA -0.160 4.160 4.320 0.000 0.000 0.264 93 K C -0.285 176.220 176.600 -0.160 0.000 1.008 93 K CA 1.101 57.249 56.287 -0.231 0.000 0.740 93 K CB -1.248 31.160 32.500 -0.153 0.000 1.273 93 K HN 0.500 nan 8.250 nan 0.000 0.477 94 D N -0.153 120.175 120.400 -0.119 0.000 2.402 94 D HA 0.020 4.660 4.640 0.000 0.000 0.216 94 D C 0.455 176.868 176.300 0.188 0.000 1.128 94 D CA -0.219 53.811 54.000 0.051 0.000 0.833 94 D CB 0.069 40.949 40.800 0.132 0.000 0.971 94 D HN 0.457 nan 8.370 nan 0.000 0.503 95 W N -0.562 120.737 121.300 -0.002 0.000 3.146 95 W HA 0.613 5.273 4.660 -0.000 0.000 0.319 95 W C -2.488 174.011 176.519 -0.033 0.000 1.258 95 W CA -1.171 56.168 57.345 -0.011 0.000 1.189 95 W CB 0.970 30.436 29.460 0.010 0.000 1.412 95 W HN -0.264 nan 8.180 nan 0.000 0.567 96 V N 1.817 121.899 119.914 0.280 0.000 2.841 96 V HA 0.780 4.900 4.120 0.000 0.000 0.310 96 V C -0.254 175.992 176.094 0.254 0.000 1.090 96 V CA -0.441 61.923 62.300 0.107 0.000 0.930 96 V CB 1.495 33.307 31.823 -0.018 0.000 1.014 96 V HN 0.971 nan 8.190 nan 0.000 0.425 97 A N 5.538 128.479 122.820 0.201 0.000 2.371 97 A HA 0.669 4.989 4.320 0.000 0.000 0.257 97 A C 0.275 177.919 177.584 0.100 0.000 1.089 97 A CA -0.081 52.077 52.037 0.202 0.000 0.794 97 A CB 0.620 19.700 19.000 0.132 0.000 1.029 97 A HN 0.966 nan 8.150 nan 0.000 0.488 98 L N 1.066 122.356 121.223 0.112 0.000 2.675 98 L HA 0.181 4.521 4.340 0.000 0.000 0.178 98 L C 1.293 178.211 176.870 0.079 0.000 1.135 98 L CA 0.803 55.679 54.840 0.060 0.000 0.855 98 L CB -0.409 41.678 42.059 0.047 0.000 1.235 98 L HN 0.830 nan 8.230 nan 0.000 0.499 99 S N -0.944 114.815 115.700 0.099 0.000 2.823 99 S HA 0.808 5.278 4.470 0.000 0.000 0.316 99 S C -0.303 174.355 174.600 0.098 0.000 1.116 99 S CA -0.319 57.927 58.200 0.076 0.000 0.911 99 S CB 1.821 65.022 63.200 0.003 0.000 1.276 99 S HN 0.145 nan 8.310 nan 0.000 0.565 100 G N -0.077 108.757 108.800 0.055 0.000 2.662 100 G HA2 0.626 4.586 3.960 0.000 0.000 0.302 100 G HA3 0.626 4.586 3.960 0.000 0.000 0.302 100 G C -1.463 173.467 174.900 0.050 0.000 1.389 100 G CA -0.992 44.087 45.100 -0.036 0.000 0.998 100 G HN 0.630 nan 8.290 nan 0.000 0.502 101 R N 1.193 121.669 120.500 -0.039 0.000 2.393 101 R HA 0.613 4.953 4.340 0.000 0.000 0.315 101 R C -0.459 175.939 176.300 0.164 0.000 0.952 101 R CA -0.645 55.531 56.100 0.127 0.000 0.842 101 R CB 2.124 32.428 30.300 0.006 0.000 1.163 101 R HN 0.471 nan 8.270 nan 0.000 0.450 102 S N 2.014 117.898 115.700 0.308 0.000 2.593 102 S HA 0.414 4.884 4.470 0.000 0.000 0.297 102 S C -0.137 174.579 174.600 0.194 0.000 1.112 102 S CA -0.868 57.455 58.200 0.205 0.000 1.043 102 S CB 0.869 64.214 63.200 0.242 0.000 1.054 102 S HN 0.418 nan 8.310 nan 0.000 0.516 103 R N 1.756 122.320 120.500 0.106 0.000 2.441 103 R HA 0.496 4.836 4.340 0.000 0.000 0.284 103 R C -0.133 176.150 176.300 -0.029 0.000 1.070 103 R CA -0.296 55.833 56.100 0.049 0.000 1.047 103 R CB 0.961 31.282 30.300 0.034 0.000 1.016 103 R HN 0.584 nan 8.270 nan 0.000 0.477 104 V N -1.279 118.560 119.914 -0.125 0.000 3.206 104 V HA 0.547 4.667 4.120 0.000 0.000 0.305 104 V C -0.782 175.155 176.094 -0.262 0.000 1.257 104 V CA -0.957 61.157 62.300 -0.311 0.000 1.057 104 V CB 2.478 33.989 31.823 -0.521 0.000 1.075 104 V HN 0.334 nan 8.190 nan 0.000 0.443 105 V N 1.999 121.732 119.914 -0.302 0.000 2.305 105 V HA 0.384 4.504 4.120 0.000 0.000 0.275 105 V C 0.059 176.058 176.094 -0.158 0.000 1.020 105 V CA -0.427 61.717 62.300 -0.260 0.000 0.811 105 V CB 1.178 32.816 31.823 -0.307 0.000 1.031 105 V HN 0.859 nan 8.190 nan 0.000 0.439 106 V N 8.162 127.958 119.914 -0.196 0.000 2.439 106 V HA 0.415 4.535 4.120 0.000 0.000 0.271 106 V C -0.400 175.654 176.094 -0.068 0.000 1.040 106 V CA 0.014 62.179 62.300 -0.223 0.000 1.002 106 V CB 0.455 32.133 31.823 -0.241 0.000 1.000 106 V HN 0.761 nan 8.190 nan 0.000 0.477 107 Y N 3.313 123.539 120.300 -0.123 0.000 2.487 107 Y HA 0.680 5.230 4.550 0.000 0.000 0.337 107 Y C -0.147 175.770 175.900 0.029 0.000 1.076 107 Y CA -2.316 55.775 58.100 -0.015 0.000 1.115 107 Y CB 0.729 39.214 38.460 0.041 0.000 1.235 107 Y HN 0.509 nan 8.280 nan 0.000 0.468 108 D N 1.327 121.812 120.400 0.141 0.000 2.338 108 D HA 0.123 4.763 4.640 0.000 0.000 0.255 108 D C 0.652 177.038 176.300 0.144 0.000 1.237 108 D CA 0.261 54.317 54.000 0.093 0.000 0.883 108 D CB 1.236 42.099 40.800 0.105 0.000 1.087 108 D HN 0.791 nan 8.370 nan 0.000 0.485 109 T N 3.670 118.265 114.554 0.067 0.000 2.929 109 T HA -0.128 4.222 4.350 0.000 0.000 0.271 109 T C 1.726 176.504 174.700 0.129 0.000 1.085 109 T CA 0.998 63.173 62.100 0.124 0.000 1.125 109 T CB 0.118 69.032 68.868 0.075 0.000 0.874 109 T HN 0.406 nan 8.240 nan 0.000 0.494 110 R N 0.283 120.839 120.500 0.094 0.000 2.200 110 R HA 0.168 4.508 4.340 0.000 0.000 0.208 110 R C 2.295 178.632 176.300 0.061 0.000 1.033 110 R CA 0.543 56.679 56.100 0.059 0.000 1.000 110 R CB 0.152 30.456 30.300 0.008 0.000 0.906 110 R HN 0.157 nan 8.270 nan 0.000 0.462 111 K N -0.080 120.372 120.400 0.086 0.000 2.240 111 K HA 0.217 4.537 4.320 0.000 0.000 0.202 111 K C 0.860 177.514 176.600 0.090 0.000 1.053 111 K CA 0.537 56.869 56.287 0.075 0.000 0.973 111 K CB 0.378 32.925 32.500 0.079 0.000 0.924 111 K HN 0.043 nan 8.250 nan 0.000 0.477 112 L N -0.231 121.089 121.223 0.161 0.000 2.299 112 L HA 0.323 4.663 4.340 0.000 0.000 0.268 112 L C 0.266 177.250 176.870 0.189 0.000 1.012 112 L CA -0.532 54.406 54.840 0.164 0.000 0.816 112 L CB 1.864 44.053 42.059 0.218 0.000 1.355 112 L HN -0.008 nan 8.230 nan 0.000 0.457 113 S N -1.606 114.151 115.700 0.096 0.000 2.806 113 S HA 0.273 4.743 4.470 0.000 0.000 0.306 113 S C 0.271 174.825 174.600 -0.077 0.000 1.167 113 S CA -0.485 57.763 58.200 0.080 0.000 0.847 113 S CB 1.615 64.852 63.200 0.061 0.000 1.216 113 S HN 0.625 nan 8.310 nan 0.000 0.532 114 E N 0.591 120.762 120.200 -0.048 0.000 2.216 114 E HA 0.097 4.447 4.350 0.000 0.000 0.192 114 E C 0.488 177.061 176.600 -0.045 0.000 0.988 114 E CA 0.691 57.027 56.400 -0.106 0.000 0.834 114 E CB 0.032 29.728 29.700 -0.007 0.000 0.772 114 E HN 0.439 nan 8.360 nan 0.000 0.479 115 K N 0.991 121.387 120.400 -0.007 0.000 2.589 115 K HA 0.007 4.327 4.320 0.000 0.000 0.204 115 K C 0.272 176.880 176.600 0.012 0.000 1.029 115 K CA 0.181 56.472 56.287 0.008 0.000 1.177 115 K CB 0.393 32.901 32.500 0.013 0.000 0.902 115 K HN 0.044 nan 8.250 nan 0.000 0.501 116 D N -0.051 120.362 120.400 0.022 0.000 2.602 116 D HA 0.042 4.682 4.640 0.000 0.000 0.284 116 D C 0.738 177.149 176.300 0.185 0.000 1.065 116 D CA -0.056 53.976 54.000 0.054 0.000 0.923 116 D CB 0.233 41.047 40.800 0.023 0.000 1.373 116 D HN 0.034 nan 8.370 nan 0.000 0.492 117 L N 2.297 123.636 121.223 0.194 0.000 2.516 117 L HA -0.035 4.305 4.340 0.000 0.000 0.288 117 L C 1.127 178.064 176.870 0.113 0.000 1.246 117 L CA 0.246 55.238 54.840 0.254 0.000 0.844 117 L CB 0.323 42.400 42.059 0.030 0.000 1.106 117 L HN -0.103 nan 8.230 nan 0.000 0.509 118 E N 1.838 121.971 120.200 -0.112 0.000 2.410 118 E HA 0.041 4.391 4.350 0.000 0.000 0.255 118 E C 0.338 176.875 176.600 -0.104 0.000 1.194 118 E CA -0.166 56.083 56.400 -0.253 0.000 0.955 118 E CB 0.572 29.781 29.700 -0.818 0.000 0.988 118 E HN 0.354 nan 8.360 nan 0.000 0.461 119 K N -0.320 120.035 120.400 -0.075 0.000 2.355 119 K HA 0.144 4.464 4.320 0.000 0.000 0.198 119 K C 0.370 176.972 176.600 0.004 0.000 1.039 119 K CA 0.030 56.317 56.287 -0.001 0.000 1.075 119 K CB 0.734 33.232 32.500 -0.003 0.000 0.870 119 K HN 0.193 nan 8.250 nan 0.000 0.540 120 S N 0.596 116.263 115.700 -0.056 0.000 2.736 120 S HA 0.188 4.658 4.470 0.000 0.000 0.285 120 S C 0.572 175.138 174.600 -0.056 0.000 1.163 120 S CA -0.515 57.656 58.200 -0.048 0.000 1.025 120 S CB 1.611 64.776 63.200 -0.058 0.000 1.030 120 S HN -0.101 nan 8.310 nan 0.000 0.486 121 V N 6.546 126.475 119.914 0.025 0.000 2.794 121 V HA -0.120 4.001 4.120 0.000 0.000 0.260 121 V C 1.729 177.934 176.094 0.185 0.000 1.103 121 V CA 2.007 64.438 62.300 0.220 0.000 1.125 121 V CB -0.584 31.284 31.823 0.074 0.000 0.702 121 V HN 0.884 nan 8.190 nan 0.000 0.494 122 L N 0.179 121.336 121.223 -0.111 0.000 2.549 122 L HA -0.037 4.303 4.340 0.000 0.000 0.229 122 L C 1.550 178.566 176.870 0.243 0.000 1.158 122 L CA 0.865 55.638 54.840 -0.112 0.000 0.842 122 L CB -0.426 41.533 42.059 -0.168 0.000 0.952 122 L HN 0.429 nan 8.230 nan 0.000 0.452 123 N N -1.654 117.096 118.700 0.083 0.000 2.214 123 N HA 0.026 4.766 4.740 0.000 0.000 0.214 123 N C 0.431 175.862 175.510 -0.132 0.000 1.132 123 N CA 0.139 53.184 53.050 -0.009 0.000 0.856 123 N CB 0.508 38.932 38.487 -0.104 0.000 1.020 123 N HN 0.270 nan 8.380 nan 0.000 0.509 124 Y N 0.504 120.834 120.300 0.050 0.000 2.495 124 Y HA 0.289 4.839 4.550 0.000 0.000 0.293 124 Y C 1.513 177.400 175.900 -0.020 0.000 1.186 124 Y CA -0.203 57.790 58.100 -0.178 0.000 1.266 124 Y CB 0.337 38.681 38.460 -0.193 0.000 1.101 124 Y HN 0.049 nan 8.280 nan 0.000 0.517 125 A N -0.736 122.182 122.820 0.163 0.000 2.538 125 A HA 0.215 4.535 4.320 0.000 0.000 0.269 125 A C 0.853 178.533 177.584 0.161 0.000 1.231 125 A CA 0.041 52.134 52.037 0.093 0.000 0.948 125 A CB -0.483 18.503 19.000 -0.023 0.000 1.110 125 A HN 0.184 nan 8.150 nan 0.000 0.529 126 T N -3.419 111.192 114.554 0.094 0.000 2.928 126 T HA 0.482 4.832 4.350 0.000 0.000 0.284 126 T C -2.218 172.308 174.700 -0.289 0.000 1.008 126 T CA -1.823 60.265 62.100 -0.021 0.000 1.057 126 T CB 1.263 70.152 68.868 0.036 0.000 1.018 126 T HN -0.080 nan 8.240 nan 0.000 0.493 127 P HA 0.026 nan 4.420 nan 0.000 0.240 127 P C 1.003 178.091 177.300 -0.352 0.000 1.186 127 P CA 0.559 63.200 63.100 -0.765 0.000 0.755 127 P CB 0.056 31.480 31.700 -0.460 0.000 0.870 128 K N -1.054 119.243 120.400 -0.171 0.000 2.137 128 K HA -0.059 4.261 4.320 0.000 0.000 0.202 128 K C 0.260 176.712 176.600 -0.246 0.000 1.052 128 K CA 0.779 56.961 56.287 -0.174 0.000 0.961 128 K CB -0.005 32.422 32.500 -0.122 0.000 0.741 128 K HN 0.095 nan 8.250 nan 0.000 0.452 129 W N 2.834 124.091 121.300 -0.071 0.000 2.960 129 W HA 0.256 4.916 4.660 0.000 0.000 0.442 129 W C -0.411 176.132 176.519 0.039 0.000 0.774 129 W CA -0.825 56.537 57.345 0.028 0.000 2.207 129 W CB -0.062 29.484 29.460 0.144 0.000 1.159 129 W HN -0.129 nan 8.180 nan 0.000 0.845 130 K N 2.096 122.557 120.400 0.102 0.000 2.395 130 K HA -0.042 4.278 4.320 0.000 0.000 0.283 130 K C 0.954 177.642 176.600 0.147 0.000 1.068 130 K CA 0.729 57.103 56.287 0.144 0.000 1.039 130 K CB -0.316 32.229 32.500 0.075 0.000 0.924 130 K HN 0.217 nan 8.250 nan 0.000 0.468 131 N N 3.076 121.885 118.700 0.182 0.000 2.713 131 N HA -0.242 4.498 4.740 0.000 0.000 0.251 131 N C -0.075 175.530 175.510 0.158 0.000 1.117 131 N CA 1.221 54.357 53.050 0.144 0.000 0.770 131 N CB -0.513 38.031 38.487 0.095 0.000 1.137 131 N HN 0.690 nan 8.380 nan 0.000 0.566 132 R N -0.577 120.056 120.500 0.223 0.000 2.344 132 R HA 0.276 4.616 4.340 0.000 0.000 0.209 132 R C 0.502 177.040 176.300 0.397 0.000 0.886 132 R CA -0.052 56.211 56.100 0.272 0.000 1.040 132 R CB 0.712 31.150 30.300 0.230 0.000 1.114 132 R HN 0.126 nan 8.270 nan 0.000 0.547 133 I N -0.067 120.728 120.570 0.375 0.000 2.562 133 I HA 0.510 4.680 4.170 0.000 0.000 0.301 133 I C -0.514 175.718 176.117 0.192 0.000 1.003 133 I CA -0.713 60.738 61.300 0.251 0.000 1.127 133 I CB 1.970 40.098 38.000 0.214 0.000 1.304 133 I HN 0.010 nan 8.210 nan 0.000 0.446 134 G N 5.277 114.151 108.800 0.123 0.000 2.519 134 G HA2 0.641 4.601 3.960 0.000 0.000 0.307 134 G HA3 0.641 4.601 3.960 0.000 0.000 0.307 134 G C -1.944 173.046 174.900 0.150 0.000 1.266 134 G CA -0.448 44.772 45.100 0.200 0.000 0.970 134 G HN 0.683 nan 8.290 nan 0.000 0.481 135 Y N -1.352 118.889 120.300 -0.099 0.000 2.615 135 Y HA 0.726 5.276 4.550 0.000 0.000 0.341 135 Y C -1.154 174.547 175.900 -0.332 0.000 1.089 135 Y CA -2.035 55.871 58.100 -0.323 0.000 1.049 135 Y CB 1.594 39.703 38.460 -0.585 0.000 1.296 135 Y HN 0.393 nan 8.280 nan 0.000 0.470 136 V N 3.401 123.007 119.914 -0.514 0.000 2.276 136 V HA 0.293 4.413 4.120 0.000 0.000 0.268 136 V C -1.870 173.983 176.094 -0.402 0.000 1.032 136 V CA -1.448 60.603 62.300 -0.415 0.000 0.810 136 V CB 1.089 32.787 31.823 -0.208 0.000 1.060 136 V HN 0.807 nan 8.190 nan 0.000 0.446 137 P HA -0.070 nan 4.420 nan 0.000 0.239 137 P C 1.011 178.386 177.300 0.126 0.000 1.184 137 P CA 1.044 64.143 63.100 -0.002 0.000 0.760 137 P CB 0.168 31.859 31.700 -0.015 0.000 0.884 138 T N -5.548 109.024 114.554 0.029 0.000 3.054 138 T HA 0.213 4.563 4.350 0.000 0.000 0.255 138 T C 0.753 175.498 174.700 0.075 0.000 1.035 138 T CA -0.207 61.922 62.100 0.049 0.000 0.941 138 T CB -0.289 68.578 68.868 -0.003 0.000 1.026 138 T HN -0.130 nan 8.240 nan 0.000 0.533 139 S N 1.065 116.827 115.700 0.103 0.000 2.480 139 S HA 0.558 5.029 4.470 0.000 0.000 0.286 139 S C 1.543 176.246 174.600 0.173 0.000 1.180 139 S CA -0.545 57.724 58.200 0.116 0.000 1.075 139 S CB 1.329 64.575 63.200 0.077 0.000 0.996 139 S HN 0.475 nan 8.310 nan 0.000 0.487 140 G N 1.825 110.709 108.800 0.140 0.000 2.535 140 G HA2 -0.065 3.895 3.960 0.000 0.000 0.218 140 G HA3 -0.065 3.895 3.960 0.000 0.000 0.218 140 G C 1.249 176.232 174.900 0.140 0.000 1.122 140 G CA 0.737 45.913 45.100 0.126 0.000 0.769 140 G HN 0.755 nan 8.290 nan 0.000 0.549 141 A N 0.508 123.435 122.820 0.178 0.000 1.897 141 A HA 0.147 4.467 4.320 0.000 0.000 0.215 141 A C 2.009 179.724 177.584 0.219 0.000 1.181 141 A CA 1.155 53.305 52.037 0.188 0.000 0.620 141 A CB -0.427 18.698 19.000 0.209 0.000 0.821 141 A HN 0.386 nan 8.150 nan 0.000 0.443 142 F N -0.251 119.759 119.950 0.099 0.000 2.502 142 F HA 0.027 4.554 4.527 0.000 0.000 0.298 142 F C 1.564 177.446 175.800 0.136 0.000 1.111 142 F CA 0.711 58.793 58.000 0.137 0.000 1.445 142 F CB -0.100 38.987 39.000 0.145 0.000 1.081 142 F HN 0.179 nan 8.300 nan 0.000 0.558 143 L N 0.105 121.352 121.223 0.040 0.000 2.127 143 L HA -0.015 4.326 4.340 0.000 0.000 0.203 143 L C 2.305 179.136 176.870 -0.065 0.000 1.080 143 L CA 1.487 56.291 54.840 -0.060 0.000 0.768 143 L CB -0.796 41.278 42.059 0.025 0.000 0.924 143 L HN -0.093 nan 8.230 nan 0.000 0.444 144 E N -0.442 119.757 120.200 -0.001 0.000 2.160 144 E HA -0.285 4.065 4.350 0.000 0.000 0.195 144 E C 2.012 178.587 176.600 -0.042 0.000 0.991 144 E CA 1.085 57.483 56.400 -0.003 0.000 0.810 144 E CB -0.097 29.624 29.700 0.035 0.000 0.742 144 E HN 0.508 nan 8.360 nan 0.000 0.466 145 Q N 0.960 120.728 119.800 -0.053 0.000 2.020 145 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 145 Q C 2.170 178.066 176.000 -0.174 0.000 0.982 145 Q CA 1.399 57.143 55.803 -0.098 0.000 0.838 145 Q CB -0.419 28.302 28.738 -0.029 0.000 0.899 145 Q HN 0.315 nan 8.270 nan 0.000 0.423 146 I N -0.339 120.107 120.570 -0.206 0.000 2.118 146 I HA -0.297 3.873 4.170 0.000 0.000 0.241 146 I C 2.156 178.175 176.117 -0.163 0.000 1.070 146 I CA 1.327 62.517 61.300 -0.182 0.000 1.327 146 I CB -0.651 37.215 38.000 -0.223 0.000 1.034 146 I HN 0.063 nan 8.210 nan 0.000 0.405 147 V N 1.271 121.099 119.914 -0.144 0.000 2.453 147 V HA -0.325 3.795 4.120 0.000 0.000 0.252 147 V C 2.695 178.734 176.094 -0.092 0.000 1.068 147 V CA 1.994 64.222 62.300 -0.119 0.000 1.070 147 V CB -1.205 30.576 31.823 -0.069 0.000 0.664 147 V HN 0.532 nan 8.190 nan 0.000 0.461 148 A N 0.136 122.900 122.820 -0.094 0.000 1.872 148 A HA -0.106 4.215 4.320 0.000 0.000 0.214 148 A C 2.159 179.680 177.584 -0.105 0.000 1.187 148 A CA 1.668 53.655 52.037 -0.082 0.000 0.614 148 A CB -0.462 18.486 19.000 -0.087 0.000 0.826 148 A HN 0.495 nan 8.150 nan 0.000 0.442 149 I N -0.064 120.414 120.570 -0.154 0.000 2.208 149 I HA -0.231 3.939 4.170 0.000 0.000 0.245 149 I C 2.255 178.313 176.117 -0.099 0.000 1.097 149 I CA 1.226 62.428 61.300 -0.164 0.000 1.363 149 I CB -0.469 37.397 38.000 -0.223 0.000 1.051 149 I HN 0.138 nan 8.210 nan 0.000 0.413 150 V N 0.937 120.794 119.914 -0.095 0.000 2.407 150 V HA -0.248 3.872 4.120 0.000 0.000 0.248 150 V C 2.368 178.451 176.094 -0.019 0.000 1.055 150 V CA 1.789 64.054 62.300 -0.059 0.000 1.049 150 V CB -0.686 31.060 31.823 -0.127 0.000 0.662 150 V HN 0.416 nan 8.190 nan 0.000 0.455 151 K N -0.415 119.968 120.400 -0.027 0.000 2.137 151 K HA 0.081 4.401 4.320 0.000 0.000 0.202 151 K C 2.050 178.643 176.600 -0.013 0.000 1.052 151 K CA 0.921 57.204 56.287 -0.006 0.000 0.961 151 K CB -0.067 32.431 32.500 -0.003 0.000 0.741 151 K HN 0.349 nan 8.250 nan 0.000 0.452 152 L N 0.547 121.751 121.223 -0.033 0.000 2.102 152 L HA -0.037 4.303 4.340 0.000 0.000 0.202 152 L C 1.261 178.110 176.870 -0.035 0.000 1.076 152 L CA 0.869 55.687 54.840 -0.035 0.000 0.761 152 L CB 0.110 42.136 42.059 -0.054 0.000 0.921 152 L HN -0.056 nan 8.230 nan 0.000 0.444 153 K N 0.790 121.163 120.400 -0.046 0.000 2.726 153 K HA 0.337 4.657 4.320 0.000 0.000 0.209 153 K C 0.156 176.747 176.600 -0.014 0.000 1.082 153 K CA 0.210 56.475 56.287 -0.035 0.000 1.081 153 K CB 0.509 32.975 32.500 -0.057 0.000 0.830 153 K HN 0.228 nan 8.250 nan 0.000 0.470 154 G N 1.786 110.584 108.800 -0.003 0.000 2.881 154 G HA2 -0.304 3.656 3.960 0.000 0.000 0.681 154 G HA3 -0.304 3.656 3.960 0.000 0.000 0.681 154 G C 0.686 175.603 174.900 0.028 0.000 1.567 154 G CA 0.090 45.200 45.100 0.018 0.000 1.013 154 G HN 0.408 nan 8.290 nan 0.000 0.580 155 E N 0.611 120.847 120.200 0.060 0.000 2.267 155 E HA -0.088 4.262 4.350 0.000 0.000 0.197 155 E C 2.645 179.285 176.600 0.067 0.000 0.998 155 E CA 1.865 58.317 56.400 0.087 0.000 0.830 155 E CB -0.265 29.529 29.700 0.157 0.000 0.751 155 E HN 0.993 nan 8.360 nan 0.000 0.491 156 A N 1.573 124.425 122.820 0.052 0.000 1.834 156 A HA -0.145 4.175 4.320 0.000 0.000 0.216 156 A C 2.505 180.122 177.584 0.055 0.000 1.203 156 A CA 2.105 54.172 52.037 0.049 0.000 0.621 156 A CB -1.210 17.813 19.000 0.038 0.000 0.841 156 A HN 0.425 nan 8.150 nan 0.000 0.446 157 A N -0.244 122.603 122.820 0.044 0.000 1.892 157 A HA 0.020 4.340 4.320 0.000 0.000 0.218 157 A C 2.565 180.204 177.584 0.092 0.000 1.188 157 A CA 2.926 54.995 52.037 0.053 0.000 0.631 157 A CB -1.350 17.656 19.000 0.009 0.000 0.822 157 A HN 1.333 nan 8.150 nan 0.000 0.447 158 A N -0.609 122.246 122.820 0.057 0.000 1.881 158 A HA -0.198 4.122 4.320 0.000 0.000 0.219 158 A C 2.192 179.857 177.584 0.135 0.000 1.215 158 A CA 2.145 54.227 52.037 0.076 0.000 0.648 158 A CB -0.848 18.150 19.000 -0.003 0.000 0.832 158 A HN 0.856 nan 8.150 nan 0.000 0.455 159 L N -0.183 121.095 121.223 0.091 0.000 2.093 159 L HA -0.093 4.247 4.340 0.000 0.000 0.208 159 L C 2.351 179.275 176.870 0.091 0.000 1.085 159 L CA 2.592 57.480 54.840 0.081 0.000 0.755 159 L CB -0.495 41.603 42.059 0.065 0.000 0.904 159 L HN 0.531 nan 8.230 nan 0.000 0.435 160 K N -1.706 118.760 120.400 0.110 0.000 2.097 160 K HA -0.252 4.068 4.320 0.000 0.000 0.206 160 K C 2.069 178.767 176.600 0.164 0.000 1.049 160 K CA 1.570 57.926 56.287 0.114 0.000 0.933 160 K CB -0.455 32.111 32.500 0.111 0.000 0.717 160 K HN 0.423 nan 8.250 nan 0.000 0.442 161 W N 1.723 123.027 121.300 0.007 0.000 2.348 161 W HA -0.146 4.514 4.660 0.000 0.000 0.324 161 W C 1.652 178.174 176.519 0.005 0.000 1.209 161 W CA 1.510 58.861 57.345 0.011 0.000 1.275 161 W CB -0.732 28.726 29.460 -0.004 0.000 1.175 161 W HN -0.027 nan 8.180 nan 0.000 0.461 162 L N 0.862 122.092 121.223 0.011 0.000 2.089 162 L HA -0.313 4.027 4.340 0.000 0.000 0.213 162 L C 2.555 179.313 176.870 -0.185 0.000 1.079 162 L CA 1.520 56.255 54.840 -0.176 0.000 0.758 162 L CB -1.008 41.043 42.059 -0.013 0.000 0.891 162 L HN -0.040 nan 8.230 nan 0.000 0.433 163 K N 0.147 120.496 120.400 -0.084 0.000 2.147 163 K HA -0.077 4.244 4.320 0.000 0.000 0.205 163 K C 2.042 178.564 176.600 -0.130 0.000 1.049 163 K CA 1.377 57.614 56.287 -0.082 0.000 0.936 163 K CB -0.484 32.003 32.500 -0.021 0.000 0.722 163 K HN 0.429 nan 8.250 nan 0.000 0.446 164 G N 0.538 109.277 108.800 -0.100 0.000 2.551 164 G HA2 -0.088 3.872 3.960 0.000 0.000 0.216 164 G HA3 -0.088 3.872 3.960 0.000 0.000 0.216 164 G C 1.547 176.396 174.900 -0.084 0.000 1.137 164 G CA -0.081 45.021 45.100 0.003 0.000 0.798 164 G HN 0.117 nan 8.290 nan 0.000 0.536 165 L N -0.566 120.439 121.223 -0.363 0.000 2.240 165 L HA 0.109 4.449 4.340 0.000 0.000 0.211 165 L C 2.712 179.313 176.870 -0.449 0.000 1.106 165 L CA 0.778 55.292 54.840 -0.544 0.000 0.793 165 L CB -0.077 41.345 42.059 -1.062 0.000 0.927 165 L HN 0.119 nan 8.230 nan 0.000 0.446 166 K N 0.243 120.438 120.400 -0.342 0.000 2.044 166 K HA -0.086 4.234 4.320 0.000 0.000 0.204 166 K C 1.979 178.432 176.600 -0.246 0.000 1.045 166 K CA 0.945 57.114 56.287 -0.196 0.000 0.951 166 K CB 0.010 32.429 32.500 -0.135 0.000 0.738 166 K HN -0.017 nan 8.250 nan 0.000 0.443 167 E N -0.773 119.166 120.200 -0.434 0.000 2.333 167 E HA -0.185 4.165 4.350 0.000 0.000 0.200 167 E C 0.821 176.865 176.600 -0.927 0.000 1.010 167 E CA 1.331 57.278 56.400 -0.755 0.000 0.841 167 E CB 0.137 29.163 29.700 -1.124 0.000 0.757 167 E HN 0.463 nan 8.360 nan 0.000 0.508 168 Y N -1.564 118.719 120.300 -0.028 0.000 3.199 168 Y HA 0.254 4.804 4.550 0.000 0.000 0.211 168 Y C 1.509 177.429 175.900 0.034 0.000 0.959 168 Y CA -0.184 57.922 58.100 0.010 0.000 1.528 168 Y CB -0.549 37.929 38.460 0.031 0.000 1.487 168 Y HN -0.111 nan 8.280 nan 0.000 0.403 169 G N 1.873 110.775 108.800 0.171 0.000 2.732 169 G HA2 0.307 4.267 3.960 0.000 0.000 0.244 169 G HA3 0.307 4.267 3.960 0.000 0.000 0.244 169 G C -0.695 174.357 174.900 0.255 0.000 1.226 169 G CA -0.365 44.845 45.100 0.185 0.000 0.860 169 G HN 0.114 nan 8.290 nan 0.000 0.583 170 K N 1.489 122.037 120.400 0.247 0.000 2.221 170 K HA 0.370 4.690 4.320 0.000 0.000 0.258 170 K C -2.378 174.004 176.600 -0.363 0.000 0.944 170 K CA -1.575 54.710 56.287 -0.004 0.000 0.823 170 K CB 2.553 34.984 32.500 -0.116 0.000 1.113 170 K HN 0.320 nan 8.250 nan 0.000 0.431 171 P HA 0.178 nan 4.420 nan 0.000 0.279 171 P C -1.351 175.405 177.300 -0.907 0.000 1.252 171 P CA -0.246 62.218 63.100 -1.062 0.000 0.811 171 P CB 0.698 31.992 31.700 -0.677 0.000 1.035 172 Y N -1.043 118.939 120.300 -0.531 0.000 2.534 172 Y HA 0.409 4.959 4.550 0.000 0.000 0.345 172 Y C 1.424 177.161 175.900 -0.270 0.000 1.031 172 Y CA -0.657 57.245 58.100 -0.330 0.000 1.022 172 Y CB 1.658 39.937 38.460 -0.300 0.000 1.292 172 Y HN 0.402 nan 8.280 nan 0.000 0.459 173 A N 2.277 125.095 122.820 -0.002 0.000 1.933 173 A HA 0.002 4.322 4.320 0.000 0.000 0.218 173 A C 0.237 177.785 177.584 -0.061 0.000 1.175 173 A CA 1.978 53.989 52.037 -0.043 0.000 0.628 173 A CB -0.378 18.608 19.000 -0.024 0.000 0.814 173 A HN 0.684 nan 8.150 nan 0.000 0.444 174 K N -4.287 116.064 120.400 -0.081 0.000 2.772 174 K HA 0.199 4.519 4.320 0.000 0.000 0.292 174 K C -0.365 176.076 176.600 -0.266 0.000 1.049 174 K CA -0.307 55.884 56.287 -0.160 0.000 0.846 174 K CB -0.013 32.407 32.500 -0.134 0.000 1.514 174 K HN -0.082 nan 8.250 nan 0.000 0.373 175 N N 0.915 119.363 118.700 -0.421 0.000 2.064 175 N HA -0.281 4.459 4.740 0.000 0.000 0.200 175 N C 1.456 176.701 175.510 -0.442 0.000 1.028 175 N CA 2.337 55.056 53.050 -0.551 0.000 0.880 175 N CB -0.653 37.175 38.487 -1.098 0.000 1.062 175 N HN 0.584 nan 8.380 nan 0.000 0.454 176 S N 0.442 115.914 115.700 -0.380 0.000 2.392 176 S HA -0.119 4.351 4.470 0.000 0.000 0.232 176 S C 2.163 176.608 174.600 -0.258 0.000 1.041 176 S CA 1.231 59.284 58.200 -0.246 0.000 1.026 176 S CB -0.192 62.934 63.200 -0.125 0.000 0.845 176 S HN 0.189 nan 8.310 nan 0.000 0.465 177 V N 1.318 121.082 119.914 -0.251 0.000 2.379 177 V HA -0.068 4.052 4.120 0.000 0.000 0.245 177 V C 2.649 178.446 176.094 -0.495 0.000 1.044 177 V CA 1.613 63.760 62.300 -0.255 0.000 1.036 177 V CB -1.191 30.564 31.823 -0.114 0.000 0.664 177 V HN 0.563 nan 8.190 nan 0.000 0.453 178 A N -0.181 122.246 122.820 -0.655 0.000 1.969 178 A HA -0.133 4.187 4.320 0.000 0.000 0.218 178 A C 2.125 179.410 177.584 -0.499 0.000 1.169 178 A CA 1.861 53.380 52.037 -0.864 0.000 0.635 178 A CB -0.444 18.160 19.000 -0.659 0.000 0.810 178 A HN 0.445 nan 8.150 nan 0.000 0.445 179 L N -0.689 120.306 121.223 -0.380 0.000 1.988 179 L HA -0.131 4.209 4.340 0.000 0.000 0.207 179 L C 2.248 178.950 176.870 -0.280 0.000 1.071 179 L CA 2.138 56.804 54.840 -0.290 0.000 0.744 179 L CB -0.738 41.133 42.059 -0.312 0.000 0.893 179 L HN 0.294 nan 8.230 nan 0.000 0.433 180 Q N -0.016 119.596 119.800 -0.314 0.000 2.297 180 Q HA -0.134 4.206 4.340 0.000 0.000 0.208 180 Q C 2.179 178.087 176.000 -0.154 0.000 0.981 180 Q CA 1.415 57.082 55.803 -0.227 0.000 0.876 180 Q CB -0.608 28.014 28.738 -0.194 0.000 0.921 180 Q HN 0.713 nan 8.270 nan 0.000 0.446 181 A N -0.225 122.459 122.820 -0.228 0.000 1.929 181 A HA -0.067 4.253 4.320 0.000 0.000 0.216 181 A C 2.247 179.771 177.584 -0.099 0.000 1.176 181 A CA 1.177 53.105 52.037 -0.182 0.000 0.628 181 A CB -0.180 18.580 19.000 -0.400 0.000 0.816 181 A HN 0.215 nan 8.150 nan 0.000 0.444 182 V N -0.195 119.649 119.914 -0.117 0.000 3.235 182 V HA -0.039 4.081 4.120 0.000 0.000 0.259 182 V C 2.184 178.290 176.094 0.021 0.000 1.133 182 V CA 1.309 63.587 62.300 -0.037 0.000 1.128 182 V CB -0.303 31.491 31.823 -0.048 0.000 0.757 182 V HN 0.441 nan 8.190 nan 0.000 0.469 183 E N 0.524 120.734 120.200 0.018 0.000 2.299 183 E HA 0.007 4.357 4.350 0.000 0.000 0.193 183 E C 1.063 177.746 176.600 0.138 0.000 0.998 183 E CA 0.383 56.858 56.400 0.126 0.000 0.851 183 E CB -0.008 29.769 29.700 0.128 0.000 0.795 183 E HN 0.538 nan 8.360 nan 0.000 0.492 184 N N 0.047 118.783 118.700 0.060 0.000 2.320 184 N HA 0.062 4.802 4.740 0.000 0.000 0.237 184 N C 0.671 176.196 175.510 0.025 0.000 1.129 184 N CA 0.546 53.626 53.050 0.049 0.000 0.854 184 N CB 1.061 39.567 38.487 0.031 0.000 1.083 184 N HN 0.120 nan 8.380 nan 0.000 0.504 185 G N 1.400 110.215 108.800 0.026 0.000 2.244 185 G HA2 -0.346 3.614 3.960 0.000 0.000 0.274 185 G HA3 -0.346 3.614 3.960 0.000 0.000 0.274 185 G C 0.973 175.890 174.900 0.027 0.000 1.002 185 G CA 0.796 45.908 45.100 0.020 0.000 0.740 185 G HN 0.456 nan 8.290 nan 0.000 0.516 186 E N -0.678 119.540 120.200 0.029 0.000 2.106 186 E HA 0.069 4.419 4.350 0.000 0.000 0.192 186 E C 1.719 178.357 176.600 0.065 0.000 0.984 186 E CA 1.256 57.683 56.400 0.045 0.000 0.806 186 E CB 0.034 29.766 29.700 0.052 0.000 0.750 186 E HN 0.927 nan 8.360 nan 0.000 0.458 187 I N -3.230 117.379 120.570 0.065 0.000 3.322 187 I HA 0.327 4.497 4.170 0.000 0.000 0.313 187 I C -0.030 176.143 176.117 0.094 0.000 1.129 187 I CA -0.959 60.397 61.300 0.093 0.000 0.963 187 I CB 1.934 40.006 38.000 0.119 0.000 1.273 187 I HN -0.368 nan 8.210 nan 0.000 0.473 188 D N 1.327 121.810 120.400 0.138 0.000 2.297 188 D HA 0.344 4.984 4.640 0.000 0.000 0.233 188 D C 0.636 177.055 176.300 0.198 0.000 1.056 188 D CA 1.115 55.222 54.000 0.179 0.000 0.938 188 D CB -0.071 40.869 40.800 0.234 0.000 1.048 188 D HN 0.687 nan 8.370 nan 0.000 0.442 189 A N -0.396 122.566 122.820 0.237 0.000 2.373 189 A HA 0.839 5.159 4.320 0.000 0.000 0.291 189 A C -1.053 176.532 177.584 0.001 0.000 1.171 189 A CA 0.130 52.248 52.037 0.135 0.000 0.922 189 A CB 1.685 20.764 19.000 0.133 0.000 1.400 189 A HN 0.339 nan 8.150 nan 0.000 0.474 190 A N -0.778 121.968 122.820 -0.123 0.000 2.599 190 A HA 0.547 4.867 4.320 0.000 0.000 0.294 190 A C -1.872 175.583 177.584 -0.215 0.000 1.055 190 A CA -0.507 51.439 52.037 -0.152 0.000 0.683 190 A CB 0.675 19.582 19.000 -0.156 0.000 1.278 190 A HN 0.769 nan 8.150 nan 0.000 0.412 191 L N 3.306 124.428 121.223 -0.168 0.000 2.288 191 L HA 0.497 4.837 4.340 0.000 0.000 0.283 191 L C 0.340 177.160 176.870 -0.084 0.000 1.072 191 L CA 0.283 55.053 54.840 -0.118 0.000 0.862 191 L CB -0.885 41.186 42.059 0.020 0.000 1.245 191 L HN 0.819 nan 8.230 nan 0.000 0.432 192 I N 0.096 120.592 120.570 -0.123 0.000 3.971 192 I HA 0.633 4.803 4.170 0.000 0.000 0.253 192 I C -0.272 175.791 176.117 -0.090 0.000 1.103 192 I CA -1.056 60.163 61.300 -0.135 0.000 1.343 192 I CB 1.544 39.418 38.000 -0.210 0.000 1.364 192 I HN 0.217 nan 8.210 nan 0.000 0.444 193 N N 2.228 120.861 118.700 -0.111 0.000 2.269 193 N HA 0.198 4.938 4.740 0.000 0.000 0.304 193 N C 0.456 175.875 175.510 -0.152 0.000 1.072 193 N CA -0.482 52.509 53.050 -0.098 0.000 0.802 193 N CB 1.696 40.107 38.487 -0.127 0.000 1.348 193 N HN 0.761 nan 8.380 nan 0.000 0.484 194 N N 2.917 121.631 118.700 0.023 0.000 2.011 194 N HA -0.303 4.437 4.740 0.000 0.000 0.199 194 N C 1.564 177.218 175.510 0.241 0.000 1.047 194 N CA 2.204 55.366 53.050 0.187 0.000 0.863 194 N CB -0.943 37.859 38.487 0.525 0.000 1.056 194 N HN 0.755 nan 8.380 nan 0.000 0.427 195 Y N -1.094 119.365 120.300 0.266 0.000 2.193 195 Y HA -0.153 4.397 4.550 0.000 0.000 0.285 195 Y C 2.331 178.283 175.900 0.086 0.000 1.166 195 Y CA 1.151 59.317 58.100 0.111 0.000 1.181 195 Y CB -1.384 37.012 38.460 -0.107 0.000 0.976 195 Y HN 0.005 nan 8.280 nan 0.000 0.520 196 Y N -1.289 118.749 120.300 -0.437 0.000 2.333 196 Y HA -0.220 4.330 4.550 0.000 0.000 0.290 196 Y C 2.253 178.119 175.900 -0.056 0.000 1.144 196 Y CA 1.365 59.325 58.100 -0.232 0.000 1.228 196 Y CB -0.370 37.879 38.460 -0.351 0.000 0.985 196 Y HN 0.406 nan 8.280 nan 0.000 0.542 197 W N -0.708 120.567 121.300 -0.041 0.000 2.574 197 W HA -0.054 4.606 4.660 0.000 0.000 0.282 197 W C 2.306 178.854 176.519 0.050 0.000 1.197 197 W CA 1.080 58.393 57.345 -0.052 0.000 1.376 197 W CB -0.426 28.919 29.460 -0.192 0.000 1.091 197 W HN -0.024 nan 8.180 nan 0.000 0.569 198 H N 0.158 119.438 119.070 0.350 0.000 2.457 198 H HA -0.099 4.457 4.556 0.000 0.000 0.297 198 H C 2.079 177.494 175.328 0.145 0.000 1.092 198 H CA 1.694 57.904 56.048 0.271 0.000 1.309 198 H CB -0.860 29.140 29.762 0.396 0.000 1.382 198 H HN 0.295 nan 8.280 nan 0.000 0.535 199 A N -0.062 122.889 122.820 0.218 0.000 2.119 199 A HA -0.048 4.272 4.320 0.000 0.000 0.216 199 A C 2.199 179.827 177.584 0.074 0.000 1.152 199 A CA 0.259 52.399 52.037 0.173 0.000 0.708 199 A CB -0.693 18.374 19.000 0.111 0.000 0.805 199 A HN 0.372 nan 8.150 nan 0.000 0.460 200 F N 0.143 119.923 119.950 -0.284 0.000 2.123 200 F HA 0.118 4.645 4.527 0.000 0.000 0.289 200 F C 2.609 178.142 175.800 -0.444 0.000 1.099 200 F CA 0.840 58.614 58.000 -0.377 0.000 1.234 200 F CB -0.109 38.573 39.000 -0.530 0.000 1.034 200 F HN 0.278 nan 8.300 nan 0.000 0.479 201 A N 0.893 123.301 122.820 -0.687 0.000 1.869 201 A HA -0.325 3.995 4.320 0.000 0.000 0.218 201 A C 2.161 179.522 177.584 -0.372 0.000 1.203 201 A CA 2.260 53.913 52.037 -0.641 0.000 0.638 201 A CB -1.146 17.420 19.000 -0.724 0.000 0.831 201 A HN 0.480 nan 8.150 nan 0.000 0.450 202 R N -0.397 119.955 120.500 -0.247 0.000 2.139 202 R HA -0.205 4.135 4.340 0.000 0.000 0.243 202 R C 2.187 178.374 176.300 -0.188 0.000 1.145 202 R CA 1.942 57.923 56.100 -0.198 0.000 0.976 202 R CB -0.179 30.006 30.300 -0.191 0.000 0.866 202 R HN 0.821 nan 8.270 nan 0.000 0.449 203 E N 0.289 120.370 120.200 -0.198 0.000 2.024 203 E HA -0.093 4.257 4.350 0.000 0.000 0.190 203 E C 0.712 177.165 176.600 -0.246 0.000 0.974 203 E CA 0.691 56.986 56.400 -0.175 0.000 0.810 203 E CB 0.191 29.825 29.700 -0.111 0.000 0.775 203 E HN 0.113 nan 8.360 nan 0.000 0.453 204 K N 0.738 120.889 120.400 -0.415 0.000 2.630 204 K HA 0.131 4.451 4.320 0.000 0.000 0.204 204 K C -0.230 176.149 176.600 -0.368 0.000 1.024 204 K CA 0.324 56.345 56.287 -0.444 0.000 1.157 204 K CB 0.148 32.203 32.500 -0.742 0.000 0.899 204 K HN 0.372 nan 8.250 nan 0.000 0.501 205 G N 1.003 109.632 108.800 -0.285 0.000 3.265 205 G HA2 -0.236 3.724 3.960 0.000 0.000 0.488 205 G HA3 -0.236 3.724 3.960 0.000 0.000 0.488 205 G C 0.593 175.354 174.900 -0.232 0.000 0.742 205 G CA 0.026 44.997 45.100 -0.214 0.000 0.841 205 G HN 0.168 nan 8.290 nan 0.000 0.457 206 V N 2.731 122.537 119.914 -0.180 0.000 2.439 206 V HA -0.272 3.848 4.120 0.000 0.000 0.253 206 V C 2.720 178.768 176.094 -0.077 0.000 1.074 206 V CA 3.132 65.361 62.300 -0.120 0.000 1.076 206 V CB -0.128 31.688 31.823 -0.011 0.000 0.664 206 V HN 0.837 nan 8.190 nan 0.000 0.461 207 Q N 0.071 119.823 119.800 -0.079 0.000 2.170 207 Q HA -0.161 4.179 4.340 0.000 0.000 0.203 207 Q C 1.705 177.644 176.000 -0.102 0.000 0.976 207 Q CA 2.017 57.785 55.803 -0.058 0.000 0.858 207 Q CB -0.591 28.118 28.738 -0.048 0.000 0.907 207 Q HN 0.852 nan 8.270 nan 0.000 0.433 208 N N 0.027 118.620 118.700 -0.178 0.000 2.322 208 N HA 0.074 4.814 4.740 0.000 0.000 0.194 208 N C -0.516 174.738 175.510 -0.427 0.000 1.126 208 N CA -0.304 52.585 53.050 -0.268 0.000 0.845 208 N CB 0.804 39.142 38.487 -0.248 0.000 0.976 208 N HN -0.102 nan 8.380 nan 0.000 0.475 209 V N 1.991 121.715 119.914 -0.317 0.000 2.383 209 V HA 0.056 4.176 4.120 0.000 0.000 0.275 209 V C 0.425 176.450 176.094 -0.114 0.000 1.036 209 V CA -0.526 61.632 62.300 -0.237 0.000 0.889 209 V CB 0.918 32.684 31.823 -0.096 0.000 0.985 209 V HN 0.349 nan 8.190 nan 0.000 0.459 210 H N 2.586 121.729 119.070 0.121 0.000 2.708 210 H HA 0.318 4.874 4.556 0.000 0.000 0.309 210 H C 0.610 175.988 175.328 0.083 0.000 1.084 210 H CA 0.300 56.403 56.048 0.092 0.000 1.165 210 H CB 0.474 30.282 29.762 0.078 0.000 1.388 210 H HN 0.669 nan 8.280 nan 0.000 0.553 211 T N -0.097 114.575 114.554 0.195 0.000 2.830 211 T HA 0.459 4.809 4.350 0.000 0.000 0.322 211 T C -0.842 173.814 174.700 -0.074 0.000 1.501 211 T CA -0.846 61.269 62.100 0.026 0.000 1.036 211 T CB 1.981 70.907 68.868 0.097 0.000 1.379 211 T HN 0.123 nan 8.240 nan 0.000 0.493 212 R N 1.172 121.273 120.500 -0.665 0.000 3.018 212 R HA 0.722 5.062 4.340 0.000 0.000 0.243 212 R C -1.014 174.641 176.300 -1.075 0.000 1.315 212 R CA -0.832 54.741 56.100 -0.879 0.000 1.039 212 R CB 0.832 30.781 30.300 -0.584 0.000 1.315 212 R HN 0.593 nan 8.270 nan 0.000 0.492 213 L N 1.128 121.853 121.223 -0.829 0.000 2.346 213 L HA 0.482 4.822 4.340 0.000 0.000 0.276 213 L C -0.084 176.643 176.870 -0.239 0.000 1.006 213 L CA -0.809 53.648 54.840 -0.638 0.000 0.817 213 L CB 1.847 43.403 42.059 -0.838 0.000 1.272 213 L HN 0.446 nan 8.230 nan 0.000 0.421 214 N N 2.218 120.754 118.700 -0.273 0.000 2.284 214 N HA 0.485 5.225 4.740 0.000 0.000 0.300 214 N C -1.821 173.459 175.510 -0.384 0.000 1.047 214 N CA -0.366 52.603 53.050 -0.134 0.000 0.821 214 N CB 1.750 40.207 38.487 -0.050 0.000 1.337 214 N HN 0.259 nan 8.380 nan 0.000 0.482 215 F N 2.399 122.356 119.950 0.012 0.000 2.477 215 F HA 0.231 4.758 4.527 0.000 0.000 0.335 215 F C 1.567 177.355 175.800 -0.020 0.000 1.130 215 F CA -0.949 57.046 58.000 -0.009 0.000 0.948 215 F CB 1.482 40.472 39.000 -0.017 0.000 1.154 215 F HN 0.286 nan 8.300 nan 0.000 0.439 216 V N 1.330 121.318 119.914 0.124 0.000 2.453 216 V HA 0.011 4.131 4.120 0.000 0.000 0.247 216 V C 1.379 177.498 176.094 0.042 0.000 1.048 216 V CA 0.700 63.060 62.300 0.100 0.000 1.049 216 V CB -0.844 31.027 31.823 0.080 0.000 0.672 216 V HN 0.934 nan 8.190 nan 0.000 0.457 217 R N -1.396 119.102 120.500 -0.004 0.000 3.748 217 R HA -0.282 4.058 4.340 0.000 0.000 0.513 217 R C 0.709 176.948 176.300 -0.103 0.000 0.241 217 R CA 1.051 57.065 56.100 -0.143 0.000 1.601 217 R CB -1.756 28.336 30.300 -0.348 0.000 0.984 217 R HN 0.727 nan 8.270 nan 0.000 0.573 218 H N 1.744 120.815 119.070 0.001 0.000 2.820 218 H HA -0.137 4.419 4.556 0.000 0.000 0.295 218 H C 0.246 175.565 175.328 -0.015 0.000 1.187 218 H CA 1.378 57.422 56.048 -0.007 0.000 1.144 218 H CB -0.973 28.786 29.762 -0.005 0.000 1.354 218 H HN 0.585 nan 8.280 nan 0.000 0.395 219 R N -2.221 118.305 120.500 0.043 0.000 4.000 219 R HA -0.184 4.156 4.340 0.000 0.000 0.362 219 R C 0.155 176.460 176.300 0.007 0.000 1.183 219 R CA 1.335 57.447 56.100 0.019 0.000 1.011 219 R CB -2.238 28.076 30.300 0.024 0.000 1.501 219 R HN 0.617 nan 8.270 nan 0.000 0.553 220 D N 0.512 120.921 120.400 0.016 0.000 2.360 220 D HA 0.188 4.828 4.640 0.000 0.000 0.242 220 D C -1.167 175.098 176.300 -0.058 0.000 1.184 220 D CA -1.632 52.358 54.000 -0.017 0.000 0.930 220 D CB 0.817 41.620 40.800 0.006 0.000 1.161 220 D HN -0.152 nan 8.370 nan 0.000 0.447 221 P HA 0.004 nan 4.420 nan 0.000 0.219 221 P C 1.038 178.250 177.300 -0.148 0.000 1.146 221 P CA 1.115 64.117 63.100 -0.163 0.000 0.808 221 P CB 0.135 31.666 31.700 -0.283 0.000 0.779 222 G N -0.174 108.557 108.800 -0.115 0.000 2.484 222 G HA2 -0.100 3.860 3.960 0.000 0.000 0.218 222 G HA3 -0.100 3.860 3.960 0.000 0.000 0.218 222 G C 1.224 176.113 174.900 -0.018 0.000 1.130 222 G CA 0.571 45.633 45.100 -0.062 0.000 0.784 222 G HN 0.336 nan 8.290 nan 0.000 0.543 223 A N 0.004 122.815 122.820 -0.015 0.000 2.411 223 A HA 0.527 4.847 4.320 0.000 0.000 0.251 223 A C 0.633 178.203 177.584 -0.024 0.000 1.317 223 A CA -0.523 51.515 52.037 0.002 0.000 0.904 223 A CB -0.249 18.744 19.000 -0.012 0.000 0.993 223 A HN 0.328 nan 8.150 nan 0.000 0.504 224 L N 0.838 122.043 121.223 -0.029 0.000 2.477 224 L HA 0.307 4.647 4.340 0.000 0.000 0.272 224 L C -0.498 176.342 176.870 -0.050 0.000 1.157 224 L CA 0.616 55.436 54.840 -0.035 0.000 0.889 224 L CB 0.678 42.717 42.059 -0.034 0.000 1.158 224 L HN 0.025 nan 8.230 nan 0.000 0.473 225 V N 4.926 124.777 119.914 -0.106 0.000 2.384 225 V HA 0.443 4.563 4.120 0.000 0.000 0.287 225 V C 0.227 176.103 176.094 -0.364 0.000 1.020 225 V CA -0.270 61.877 62.300 -0.255 0.000 0.850 225 V CB 1.727 33.306 31.823 -0.407 0.000 0.987 225 V HN 0.936 nan 8.190 nan 0.000 0.436 226 T N 2.619 117.013 114.554 -0.267 0.000 2.875 226 T HA 0.709 5.059 4.350 0.000 0.000 0.284 226 T C -0.744 173.784 174.700 -0.287 0.000 0.995 226 T CA -0.440 61.570 62.100 -0.151 0.000 1.060 226 T CB 1.007 69.870 68.868 -0.008 0.000 0.967 226 T HN 0.320 nan 8.240 nan 0.000 0.476 227 Y N 0.416 120.730 120.300 0.023 0.000 2.534 227 Y HA 0.639 5.189 4.550 0.000 0.000 0.329 227 Y C 0.848 176.745 175.900 -0.006 0.000 1.154 227 Y CA -1.118 56.995 58.100 0.021 0.000 1.192 227 Y CB 1.774 40.265 38.460 0.053 0.000 1.275 227 Y HN 0.701 nan 8.280 nan 0.000 0.491 228 S N -0.238 115.563 115.700 0.168 0.000 2.621 228 S HA 0.871 5.341 4.470 0.000 0.000 0.302 228 S C -0.126 174.537 174.600 0.105 0.000 1.093 228 S CA -0.554 57.690 58.200 0.073 0.000 1.017 228 S CB 1.652 64.875 63.200 0.038 0.000 1.077 228 S HN 0.952 nan 8.310 nan 0.000 0.517 229 G N -0.199 108.624 108.800 0.040 0.000 2.682 229 G HA2 0.740 4.700 3.960 0.000 0.000 0.290 229 G HA3 0.740 4.700 3.960 0.000 0.000 0.290 229 G C -1.838 173.051 174.900 -0.019 0.000 1.425 229 G CA -0.531 44.605 45.100 0.060 0.000 0.807 229 G HN 0.916 nan 8.290 nan 0.000 0.482 230 A N -1.062 121.750 122.820 -0.015 0.000 2.435 230 A HA 1.015 5.335 4.320 0.000 0.000 0.304 230 A C -0.327 177.276 177.584 0.032 0.000 1.064 230 A CA -0.051 51.922 52.037 -0.106 0.000 0.727 230 A CB 1.766 20.587 19.000 -0.298 0.000 1.284 230 A HN 2.305 nan 8.150 nan 0.000 0.415 231 A N 0.948 123.808 122.820 0.065 0.000 2.486 231 A HA 0.691 5.011 4.320 0.000 0.000 0.300 231 A C -1.105 176.570 177.584 0.152 0.000 1.048 231 A CA -0.439 51.696 52.037 0.163 0.000 0.696 231 A CB 1.372 20.521 19.000 0.249 0.000 1.278 231 A HN 1.284 nan 8.150 nan 0.000 0.405 232 V N 2.970 122.957 119.914 0.122 0.000 2.427 232 V HA 0.389 4.509 4.120 0.000 0.000 0.286 232 V C 0.047 176.190 176.094 0.083 0.000 1.034 232 V CA -0.305 62.052 62.300 0.094 0.000 0.893 232 V CB 1.155 33.021 31.823 0.072 0.000 0.982 232 V HN 0.753 nan 8.190 nan 0.000 0.452 233 L N 4.143 125.397 121.223 0.053 0.000 2.379 233 L HA 0.448 4.788 4.340 0.000 0.000 0.269 233 L C 1.350 178.227 176.870 0.013 0.000 1.084 233 L CA -0.511 54.343 54.840 0.023 0.000 0.802 233 L CB 0.891 42.933 42.059 -0.029 0.000 1.175 233 L HN 0.606 nan 8.230 nan 0.000 0.448 234 K N 0.354 120.760 120.400 0.010 0.000 2.288 234 K HA -0.053 4.267 4.320 0.000 0.000 0.201 234 K C 0.945 177.542 176.600 -0.005 0.000 1.048 234 K CA 0.950 57.241 56.287 0.007 0.000 0.956 234 K CB 0.077 32.582 32.500 0.009 0.000 0.746 234 K HN 0.670 nan 8.250 nan 0.000 0.461 235 S N 0.382 116.070 115.700 -0.020 0.000 2.945 235 S HA 0.177 4.647 4.470 0.000 0.000 0.227 235 S C -0.215 174.365 174.600 -0.033 0.000 1.353 235 S CA -0.759 57.424 58.200 -0.028 0.000 1.236 235 S CB 0.516 63.690 63.200 -0.043 0.000 1.069 235 S HN -0.038 nan 8.310 nan 0.000 0.509 236 S N 1.084 116.773 115.700 -0.017 0.000 2.478 236 S HA 0.340 4.810 4.470 0.000 0.000 0.312 236 S C 0.576 175.175 174.600 -0.002 0.000 1.094 236 S CA -0.613 57.579 58.200 -0.013 0.000 1.081 236 S CB 1.008 64.207 63.200 -0.002 0.000 1.007 236 S HN 0.447 nan 8.310 nan 0.000 0.475 237 Q N 2.874 122.673 119.800 -0.002 0.000 2.365 237 Q HA 0.194 4.534 4.340 0.000 0.000 0.203 237 Q C -0.640 175.367 176.000 0.011 0.000 0.929 237 Q CA 0.316 56.122 55.803 0.004 0.000 0.948 237 Q CB -0.276 28.464 28.738 0.003 0.000 1.043 237 Q HN 0.644 nan 8.270 nan 0.000 0.505 238 N N -0.376 118.333 118.700 0.015 0.000 2.697 238 N HA 0.139 4.879 4.740 0.000 0.000 0.253 238 N C 0.088 175.617 175.510 0.033 0.000 1.604 238 N CA -0.144 52.921 53.050 0.025 0.000 0.772 238 N CB 0.985 39.487 38.487 0.025 0.000 1.267 238 N HN -0.119 nan 8.380 nan 0.000 0.510 239 K N 0.100 120.519 120.400 0.031 0.000 2.031 239 K HA -0.025 4.295 4.320 0.000 0.000 0.205 239 K C 0.664 177.294 176.600 0.051 0.000 1.049 239 K CA 0.870 57.180 56.287 0.038 0.000 0.939 239 K CB 0.140 32.657 32.500 0.029 0.000 0.717 239 K HN 0.284 nan 8.250 nan 0.000 0.438 240 D N 1.361 121.791 120.400 0.049 0.000 2.149 240 D HA -0.195 4.445 4.640 0.000 0.000 0.194 240 D C 1.847 178.199 176.300 0.085 0.000 1.001 240 D CA 1.385 55.419 54.000 0.058 0.000 0.849 240 D CB 0.006 40.835 40.800 0.049 0.000 0.939 240 D HN 0.369 nan 8.370 nan 0.000 0.449 241 E N 1.015 121.273 120.200 0.096 0.000 2.112 241 E HA -0.035 4.315 4.350 0.000 0.000 0.190 241 E C 2.125 178.820 176.600 0.157 0.000 0.979 241 E CA 0.712 57.201 56.400 0.149 0.000 0.814 241 E CB -0.479 29.304 29.700 0.138 0.000 0.762 241 E HN 0.201 nan 8.360 nan 0.000 0.460 242 A N 1.905 124.786 122.820 0.103 0.000 1.969 242 A HA -0.141 4.179 4.320 0.000 0.000 0.218 242 A C 2.112 179.766 177.584 0.115 0.000 1.169 242 A CA 1.430 53.527 52.037 0.101 0.000 0.635 242 A CB -0.325 18.715 19.000 0.067 0.000 0.810 242 A HN 0.138 nan 8.150 nan 0.000 0.445 243 K N -0.519 119.938 120.400 0.095 0.000 2.228 243 K HA -0.039 4.281 4.320 0.000 0.000 0.202 243 K C 2.102 178.757 176.600 0.093 0.000 1.051 243 K CA 1.138 57.470 56.287 0.075 0.000 0.960 243 K CB -0.031 32.504 32.500 0.060 0.000 0.743 243 K HN 0.492 nan 8.250 nan 0.000 0.458 244 K N 0.618 121.106 120.400 0.148 0.000 2.057 244 K HA -0.142 4.178 4.320 0.000 0.000 0.206 244 K C 1.970 178.732 176.600 0.271 0.000 1.050 244 K CA 1.116 57.536 56.287 0.221 0.000 0.935 244 K CB -0.117 32.554 32.500 0.284 0.000 0.715 244 K HN 0.013 nan 8.250 nan 0.000 0.439 245 F N 1.216 121.154 119.950 -0.021 0.000 2.186 245 F HA -0.118 4.409 4.527 0.000 0.000 0.299 245 F C 1.613 177.323 175.800 -0.150 0.000 1.090 245 F CA 1.026 58.779 58.000 -0.411 0.000 1.307 245 F CB -0.138 38.418 39.000 -0.741 0.000 1.019 245 F HN -0.200 nan 8.300 nan 0.000 0.489 246 V N 0.240 120.021 119.914 -0.222 0.000 3.041 246 V HA -0.113 4.007 4.120 0.000 0.000 0.260 246 V C 2.485 178.463 176.094 -0.193 0.000 1.105 246 V CA 1.226 63.349 62.300 -0.295 0.000 1.125 246 V CB -1.195 30.566 31.823 -0.104 0.000 0.730 246 V HN 0.462 nan 8.190 nan 0.000 0.479 247 A N -0.173 122.607 122.820 -0.066 0.000 1.903 247 A HA -0.099 4.221 4.320 0.000 0.000 0.213 247 A C 2.016 179.592 177.584 -0.015 0.000 1.185 247 A CA 1.208 53.235 52.037 -0.017 0.000 0.628 247 A CB -0.587 18.445 19.000 0.054 0.000 0.830 247 A HN 0.495 nan 8.150 nan 0.000 0.446 248 F N 0.947 120.832 119.950 -0.109 0.000 2.161 248 F HA -0.160 4.368 4.527 0.000 0.000 0.300 248 F C 1.759 177.445 175.800 -0.190 0.000 1.089 248 F CA 1.583 59.544 58.000 -0.064 0.000 1.282 248 F CB -0.226 38.833 39.000 0.099 0.000 1.010 248 F HN 0.137 nan 8.300 nan 0.000 0.485 249 L N -0.136 120.837 121.223 -0.417 0.000 2.046 249 L HA -0.174 4.166 4.340 0.000 0.000 0.208 249 L C 2.683 179.337 176.870 -0.360 0.000 1.077 249 L CA 1.310 55.834 54.840 -0.526 0.000 0.747 249 L CB -1.010 40.650 42.059 -0.665 0.000 0.896 249 L HN 0.282 nan 8.230 nan 0.000 0.432 250 A N -0.301 122.365 122.820 -0.256 0.000 2.081 250 A HA 0.211 4.531 4.320 0.000 0.000 0.214 250 A C 1.412 178.908 177.584 -0.146 0.000 1.158 250 A CA 0.553 52.492 52.037 -0.163 0.000 0.724 250 A CB -0.662 18.270 19.000 -0.113 0.000 0.826 250 A HN 0.336 nan 8.150 nan 0.000 0.463 251 G N -0.729 107.969 108.800 -0.171 0.000 2.664 251 G HA2 0.227 4.188 3.960 0.000 0.000 0.242 251 G HA3 0.227 4.188 3.960 0.000 0.000 0.242 251 G C 0.766 175.578 174.900 -0.147 0.000 1.225 251 G CA 0.182 45.209 45.100 -0.122 0.000 0.849 251 G HN 0.381 nan 8.290 nan 0.000 0.581 252 K N 0.087 120.446 120.400 -0.069 0.000 2.063 252 K HA -0.160 4.160 4.320 0.000 0.000 0.208 252 K C 2.352 178.900 176.600 -0.086 0.000 1.048 252 K CA 1.935 58.195 56.287 -0.044 0.000 0.928 252 K CB -0.029 32.479 32.500 0.014 0.000 0.713 252 K HN 0.666 nan 8.250 nan 0.000 0.442 253 E N -0.095 120.046 120.200 -0.099 0.000 2.106 253 E HA -0.134 4.216 4.350 0.000 0.000 0.192 253 E C 1.947 178.370 176.600 -0.294 0.000 0.984 253 E CA 1.587 57.935 56.400 -0.087 0.000 0.806 253 E CB -0.717 29.017 29.700 0.057 0.000 0.750 253 E HN 0.419 nan 8.360 nan 0.000 0.458 254 G N 1.009 109.384 108.800 -0.709 0.000 2.394 254 G HA2 -0.257 3.703 3.960 0.000 0.000 0.215 254 G HA3 -0.257 3.703 3.960 0.000 0.000 0.215 254 G C 1.666 176.295 174.900 -0.451 0.000 1.165 254 G CA 0.606 45.009 45.100 -1.162 0.000 0.784 254 G HN 0.282 nan 8.290 nan 0.000 0.535 255 Q N -0.280 119.352 119.800 -0.281 0.000 2.172 255 Q HA 0.023 4.363 4.340 0.000 0.000 0.200 255 Q C 2.814 178.772 176.000 -0.070 0.000 0.964 255 Q CA 0.373 56.096 55.803 -0.134 0.000 0.855 255 Q CB -0.079 28.602 28.738 -0.096 0.000 0.918 255 Q HN 0.211 nan 8.270 nan 0.000 0.444 256 R N 0.421 120.881 120.500 -0.066 0.000 2.105 256 R HA -0.108 4.232 4.340 0.000 0.000 0.239 256 R C 2.105 178.417 176.300 0.020 0.000 1.135 256 R CA 1.310 57.404 56.100 -0.010 0.000 0.967 256 R CB -0.627 29.672 30.300 -0.001 0.000 0.861 256 R HN 0.253 nan 8.270 nan 0.000 0.442 257 A N 1.027 123.857 122.820 0.017 0.000 1.902 257 A HA -0.147 4.173 4.320 0.000 0.000 0.217 257 A C 2.183 179.823 177.584 0.092 0.000 1.181 257 A CA 1.102 53.195 52.037 0.094 0.000 0.623 257 A CB -0.471 18.639 19.000 0.184 0.000 0.818 257 A HN 0.230 nan 8.150 nan 0.000 0.443 258 L N 0.418 121.672 121.223 0.051 0.000 2.044 258 L HA -0.103 4.237 4.340 0.000 0.000 0.205 258 L C 2.766 179.659 176.870 0.039 0.000 1.075 258 L CA 3.041 57.910 54.840 0.049 0.000 0.747 258 L CB -1.142 40.930 42.059 0.021 0.000 0.903 258 L HN 0.563 nan 8.230 nan 0.000 0.435 259 T N -2.302 112.271 114.554 0.031 0.000 2.720 259 T HA -0.190 4.160 4.350 0.000 0.000 0.268 259 T C 1.903 176.726 174.700 0.205 0.000 1.037 259 T CA 1.134 63.274 62.100 0.068 0.000 1.144 259 T CB -1.171 67.724 68.868 0.044 0.000 0.864 259 T HN 0.380 nan 8.240 nan 0.000 0.444 260 A N 0.485 123.386 122.820 0.135 0.000 2.245 260 A HA 0.174 4.494 4.320 0.000 0.000 0.217 260 A C 2.035 179.717 177.584 0.163 0.000 1.171 260 A CA 1.483 53.589 52.037 0.116 0.000 0.688 260 A CB -0.514 18.529 19.000 0.073 0.000 0.781 260 A HN 0.628 nan 8.150 nan 0.000 0.479 261 V N -2.532 117.536 119.914 0.257 0.000 3.509 261 V HA 0.286 4.406 4.120 0.000 0.000 0.286 261 V C 0.122 176.383 176.094 0.278 0.000 1.618 261 V CA -0.037 62.423 62.300 0.266 0.000 1.088 261 V CB -0.043 31.859 31.823 0.132 0.000 0.909 261 V HN 0.395 nan 8.190 nan 0.000 0.429 262 R N 1.318 121.881 120.500 0.104 0.000 2.744 262 R HA 0.791 5.131 4.340 0.000 0.000 0.279 262 R C -0.302 175.338 176.300 -1.098 0.000 0.977 262 R CA 0.172 56.042 56.100 -0.383 0.000 0.906 262 R CB 1.887 32.037 30.300 -0.250 0.000 1.197 262 R HN 0.116 nan 8.270 nan 0.000 0.463 263 A N 3.542 125.663 122.820 -1.164 0.000 3.118 263 A HA 0.306 4.627 4.320 0.000 0.000 0.256 263 A C -0.783 176.515 177.584 -0.476 0.000 1.667 263 A CA -0.126 51.261 52.037 -1.084 0.000 1.338 263 A CB -0.457 18.223 19.000 -0.533 0.000 1.127 263 A HN 0.651 nan 8.150 nan 0.000 0.634 264 E N 0.177 120.107 120.200 -0.451 0.000 2.272 264 E HA 0.344 4.694 4.350 0.000 0.000 0.269 264 E C -1.569 174.904 176.600 -0.212 0.000 0.877 264 E CA -0.817 55.444 56.400 -0.231 0.000 0.755 264 E CB 1.442 31.031 29.700 -0.186 0.000 1.192 264 E HN 0.502 nan 8.360 nan 0.000 0.422 265 Y N 2.027 122.277 120.300 -0.083 0.000 2.605 265 Y HA 0.105 4.655 4.550 0.000 0.000 0.336 265 Y C -2.022 173.855 175.900 -0.038 0.000 1.111 265 Y CA -1.798 56.269 58.100 -0.056 0.000 1.422 265 Y CB -0.254 38.181 38.460 -0.043 0.000 1.193 265 Y HN 0.244 nan 8.280 nan 0.000 0.526 266 P HA 0.093 nan 4.420 nan 0.000 0.276 266 P C 0.300 177.631 177.300 0.051 0.000 1.235 266 P CA -0.037 63.081 63.100 0.031 0.000 0.772 266 P CB 0.828 32.526 31.700 -0.004 0.000 0.871 267 L N 0.974 122.223 121.223 0.043 0.000 2.418 267 L HA 0.051 4.391 4.340 0.000 0.000 0.218 267 L C 1.171 178.024 176.870 -0.028 0.000 1.125 267 L CA 0.430 55.291 54.840 0.034 0.000 0.835 267 L CB -0.408 41.682 42.059 0.051 0.000 0.953 267 L HN 0.466 nan 8.230 nan 0.000 0.454 268 N N 2.577 121.251 118.700 -0.044 0.000 2.431 268 N HA 0.035 4.775 4.740 0.000 0.000 0.265 268 N C -1.687 173.735 175.510 -0.146 0.000 1.184 268 N CA -1.198 51.802 53.050 -0.084 0.000 0.943 268 N CB 1.350 39.807 38.487 -0.050 0.000 1.080 268 N HN -0.017 nan 8.380 nan 0.000 0.477 269 P HA -0.060 nan 4.420 nan 0.000 0.250 269 P C -0.497 176.484 177.300 -0.532 0.000 1.239 269 P CA 0.930 63.781 63.100 -0.415 0.000 0.756 269 P CB 0.015 31.416 31.700 -0.498 0.000 1.013 270 H N -1.377 117.688 119.070 -0.007 0.000 2.790 270 H HA 0.336 4.892 4.556 0.000 0.000 0.232 270 H C -0.330 174.992 175.328 -0.011 0.000 1.313 270 H CA -0.396 55.647 56.048 -0.008 0.000 1.011 270 H CB 0.679 30.434 29.762 -0.011 0.000 2.105 270 H HN -0.070 nan 8.280 nan 0.000 0.580 271 V N 1.517 121.464 119.914 0.056 0.000 2.588 271 V HA 0.276 4.396 4.120 0.000 0.000 0.304 271 V C 0.208 176.316 176.094 0.023 0.000 1.042 271 V CA -0.875 61.444 62.300 0.032 0.000 0.877 271 V CB 2.906 34.731 31.823 0.003 0.000 0.996 271 V HN 0.022 nan 8.190 nan 0.000 0.425 272 V N 3.441 123.369 119.914 0.023 0.000 2.294 272 V HA 0.288 4.408 4.120 0.000 0.000 0.272 272 V C 0.668 176.774 176.094 0.020 0.000 1.027 272 V CA -0.231 62.080 62.300 0.019 0.000 0.823 272 V CB 1.242 33.076 31.823 0.019 0.000 1.030 272 V HN 0.921 nan 8.190 nan 0.000 0.457 273 S N 3.562 119.271 115.700 0.014 0.000 2.552 273 S HA 0.011 4.481 4.470 0.000 0.000 0.289 273 S C 1.588 176.233 174.600 0.075 0.000 1.304 273 S CA 0.288 58.517 58.200 0.048 0.000 1.063 273 S CB 0.727 63.919 63.200 -0.014 0.000 0.848 273 S HN 1.015 nan 8.310 nan 0.000 0.499 274 T N 3.088 117.710 114.554 0.114 0.000 3.160 274 T HA 0.193 4.543 4.350 0.000 0.000 0.257 274 T C 0.250 174.850 174.700 -0.167 0.000 1.147 274 T CA 0.241 62.317 62.100 -0.041 0.000 1.064 274 T CB -0.550 68.248 68.868 -0.117 0.000 0.949 274 T HN 0.401 nan 8.240 nan 0.000 0.526 275 F N 1.153 121.039 119.950 -0.107 0.000 2.585 275 F HA 0.469 4.996 4.527 0.000 0.000 0.350 275 F C 0.721 176.434 175.800 -0.145 0.000 1.074 275 F CA -1.944 55.974 58.000 -0.136 0.000 1.032 275 F CB 0.696 39.535 39.000 -0.269 0.000 1.330 275 F HN -0.156 nan 8.300 nan 0.000 0.495 276 N N 2.413 121.170 118.700 0.095 0.000 3.124 276 N HA 0.225 4.965 4.740 0.000 0.000 0.284 276 N C -1.253 174.224 175.510 -0.056 0.000 1.209 276 N CA 0.199 53.296 53.050 0.078 0.000 1.149 276 N CB -0.048 38.585 38.487 0.243 0.000 1.434 276 N HN 0.321 nan 8.380 nan 0.000 0.529 277 L N 1.786 122.910 121.223 -0.166 0.000 2.353 277 L HA 0.246 4.586 4.340 0.000 0.000 0.270 277 L C 0.890 177.696 176.870 -0.106 0.000 1.003 277 L CA -0.788 53.834 54.840 -0.364 0.000 0.862 277 L CB 0.981 42.569 42.059 -0.785 0.000 1.221 277 L HN 0.325 nan 8.230 nan 0.000 0.430 278 E N 3.313 123.546 120.200 0.055 0.000 2.428 278 E HA 0.179 4.529 4.350 0.000 0.000 0.257 278 E C -2.376 174.315 176.600 0.151 0.000 1.197 278 E CA -1.851 54.595 56.400 0.075 0.000 0.974 278 E CB -0.203 29.507 29.700 0.017 0.000 0.976 278 E HN 0.216 nan 8.360 nan 0.000 0.463 279 P HA -0.062 nan 4.420 nan 0.000 0.260 279 P C 0.483 177.815 177.300 0.053 0.000 1.185 279 P CA 0.321 63.459 63.100 0.063 0.000 0.763 279 P CB 0.286 31.996 31.700 0.017 0.000 0.776 280 I N 3.466 124.087 120.570 0.086 0.000 2.358 280 I HA -0.398 3.772 4.170 0.000 0.000 0.257 280 I C 1.710 177.769 176.117 -0.096 0.000 1.123 280 I CA 1.860 63.131 61.300 -0.049 0.000 1.393 280 I CB -0.040 37.974 38.000 0.024 0.000 1.073 280 I HN 0.392 nan 8.210 nan 0.000 0.437 281 A N 0.528 123.322 122.820 -0.044 0.000 1.877 281 A HA -0.213 4.107 4.320 0.000 0.000 0.216 281 A C 2.170 179.711 177.584 -0.071 0.000 1.186 281 A CA 1.513 53.522 52.037 -0.046 0.000 0.620 281 A CB -0.441 18.543 19.000 -0.027 0.000 0.822 281 A HN 0.316 nan 8.150 nan 0.000 0.443 282 K N 0.101 120.455 120.400 -0.077 0.000 2.280 282 K HA -0.001 4.319 4.320 0.000 0.000 0.202 282 K C 1.644 178.151 176.600 -0.155 0.000 1.047 282 K CA 0.646 56.876 56.287 -0.096 0.000 0.942 282 K CB -0.652 31.801 32.500 -0.078 0.000 0.739 282 K HN 0.571 nan 8.250 nan 0.000 0.457 283 L N 0.973 122.072 121.223 -0.206 0.000 2.261 283 L HA -0.132 4.209 4.340 0.000 0.000 0.216 283 L C 0.146 176.912 176.870 -0.174 0.000 1.114 283 L CA 0.708 55.395 54.840 -0.254 0.000 0.777 283 L CB -0.612 41.233 42.059 -0.357 0.000 0.910 283 L HN 0.336 nan 8.230 nan 0.000 0.440 284 E N -0.864 119.256 120.200 -0.134 0.000 2.320 284 E HA -0.212 4.138 4.350 0.000 0.000 0.234 284 E C 0.311 176.870 176.600 -0.067 0.000 1.183 284 E CA 0.100 56.446 56.400 -0.091 0.000 0.713 284 E CB -1.306 28.323 29.700 -0.117 0.000 1.226 284 E HN 0.515 nan 8.360 nan 0.000 0.382 285 A N 1.676 124.457 122.820 -0.066 0.000 2.445 285 A HA 0.380 4.701 4.320 0.000 0.000 0.242 285 A C -1.573 176.005 177.584 -0.009 0.000 1.075 285 A CA -0.879 51.132 52.037 -0.043 0.000 0.777 285 A CB 0.196 19.165 19.000 -0.053 0.000 1.013 285 A HN 0.084 nan 8.150 nan 0.000 0.493 286 P HA 0.078 nan 4.420 nan 0.000 0.275 286 P C -0.832 176.481 177.300 0.023 0.000 1.227 286 P CA -0.311 62.791 63.100 0.002 0.000 0.781 286 P CB 0.732 32.424 31.700 -0.014 0.000 0.906 287 Q N 2.140 121.953 119.800 0.022 0.000 2.307 287 Q HA 0.238 4.578 4.340 0.000 0.000 0.261 287 Q C -0.866 175.153 176.000 0.032 0.000 1.051 287 Q CA -0.037 55.786 55.803 0.033 0.000 0.911 287 Q CB 0.156 28.905 28.738 0.019 0.000 1.227 287 Q HN 0.227 nan 8.270 nan 0.000 0.418 288 V N 3.324 123.270 119.914 0.052 0.000 2.487 288 V HA 0.302 4.422 4.120 0.000 0.000 0.298 288 V C 0.125 176.254 176.094 0.058 0.000 1.028 288 V CA -0.764 61.563 62.300 0.045 0.000 0.860 288 V CB 1.997 33.843 31.823 0.039 0.000 0.991 288 V HN 0.868 nan 8.190 nan 0.000 0.427 289 S N 4.251 119.978 115.700 0.045 0.000 2.584 289 S HA 0.599 5.069 4.470 0.000 0.000 0.270 289 S C 0.512 175.148 174.600 0.061 0.000 1.346 289 S CA 0.013 58.243 58.200 0.050 0.000 1.018 289 S CB 0.970 64.194 63.200 0.041 0.000 0.899 289 S HN 1.451 nan 8.310 nan 0.000 0.542 290 A N 1.881 124.744 122.820 0.071 0.000 2.536 290 A HA 0.421 4.741 4.320 0.000 0.000 0.234 290 A C 0.727 178.342 177.584 0.052 0.000 1.076 290 A CA -0.146 51.932 52.037 0.070 0.000 0.769 290 A CB -0.621 18.424 19.000 0.074 0.000 1.020 290 A HN 0.874 nan 8.150 nan 0.000 0.508 291 T N 1.769 116.349 114.554 0.043 0.000 2.817 291 T HA 0.500 4.850 4.350 0.000 0.000 0.293 291 T C 0.639 175.359 174.700 0.034 0.000 0.964 291 T CA 0.330 62.451 62.100 0.035 0.000 1.085 291 T CB 0.683 69.569 68.868 0.030 0.000 0.921 291 T HN 0.937 nan 8.240 nan 0.000 0.502 292 T N -0.964 113.612 114.554 0.037 0.000 2.943 292 T HA 0.385 4.735 4.350 0.000 0.000 0.284 292 T C 1.826 176.549 174.700 0.037 0.000 1.015 292 T CA -0.604 61.517 62.100 0.036 0.000 1.042 292 T CB 1.064 69.956 68.868 0.039 0.000 1.055 292 T HN 0.344 nan 8.240 nan 0.000 0.500 293 V N 0.090 120.024 119.914 0.033 0.000 2.392 293 V HA -0.176 3.944 4.120 0.000 0.000 0.249 293 V C 2.615 178.733 176.094 0.040 0.000 1.059 293 V CA 2.138 64.458 62.300 0.033 0.000 1.051 293 V CB -2.022 29.817 31.823 0.028 0.000 0.658 293 V HN 1.017 nan 8.190 nan 0.000 0.455 294 S N 0.378 116.102 115.700 0.041 0.000 2.383 294 S HA -0.204 4.266 4.470 0.000 0.000 0.227 294 S C 1.850 176.496 174.600 0.077 0.000 1.026 294 S CA 1.472 59.701 58.200 0.049 0.000 0.981 294 S CB -0.637 62.586 63.200 0.038 0.000 0.818 294 S HN 0.729 nan 8.310 nan 0.000 0.472 295 E N 1.531 121.778 120.200 0.078 0.000 2.110 295 E HA -0.078 4.272 4.350 0.000 0.000 0.193 295 E C 2.141 178.787 176.600 0.076 0.000 0.988 295 E CA 1.065 57.526 56.400 0.101 0.000 0.804 295 E CB -0.091 29.648 29.700 0.065 0.000 0.745 295 E HN 0.576 nan 8.360 nan 0.000 0.458 296 K N 0.479 120.909 120.400 0.051 0.000 2.155 296 K HA -0.158 4.162 4.320 0.000 0.000 0.203 296 K C 2.066 178.698 176.600 0.054 0.000 1.052 296 K CA 1.022 57.330 56.287 0.035 0.000 0.948 296 K CB 0.038 32.558 32.500 0.033 0.000 0.728 296 K HN -0.026 nan 8.250 nan 0.000 0.448 297 E N 0.928 121.171 120.200 0.072 0.000 2.106 297 E HA -0.206 4.144 4.350 0.000 0.000 0.192 297 E C 1.790 178.463 176.600 0.122 0.000 0.984 297 E CA 1.404 57.849 56.400 0.076 0.000 0.806 297 E CB -0.128 29.609 29.700 0.061 0.000 0.750 297 E HN 0.444 nan 8.360 nan 0.000 0.458 298 H N -0.979 118.099 119.070 0.012 0.000 2.293 298 H HA -0.053 4.503 4.556 0.000 0.000 0.300 298 H C 1.834 177.168 175.328 0.010 0.000 1.082 298 H CA 1.197 57.251 56.048 0.010 0.000 1.308 298 H CB -0.015 29.752 29.762 0.009 0.000 1.375 298 H HN 0.284 nan 8.280 nan 0.000 0.495 299 A N -0.046 122.769 122.820 -0.009 0.000 1.972 299 A HA -0.140 4.180 4.320 0.000 0.000 0.219 299 A C 2.408 179.987 177.584 -0.009 0.000 1.169 299 A CA 1.905 53.881 52.037 -0.102 0.000 0.635 299 A CB -0.801 18.132 19.000 -0.111 0.000 0.810 299 A HN 0.544 nan 8.150 nan 0.000 0.446 300 T N -0.496 114.079 114.554 0.036 0.000 2.896 300 T HA -0.050 4.300 4.350 0.000 0.000 0.263 300 T C 1.931 176.665 174.700 0.057 0.000 1.050 300 T CA 0.856 62.984 62.100 0.046 0.000 1.140 300 T CB -0.176 68.721 68.868 0.048 0.000 0.877 300 T HN 0.324 nan 8.240 nan 0.000 0.457 301 R N 1.069 121.617 120.500 0.079 0.000 2.241 301 R HA 0.109 4.449 4.340 0.000 0.000 0.224 301 R C 1.994 178.339 176.300 0.075 0.000 1.101 301 R CA 0.622 56.769 56.100 0.078 0.000 0.995 301 R CB -0.785 29.574 30.300 0.098 0.000 0.870 301 R HN 0.433 nan 8.270 nan 0.000 0.463 302 L N -0.708 120.558 121.223 0.071 0.000 2.316 302 L HA 0.069 4.409 4.340 0.000 0.000 0.207 302 L C 2.248 179.144 176.870 0.044 0.000 1.070 302 L CA 0.233 55.104 54.840 0.052 0.000 0.820 302 L CB -0.311 41.762 42.059 0.023 0.000 0.992 302 L HN 0.041 nan 8.230 nan 0.000 0.466 303 L N 0.560 121.812 121.223 0.047 0.000 2.079 303 L HA -0.228 4.112 4.340 0.000 0.000 0.210 303 L C 2.639 179.548 176.870 0.065 0.000 1.081 303 L CA 1.780 56.663 54.840 0.072 0.000 0.752 303 L CB -0.299 41.811 42.059 0.085 0.000 0.896 303 L HN 0.460 nan 8.230 nan 0.000 0.433 304 E N -0.742 119.488 120.200 0.050 0.000 2.190 304 E HA -0.247 4.103 4.350 0.000 0.000 0.191 304 E C 2.028 178.647 176.600 0.032 0.000 0.978 304 E CA 0.344 56.768 56.400 0.039 0.000 0.839 304 E CB -0.289 29.431 29.700 0.035 0.000 0.787 304 E HN 0.457 nan 8.360 nan 0.000 0.473 305 Q N 1.005 120.825 119.800 0.034 0.000 2.364 305 Q HA -0.049 4.291 4.340 0.000 0.000 0.209 305 Q C 1.029 177.041 176.000 0.020 0.000 0.977 305 Q CA 1.302 57.122 55.803 0.028 0.000 0.885 305 Q CB 0.038 28.799 28.738 0.038 0.000 0.941 305 Q HN 0.355 nan 8.270 nan 0.000 0.464 306 A N -0.399 122.433 122.820 0.021 0.000 2.676 306 A HA 0.480 4.800 4.320 0.000 0.000 0.297 306 A C 0.692 178.281 177.584 0.009 0.000 1.132 306 A CA 0.082 52.122 52.037 0.006 0.000 0.972 306 A CB -0.167 18.833 19.000 0.001 0.000 1.197 306 A HN 0.372 nan 8.150 nan 0.000 0.524 307 G N 0.169 108.978 108.800 0.014 0.000 2.396 307 G HA2 -0.287 3.673 3.960 0.000 0.000 0.288 307 G HA3 -0.287 3.673 3.960 0.000 0.000 0.288 307 G C 0.486 175.403 174.900 0.030 0.000 0.926 307 G CA 1.132 46.240 45.100 0.014 0.000 1.211 307 G HN 0.530 nan 8.290 nan 0.000 0.496 308 M N -1.425 118.208 119.600 0.055 0.000 2.329 308 M HA 0.264 4.744 4.480 0.000 0.000 0.281 308 M C 1.240 177.582 176.300 0.070 0.000 1.088 308 M CA 0.493 55.846 55.300 0.087 0.000 1.108 308 M CB 0.754 33.455 32.600 0.169 0.000 1.657 308 M HN 0.297 nan 8.290 nan 0.000 0.579 309 K N 0.000 120.436 120.400 0.060 0.000 2.780 309 K HA 0.000 4.320 4.320 0.000 0.000 0.191 309 K CA 0.000 56.316 56.287 0.048 0.000 0.838 309 K CB 0.000 32.538 32.500 0.064 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543