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 2ho5_1_B DATA FIRST_RESID 2 DATA SEQUENCE LKLGVIGTGA ISHHFIEAAH TSGEYQLVAI YSRKLETAAT FASRYQNIQL DATA SEQUENCE FDQLEVFFKS SFDLVYIASP NSLHFAQAKA ALSAGKHVIL EKPAVSQPQE DATA SEQUENCE WFDLIQTAEK NNCFIFEAAR NYHEKAFTTI KNFLADKQVL GADFNYAKYS DATA SEQUENCE SKXXXXXXXX XXXXXXXXXX GGALXDLGIY PLYAAVRLFG KANDATYHAQ DATA SEQUENCE QLDNSIDLNG DGILFYPDYQ VHIKAGKNIT SNLPCEIYTT DGTLTLNTIE DATA SEQUENCE HIRSAIFTDH QGNQVQLPIQ QAPHTXTEEV AAFAHXIQQP DLNLYQTWLY DATA SEQUENCE DAGSVHELLY TXRQTAGIRF E 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.938 176.870 0.113 0.000 1.165 2 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 2 L CB 0.000 41.964 42.059 -0.159 0.000 0.961 3 K N 2.713 123.211 120.400 0.162 0.000 2.416 3 K HA 0.416 4.742 4.320 0.011 0.000 0.283 3 K C -0.788 175.966 176.600 0.257 0.000 1.037 3 K CA -0.139 56.275 56.287 0.213 0.000 0.995 3 K CB 0.853 33.494 32.500 0.234 0.000 0.938 3 K HN 0.252 nan 8.250 nan 0.000 0.475 4 L N 2.541 123.867 121.223 0.171 0.000 2.376 4 L HA 0.499 4.846 4.340 0.011 0.000 0.275 4 L C -0.428 176.317 176.870 -0.208 0.000 0.987 4 L CA -0.020 54.870 54.840 0.083 0.000 0.828 4 L CB 1.702 43.925 42.059 0.273 0.000 1.249 4 L HN 0.619 nan 8.230 nan 0.000 0.409 5 G N 3.716 112.123 108.800 -0.656 0.000 2.389 5 G HA2 0.588 4.554 3.960 0.011 0.000 0.328 5 G HA3 0.588 4.554 3.960 0.011 0.000 0.328 5 G C -1.348 173.531 174.900 -0.034 0.000 1.133 5 G CA -0.476 44.249 45.100 -0.625 0.000 0.891 5 G HN 0.493 nan 8.290 nan 0.000 0.485 6 V N 3.726 123.681 119.914 0.068 0.000 2.383 6 V HA 0.210 4.337 4.120 0.011 0.000 0.264 6 V C 0.150 176.160 176.094 -0.141 0.000 1.001 6 V CA -0.555 61.767 62.300 0.036 0.000 0.828 6 V CB 0.415 32.296 31.823 0.097 0.000 1.069 6 V HN 0.657 nan 8.190 nan 0.000 0.451 7 I N 3.635 124.089 120.570 -0.194 0.000 2.683 7 I HA 0.521 4.698 4.170 0.011 0.000 0.286 7 I C 1.038 177.035 176.117 -0.200 0.000 1.175 7 I CA 1.150 62.319 61.300 -0.217 0.000 1.429 7 I CB 0.521 38.433 38.000 -0.147 0.000 1.371 7 I HN 0.774 nan 8.210 nan 0.000 0.569 8 G N 3.252 111.910 108.800 -0.236 0.000 3.187 8 G HA2 -0.007 3.960 3.960 0.011 0.000 0.682 8 G HA3 -0.007 3.960 3.960 0.011 0.000 0.682 8 G C -0.041 174.639 174.900 -0.367 0.000 1.266 8 G CA -0.255 44.723 45.100 -0.202 0.000 0.902 8 G HN 0.843 nan 8.290 nan 0.000 0.589 9 T N 0.039 114.421 114.554 -0.286 0.000 3.040 9 T HA 0.555 4.911 4.350 0.011 0.000 0.266 9 T C 1.433 176.233 174.700 0.167 0.000 1.005 9 T CA 1.286 63.176 62.100 -0.349 0.000 0.906 9 T CB 0.368 69.052 68.868 -0.306 0.000 1.082 9 T HN 1.867 nan 8.240 nan 0.000 0.531 10 G N 0.493 109.370 108.800 0.129 0.000 2.699 10 G HA2 0.465 4.431 3.960 0.011 0.000 0.246 10 G HA3 0.465 4.431 3.960 0.011 0.000 0.246 10 G C 1.254 176.318 174.900 0.273 0.000 1.219 10 G CA -0.233 44.981 45.100 0.190 0.000 0.866 10 G HN 0.447 nan 8.290 nan 0.000 0.572 11 A N 0.657 123.636 122.820 0.265 0.000 2.076 11 A HA -0.097 4.229 4.320 0.011 0.000 0.220 11 A C 2.262 180.023 177.584 0.295 0.000 1.160 11 A CA 1.508 53.736 52.037 0.317 0.000 0.653 11 A CB -0.388 18.741 19.000 0.215 0.000 0.801 11 A HN 0.671 nan 8.150 nan 0.000 0.455 12 I N -0.121 120.602 120.570 0.256 0.000 2.286 12 I HA -0.208 3.968 4.170 0.011 0.000 0.248 12 I C 2.307 178.648 176.117 0.374 0.000 1.115 12 I CA 1.845 63.329 61.300 0.306 0.000 1.392 12 I CB 0.036 38.202 38.000 0.276 0.000 1.065 12 I HN 0.251 nan 8.210 nan 0.000 0.418 13 S N -0.486 115.426 115.700 0.353 0.000 2.423 13 S HA -0.140 4.336 4.470 0.011 0.000 0.231 13 S C 1.860 176.658 174.600 0.330 0.000 1.014 13 S CA 0.722 59.156 58.200 0.390 0.000 0.965 13 S CB -0.541 62.878 63.200 0.366 0.000 0.785 13 S HN 0.542 nan 8.310 nan 0.000 0.495 14 H N 0.621 119.911 119.070 0.367 0.000 2.284 14 H HA -0.022 4.541 4.556 0.011 0.000 0.304 14 H C 2.282 177.731 175.328 0.202 0.000 1.069 14 H CA 1.796 57.973 56.048 0.215 0.000 1.327 14 H CB -0.855 28.951 29.762 0.074 0.000 1.387 14 H HN 0.427 nan 8.280 nan 0.000 0.498 15 H N 0.292 119.519 119.070 0.262 0.000 2.319 15 H HA -0.184 4.379 4.556 0.011 0.000 0.297 15 H C 2.191 177.598 175.328 0.132 0.000 1.097 15 H CA 1.939 58.129 56.048 0.236 0.000 1.285 15 H CB -0.648 29.255 29.762 0.235 0.000 1.368 15 H HN 0.203 nan 8.280 nan 0.000 0.495 16 F N 0.515 120.459 119.950 -0.011 0.000 2.043 16 F HA -0.245 4.288 4.527 0.011 0.000 0.297 16 F C 2.349 177.897 175.800 -0.419 0.000 1.121 16 F CA 2.040 59.840 58.000 -0.332 0.000 1.199 16 F CB -0.717 37.856 39.000 -0.711 0.000 0.968 16 F HN 0.198 nan 8.300 nan 0.000 0.478 17 I N 0.217 120.617 120.570 -0.284 0.000 2.208 17 I HA -0.305 3.871 4.170 0.011 0.000 0.245 17 I C 2.551 178.377 176.117 -0.485 0.000 1.097 17 I CA 1.816 62.853 61.300 -0.438 0.000 1.363 17 I CB -0.717 37.057 38.000 -0.376 0.000 1.051 17 I HN 0.285 nan 8.210 nan 0.000 0.413 18 E N 1.037 121.062 120.200 -0.292 0.000 2.118 18 E HA -0.278 4.078 4.350 0.011 0.000 0.195 18 E C 2.254 178.630 176.600 -0.374 0.000 0.992 18 E CA 1.547 57.810 56.400 -0.228 0.000 0.804 18 E CB 0.016 29.683 29.700 -0.055 0.000 0.741 18 E HN 0.538 nan 8.360 nan 0.000 0.458 19 A N 1.111 123.505 122.820 -0.711 0.000 1.872 19 A HA -0.019 4.307 4.320 0.011 0.000 0.214 19 A C 2.373 179.600 177.584 -0.595 0.000 1.187 19 A CA 1.622 53.139 52.037 -0.866 0.000 0.614 19 A CB -0.635 17.588 19.000 -1.295 0.000 0.826 19 A HN 0.342 nan 8.150 nan 0.000 0.442 20 A N -1.381 120.969 122.820 -0.783 0.000 2.070 20 A HA -0.171 4.155 4.320 0.011 0.000 0.220 20 A C 1.948 179.460 177.584 -0.121 0.000 1.159 20 A CA 1.580 53.207 52.037 -0.683 0.000 0.656 20 A CB -0.857 17.356 19.000 -1.312 0.000 0.800 20 A HN 0.771 nan 8.150 nan 0.000 0.453 21 H N -0.905 117.993 119.070 -0.287 0.000 2.344 21 H HA -0.060 4.502 4.556 0.011 0.000 0.307 21 H C 2.257 177.523 175.328 -0.102 0.000 1.057 21 H CA 1.318 57.283 56.048 -0.139 0.000 1.373 21 H CB 0.008 29.693 29.762 -0.129 0.000 1.421 21 H HN 0.553 nan 8.280 nan 0.000 0.532 22 T N 0.360 114.906 114.554 -0.013 0.000 2.848 22 T HA -0.217 4.140 4.350 0.011 0.000 0.269 22 T C 2.217 176.888 174.700 -0.049 0.000 1.081 22 T CA 1.437 63.511 62.100 -0.043 0.000 1.125 22 T CB -0.361 68.456 68.868 -0.085 0.000 0.848 22 T HN 0.377 nan 8.240 nan 0.000 0.503 23 S N 1.011 116.680 115.700 -0.052 0.000 2.406 23 S HA 0.292 4.769 4.470 0.011 0.000 0.224 23 S C 1.874 176.470 174.600 -0.007 0.000 1.030 23 S CA 0.698 58.884 58.200 -0.023 0.000 0.958 23 S CB -0.739 62.477 63.200 0.027 0.000 0.811 23 S HN 1.036 nan 8.310 nan 0.000 0.489 24 G N 1.042 109.838 108.800 -0.007 0.000 2.256 24 G HA2 -0.153 3.813 3.960 0.011 0.000 0.272 24 G HA3 -0.153 3.813 3.960 0.011 0.000 0.272 24 G C 0.217 175.094 174.900 -0.038 0.000 1.076 24 G CA 0.429 45.508 45.100 -0.035 0.000 0.882 24 G HN 0.536 nan 8.290 nan 0.000 0.497 25 E N -1.834 118.351 120.200 -0.025 0.000 2.653 25 E HA 0.158 4.514 4.350 0.011 0.000 0.218 25 E C 0.028 176.451 176.600 -0.295 0.000 0.911 25 E CA 0.179 56.488 56.400 -0.150 0.000 1.355 25 E CB 0.622 30.207 29.700 -0.192 0.000 1.314 25 E HN 0.591 nan 8.360 nan 0.000 0.686 26 Y N 0.803 121.068 120.300 -0.057 0.000 2.468 26 Y HA 0.538 5.094 4.550 0.011 0.000 0.342 26 Y C 0.163 176.002 175.900 -0.100 0.000 1.021 26 Y CA -0.742 57.340 58.100 -0.030 0.000 1.079 26 Y CB 1.917 40.374 38.460 -0.005 0.000 1.226 26 Y HN -0.280 nan 8.280 nan 0.000 0.460 27 Q N 2.580 122.454 119.800 0.123 0.000 2.309 27 Q HA 0.410 4.757 4.340 0.011 0.000 0.270 27 Q C -1.581 174.518 176.000 0.165 0.000 1.023 27 Q CA -1.040 54.800 55.803 0.061 0.000 0.758 27 Q CB 1.580 30.341 28.738 0.038 0.000 1.247 27 Q HN 0.695 nan 8.270 nan 0.000 0.455 28 L N 5.097 126.452 121.223 0.218 0.000 2.410 28 L HA 0.209 4.556 4.340 0.011 0.000 0.273 28 L C -0.006 176.952 176.870 0.148 0.000 1.144 28 L CA 0.486 55.425 54.840 0.165 0.000 0.863 28 L CB 1.050 43.153 42.059 0.072 0.000 1.140 28 L HN 0.654 nan 8.230 nan 0.000 0.463 29 V N 1.730 121.721 119.914 0.129 0.000 3.426 29 V HA 0.740 4.866 4.120 0.011 0.000 0.279 29 V C 0.373 176.602 176.094 0.224 0.000 1.544 29 V CA 0.401 62.804 62.300 0.171 0.000 1.017 29 V CB -0.291 31.644 31.823 0.187 0.000 0.821 29 V HN 0.944 nan 8.190 nan 0.000 0.432 30 A N 0.726 123.658 122.820 0.187 0.000 2.488 30 A HA 0.887 5.213 4.320 0.011 0.000 0.298 30 A C -1.196 176.599 177.584 0.352 0.000 1.044 30 A CA -0.452 51.802 52.037 0.363 0.000 0.693 30 A CB 1.596 20.789 19.000 0.323 0.000 1.272 30 A HN 0.373 nan 8.150 nan 0.000 0.402 31 I N 2.372 123.196 120.570 0.422 0.000 2.439 31 I HA 0.267 4.443 4.170 0.011 0.000 0.285 31 I C -1.094 175.099 176.117 0.128 0.000 1.021 31 I CA -0.564 60.846 61.300 0.183 0.000 1.091 31 I CB 1.655 39.733 38.000 0.129 0.000 1.242 31 I HN 0.745 nan 8.210 nan 0.000 0.439 32 Y N 6.633 126.713 120.300 -0.366 0.000 2.313 32 Y HA 0.618 5.175 4.550 0.011 0.000 0.332 32 Y C 0.092 175.798 175.900 -0.324 0.000 1.071 32 Y CA -0.033 57.787 58.100 -0.466 0.000 1.169 32 Y CB 1.401 39.192 38.460 -1.115 0.000 1.192 32 Y HN 0.611 nan 8.280 nan 0.000 0.487 33 S N 5.252 120.320 115.700 -1.053 0.000 2.618 33 S HA 0.467 4.944 4.470 0.011 0.000 0.277 33 S C 0.492 174.446 174.600 -1.076 0.000 1.138 33 S CA -0.875 56.729 58.200 -0.994 0.000 0.844 33 S CB 1.757 64.682 63.200 -0.459 0.000 1.127 33 S HN 0.914 nan 8.310 nan 0.000 0.474 34 R N 0.749 120.865 120.500 -0.640 0.000 2.070 34 R HA 0.055 4.401 4.340 0.011 0.000 0.233 34 R C 0.082 176.261 176.300 -0.202 0.000 1.137 34 R CA 1.209 57.132 56.100 -0.295 0.000 0.945 34 R CB -0.256 29.961 30.300 -0.139 0.000 0.845 34 R HN 0.520 nan 8.270 nan 0.000 0.430 35 K N 1.431 121.719 120.400 -0.186 0.000 2.262 35 K HA 0.050 4.377 4.320 0.011 0.000 0.282 35 K C 0.627 177.152 176.600 -0.126 0.000 1.066 35 K CA -0.337 55.879 56.287 -0.118 0.000 0.901 35 K CB 1.442 33.893 32.500 -0.082 0.000 1.089 35 K HN -0.056 nan 8.250 nan 0.000 0.476 36 L N 3.264 124.434 121.223 -0.088 0.000 2.013 36 L HA -0.249 4.098 4.340 0.011 0.000 0.212 36 L C 1.945 178.791 176.870 -0.041 0.000 1.073 36 L CA 1.912 56.713 54.840 -0.065 0.000 0.753 36 L CB -0.264 41.770 42.059 -0.041 0.000 0.890 36 L HN 0.691 nan 8.230 nan 0.000 0.432 37 E N -1.210 118.970 120.200 -0.032 0.000 2.169 37 E HA -0.238 4.118 4.350 0.011 0.000 0.202 37 E C 1.943 178.540 176.600 -0.005 0.000 1.016 37 E CA 2.007 58.399 56.400 -0.014 0.000 0.817 37 E CB -0.173 29.518 29.700 -0.014 0.000 0.736 37 E HN 0.544 nan 8.360 nan 0.000 0.462 38 T N -0.966 113.571 114.554 -0.028 0.000 3.014 38 T HA 0.092 4.449 4.350 0.011 0.000 0.263 38 T C 1.653 176.355 174.700 0.002 0.000 1.078 38 T CA 0.815 62.904 62.100 -0.017 0.000 1.135 38 T CB 0.037 68.866 68.868 -0.065 0.000 0.895 38 T HN 0.259 nan 8.240 nan 0.000 0.480 39 A N 0.643 123.442 122.820 -0.035 0.000 2.178 39 A HA 0.626 4.953 4.320 0.011 0.000 0.211 39 A C 2.213 179.854 177.584 0.094 0.000 1.157 39 A CA 0.909 52.932 52.037 -0.024 0.000 0.780 39 A CB -0.310 18.638 19.000 -0.086 0.000 0.828 39 A HN 0.461 nan 8.150 nan 0.000 0.476 40 A N -0.816 122.056 122.820 0.088 0.000 2.259 40 A HA 0.184 4.510 4.320 0.011 0.000 0.213 40 A C 1.921 179.570 177.584 0.109 0.000 1.209 40 A CA 1.215 53.315 52.037 0.104 0.000 0.910 40 A CB -0.690 18.343 19.000 0.055 0.000 0.946 40 A HN 0.540 nan 8.150 nan 0.000 0.497 41 T N -3.536 111.082 114.554 0.107 0.000 3.163 41 T HA 0.029 4.385 4.350 0.011 0.000 0.260 41 T C 1.073 175.865 174.700 0.153 0.000 1.156 41 T CA 1.115 63.271 62.100 0.093 0.000 1.072 41 T CB -0.469 68.444 68.868 0.075 0.000 0.937 41 T HN 0.315 nan 8.240 nan 0.000 0.528 42 F N 0.643 120.627 119.950 0.056 0.000 2.653 42 F HA 0.632 5.166 4.527 0.011 0.000 0.288 42 F C 2.262 178.143 175.800 0.136 0.000 1.121 42 F CA -0.002 58.071 58.000 0.121 0.000 1.384 42 F CB 0.069 39.113 39.000 0.073 0.000 1.115 42 F HN 0.196 nan 8.300 nan 0.000 0.599 43 A N -0.270 122.691 122.820 0.234 0.000 1.984 43 A HA -0.009 4.317 4.320 0.011 0.000 0.214 43 A C 2.153 179.729 177.584 -0.013 0.000 1.173 43 A CA 1.070 53.220 52.037 0.189 0.000 0.673 43 A CB -1.111 18.020 19.000 0.218 0.000 0.830 43 A HN 0.364 nan 8.150 nan 0.000 0.453 44 S N 1.198 116.864 115.700 -0.058 0.000 2.462 44 S HA -0.283 4.194 4.470 0.011 0.000 0.243 44 S C 1.874 176.374 174.600 -0.166 0.000 1.003 44 S CA 1.374 59.523 58.200 -0.085 0.000 0.970 44 S CB -0.628 62.530 63.200 -0.069 0.000 0.762 44 S HN 0.824 nan 8.310 nan 0.000 0.510 45 R N 0.763 121.048 120.500 -0.359 0.000 2.066 45 R HA 0.047 4.394 4.340 0.011 0.000 0.224 45 R C -0.088 176.035 176.300 -0.295 0.000 1.122 45 R CA 0.477 56.319 56.100 -0.431 0.000 0.974 45 R CB -0.616 29.282 30.300 -0.669 0.000 0.871 45 R HN 0.568 nan 8.270 nan 0.000 0.435 46 Y N 2.275 122.582 120.300 0.012 0.000 2.341 46 Y HA 0.424 4.980 4.550 0.011 0.000 0.340 46 Y C -0.037 175.909 175.900 0.076 0.000 0.997 46 Y CA -1.543 56.592 58.100 0.058 0.000 1.149 46 Y CB 0.798 39.305 38.460 0.079 0.000 1.171 46 Y HN -0.080 nan 8.280 nan 0.000 0.494 47 Q N 1.409 121.330 119.800 0.201 0.000 2.443 47 Q HA 0.230 4.576 4.340 0.011 0.000 0.232 47 Q C -0.020 176.077 176.000 0.162 0.000 1.026 47 Q CA 0.017 55.907 55.803 0.144 0.000 0.924 47 Q CB 0.204 29.002 28.738 0.100 0.000 1.256 47 Q HN 0.793 nan 8.270 nan 0.000 0.519 48 N N -0.699 118.077 118.700 0.127 0.000 2.815 48 N HA -0.171 4.575 4.740 0.011 0.000 0.249 48 N C -1.607 173.989 175.510 0.144 0.000 1.114 48 N CA 0.146 53.267 53.050 0.119 0.000 0.717 48 N CB -1.050 37.500 38.487 0.106 0.000 1.074 48 N HN 0.383 nan 8.380 nan 0.000 0.555 49 I N 0.412 121.079 120.570 0.163 0.000 2.441 49 I HA 0.272 4.449 4.170 0.011 0.000 0.295 49 I C 0.581 176.796 176.117 0.163 0.000 0.994 49 I CA -0.781 60.636 61.300 0.195 0.000 1.144 49 I CB 1.615 39.767 38.000 0.254 0.000 1.314 49 I HN -0.001 nan 8.210 nan 0.000 0.445 50 Q N 5.412 125.324 119.800 0.186 0.000 2.317 50 Q HA 0.685 5.032 4.340 0.011 0.000 0.229 50 Q C -1.106 174.940 176.000 0.077 0.000 0.984 50 Q CA -0.708 55.139 55.803 0.074 0.000 0.911 50 Q CB 1.743 30.512 28.738 0.052 0.000 1.217 50 Q HN 0.500 nan 8.270 nan 0.000 0.501 51 L N 0.891 121.991 121.223 -0.205 0.000 2.408 51 L HA 0.610 4.956 4.340 0.011 0.000 0.268 51 L C -1.163 175.491 176.870 -0.361 0.000 0.986 51 L CA -0.707 54.079 54.840 -0.090 0.000 0.820 51 L CB 1.091 43.122 42.059 -0.046 0.000 1.303 51 L HN 0.483 nan 8.230 nan 0.000 0.411 52 F N 0.402 120.418 119.950 0.110 0.000 2.557 52 F HA 0.299 4.832 4.527 0.011 0.000 0.316 52 F C 0.370 176.232 175.800 0.104 0.000 1.141 52 F CA -0.928 57.171 58.000 0.164 0.000 0.922 52 F CB 1.667 40.854 39.000 0.312 0.000 1.194 52 F HN 0.544 nan 8.300 nan 0.000 0.443 53 D N -0.756 119.777 120.400 0.221 0.000 2.367 53 D HA 0.006 4.652 4.640 0.011 0.000 0.207 53 D C 0.083 176.597 176.300 0.358 0.000 1.034 53 D CA 0.433 54.511 54.000 0.131 0.000 0.861 53 D CB 0.066 40.887 40.800 0.036 0.000 0.943 53 D HN 0.204 nan 8.370 nan 0.000 0.515 54 Q N 0.813 120.836 119.800 0.371 0.000 2.360 54 Q HA 0.169 4.516 4.340 0.011 0.000 0.254 54 Q C 0.910 176.992 176.000 0.137 0.000 0.975 54 Q CA -0.547 55.411 55.803 0.259 0.000 0.912 54 Q CB 2.149 31.003 28.738 0.194 0.000 1.212 54 Q HN 0.065 nan 8.270 nan 0.000 0.452 55 L N 2.590 123.750 121.223 -0.104 0.000 2.042 55 L HA -0.197 4.150 4.340 0.011 0.000 0.210 55 L C 1.699 178.416 176.870 -0.256 0.000 1.076 55 L CA 2.012 56.535 54.840 -0.528 0.000 0.749 55 L CB -0.130 41.654 42.059 -0.458 0.000 0.893 55 L HN 0.568 nan 8.230 nan 0.000 0.432 56 E N -0.976 119.200 120.200 -0.042 0.000 2.158 56 E HA -0.060 4.296 4.350 0.011 0.000 0.191 56 E C 2.261 178.878 176.600 0.027 0.000 0.982 56 E CA 0.934 57.359 56.400 0.041 0.000 0.823 56 E CB -0.123 29.609 29.700 0.053 0.000 0.766 56 E HN 0.345 nan 8.360 nan 0.000 0.468 57 V N 1.351 121.309 119.914 0.074 0.000 2.667 57 V HA -0.187 3.940 4.120 0.011 0.000 0.252 57 V C 2.021 178.161 176.094 0.075 0.000 1.065 57 V CA 1.160 63.553 62.300 0.154 0.000 1.083 57 V CB -0.619 31.367 31.823 0.272 0.000 0.692 57 V HN 0.148 nan 8.190 nan 0.000 0.468 58 F N 1.048 120.790 119.950 -0.347 0.000 2.051 58 F HA -0.171 4.363 4.527 0.011 0.000 0.296 58 F C 2.033 177.452 175.800 -0.635 0.000 1.122 58 F CA 1.828 59.227 58.000 -1.001 0.000 1.201 58 F CB -0.503 37.952 39.000 -0.908 0.000 0.978 58 F HN 0.162 nan 8.300 nan 0.000 0.472 59 F N 0.991 120.698 119.950 -0.405 0.000 2.234 59 F HA -0.063 4.471 4.527 0.011 0.000 0.299 59 F C 2.115 177.624 175.800 -0.485 0.000 1.087 59 F CA 1.067 58.757 58.000 -0.518 0.000 1.340 59 F CB -1.087 37.753 39.000 -0.266 0.000 1.031 59 F HN -0.090 nan 8.300 nan 0.000 0.500 60 K N 0.327 120.639 120.400 -0.146 0.000 2.616 60 K HA 0.015 4.341 4.320 0.011 0.000 0.192 60 K C 0.899 177.393 176.600 -0.177 0.000 1.031 60 K CA 0.173 56.382 56.287 -0.130 0.000 1.004 60 K CB -0.273 32.201 32.500 -0.043 0.000 0.810 60 K HN 0.118 nan 8.250 nan 0.000 0.497 61 S N 0.693 116.197 115.700 -0.325 0.000 2.707 61 S HA 0.168 4.645 4.470 0.011 0.000 0.276 61 S C -0.067 174.310 174.600 -0.372 0.000 1.179 61 S CA -0.704 57.339 58.200 -0.262 0.000 0.992 61 S CB 1.032 64.078 63.200 -0.256 0.000 1.030 61 S HN 0.297 nan 8.310 nan 0.000 0.554 62 S N 2.455 118.056 115.700 -0.165 0.000 2.464 62 S HA 0.620 5.096 4.470 0.011 0.000 0.313 62 S C -0.644 173.946 174.600 -0.017 0.000 1.078 62 S CA -0.666 57.455 58.200 -0.131 0.000 1.096 62 S CB -0.952 62.241 63.200 -0.011 0.000 1.032 62 S HN 0.658 nan 8.310 nan 0.000 0.498 63 F N -0.130 119.784 119.950 -0.060 0.000 2.744 63 F HA 0.517 5.050 4.527 0.011 0.000 0.311 63 F C -0.285 175.503 175.800 -0.021 0.000 1.144 63 F CA -1.293 56.696 58.000 -0.019 0.000 0.938 63 F CB 0.179 39.175 39.000 -0.008 0.000 1.292 63 F HN 0.237 nan 8.300 nan 0.000 0.444 64 D N 1.593 122.205 120.400 0.353 0.000 2.201 64 D HA 0.074 4.720 4.640 0.011 0.000 0.209 64 D C 0.414 176.908 176.300 0.323 0.000 0.961 64 D CA 1.440 55.581 54.000 0.235 0.000 0.861 64 D CB 0.442 41.391 40.800 0.249 0.000 0.997 64 D HN 0.416 nan 8.370 nan 0.000 0.486 65 L N -0.654 120.861 121.223 0.487 0.000 2.434 65 L HA 0.636 4.982 4.340 0.011 0.000 0.260 65 L C -0.964 176.149 176.870 0.406 0.000 0.983 65 L CA -1.283 53.828 54.840 0.451 0.000 0.820 65 L CB 1.538 43.883 42.059 0.478 0.000 1.361 65 L HN -0.187 nan 8.230 nan 0.000 0.410 66 V N 3.421 123.551 119.914 0.360 0.000 2.513 66 V HA 0.536 4.663 4.120 0.011 0.000 0.299 66 V C -1.434 174.775 176.094 0.191 0.000 1.035 66 V CA -0.453 62.001 62.300 0.257 0.000 0.889 66 V CB 1.745 33.847 31.823 0.464 0.000 0.988 66 V HN 0.843 nan 8.190 nan 0.000 0.440 67 Y N 7.205 127.494 120.300 -0.019 0.000 2.504 67 Y HA 0.606 5.163 4.550 0.011 0.000 0.339 67 Y C -0.190 175.584 175.900 -0.209 0.000 0.974 67 Y CA -0.891 57.071 58.100 -0.230 0.000 1.232 67 Y CB 0.696 38.834 38.460 -0.538 0.000 1.108 67 Y HN 0.630 nan 8.280 nan 0.000 0.509 68 I N 6.461 126.588 120.570 -0.739 0.000 2.304 68 I HA 0.426 4.603 4.170 0.011 0.000 0.291 68 I C 0.224 175.872 176.117 -0.782 0.000 1.018 68 I CA -0.371 60.585 61.300 -0.574 0.000 1.260 68 I CB 1.245 39.066 38.000 -0.299 0.000 1.390 68 I HN 0.819 nan 8.210 nan 0.000 0.475 69 A N 4.648 127.172 122.820 -0.493 0.000 2.806 69 A HA 0.365 4.691 4.320 0.011 0.000 0.266 69 A C 0.469 178.066 177.584 0.022 0.000 0.926 69 A CA -0.437 51.471 52.037 -0.216 0.000 1.068 69 A CB -0.065 18.825 19.000 -0.183 0.000 1.189 69 A HN 0.658 nan 8.150 nan 0.000 0.481 70 S N 0.174 115.926 115.700 0.088 0.000 2.617 70 S HA 0.493 4.970 4.470 0.011 0.000 0.255 70 S C -2.621 171.983 174.600 0.007 0.000 1.318 70 S CA -0.973 57.260 58.200 0.055 0.000 0.978 70 S CB -0.438 62.804 63.200 0.070 0.000 0.961 70 S HN 0.234 nan 8.310 nan 0.000 0.582 71 P HA 0.157 nan 4.420 nan 0.000 0.266 71 P C 0.667 177.706 177.300 -0.434 0.000 1.195 71 P CA -0.003 62.984 63.100 -0.187 0.000 0.768 71 P CB 0.217 31.833 31.700 -0.140 0.000 0.838 72 N N 2.682 121.024 118.700 -0.596 0.000 2.089 72 N HA -0.290 4.457 4.740 0.011 0.000 0.198 72 N C 1.413 176.650 175.510 -0.455 0.000 1.017 72 N CA 2.621 55.199 53.050 -0.786 0.000 0.880 72 N CB -0.621 37.635 38.487 -0.385 0.000 1.042 72 N HN 0.390 nan 8.380 nan 0.000 0.446 73 S N -0.928 114.610 115.700 -0.271 0.000 2.469 73 S HA -0.047 4.430 4.470 0.011 0.000 0.238 73 S C 1.867 176.450 174.600 -0.027 0.000 0.998 73 S CA 0.831 58.959 58.200 -0.119 0.000 0.957 73 S CB -0.399 62.730 63.200 -0.118 0.000 0.764 73 S HN 0.422 nan 8.310 nan 0.000 0.514 74 L N -0.120 121.076 121.223 -0.045 0.000 2.354 74 L HA 0.198 4.544 4.340 0.011 0.000 0.212 74 L C 2.504 179.451 176.870 0.129 0.000 1.091 74 L CA 0.473 55.339 54.840 0.043 0.000 0.828 74 L CB -0.670 41.407 42.059 0.031 0.000 0.973 74 L HN 0.357 nan 8.230 nan 0.000 0.461 75 H N -0.400 118.685 119.070 0.025 0.000 2.292 75 H HA -0.320 4.242 4.556 0.011 0.000 0.292 75 H C 2.160 177.516 175.328 0.046 0.000 1.100 75 H CA 2.175 58.236 56.048 0.021 0.000 1.238 75 H CB -0.160 29.618 29.762 0.026 0.000 1.355 75 H HN 0.269 nan 8.280 nan 0.000 0.484 76 F N 1.225 121.242 119.950 0.111 0.000 2.069 76 F HA -0.203 4.330 4.527 0.011 0.000 0.298 76 F C 2.563 178.371 175.800 0.014 0.000 1.113 76 F CA 1.328 59.353 58.000 0.041 0.000 1.214 76 F CB -0.624 38.385 39.000 0.014 0.000 0.978 76 F HN 0.089 nan 8.300 nan 0.000 0.474 77 A N -0.171 122.556 122.820 -0.155 0.000 1.930 77 A HA -0.195 4.132 4.320 0.011 0.000 0.217 77 A C 2.122 179.593 177.584 -0.187 0.000 1.175 77 A CA 1.742 53.636 52.037 -0.237 0.000 0.627 77 A CB -0.797 18.201 19.000 -0.004 0.000 0.815 77 A HN 0.637 nan 8.150 nan 0.000 0.443 78 Q N -0.661 119.101 119.800 -0.063 0.000 2.083 78 Q HA 0.005 4.351 4.340 0.011 0.000 0.198 78 Q C 2.445 178.421 176.000 -0.039 0.000 0.969 78 Q CA 1.190 57.013 55.803 0.033 0.000 0.838 78 Q CB -0.372 28.417 28.738 0.085 0.000 0.900 78 Q HN 0.657 nan 8.270 nan 0.000 0.436 79 A N 1.652 124.397 122.820 -0.125 0.000 1.908 79 A HA -0.235 4.091 4.320 0.011 0.000 0.218 79 A C 2.035 179.420 177.584 -0.333 0.000 1.181 79 A CA 1.552 53.473 52.037 -0.193 0.000 0.627 79 A CB -0.451 18.463 19.000 -0.143 0.000 0.818 79 A HN 0.158 nan 8.150 nan 0.000 0.445 80 K N -0.473 119.660 120.400 -0.445 0.000 2.097 80 K HA -0.102 4.225 4.320 0.011 0.000 0.206 80 K C 2.124 178.473 176.600 -0.419 0.000 1.049 80 K CA 1.189 57.187 56.287 -0.482 0.000 0.933 80 K CB -0.254 31.830 32.500 -0.694 0.000 0.717 80 K HN 0.421 nan 8.250 nan 0.000 0.442 81 A N 0.850 123.416 122.820 -0.424 0.000 1.898 81 A HA 0.017 4.344 4.320 0.011 0.000 0.214 81 A C 2.279 179.278 177.584 -0.975 0.000 1.183 81 A CA 1.418 53.165 52.037 -0.483 0.000 0.622 81 A CB -0.538 18.339 19.000 -0.205 0.000 0.824 81 A HN 0.395 nan 8.150 nan 0.000 0.444 82 A N 0.011 122.034 122.820 -1.327 0.000 1.917 82 A HA -0.141 4.185 4.320 0.011 0.000 0.219 82 A C 2.196 179.358 177.584 -0.703 0.000 1.182 82 A CA 1.714 52.904 52.037 -1.412 0.000 0.633 82 A CB -0.633 17.996 19.000 -0.619 0.000 0.819 82 A HN 0.479 nan 8.150 nan 0.000 0.448 83 L N -0.609 120.317 121.223 -0.495 0.000 2.023 83 L HA -0.134 4.213 4.340 0.011 0.000 0.205 83 L C 2.844 179.519 176.870 -0.326 0.000 1.073 83 L CA 1.481 56.111 54.840 -0.350 0.000 0.745 83 L CB -0.513 41.373 42.059 -0.288 0.000 0.900 83 L HN 0.349 nan 8.230 nan 0.000 0.435 84 S N 0.195 115.701 115.700 -0.324 0.000 2.420 84 S HA -0.186 4.291 4.470 0.011 0.000 0.237 84 S C 1.796 176.238 174.600 -0.263 0.000 1.023 84 S CA 1.228 59.273 58.200 -0.258 0.000 0.991 84 S CB -0.310 62.752 63.200 -0.229 0.000 0.792 84 S HN 0.503 nan 8.310 nan 0.000 0.488 85 A N 0.097 122.707 122.820 -0.351 0.000 2.275 85 A HA 0.553 4.880 4.320 0.011 0.000 0.212 85 A C 1.543 178.947 177.584 -0.301 0.000 1.201 85 A CA 0.559 52.411 52.037 -0.307 0.000 0.843 85 A CB -0.483 18.321 19.000 -0.327 0.000 0.873 85 A HN 0.902 nan 8.150 nan 0.000 0.492 86 G N -0.529 108.083 108.800 -0.313 0.000 2.131 86 G HA2 -0.178 3.788 3.960 0.011 0.000 0.223 86 G HA3 -0.178 3.788 3.960 0.011 0.000 0.223 86 G C -0.200 174.471 174.900 -0.382 0.000 0.990 86 G CA 0.151 45.066 45.100 -0.308 0.000 0.671 86 G HN 0.327 nan 8.290 nan 0.000 0.521 87 K N 1.361 121.538 120.400 -0.372 0.000 2.185 87 K HA 0.468 4.795 4.320 0.011 0.000 0.269 87 K C 0.369 176.810 176.600 -0.266 0.000 0.987 87 K CA -0.832 55.262 56.287 -0.323 0.000 0.865 87 K CB 0.746 33.149 32.500 -0.162 0.000 1.090 87 K HN 0.419 nan 8.250 nan 0.000 0.450 88 H N 0.756 119.831 119.070 0.008 0.000 2.790 88 H HA 0.177 4.739 4.556 0.011 0.000 0.358 88 H C -0.017 175.340 175.328 0.048 0.000 1.103 88 H CA -0.109 55.946 56.048 0.011 0.000 1.426 88 H CB 0.551 30.390 29.762 0.129 0.000 1.424 88 H HN 0.078 nan 8.280 nan 0.000 0.599 89 V N 4.577 124.536 119.914 0.075 0.000 2.638 89 V HA 0.250 4.377 4.120 0.011 0.000 0.306 89 V C 0.319 176.426 176.094 0.022 0.000 1.052 89 V CA -0.667 61.655 62.300 0.037 0.000 0.885 89 V CB 1.989 33.782 31.823 -0.051 0.000 0.999 89 V HN 0.553 nan 8.190 nan 0.000 0.424 90 I N 5.555 126.160 120.570 0.059 0.000 2.371 90 I HA 0.383 4.560 4.170 0.011 0.000 0.282 90 I C -0.500 175.532 176.117 -0.143 0.000 1.031 90 I CA -0.296 61.017 61.300 0.021 0.000 1.180 90 I CB 1.141 39.207 38.000 0.110 0.000 1.336 90 I HN 0.376 nan 8.210 nan 0.000 0.467 91 L N 5.371 126.531 121.223 -0.106 0.000 2.331 91 L HA 0.223 4.569 4.340 0.011 0.000 0.278 91 L C 0.694 177.415 176.870 -0.248 0.000 1.106 91 L CA 0.026 54.700 54.840 -0.278 0.000 0.824 91 L CB 0.915 42.891 42.059 -0.137 0.000 1.142 91 L HN 0.545 nan 8.230 nan 0.000 0.443 92 E N 3.650 123.595 120.200 -0.425 0.000 4.034 92 E HA 0.254 4.610 4.350 0.011 0.000 0.297 92 E C 0.345 176.967 176.600 0.037 0.000 1.372 92 E CA -0.168 56.151 56.400 -0.134 0.000 1.555 92 E CB 0.485 30.094 29.700 -0.152 0.000 1.488 92 E HN 0.387 nan 8.360 nan 0.000 0.782 93 K N -1.306 119.177 120.400 0.137 0.000 2.178 93 K HA -0.217 4.109 4.320 0.011 0.000 0.116 93 K C -2.180 174.510 176.600 0.150 0.000 1.372 93 K CA 1.581 57.972 56.287 0.174 0.000 0.594 93 K CB -2.442 30.194 32.500 0.226 0.000 0.508 93 K HN 0.545 nan 8.250 nan 0.000 0.990 94 P HA 0.096 nan 4.420 nan 0.000 0.281 94 P C -0.459 176.983 177.300 0.237 0.000 1.252 94 P CA 0.557 63.786 63.100 0.215 0.000 0.778 94 P CB 1.509 33.320 31.700 0.185 0.000 0.895 95 A N 4.224 127.132 122.820 0.148 0.000 1.933 95 A HA 0.052 4.379 4.320 0.011 0.000 0.218 95 A C 1.076 178.714 177.584 0.090 0.000 1.175 95 A CA 2.044 54.123 52.037 0.070 0.000 0.628 95 A CB -0.716 18.275 19.000 -0.016 0.000 0.814 95 A HN 0.545 nan 8.150 nan 0.000 0.444 96 V N -4.827 114.996 119.914 -0.151 0.000 3.181 96 V HA 0.661 4.788 4.120 0.011 0.000 0.307 96 V C 0.542 176.581 176.094 -0.092 0.000 1.310 96 V CA 0.065 62.310 62.300 -0.092 0.000 1.067 96 V CB 1.410 33.116 31.823 -0.195 0.000 1.081 96 V HN 0.438 nan 8.190 nan 0.000 0.453 97 S N -0.948 114.721 115.700 -0.051 0.000 2.512 97 S HA 0.317 4.793 4.470 0.011 0.000 0.216 97 S C 0.296 174.835 174.600 -0.102 0.000 1.006 97 S CA 0.231 58.465 58.200 0.055 0.000 0.915 97 S CB -0.280 63.050 63.200 0.217 0.000 0.824 97 S HN 1.134 nan 8.310 nan 0.000 0.497 98 Q N -0.494 119.145 119.800 -0.267 0.000 2.418 98 Q HA 0.537 4.883 4.340 0.011 0.000 0.282 98 Q C -2.912 172.848 176.000 -0.400 0.000 1.044 98 Q CA -2.307 53.202 55.803 -0.491 0.000 0.813 98 Q CB 1.304 29.628 28.738 -0.689 0.000 1.428 98 Q HN -0.161 nan 8.270 nan 0.000 0.402 99 P HA -0.300 nan 4.420 nan 0.000 0.215 99 P C 1.293 178.451 177.300 -0.237 0.000 1.157 99 P CA 1.996 64.934 63.100 -0.269 0.000 0.874 99 P CB 0.161 31.841 31.700 -0.034 0.000 0.790 100 Q N 0.773 120.517 119.800 -0.093 0.000 2.248 100 Q HA -0.221 4.126 4.340 0.011 0.000 0.208 100 Q C 1.736 177.682 176.000 -0.091 0.000 0.984 100 Q CA 1.948 57.766 55.803 0.024 0.000 0.875 100 Q CB -1.249 27.464 28.738 -0.042 0.000 0.910 100 Q HN 0.309 nan 8.270 nan 0.000 0.433 101 E N -0.525 119.518 120.200 -0.262 0.000 2.152 101 E HA -0.130 4.226 4.350 0.011 0.000 0.192 101 E C 1.544 178.156 176.600 0.020 0.000 0.983 101 E CA 0.799 56.985 56.400 -0.356 0.000 0.818 101 E CB -0.372 28.953 29.700 -0.625 0.000 0.758 101 E HN 0.565 nan 8.360 nan 0.000 0.467 102 W N 0.432 121.547 121.300 -0.308 0.000 2.407 102 W HA -0.175 4.492 4.660 0.011 0.000 0.305 102 W C 1.199 177.598 176.519 -0.199 0.000 1.196 102 W CA 0.898 58.051 57.345 -0.319 0.000 1.311 102 W CB -0.090 29.021 29.460 -0.582 0.000 1.135 102 W HN 0.050 nan 8.180 nan 0.000 0.514 103 F N 1.272 121.234 119.950 0.021 0.000 2.234 103 F HA -0.195 4.338 4.527 0.010 0.000 0.299 103 F C 2.415 178.154 175.800 -0.102 0.000 1.087 103 F CA 1.642 59.598 58.000 -0.074 0.000 1.340 103 F CB -1.403 37.599 39.000 0.003 0.000 1.031 103 F HN -0.039 nan 8.300 nan 0.000 0.500 104 D N 0.491 120.957 120.400 0.110 0.000 2.117 104 D HA -0.144 4.502 4.640 0.011 0.000 0.198 104 D C 2.267 178.579 176.300 0.020 0.000 0.982 104 D CA 0.962 55.019 54.000 0.094 0.000 0.828 104 D CB -0.020 40.890 40.800 0.183 0.000 0.967 104 D HN 0.263 nan 8.370 nan 0.000 0.464 105 L N 0.533 121.734 121.223 -0.037 0.000 2.141 105 L HA -0.124 4.222 4.340 0.011 0.000 0.209 105 L C 2.641 179.338 176.870 -0.288 0.000 1.094 105 L CA 0.489 55.220 54.840 -0.182 0.000 0.763 105 L CB -0.211 41.698 42.059 -0.249 0.000 0.908 105 L HN 0.076 nan 8.230 nan 0.000 0.437 106 I N -0.503 119.848 120.570 -0.365 0.000 2.252 106 I HA -0.296 3.880 4.170 0.011 0.000 0.245 106 I C 2.668 178.705 176.117 -0.133 0.000 1.102 106 I CA 1.153 62.284 61.300 -0.281 0.000 1.385 106 I CB -0.197 37.640 38.000 -0.271 0.000 1.064 106 I HN 0.289 nan 8.210 nan 0.000 0.414 107 Q N 0.949 120.698 119.800 -0.085 0.000 2.119 107 Q HA -0.160 4.186 4.340 0.011 0.000 0.201 107 Q C 2.007 177.963 176.000 -0.073 0.000 0.972 107 Q CA 2.358 58.129 55.803 -0.052 0.000 0.847 107 Q CB -0.360 28.366 28.738 -0.019 0.000 0.903 107 Q HN 0.387 nan 8.270 nan 0.000 0.433 108 T N 0.390 114.889 114.554 -0.093 0.000 2.821 108 T HA -0.062 4.294 4.350 0.011 0.000 0.267 108 T C 1.759 176.375 174.700 -0.140 0.000 1.046 108 T CA 1.161 63.190 62.100 -0.118 0.000 1.139 108 T CB -0.588 68.192 68.868 -0.146 0.000 0.871 108 T HN 0.475 nan 8.240 nan 0.000 0.454 109 A N 2.245 124.976 122.820 -0.147 0.000 1.845 109 A HA -0.169 4.157 4.320 0.011 0.000 0.215 109 A C 2.233 179.743 177.584 -0.124 0.000 1.195 109 A CA 1.618 53.569 52.037 -0.143 0.000 0.616 109 A CB -0.622 18.307 19.000 -0.119 0.000 0.832 109 A HN 0.585 nan 8.150 nan 0.000 0.443 110 E N -0.374 119.776 120.200 -0.084 0.000 2.160 110 E HA -0.228 4.128 4.350 0.011 0.000 0.195 110 E C 2.009 178.557 176.600 -0.087 0.000 0.991 110 E CA 1.296 57.654 56.400 -0.069 0.000 0.810 110 E CB -0.205 29.474 29.700 -0.034 0.000 0.742 110 E HN 0.627 nan 8.360 nan 0.000 0.466 111 K N 0.699 121.045 120.400 -0.089 0.000 2.155 111 K HA -0.045 4.281 4.320 0.011 0.000 0.203 111 K C 1.389 177.924 176.600 -0.108 0.000 1.052 111 K CA 0.778 57.012 56.287 -0.088 0.000 0.948 111 K CB 0.156 32.607 32.500 -0.082 0.000 0.728 111 K HN 0.079 nan 8.250 nan 0.000 0.448 112 N N 0.802 119.421 118.700 -0.135 0.000 2.236 112 N HA -0.000 4.746 4.740 0.011 0.000 0.196 112 N C -0.860 174.546 175.510 -0.173 0.000 1.114 112 N CA 0.053 53.009 53.050 -0.157 0.000 0.859 112 N CB 0.401 38.777 38.487 -0.186 0.000 0.982 112 N HN 0.113 nan 8.380 nan 0.000 0.493 113 N N 0.405 119.001 118.700 -0.173 0.000 2.648 113 N HA -0.146 4.601 4.740 0.011 0.000 0.265 113 N C -1.581 173.785 175.510 -0.240 0.000 1.100 113 N CA 0.491 53.419 53.050 -0.204 0.000 0.715 113 N CB -1.209 37.183 38.487 -0.158 0.000 0.881 113 N HN 0.266 nan 8.380 nan 0.000 0.548 114 C N 0.300 119.429 119.300 -0.284 0.000 3.173 114 C HA 0.653 5.119 4.460 0.011 0.000 0.310 114 C C -0.401 174.385 174.990 -0.341 0.000 1.306 114 C CA -1.078 57.832 59.018 -0.181 0.000 1.426 114 C CB 1.100 28.724 27.740 -0.194 0.000 1.800 114 C HN 0.358 nan 8.230 nan 0.000 0.470 115 F N 1.656 121.601 119.950 -0.007 0.000 2.425 115 F HA 0.726 5.260 4.527 0.011 0.000 0.331 115 F C 0.168 175.673 175.800 -0.491 0.000 1.085 115 F CA -0.625 57.074 58.000 -0.502 0.000 1.028 115 F CB 0.931 39.314 39.000 -1.029 0.000 1.177 115 F HN 0.407 nan 8.300 nan 0.000 0.487 116 I N 2.614 123.060 120.570 -0.207 0.000 2.530 116 I HA 0.618 4.794 4.170 0.011 0.000 0.297 116 I C -1.724 174.306 176.117 -0.144 0.000 1.011 116 I CA -0.482 60.678 61.300 -0.233 0.000 1.107 116 I CB 1.021 38.907 38.000 -0.190 0.000 1.285 116 I HN 0.362 nan 8.210 nan 0.000 0.436 117 F N 4.675 124.770 119.950 0.242 0.000 2.565 117 F HA 0.453 4.986 4.527 0.011 0.000 0.313 117 F C -0.095 175.827 175.800 0.202 0.000 1.091 117 F CA -0.839 57.292 58.000 0.218 0.000 0.915 117 F CB 1.584 40.326 39.000 -0.430 0.000 1.208 117 F HN 0.393 nan 8.300 nan 0.000 0.453 118 E N 1.302 121.795 120.200 0.489 0.000 2.313 118 E HA 0.575 4.931 4.350 0.011 0.000 0.276 118 E C -0.404 176.324 176.600 0.214 0.000 1.031 118 E CA -0.449 56.093 56.400 0.237 0.000 0.857 118 E CB 1.147 30.903 29.700 0.093 0.000 1.040 118 E HN 0.738 nan 8.360 nan 0.000 0.408 119 A N 4.179 127.102 122.820 0.172 0.000 3.063 119 A HA 0.378 4.704 4.320 0.011 0.000 0.263 119 A C 0.236 177.887 177.584 0.112 0.000 1.736 119 A CA 0.120 52.333 52.037 0.294 0.000 1.408 119 A CB -0.481 18.733 19.000 0.356 0.000 1.108 119 A HN 0.563 nan 8.150 nan 0.000 0.621 120 A N 2.280 125.072 122.820 -0.046 0.000 2.915 120 A HA 0.344 4.670 4.320 0.011 0.000 0.292 120 A C 1.605 179.101 177.584 -0.146 0.000 1.632 120 A CA -0.138 51.628 52.037 -0.451 0.000 1.337 120 A CB -0.468 17.701 19.000 -1.385 0.000 1.111 120 A HN 0.923 nan 8.150 nan 0.000 0.569 121 R N 2.297 122.796 120.500 -0.002 0.000 2.091 121 R HA -0.230 4.116 4.340 0.011 0.000 0.238 121 R C 1.479 177.859 176.300 0.135 0.000 1.136 121 R CA 1.931 58.101 56.100 0.116 0.000 0.959 121 R CB -0.531 29.895 30.300 0.210 0.000 0.856 121 R HN 0.640 nan 8.270 nan 0.000 0.437 122 N N 0.785 119.584 118.700 0.164 0.000 2.244 122 N HA -0.272 4.474 4.740 0.011 0.000 0.183 122 N C 1.689 177.293 175.510 0.157 0.000 1.016 122 N CA 1.417 54.615 53.050 0.248 0.000 0.866 122 N CB -0.945 37.767 38.487 0.376 0.000 0.980 122 N HN 0.498 nan 8.380 nan 0.000 0.430 123 Y N 0.940 121.083 120.300 -0.261 0.000 2.465 123 Y HA -0.140 4.417 4.550 0.011 0.000 0.289 123 Y C 1.230 176.865 175.900 -0.441 0.000 1.150 123 Y CA 1.512 59.334 58.100 -0.465 0.000 1.293 123 Y CB -0.221 37.828 38.460 -0.686 0.000 0.977 123 Y HN 0.259 nan 8.280 nan 0.000 0.556 124 H N 0.071 119.045 119.070 -0.161 0.000 2.542 124 H HA 0.209 4.772 4.556 0.011 0.000 0.283 124 H C -0.211 175.057 175.328 -0.100 0.000 1.059 124 H CA -0.101 55.809 56.048 -0.230 0.000 1.162 124 H CB 0.135 29.695 29.762 -0.337 0.000 1.539 124 H HN 0.437 nan 8.280 nan 0.000 0.543 125 E N 1.339 121.598 120.200 0.099 0.000 2.354 125 E HA 0.015 4.372 4.350 0.011 0.000 0.269 125 E C 1.182 177.806 176.600 0.040 0.000 1.036 125 E CA -0.377 56.073 56.400 0.084 0.000 0.876 125 E CB 1.602 31.357 29.700 0.092 0.000 1.009 125 E HN -0.016 nan 8.360 nan 0.000 0.416 126 K N 2.376 122.773 120.400 -0.005 0.000 2.209 126 K HA -0.178 4.148 4.320 0.011 0.000 0.204 126 K C 1.709 178.276 176.600 -0.054 0.000 1.048 126 K CA 1.139 57.413 56.287 -0.022 0.000 0.940 126 K CB -0.251 32.230 32.500 -0.031 0.000 0.729 126 K HN 0.620 nan 8.250 nan 0.000 0.451 127 A N 0.513 123.263 122.820 -0.117 0.000 1.903 127 A HA -0.199 4.127 4.320 0.011 0.000 0.219 127 A C 2.031 179.472 177.584 -0.237 0.000 1.191 127 A CA 1.607 53.504 52.037 -0.232 0.000 0.638 127 A CB -0.818 17.950 19.000 -0.385 0.000 0.823 127 A HN 0.281 nan 8.150 nan 0.000 0.451 128 F N 0.449 120.332 119.950 -0.112 0.000 2.186 128 F HA -0.106 4.428 4.527 0.011 0.000 0.299 128 F C 2.772 178.514 175.800 -0.097 0.000 1.090 128 F CA 1.782 59.708 58.000 -0.124 0.000 1.307 128 F CB -0.908 37.989 39.000 -0.172 0.000 1.019 128 F HN 0.152 nan 8.300 nan 0.000 0.489 129 T N -1.072 113.526 114.554 0.074 0.000 2.708 129 T HA -0.176 4.180 4.350 0.011 0.000 0.266 129 T C 2.023 176.739 174.700 0.027 0.000 1.037 129 T CA 2.032 64.155 62.100 0.038 0.000 1.146 129 T CB -0.609 68.272 68.868 0.021 0.000 0.865 129 T HN 0.235 nan 8.240 nan 0.000 0.435 130 T N 2.214 116.764 114.554 -0.007 0.000 2.684 130 T HA -0.023 4.334 4.350 0.011 0.000 0.267 130 T C 1.993 176.702 174.700 0.014 0.000 1.036 130 T CA 1.114 63.206 62.100 -0.014 0.000 1.148 130 T CB -0.471 68.359 68.868 -0.064 0.000 0.863 130 T HN 0.328 nan 8.240 nan 0.000 0.436 131 I N 0.686 121.245 120.570 -0.017 0.000 2.142 131 I HA -0.157 4.019 4.170 0.011 0.000 0.240 131 I C 2.645 178.833 176.117 0.118 0.000 1.078 131 I CA 1.340 62.660 61.300 0.032 0.000 1.343 131 I CB -0.323 37.657 38.000 -0.033 0.000 1.046 131 I HN 0.114 nan 8.210 nan 0.000 0.405 132 K N 0.720 121.177 120.400 0.094 0.000 2.103 132 K HA -0.200 4.127 4.320 0.011 0.000 0.207 132 K C 1.982 178.630 176.600 0.081 0.000 1.048 132 K CA 1.510 57.849 56.287 0.087 0.000 0.930 132 K CB -0.055 32.485 32.500 0.066 0.000 0.716 132 K HN 0.265 nan 8.250 nan 0.000 0.444 133 N N 0.453 119.199 118.700 0.077 0.000 2.084 133 N HA -0.192 4.555 4.740 0.011 0.000 0.190 133 N C 1.527 177.076 175.510 0.065 0.000 1.030 133 N CA 1.164 54.250 53.050 0.060 0.000 0.849 133 N CB -0.478 38.042 38.487 0.055 0.000 1.012 133 N HN 0.186 nan 8.380 nan 0.000 0.423 134 F N 1.315 121.234 119.950 -0.053 0.000 2.216 134 F HA 0.025 4.557 4.527 0.008 0.000 0.300 134 F C 1.769 177.503 175.800 -0.110 0.000 1.085 134 F CA 0.908 58.852 58.000 -0.093 0.000 1.326 134 F CB -0.017 38.919 39.000 -0.106 0.000 1.027 134 F HN -0.040 nan 8.300 nan 0.000 0.497 135 L N -0.233 120.999 121.223 0.014 0.000 2.492 135 L HA 0.050 4.397 4.340 0.011 0.000 0.223 135 L C 2.520 179.340 176.870 -0.083 0.000 1.132 135 L CA 0.584 55.394 54.840 -0.050 0.000 0.850 135 L CB -0.900 41.230 42.059 0.117 0.000 0.966 135 L HN 0.224 nan 8.230 nan 0.000 0.454 136 A N 0.693 123.470 122.820 -0.073 0.000 2.066 136 A HA -0.171 4.156 4.320 0.011 0.000 0.218 136 A C 1.671 179.216 177.584 -0.065 0.000 1.157 136 A CA 1.608 53.624 52.037 -0.035 0.000 0.670 136 A CB -0.256 18.736 19.000 -0.014 0.000 0.804 136 A HN 0.554 nan 8.150 nan 0.000 0.453 137 D N -1.314 119.005 120.400 -0.135 0.000 2.398 137 D HA 0.075 4.721 4.640 0.011 0.000 0.210 137 D C 0.321 176.530 176.300 -0.153 0.000 1.094 137 D CA 0.008 53.931 54.000 -0.129 0.000 0.839 137 D CB 0.074 40.793 40.800 -0.136 0.000 0.963 137 D HN 0.074 nan 8.370 nan 0.000 0.506 138 K N 0.293 120.579 120.400 -0.190 0.000 2.209 138 K HA 0.359 4.686 4.320 0.011 0.000 0.238 138 K C -0.042 176.517 176.600 -0.067 0.000 1.028 138 K CA -0.552 55.641 56.287 -0.158 0.000 0.935 138 K CB 0.984 33.354 32.500 -0.217 0.000 1.162 138 K HN 0.110 nan 8.250 nan 0.000 0.485 139 Q N 0.999 120.778 119.800 -0.034 0.000 2.310 139 Q HA 0.310 4.657 4.340 0.011 0.000 0.270 139 Q C -1.342 174.636 176.000 -0.036 0.000 1.025 139 Q CA -0.610 55.185 55.803 -0.012 0.000 0.772 139 Q CB 1.721 30.470 28.738 0.018 0.000 1.253 139 Q HN 0.276 nan 8.270 nan 0.000 0.450 140 V N 5.797 125.630 119.914 -0.135 0.000 2.607 140 V HA 0.208 4.335 4.120 0.011 0.000 0.289 140 V C 0.762 176.620 176.094 -0.394 0.000 1.053 140 V CA -0.060 62.039 62.300 -0.335 0.000 0.996 140 V CB 1.429 32.840 31.823 -0.687 0.000 0.995 140 V HN 0.892 nan 8.190 nan 0.000 0.476 141 L N 2.918 123.994 121.223 -0.246 0.000 2.920 141 L HA 0.573 4.920 4.340 0.011 0.000 0.257 141 L C 0.836 177.725 176.870 0.031 0.000 1.150 141 L CA 0.644 55.462 54.840 -0.037 0.000 0.959 141 L CB 0.811 42.920 42.059 0.083 0.000 1.321 141 L HN 0.913 nan 8.230 nan 0.000 0.555 142 G N -0.092 108.661 108.800 -0.078 0.000 2.333 142 G HA2 0.564 4.530 3.960 0.011 0.000 0.288 142 G HA3 0.564 4.530 3.960 0.011 0.000 0.288 142 G C -2.109 172.789 174.900 -0.004 0.000 1.286 142 G CA 0.067 45.214 45.100 0.078 0.000 0.865 142 G HN 0.128 nan 8.290 nan 0.000 0.506 143 A N -0.741 122.106 122.820 0.045 0.000 2.586 143 A HA 0.748 5.074 4.320 0.011 0.000 0.291 143 A C -2.289 175.305 177.584 0.018 0.000 1.062 143 A CA 0.011 51.939 52.037 -0.181 0.000 0.666 143 A CB 2.040 20.816 19.000 -0.373 0.000 1.281 143 A HN 1.031 nan 8.150 nan 0.000 0.421 144 D N 0.856 121.319 120.400 0.104 0.000 2.479 144 D HA 0.535 5.181 4.640 0.011 0.000 0.246 144 D C -1.825 174.774 176.300 0.498 0.000 1.336 144 D CA 0.047 54.227 54.000 0.300 0.000 0.967 144 D CB 0.715 41.757 40.800 0.403 0.000 1.275 144 D HN 0.182 nan 8.370 nan 0.000 0.577 145 F N 3.047 123.059 119.950 0.103 0.000 2.469 145 F HA 0.451 4.984 4.527 0.010 0.000 0.332 145 F C 0.777 176.605 175.800 0.046 0.000 1.103 145 F CA -1.179 56.874 58.000 0.088 0.000 0.979 145 F CB 1.629 40.703 39.000 0.124 0.000 1.137 145 F HN 0.304 nan 8.300 nan 0.000 0.463 146 N N 2.008 120.857 118.700 0.248 0.000 2.329 146 N HA 0.334 5.080 4.740 0.011 0.000 0.282 146 N C -2.478 173.190 175.510 0.264 0.000 1.198 146 N CA -0.441 52.731 53.050 0.204 0.000 0.790 146 N CB 2.871 41.464 38.487 0.177 0.000 1.579 146 N HN 0.465 nan 8.380 nan 0.000 0.475 147 Y N 0.781 121.130 120.300 0.082 0.000 2.379 147 Y HA 0.564 5.121 4.550 0.011 0.000 0.342 147 Y C -1.792 174.145 175.900 0.062 0.000 1.126 147 Y CA -1.036 57.094 58.100 0.050 0.000 1.310 147 Y CB 0.765 39.250 38.460 0.043 0.000 1.115 147 Y HN 0.832 nan 8.280 nan 0.000 0.505 148 A N 5.795 128.702 122.820 0.146 0.000 2.340 148 A HA 0.840 5.167 4.320 0.011 0.000 0.297 148 A C -1.214 176.383 177.584 0.021 0.000 1.195 148 A CA -0.711 51.347 52.037 0.035 0.000 0.769 148 A CB 0.739 19.797 19.000 0.096 0.000 1.163 148 A HN 0.271 nan 8.150 nan 0.000 0.472 149 K N 1.384 121.735 120.400 -0.080 0.000 2.378 149 K HA 0.283 4.610 4.320 0.011 0.000 0.252 149 K C -1.350 175.264 176.600 0.024 0.000 0.931 149 K CA -0.617 55.664 56.287 -0.010 0.000 0.794 149 K CB 1.743 34.212 32.500 -0.051 0.000 1.181 149 K HN 0.677 nan 8.250 nan 0.000 0.425 150 Y N 1.546 121.833 120.300 -0.022 0.000 2.496 150 Y HA -0.010 4.546 4.550 0.011 0.000 0.334 150 Y C 1.293 177.180 175.900 -0.021 0.000 1.080 150 Y CA 0.887 58.978 58.100 -0.015 0.000 1.355 150 Y CB 0.728 39.186 38.460 -0.002 0.000 1.193 150 Y HN 0.721 nan 8.280 nan 0.000 0.523 151 S N 3.155 118.573 115.700 -0.470 0.000 2.702 151 S HA 0.408 4.884 4.470 0.011 0.000 0.166 151 S C -0.304 174.101 174.600 -0.324 0.000 1.143 151 S CA 0.175 58.190 58.200 -0.309 0.000 1.904 151 S CB -0.327 62.716 63.200 -0.262 0.000 0.492 151 S HN 0.749 nan 8.310 nan 0.000 0.431 152 S N 0.399 115.931 115.700 -0.280 0.000 2.594 152 S HA 0.836 5.312 4.470 0.011 0.000 0.296 152 S C -1.278 173.225 174.600 -0.161 0.000 1.124 152 S CA -0.865 57.231 58.200 -0.173 0.000 1.011 152 S CB 1.860 65.008 63.200 -0.085 0.000 1.016 152 S HN 0.511 nan 8.310 nan 0.000 0.485 173 G N -1.176 107.668 108.800 0.075 0.000 2.375 173 G HA2 0.504 4.470 3.960 0.011 0.000 0.663 173 G HA3 0.504 4.470 3.960 0.011 0.000 0.663 173 G C 0.819 175.782 174.900 0.105 0.000 1.391 173 G CA 0.725 45.900 45.100 0.126 0.000 0.949 173 G HN 2.067 nan 8.290 nan 0.000 0.646 174 A N -0.021 122.870 122.820 0.118 0.000 1.902 174 A HA 0.333 4.659 4.320 0.011 0.000 0.217 174 A C 1.812 179.456 177.584 0.100 0.000 1.181 174 A CA 2.270 54.369 52.037 0.103 0.000 0.623 174 A CB -0.421 18.656 19.000 0.130 0.000 0.818 174 A HN 1.924 nan 8.150 nan 0.000 0.443 178 L N -0.360 120.948 121.223 0.141 0.000 2.694 178 L HA 0.467 4.813 4.340 0.011 0.000 0.228 178 L C 2.319 179.390 176.870 0.336 0.000 1.048 178 L CA 0.684 55.631 54.840 0.178 0.000 0.887 178 L CB 0.040 41.950 42.059 -0.250 0.000 1.265 178 L HN 0.100 nan 8.230 nan 0.000 0.492 179 G N 0.751 109.658 108.800 0.180 0.000 2.470 179 G HA2 -0.221 3.745 3.960 0.011 0.000 0.220 179 G HA3 -0.221 3.745 3.960 0.011 0.000 0.220 179 G C 1.494 176.482 174.900 0.147 0.000 1.121 179 G CA 0.456 45.640 45.100 0.139 0.000 0.766 179 G HN 0.294 nan 8.290 nan 0.000 0.553 180 I N -1.020 119.641 120.570 0.152 0.000 2.493 180 I HA -0.096 4.081 4.170 0.011 0.000 0.254 180 I C 2.256 178.466 176.117 0.155 0.000 1.160 180 I CA 0.841 62.185 61.300 0.074 0.000 1.445 180 I CB 0.067 38.083 38.000 0.026 0.000 1.086 180 I HN 0.267 nan 8.210 nan 0.000 0.433 181 Y N 1.538 121.985 120.300 0.245 0.000 2.092 181 Y HA -0.093 4.463 4.550 0.011 0.000 0.282 181 Y C -0.366 175.658 175.900 0.207 0.000 1.126 181 Y CA 1.525 59.774 58.100 0.248 0.000 1.111 181 Y CB -2.105 36.517 38.460 0.270 0.000 0.987 181 Y HN 0.200 nan 8.280 nan 0.000 0.489 182 P HA -0.196 nan 4.420 nan 0.000 0.217 182 P C 1.478 178.990 177.300 0.352 0.000 1.148 182 P CA 1.657 64.972 63.100 0.358 0.000 0.828 182 P CB -0.147 31.774 31.700 0.369 0.000 0.783 183 L N -2.433 118.909 121.223 0.198 0.000 2.046 183 L HA -0.193 4.153 4.340 0.011 0.000 0.208 183 L C 2.814 179.706 176.870 0.036 0.000 1.077 183 L CA 1.756 56.637 54.840 0.068 0.000 0.747 183 L CB -1.150 40.848 42.059 -0.102 0.000 0.896 183 L HN -0.071 nan 8.230 nan 0.000 0.432 184 Y N 0.120 120.412 120.300 -0.012 0.000 2.242 184 Y HA -0.187 4.369 4.550 0.010 0.000 0.291 184 Y C 2.610 178.455 175.900 -0.091 0.000 1.137 184 Y CA 1.072 59.124 58.100 -0.080 0.000 1.181 184 Y CB -0.467 37.908 38.460 -0.142 0.000 0.989 184 Y HN 0.117 nan 8.280 nan 0.000 0.527 185 A N -0.046 122.843 122.820 0.115 0.000 1.865 185 A HA -0.212 4.114 4.320 0.011 0.000 0.217 185 A C 2.463 180.120 177.584 0.122 0.000 1.191 185 A CA 2.138 54.138 52.037 -0.062 0.000 0.623 185 A CB -1.374 17.676 19.000 0.083 0.000 0.826 185 A HN 0.420 nan 8.150 nan 0.000 0.444 186 A N -0.792 122.280 122.820 0.420 0.000 1.902 186 A HA -0.021 4.305 4.320 0.011 0.000 0.217 186 A C 2.257 179.986 177.584 0.241 0.000 1.181 186 A CA 1.856 54.123 52.037 0.385 0.000 0.623 186 A CB -1.011 18.269 19.000 0.466 0.000 0.818 186 A HN 0.421 nan 8.150 nan 0.000 0.443 187 V N 0.020 120.035 119.914 0.168 0.000 2.343 187 V HA -0.249 3.878 4.120 0.011 0.000 0.247 187 V C 2.690 178.881 176.094 0.161 0.000 1.051 187 V CA 2.433 64.830 62.300 0.162 0.000 1.036 187 V CB -0.795 31.029 31.823 0.002 0.000 0.654 187 V HN 0.670 nan 8.190 nan 0.000 0.451 188 R N 0.493 121.042 120.500 0.081 0.000 2.070 188 R HA -0.067 4.279 4.340 0.011 0.000 0.232 188 R C 0.980 177.215 176.300 -0.109 0.000 1.138 188 R CA 1.475 57.559 56.100 -0.027 0.000 0.936 188 R CB -0.816 29.241 30.300 -0.406 0.000 0.839 188 R HN 0.468 nan 8.270 nan 0.000 0.429 189 L N 0.051 121.104 121.223 -0.283 0.000 2.475 189 L HA 0.122 4.469 4.340 0.011 0.000 0.253 189 L C 0.716 177.447 176.870 -0.232 0.000 1.198 189 L CA -0.235 54.350 54.840 -0.426 0.000 0.814 189 L CB -0.019 41.444 42.059 -0.993 0.000 1.134 189 L HN 0.269 nan 8.230 nan 0.000 0.478 190 F N -1.300 118.707 119.950 0.095 0.000 2.586 190 F HA -0.277 4.256 4.527 0.010 0.000 0.638 190 F C 1.199 177.132 175.800 0.222 0.000 0.493 190 F CA 1.156 59.190 58.000 0.057 0.000 0.761 190 F CB -2.498 36.398 39.000 -0.174 0.000 1.635 190 F HN 0.934 nan 8.300 nan 0.000 0.259 191 G N -0.014 109.038 108.800 0.420 0.000 2.693 191 G HA2 -0.091 3.875 3.960 0.011 0.000 0.226 191 G HA3 -0.091 3.875 3.960 0.011 0.000 0.226 191 G C -0.426 174.731 174.900 0.428 0.000 1.354 191 G CA 0.087 45.420 45.100 0.389 0.000 0.873 191 G HN 0.725 nan 8.290 nan 0.000 0.562 192 K N 0.469 121.054 120.400 0.310 0.000 2.524 192 K HA 0.526 4.852 4.320 0.011 0.000 0.279 192 K C 0.826 177.448 176.600 0.037 0.000 0.993 192 K CA 1.217 57.603 56.287 0.164 0.000 1.030 192 K CB 0.143 32.758 32.500 0.193 0.000 0.891 192 K HN 1.596 nan 8.250 nan 0.000 0.488 193 A N 3.816 126.503 122.820 -0.222 0.000 2.252 193 A HA 0.302 4.628 4.320 0.011 0.000 0.305 193 A C 0.385 177.810 177.584 -0.266 0.000 1.097 193 A CA -0.574 51.098 52.037 -0.608 0.000 0.849 193 A CB 0.455 18.991 19.000 -0.773 0.000 1.142 193 A HN 0.905 nan 8.150 nan 0.000 0.499 194 N N -0.191 118.369 118.700 -0.234 0.000 2.300 194 N HA 0.035 4.782 4.740 0.011 0.000 0.179 194 N C -0.382 175.106 175.510 -0.036 0.000 1.016 194 N CA 1.142 54.142 53.050 -0.084 0.000 0.876 194 N CB -0.013 38.442 38.487 -0.053 0.000 0.979 194 N HN 0.767 nan 8.380 nan 0.000 0.432 195 D N -1.680 118.723 120.400 0.005 0.000 2.725 195 D HA 0.657 5.303 4.640 0.011 0.000 0.292 195 D C -1.803 174.616 176.300 0.198 0.000 1.288 195 D CA -0.509 53.552 54.000 0.103 0.000 0.784 195 D CB 1.474 42.339 40.800 0.109 0.000 1.308 195 D HN 0.098 nan 8.370 nan 0.000 0.429 196 A N -0.041 122.897 122.820 0.196 0.000 2.606 196 A HA 0.766 5.093 4.320 0.011 0.000 0.293 196 A C -1.241 176.430 177.584 0.145 0.000 1.082 196 A CA -0.414 51.669 52.037 0.077 0.000 0.685 196 A CB 2.000 20.973 19.000 -0.045 0.000 1.284 196 A HN 0.378 nan 8.150 nan 0.000 0.408 197 T N -0.456 114.148 114.554 0.083 0.000 2.900 197 T HA 0.649 5.005 4.350 0.011 0.000 0.303 197 T C -2.184 172.539 174.700 0.038 0.000 1.142 197 T CA -0.218 61.922 62.100 0.067 0.000 1.007 197 T CB 1.249 70.238 68.868 0.202 0.000 1.156 197 T HN 1.297 nan 8.240 nan 0.000 0.490 198 Y N 2.955 123.088 120.300 -0.278 0.000 2.504 198 Y HA 0.609 5.165 4.550 0.010 0.000 0.344 198 Y C -1.301 174.327 175.900 -0.454 0.000 1.023 198 Y CA -0.895 57.069 58.100 -0.227 0.000 1.020 198 Y CB 1.585 39.972 38.460 -0.122 0.000 1.282 198 Y HN 0.737 nan 8.280 nan 0.000 0.454 199 H N 3.653 122.474 119.070 -0.414 0.000 2.667 199 H HA 0.821 5.383 4.556 0.010 0.000 0.353 199 H C -1.187 173.798 175.328 -0.572 0.000 1.072 199 H CA -0.661 55.174 56.048 -0.356 0.000 1.214 199 H CB 1.889 31.561 29.762 -0.150 0.000 1.600 199 H HN 0.810 nan 8.280 nan 0.000 0.527 200 A N 2.801 125.435 122.820 -0.310 0.000 2.374 200 A HA 0.365 4.692 4.320 0.011 0.000 0.317 200 A C -0.337 177.207 177.584 -0.068 0.000 1.094 200 A CA -0.919 50.973 52.037 -0.242 0.000 0.765 200 A CB 1.458 20.344 19.000 -0.190 0.000 1.268 200 A HN 0.545 nan 8.150 nan 0.000 0.438 201 Q N 1.601 121.382 119.800 -0.031 0.000 2.281 201 Q HA 0.190 4.537 4.340 0.011 0.000 0.267 201 Q C -0.593 175.421 176.000 0.022 0.000 1.053 201 Q CA 0.691 56.498 55.803 0.005 0.000 0.905 201 Q CB 0.624 29.373 28.738 0.018 0.000 1.195 201 Q HN 0.686 nan 8.270 nan 0.000 0.398 202 Q N 1.945 121.761 119.800 0.025 0.000 2.342 202 Q HA 0.493 4.840 4.340 0.011 0.000 0.267 202 Q C -0.125 175.898 176.000 0.038 0.000 1.038 202 Q CA -0.694 55.132 55.803 0.039 0.000 0.832 202 Q CB 1.862 30.624 28.738 0.040 0.000 1.323 202 Q HN 0.476 nan 8.270 nan 0.000 0.448 203 L N 1.078 122.327 121.223 0.044 0.000 2.473 203 L HA -0.036 4.310 4.340 0.011 0.000 0.265 203 L C 0.816 177.709 176.870 0.038 0.000 1.243 203 L CA -0.108 54.755 54.840 0.039 0.000 0.822 203 L CB 0.236 42.318 42.059 0.039 0.000 1.101 203 L HN 0.689 nan 8.230 nan 0.000 0.507 204 D N 0.130 120.549 120.400 0.033 0.000 2.144 204 D HA -0.157 4.490 4.640 0.011 0.000 0.199 204 D C 1.643 177.965 176.300 0.037 0.000 0.984 204 D CA 1.264 55.282 54.000 0.031 0.000 0.834 204 D CB -0.219 40.596 40.800 0.025 0.000 0.955 204 D HN 0.623 nan 8.370 nan 0.000 0.465 205 N N -0.004 118.721 118.700 0.042 0.000 2.609 205 N HA -0.131 4.616 4.740 0.011 0.000 0.190 205 N C 0.487 176.042 175.510 0.074 0.000 1.157 205 N CA 1.280 54.362 53.050 0.054 0.000 0.918 205 N CB -0.083 38.435 38.487 0.052 0.000 0.978 205 N HN 0.089 nan 8.380 nan 0.000 0.448 206 S N -2.881 112.860 115.700 0.068 0.000 2.659 206 S HA -0.161 4.315 4.470 0.011 0.000 0.264 206 S C -0.005 174.657 174.600 0.103 0.000 1.310 206 S CA 0.081 58.325 58.200 0.074 0.000 1.262 206 S CB -2.471 60.768 63.200 0.066 0.000 1.548 206 S HN 0.272 nan 8.310 nan 0.000 0.657 207 I N 4.297 124.937 120.570 0.117 0.000 2.634 207 I HA 0.238 4.414 4.170 0.011 0.000 0.284 207 I C 0.593 176.779 176.117 0.115 0.000 1.124 207 I CA 0.376 61.762 61.300 0.143 0.000 1.417 207 I CB 0.231 38.302 38.000 0.119 0.000 1.396 207 I HN 0.537 nan 8.210 nan 0.000 0.571 208 D N 6.852 127.338 120.400 0.143 0.000 2.280 208 D HA 0.133 4.779 4.640 0.011 0.000 0.243 208 D C 0.793 177.160 176.300 0.111 0.000 1.129 208 D CA -0.495 53.585 54.000 0.133 0.000 0.848 208 D CB 1.917 42.845 40.800 0.213 0.000 1.107 208 D HN 0.390 nan 8.370 nan 0.000 0.471 209 L N 2.148 123.418 121.223 0.079 0.000 2.156 209 L HA -0.109 4.237 4.340 0.011 0.000 0.208 209 L C 0.290 177.207 176.870 0.079 0.000 1.095 209 L CA 0.998 55.876 54.840 0.064 0.000 0.770 209 L CB -0.472 41.619 42.059 0.053 0.000 0.914 209 L HN 0.623 nan 8.230 nan 0.000 0.439 210 N N -2.426 116.330 118.700 0.092 0.000 3.322 210 N HA 0.551 5.298 4.740 0.011 0.000 0.233 210 N C -0.775 174.779 175.510 0.075 0.000 1.399 210 N CA -0.227 52.890 53.050 0.112 0.000 0.894 210 N CB 0.905 39.447 38.487 0.092 0.000 1.440 210 N HN -0.082 nan 8.380 nan 0.000 0.503 211 G N -0.652 108.209 108.800 0.102 0.000 2.576 211 G HA2 0.545 4.512 3.960 0.011 0.000 0.290 211 G HA3 0.545 4.512 3.960 0.011 0.000 0.290 211 G C -2.315 172.652 174.900 0.113 0.000 1.442 211 G CA -0.742 44.287 45.100 -0.118 0.000 0.792 211 G HN 0.739 nan 8.290 nan 0.000 0.491 212 D N -1.060 119.372 120.400 0.053 0.000 2.780 212 D HA 0.653 5.299 4.640 0.011 0.000 0.242 212 D C 0.338 176.818 176.300 0.299 0.000 1.135 212 D CA -0.119 54.055 54.000 0.290 0.000 0.859 212 D CB 2.266 43.301 40.800 0.392 0.000 1.530 212 D HN 0.683 nan 8.370 nan 0.000 0.493 213 G N 0.346 109.368 108.800 0.369 0.000 2.949 213 G HA2 0.805 4.771 3.960 0.011 0.000 0.285 213 G HA3 0.805 4.771 3.960 0.011 0.000 0.285 213 G C -1.303 173.698 174.900 0.168 0.000 1.395 213 G CA -0.677 44.593 45.100 0.284 0.000 0.901 213 G HN 0.463 nan 8.290 nan 0.000 0.519 214 I N 0.096 120.640 120.570 -0.043 0.000 2.607 214 I HA 0.306 4.482 4.170 0.011 0.000 0.290 214 I C -0.767 175.045 176.117 -0.509 0.000 1.129 214 I CA -0.552 60.589 61.300 -0.265 0.000 1.042 214 I CB 2.482 40.212 38.000 -0.450 0.000 1.242 214 I HN 0.134 nan 8.210 nan 0.000 0.421 215 L N 5.684 126.698 121.223 -0.349 0.000 2.265 215 L HA 0.425 4.772 4.340 0.011 0.000 0.288 215 L C -0.977 175.641 176.870 -0.420 0.000 1.058 215 L CA -0.400 54.239 54.840 -0.335 0.000 0.809 215 L CB 0.269 42.283 42.059 -0.075 0.000 1.179 215 L HN 0.380 nan 8.230 nan 0.000 0.429 216 F N 2.912 122.776 119.950 -0.142 0.000 2.413 216 F HA 0.361 4.894 4.527 0.010 0.000 0.359 216 F C 0.194 175.786 175.800 -0.347 0.000 1.122 216 F CA -0.348 57.563 58.000 -0.148 0.000 1.160 216 F CB -0.045 38.897 39.000 -0.096 0.000 1.146 216 F HN 0.259 nan 8.300 nan 0.000 0.514 217 Y N 3.799 124.029 120.300 -0.116 0.000 2.458 217 Y HA 0.314 4.871 4.550 0.012 0.000 0.322 217 Y C -1.191 174.541 175.900 -0.281 0.000 1.259 217 Y CA -1.956 55.940 58.100 -0.340 0.000 1.302 217 Y CB 0.338 38.235 38.460 -0.938 0.000 1.314 217 Y HN 0.297 nan 8.280 nan 0.000 0.509 218 P HA -0.139 nan 4.420 nan 0.000 0.215 218 P C 0.281 177.559 177.300 -0.036 0.000 1.157 218 P CA 1.814 64.892 63.100 -0.037 0.000 0.868 218 P CB 0.356 32.054 31.700 -0.003 0.000 0.788 219 D N -3.011 117.337 120.400 -0.087 0.000 2.398 219 D HA 0.136 4.782 4.640 0.011 0.000 0.210 219 D C 0.272 176.676 176.300 0.173 0.000 1.094 219 D CA 0.312 54.354 54.000 0.070 0.000 0.839 219 D CB 0.380 41.300 40.800 0.199 0.000 0.963 219 D HN 0.310 nan 8.370 nan 0.000 0.506 220 Y N -1.030 119.328 120.300 0.097 0.000 2.814 220 Y HA 0.328 4.885 4.550 0.012 0.000 0.348 220 Y C -1.693 174.297 175.900 0.150 0.000 1.245 220 Y CA -1.537 56.607 58.100 0.074 0.000 1.086 220 Y CB 0.451 38.891 38.460 -0.033 0.000 1.373 220 Y HN -0.216 nan 8.280 nan 0.000 0.451 221 Q N 1.000 121.015 119.800 0.358 0.000 2.397 221 Q HA 0.833 5.180 4.340 0.011 0.000 0.275 221 Q C -2.091 174.043 176.000 0.223 0.000 1.090 221 Q CA -1.271 54.680 55.803 0.248 0.000 0.809 221 Q CB 3.223 32.062 28.738 0.169 0.000 1.362 221 Q HN 0.624 nan 8.270 nan 0.000 0.431 222 V N 1.956 121.955 119.914 0.142 0.000 2.448 222 V HA 0.241 4.367 4.120 0.011 0.000 0.295 222 V C -0.696 175.431 176.094 0.056 0.000 1.025 222 V CA -0.757 61.576 62.300 0.054 0.000 0.859 222 V CB 1.090 32.928 31.823 0.024 0.000 0.988 222 V HN 0.877 nan 8.190 nan 0.000 0.431 223 H N 5.852 124.933 119.070 0.018 0.000 2.580 223 H HA 0.521 5.083 4.556 0.010 0.000 0.322 223 H C -0.814 174.580 175.328 0.110 0.000 1.082 223 H CA -0.550 55.534 56.048 0.059 0.000 1.383 223 H CB 0.760 30.582 29.762 0.100 0.000 1.450 223 H HN 0.425 nan 8.280 nan 0.000 0.505 224 I N 5.594 125.980 120.570 -0.308 0.000 2.389 224 I HA 0.243 4.420 4.170 0.011 0.000 0.288 224 I C -0.148 175.793 176.117 -0.294 0.000 0.999 224 I CA -0.655 60.532 61.300 -0.189 0.000 1.129 224 I CB 1.130 39.135 38.000 0.008 0.000 1.288 224 I HN 0.636 nan 8.210 nan 0.000 0.444 225 K N 5.071 125.352 120.400 -0.200 0.000 2.244 225 K HA 0.829 5.155 4.320 0.011 0.000 0.260 225 K C -1.151 175.534 176.600 0.142 0.000 0.951 225 K CA -0.421 55.872 56.287 0.010 0.000 0.826 225 K CB 2.066 34.608 32.500 0.071 0.000 1.108 225 K HN 0.785 nan 8.250 nan 0.000 0.433 226 A N 2.491 125.430 122.820 0.199 0.000 2.449 226 A HA 0.847 5.173 4.320 0.011 0.000 0.302 226 A C -0.904 176.773 177.584 0.154 0.000 1.048 226 A CA -0.545 51.598 52.037 0.177 0.000 0.708 226 A CB 1.927 21.032 19.000 0.176 0.000 1.274 226 A HN 0.810 nan 8.150 nan 0.000 0.410 227 G N -0.063 108.787 108.800 0.082 0.000 2.673 227 G HA2 0.526 4.492 3.960 0.011 0.000 0.292 227 G HA3 0.526 4.492 3.960 0.011 0.000 0.292 227 G C -0.538 174.364 174.900 0.004 0.000 1.450 227 G CA -0.605 44.536 45.100 0.067 0.000 0.837 227 G HN 0.616 nan 8.290 nan 0.000 0.505 228 K N -0.473 119.931 120.400 0.006 0.000 2.464 228 K HA 0.101 4.428 4.320 0.011 0.000 0.206 228 K C 1.216 177.783 176.600 -0.054 0.000 1.186 228 K CA 0.099 56.356 56.287 -0.050 0.000 0.990 228 K CB 0.617 33.075 32.500 -0.070 0.000 1.003 228 K HN 0.410 nan 8.250 nan 0.000 0.562 229 N N 1.902 120.629 118.700 0.045 0.000 2.230 229 N HA 0.056 4.803 4.740 0.011 0.000 0.202 229 N C 0.239 175.941 175.510 0.319 0.000 1.119 229 N CA -0.191 52.960 53.050 0.167 0.000 0.851 229 N CB 0.163 38.725 38.487 0.126 0.000 0.990 229 N HN 0.301 nan 8.380 nan 0.000 0.497 230 I N -3.836 116.867 120.570 0.222 0.000 2.894 230 I HA 0.569 4.745 4.170 0.011 0.000 0.302 230 I C -1.502 174.703 176.117 0.148 0.000 1.188 230 I CA -0.757 60.644 61.300 0.167 0.000 1.014 230 I CB 2.388 40.454 38.000 0.109 0.000 1.242 230 I HN -0.337 nan 8.210 nan 0.000 0.430 231 T N 2.943 117.563 114.554 0.111 0.000 2.779 231 T HA 0.413 4.769 4.350 0.011 0.000 0.280 231 T C -0.432 174.317 174.700 0.082 0.000 0.987 231 T CA -0.369 61.789 62.100 0.097 0.000 0.966 231 T CB 1.295 70.212 68.868 0.081 0.000 0.933 231 T HN 0.659 nan 8.240 nan 0.000 0.442 232 S N 2.363 118.120 115.700 0.096 0.000 2.503 232 S HA 0.438 4.914 4.470 0.011 0.000 0.301 232 S C 0.267 174.923 174.600 0.094 0.000 1.087 232 S CA -0.758 57.501 58.200 0.098 0.000 1.042 232 S CB 0.573 63.846 63.200 0.121 0.000 1.043 232 S HN 0.711 nan 8.310 nan 0.000 0.489 233 N N 2.831 121.576 118.700 0.076 0.000 2.200 233 N HA 0.310 5.056 4.740 0.011 0.000 0.224 233 N C -0.668 174.877 175.510 0.058 0.000 1.179 233 N CA -0.194 52.892 53.050 0.061 0.000 0.877 233 N CB 0.313 38.826 38.487 0.043 0.000 1.072 233 N HN 0.440 nan 8.380 nan 0.000 0.519 234 L N 1.889 123.158 121.223 0.077 0.000 2.490 234 L HA 0.194 4.541 4.340 0.011 0.000 0.274 234 L C -1.864 175.047 176.870 0.069 0.000 1.201 234 L CA -1.309 53.581 54.840 0.083 0.000 0.869 234 L CB -0.042 42.088 42.059 0.119 0.000 1.123 234 L HN -0.121 nan 8.230 nan 0.000 0.484 235 P HA 0.091 nan 4.420 nan 0.000 0.274 235 P C -0.992 176.340 177.300 0.054 0.000 1.260 235 P CA -0.526 62.590 63.100 0.026 0.000 0.793 235 P CB 0.534 32.244 31.700 0.017 0.000 1.048 236 C N 0.520 119.831 119.300 0.018 0.000 2.329 236 C HA 0.417 4.884 4.460 0.011 0.000 0.329 236 C C 0.235 175.280 174.990 0.091 0.000 1.275 236 C CA -0.268 58.797 59.018 0.078 0.000 1.726 236 C CB -0.094 27.595 27.740 -0.085 0.000 2.291 236 C HN 0.498 nan 8.230 nan 0.000 0.514 237 E N 2.099 122.376 120.200 0.129 0.000 2.195 237 E HA 0.633 4.989 4.350 0.011 0.000 0.271 237 E C -1.036 175.449 176.600 -0.193 0.000 0.923 237 E CA -0.366 55.987 56.400 -0.079 0.000 0.790 237 E CB 1.787 31.382 29.700 -0.176 0.000 1.155 237 E HN 0.560 nan 8.360 nan 0.000 0.402 238 I N 2.600 123.052 120.570 -0.197 0.000 2.433 238 I HA 0.286 4.463 4.170 0.011 0.000 0.292 238 I C -1.023 174.888 176.117 -0.343 0.000 1.001 238 I CA -1.027 60.131 61.300 -0.237 0.000 1.119 238 I CB 0.806 38.894 38.000 0.146 0.000 1.289 238 I HN 0.408 nan 8.210 nan 0.000 0.438 239 Y N 3.493 123.837 120.300 0.074 0.000 2.320 239 Y HA 0.530 5.086 4.550 0.009 0.000 0.334 239 Y C 0.865 176.788 175.900 0.038 0.000 1.055 239 Y CA -0.891 57.248 58.100 0.066 0.000 1.143 239 Y CB 1.309 39.791 38.460 0.037 0.000 1.193 239 Y HN 0.549 nan 8.280 nan 0.000 0.477 240 T N -3.472 111.227 114.554 0.243 0.000 2.926 240 T HA 0.278 4.634 4.350 0.011 0.000 0.289 240 T C 1.021 175.841 174.700 0.201 0.000 1.054 240 T CA -0.302 61.900 62.100 0.171 0.000 1.015 240 T CB 1.326 70.317 68.868 0.205 0.000 1.167 240 T HN 0.656 nan 8.240 nan 0.000 0.526 241 T N -1.192 113.454 114.554 0.154 0.000 2.881 241 T HA -0.122 4.234 4.350 0.011 0.000 0.270 241 T C 1.200 176.076 174.700 0.294 0.000 1.068 241 T CA 1.543 63.757 62.100 0.189 0.000 1.131 241 T CB -0.588 68.353 68.868 0.121 0.000 0.871 241 T HN 0.836 nan 8.240 nan 0.000 0.479 242 D N 0.757 121.274 120.400 0.193 0.000 2.369 242 D HA 0.376 5.022 4.640 0.011 0.000 0.211 242 D C 1.030 177.145 176.300 -0.308 0.000 1.077 242 D CA 0.306 54.349 54.000 0.072 0.000 0.842 242 D CB 0.202 41.079 40.800 0.128 0.000 0.947 242 D HN 0.620 nan 8.370 nan 0.000 0.509 243 G N -0.919 107.773 108.800 -0.180 0.000 2.399 243 G HA2 0.306 4.273 3.960 0.011 0.000 0.256 243 G HA3 0.306 4.273 3.960 0.011 0.000 0.256 243 G C -1.508 173.327 174.900 -0.108 0.000 1.236 243 G CA -0.490 44.334 45.100 -0.459 0.000 0.914 243 G HN 0.070 nan 8.290 nan 0.000 0.482 244 T N 0.838 115.191 114.554 -0.335 0.000 2.841 244 T HA 0.551 4.908 4.350 0.011 0.000 0.285 244 T C -1.020 173.604 174.700 -0.126 0.000 0.991 244 T CA -0.291 61.763 62.100 -0.077 0.000 0.966 244 T CB 1.729 70.607 68.868 0.017 0.000 0.962 244 T HN 0.687 nan 8.240 nan 0.000 0.438 245 L N 3.778 125.087 121.223 0.143 0.000 2.276 245 L HA 0.583 4.929 4.340 0.011 0.000 0.286 245 L C -0.228 176.663 176.870 0.036 0.000 1.061 245 L CA 0.274 55.242 54.840 0.212 0.000 0.807 245 L CB 0.873 43.121 42.059 0.314 0.000 1.177 245 L HN 0.610 nan 8.230 nan 0.000 0.429 246 T N 6.783 121.329 114.554 -0.013 0.000 2.791 246 T HA 0.562 4.919 4.350 0.011 0.000 0.288 246 T C -0.315 174.343 174.700 -0.069 0.000 0.999 246 T CA -0.312 61.767 62.100 -0.035 0.000 0.952 246 T CB 0.480 69.326 68.868 -0.036 0.000 0.938 246 T HN 0.438 nan 8.240 nan 0.000 0.444 247 L N 3.890 125.065 121.223 -0.080 0.000 2.309 247 L HA 0.484 4.830 4.340 0.011 0.000 0.282 247 L C 1.955 178.751 176.870 -0.124 0.000 1.036 247 L CA -1.097 53.659 54.840 -0.140 0.000 0.806 247 L CB 0.847 42.781 42.059 -0.209 0.000 1.220 247 L HN 0.582 nan 8.230 nan 0.000 0.429 248 N N 1.161 119.779 118.700 -0.136 0.000 2.149 248 N HA -0.114 4.632 4.740 0.011 0.000 0.188 248 N C 0.460 175.902 175.510 -0.114 0.000 1.019 248 N CA 1.618 54.603 53.050 -0.110 0.000 0.857 248 N CB -0.100 38.318 38.487 -0.114 0.000 0.997 248 N HN 0.860 nan 8.380 nan 0.000 0.426 249 T N -2.888 111.565 114.554 -0.168 0.000 2.731 249 T HA 0.490 4.846 4.350 0.011 0.000 0.300 249 T C 0.210 174.747 174.700 -0.272 0.000 1.283 249 T CA -0.587 61.393 62.100 -0.200 0.000 1.005 249 T CB 0.777 69.511 68.868 -0.225 0.000 1.420 249 T HN 0.046 nan 8.240 nan 0.000 0.503 250 I N -1.113 119.277 120.570 -0.301 0.000 3.889 250 I HA 0.511 4.687 4.170 0.011 0.000 0.332 250 I C -0.236 175.828 176.117 -0.088 0.000 1.493 250 I CA -0.758 60.395 61.300 -0.245 0.000 1.158 250 I CB -0.935 36.884 38.000 -0.301 0.000 1.117 250 I HN 0.753 nan 8.210 nan 0.000 0.411 251 E N -1.077 119.005 120.200 -0.196 0.000 2.290 251 E HA 0.416 4.772 4.350 0.011 0.000 0.274 251 E C -0.204 176.373 176.600 -0.039 0.000 0.889 251 E CA -1.050 55.294 56.400 -0.094 0.000 0.760 251 E CB 0.464 29.957 29.700 -0.346 0.000 1.206 251 E HN 0.257 nan 8.360 nan 0.000 0.419 252 H N 1.665 120.687 119.070 -0.081 0.000 2.604 252 H HA -0.185 4.378 4.556 0.011 0.000 0.321 252 H C -0.913 174.334 175.328 -0.136 0.000 1.132 252 H CA 0.141 56.138 56.048 -0.084 0.000 1.129 252 H CB -1.154 28.564 29.762 -0.074 0.000 1.526 252 H HN 0.691 nan 8.280 nan 0.000 0.415 253 I N 1.162 121.610 120.570 -0.203 0.000 2.710 253 I HA -0.042 4.134 4.170 0.011 0.000 0.286 253 I C 1.882 177.820 176.117 -0.299 0.000 1.181 253 I CA 0.651 61.781 61.300 -0.283 0.000 1.430 253 I CB 0.760 38.531 38.000 -0.381 0.000 1.367 253 I HN 0.486 nan 8.210 nan 0.000 0.577 254 R N 3.372 123.712 120.500 -0.266 0.000 2.257 254 R HA 0.130 4.476 4.340 0.011 0.000 0.195 254 R C -0.252 175.934 176.300 -0.190 0.000 0.921 254 R CA 0.523 56.479 56.100 -0.240 0.000 1.069 254 R CB 0.612 30.777 30.300 -0.225 0.000 1.115 254 R HN 0.797 nan 8.270 nan 0.000 0.571 255 S N -0.424 115.166 115.700 -0.183 0.000 2.603 255 S HA 0.650 5.127 4.470 0.011 0.000 0.274 255 S C -1.092 173.406 174.600 -0.170 0.000 1.168 255 S CA -0.887 57.217 58.200 -0.161 0.000 0.963 255 S CB 1.965 65.089 63.200 -0.126 0.000 1.078 255 S HN 0.214 nan 8.310 nan 0.000 0.477 256 A N 2.828 125.537 122.820 -0.185 0.000 2.287 256 A HA 0.801 5.127 4.320 0.011 0.000 0.317 256 A C -0.487 176.989 177.584 -0.179 0.000 1.220 256 A CA -0.727 51.199 52.037 -0.186 0.000 0.835 256 A CB 0.266 19.130 19.000 -0.227 0.000 1.180 256 A HN 1.469 nan 8.150 nan 0.000 0.500 257 I N 1.867 122.359 120.570 -0.130 0.000 2.436 257 I HA 0.709 4.885 4.170 0.011 0.000 0.289 257 I C -1.425 174.664 176.117 -0.047 0.000 1.010 257 I CA -0.801 60.438 61.300 -0.101 0.000 1.098 257 I CB 1.122 39.075 38.000 -0.080 0.000 1.266 257 I HN 0.502 nan 8.210 nan 0.000 0.434 258 F N 6.827 126.664 119.950 -0.188 0.000 2.415 258 F HA 0.669 5.201 4.527 0.008 0.000 0.348 258 F C -0.136 175.658 175.800 -0.010 0.000 1.119 258 F CA -0.117 57.834 58.000 -0.082 0.000 1.069 258 F CB 1.164 40.144 39.000 -0.033 0.000 1.124 258 F HN 0.643 nan 8.300 nan 0.000 0.472 259 T N 4.793 118.849 114.554 -0.829 0.000 2.840 259 T HA 0.380 4.736 4.350 0.011 0.000 0.287 259 T C -0.774 173.427 174.700 -0.833 0.000 0.991 259 T CA -0.885 60.846 62.100 -0.615 0.000 0.964 259 T CB 0.394 69.097 68.868 -0.275 0.000 0.954 259 T HN 0.702 nan 8.240 nan 0.000 0.438 260 D N 2.687 122.767 120.400 -0.533 0.000 2.398 260 D HA 0.135 4.781 4.640 0.011 0.000 0.247 260 D C 1.092 177.247 176.300 -0.243 0.000 1.227 260 D CA -0.327 53.449 54.000 -0.374 0.000 0.980 260 D CB 0.376 41.151 40.800 -0.043 0.000 1.106 260 D HN 0.618 nan 8.370 nan 0.000 0.493 261 H N -0.892 118.167 119.070 -0.019 0.000 2.561 261 H HA -0.018 4.542 4.556 0.007 0.000 0.278 261 H C 0.728 176.053 175.328 -0.004 0.000 1.014 261 H CA 0.688 56.730 56.048 -0.010 0.000 1.211 261 H CB 0.124 29.893 29.762 0.011 0.000 1.365 261 H HN 0.385 nan 8.280 nan 0.000 0.594 262 Q N -0.590 119.258 119.800 0.079 0.000 2.319 262 Q HA 0.182 4.529 4.340 0.011 0.000 0.202 262 Q C 1.640 177.656 176.000 0.027 0.000 0.896 262 Q CA 0.513 56.350 55.803 0.056 0.000 0.942 262 Q CB 0.615 29.385 28.738 0.053 0.000 1.083 262 Q HN 0.622 nan 8.270 nan 0.000 0.510 263 G N 0.087 108.889 108.800 0.004 0.000 2.284 263 G HA2 -0.292 3.674 3.960 0.011 0.000 0.247 263 G HA3 -0.292 3.674 3.960 0.011 0.000 0.247 263 G C 0.142 175.032 174.900 -0.017 0.000 1.012 263 G CA 0.003 45.096 45.100 -0.012 0.000 0.618 263 G HN 0.358 nan 8.290 nan 0.000 0.521 264 N N 1.874 120.574 118.700 0.000 0.000 2.292 264 N HA 0.137 4.884 4.740 0.011 0.000 0.258 264 N C 0.333 175.852 175.510 0.014 0.000 1.261 264 N CA 0.947 54.007 53.050 0.017 0.000 0.845 264 N CB 0.282 38.796 38.487 0.046 0.000 1.064 264 N HN 0.664 nan 8.380 nan 0.000 0.471 265 Q N 0.668 120.484 119.800 0.026 0.000 2.345 265 Q HA 0.655 5.002 4.340 0.011 0.000 0.268 265 Q C -0.940 175.100 176.000 0.067 0.000 1.054 265 Q CA -0.882 54.935 55.803 0.023 0.000 0.835 265 Q CB 2.477 31.210 28.738 -0.008 0.000 1.339 265 Q HN 0.247 nan 8.270 nan 0.000 0.447 266 V N 1.825 121.794 119.914 0.091 0.000 2.686 266 V HA 0.234 4.361 4.120 0.011 0.000 0.306 266 V C -0.980 175.104 176.094 -0.017 0.000 1.065 266 V CA -0.776 61.574 62.300 0.083 0.000 0.894 266 V CB 2.075 34.020 31.823 0.204 0.000 1.004 266 V HN 0.702 nan 8.190 nan 0.000 0.424 267 Q N 3.034 122.806 119.800 -0.047 0.000 2.331 267 Q HA 0.591 4.937 4.340 0.011 0.000 0.257 267 Q C -1.135 174.781 176.000 -0.140 0.000 0.957 267 Q CA -0.616 55.129 55.803 -0.096 0.000 0.923 267 Q CB 1.306 30.003 28.738 -0.068 0.000 1.212 267 Q HN 0.597 nan 8.270 nan 0.000 0.443 268 L N 6.634 127.721 121.223 -0.227 0.000 2.416 268 L HA 0.268 4.614 4.340 0.011 0.000 0.272 268 L C -1.895 174.887 176.870 -0.147 0.000 1.161 268 L CA -1.484 53.222 54.840 -0.223 0.000 0.845 268 L CB 0.049 41.913 42.059 -0.325 0.000 1.119 268 L HN 0.579 nan 8.230 nan 0.000 0.464 269 P HA 0.169 nan 4.420 nan 0.000 0.260 269 P C -0.680 176.560 177.300 -0.100 0.000 1.651 269 P CA -0.158 62.889 63.100 -0.088 0.000 1.139 269 P CB -0.022 31.642 31.700 -0.060 0.000 1.756 270 I N 2.947 123.445 120.570 -0.121 0.000 2.365 270 I HA 0.233 4.410 4.170 0.011 0.000 0.291 270 I C 0.879 176.925 176.117 -0.119 0.000 1.004 270 I CA -0.128 61.091 61.300 -0.135 0.000 1.311 270 I CB 1.278 39.174 38.000 -0.173 0.000 1.401 270 I HN 0.257 nan 8.210 nan 0.000 0.491 271 Q N 5.713 125.448 119.800 -0.109 0.000 2.788 271 Q HA 0.144 4.490 4.340 0.011 0.000 0.261 271 Q C -0.294 175.647 176.000 -0.097 0.000 1.029 271 Q CA -0.582 55.166 55.803 -0.093 0.000 0.848 271 Q CB 1.056 29.754 28.738 -0.067 0.000 1.185 271 Q HN 0.634 nan 8.270 nan 0.000 0.482 272 Q N 0.954 120.669 119.800 -0.142 0.000 2.757 272 Q HA 0.006 4.352 4.340 0.011 0.000 0.366 272 Q C -0.638 175.326 176.000 -0.060 0.000 1.083 272 Q CA 0.301 55.995 55.803 -0.181 0.000 1.146 272 Q CB 0.545 29.103 28.738 -0.300 0.000 1.060 272 Q HN 0.573 nan 8.270 nan 0.000 0.416 273 A N 5.894 128.736 122.820 0.037 0.000 2.351 273 A HA 0.291 4.617 4.320 0.011 0.000 0.257 273 A C -1.686 175.988 177.584 0.150 0.000 1.087 273 A CA -1.238 50.849 52.037 0.084 0.000 0.798 273 A CB 0.033 19.088 19.000 0.091 0.000 1.033 273 A HN 0.828 nan 8.150 nan 0.000 0.488 274 P HA -0.162 nan 4.420 nan 0.000 0.213 274 P C 0.335 177.707 177.300 0.120 0.000 1.176 274 P CA 1.601 64.758 63.100 0.095 0.000 0.919 274 P CB -0.095 31.641 31.700 0.060 0.000 0.791 275 H N -1.303 117.761 119.070 -0.009 0.000 2.467 275 H HA 0.311 4.873 4.556 0.011 0.000 0.331 275 H C 0.496 175.761 175.328 -0.105 0.000 1.120 275 H CA -0.570 55.430 56.048 -0.081 0.000 1.270 275 H CB 0.712 30.374 29.762 -0.166 0.000 1.466 275 H HN -0.029 nan 8.280 nan 0.000 0.504 279 E N 1.914 122.063 120.200 -0.085 0.000 2.107 279 E HA -0.092 4.264 4.350 0.011 0.000 0.191 279 E C 2.107 178.551 176.600 -0.260 0.000 0.982 279 E CA 1.528 57.863 56.400 -0.109 0.000 0.809 279 E CB -0.004 29.678 29.700 -0.031 0.000 0.756 279 E HN 0.767 nan 8.360 nan 0.000 0.459 280 E N 0.534 120.516 120.200 -0.363 0.000 2.072 280 E HA -0.136 4.220 4.350 0.011 0.000 0.190 280 E C 2.109 178.089 176.600 -1.033 0.000 0.982 280 E CA 1.094 56.943 56.400 -0.917 0.000 0.803 280 E CB -0.304 28.979 29.700 -0.696 0.000 0.755 280 E HN 0.010 nan 8.360 nan 0.000 0.453 281 V N 1.846 121.488 119.914 -0.454 0.000 2.287 281 V HA -0.315 3.811 4.120 0.011 0.000 0.248 281 V C 2.624 178.674 176.094 -0.073 0.000 1.053 281 V CA 2.088 64.272 62.300 -0.194 0.000 1.027 281 V CB -0.762 30.883 31.823 -0.297 0.000 0.646 281 V HN 0.522 nan 8.190 nan 0.000 0.447 282 A N -0.207 122.527 122.820 -0.143 0.000 1.877 282 A HA -0.136 4.191 4.320 0.011 0.000 0.216 282 A C 2.464 180.005 177.584 -0.072 0.000 1.186 282 A CA 2.153 54.148 52.037 -0.070 0.000 0.620 282 A CB -0.966 17.983 19.000 -0.085 0.000 0.822 282 A HN 0.605 nan 8.150 nan 0.000 0.443 283 A N -0.839 121.841 122.820 -0.233 0.000 1.927 283 A HA -0.123 4.203 4.320 0.011 0.000 0.220 283 A C 1.923 179.472 177.584 -0.059 0.000 1.185 283 A CA 2.027 53.960 52.037 -0.174 0.000 0.639 283 A CB -0.795 17.878 19.000 -0.545 0.000 0.820 283 A HN 0.487 nan 8.150 nan 0.000 0.451 284 F N -0.320 119.529 119.950 -0.168 0.000 2.187 284 F HA 0.137 4.671 4.527 0.011 0.000 0.295 284 F C 2.828 178.597 175.800 -0.052 0.000 1.091 284 F CA 0.066 57.911 58.000 -0.258 0.000 1.308 284 F CB -1.287 37.584 39.000 -0.215 0.000 1.030 284 F HN 0.259 nan 8.300 nan 0.000 0.487 285 A N -0.432 122.508 122.820 0.200 0.000 1.873 285 A HA -0.236 4.090 4.320 0.011 0.000 0.218 285 A C 1.387 178.976 177.584 0.009 0.000 1.193 285 A CA 1.710 53.736 52.037 -0.018 0.000 0.629 285 A CB -1.460 17.462 19.000 -0.130 0.000 0.826 285 A HN 0.459 nan 8.150 nan 0.000 0.447 289 Q N 2.273 122.010 119.800 -0.105 0.000 2.297 289 Q HA 0.051 4.398 4.340 0.011 0.000 0.204 289 Q C 0.319 176.262 176.000 -0.095 0.000 0.962 289 Q CA 1.401 57.166 55.803 -0.064 0.000 0.879 289 Q CB 0.355 29.071 28.738 -0.037 0.000 0.947 289 Q HN 0.477 nan 8.270 nan 0.000 0.462 290 Q N 1.027 120.697 119.800 -0.216 0.000 3.244 290 Q HA 0.352 4.699 4.340 0.011 0.000 0.249 290 Q C -2.438 173.395 176.000 -0.278 0.000 0.951 290 Q CA -1.760 53.897 55.803 -0.244 0.000 0.740 290 Q CB 1.361 29.908 28.738 -0.319 0.000 1.334 290 Q HN 0.150 nan 8.270 nan 0.000 0.448 291 P HA 0.005 nan 4.420 nan 0.000 0.265 291 P C -0.581 176.668 177.300 -0.086 0.000 1.193 291 P CA 0.384 63.423 63.100 -0.101 0.000 0.765 291 P CB 0.518 32.266 31.700 0.079 0.000 0.823 292 D N 2.434 122.774 120.400 -0.101 0.000 2.330 292 D HA 0.126 4.773 4.640 0.011 0.000 0.249 292 D C 0.707 176.996 176.300 -0.018 0.000 1.306 292 D CA -0.279 53.682 54.000 -0.065 0.000 0.956 292 D CB 0.291 41.031 40.800 -0.100 0.000 1.261 292 D HN 0.087 nan 8.370 nan 0.000 0.544 293 L N 2.058 123.322 121.223 0.069 0.000 2.109 293 L HA -0.014 4.332 4.340 0.011 0.000 0.207 293 L C 1.719 178.670 176.870 0.135 0.000 1.086 293 L CA 0.741 55.687 54.840 0.176 0.000 0.760 293 L CB -0.377 41.790 42.059 0.180 0.000 0.910 293 L HN 0.318 nan 8.230 nan 0.000 0.437 294 N N 0.223 118.961 118.700 0.064 0.000 2.223 294 N HA -0.208 4.538 4.740 0.011 0.000 0.185 294 N C 1.754 177.278 175.510 0.023 0.000 1.016 294 N CA 0.763 53.840 53.050 0.045 0.000 0.863 294 N CB -0.070 38.435 38.487 0.031 0.000 0.983 294 N HN 0.142 nan 8.380 nan 0.000 0.429 295 L N -0.006 121.195 121.223 -0.037 0.000 2.044 295 L HA -0.117 4.230 4.340 0.011 0.000 0.205 295 L C 2.002 178.664 176.870 -0.346 0.000 1.075 295 L CA 1.496 56.233 54.840 -0.172 0.000 0.747 295 L CB -0.955 40.949 42.059 -0.258 0.000 0.903 295 L HN 0.165 nan 8.230 nan 0.000 0.435 296 Y N 0.646 120.705 120.300 -0.401 0.000 2.081 296 Y HA -0.313 4.243 4.550 0.011 0.000 0.280 296 Y C 2.480 178.467 175.900 0.144 0.000 1.163 296 Y CA 2.272 60.272 58.100 -0.166 0.000 1.135 296 Y CB -0.538 37.974 38.460 0.086 0.000 0.970 296 Y HN 0.406 nan 8.280 nan 0.000 0.498 297 Q N -1.116 118.684 119.800 -0.000 0.000 2.291 297 Q HA -0.122 4.225 4.340 0.011 0.000 0.205 297 Q C 2.058 178.162 176.000 0.173 0.000 0.970 297 Q CA 1.729 57.536 55.803 0.007 0.000 0.876 297 Q CB -0.622 28.145 28.738 0.048 0.000 0.935 297 Q HN 0.493 nan 8.270 nan 0.000 0.455 298 T N 0.113 114.783 114.554 0.193 0.000 2.951 298 T HA -0.084 4.272 4.350 0.011 0.000 0.268 298 T C 1.156 176.212 174.700 0.594 0.000 1.073 298 T CA 0.597 62.902 62.100 0.343 0.000 1.134 298 T CB -0.104 68.938 68.868 0.290 0.000 0.884 298 T HN 0.355 nan 8.240 nan 0.000 0.479 299 W N 1.353 122.868 121.300 0.359 0.000 2.409 299 W HA 0.240 4.906 4.660 0.010 0.000 0.299 299 W C 1.979 178.698 176.519 0.334 0.000 1.203 299 W CA -0.346 57.234 57.345 0.391 0.000 1.298 299 W CB -1.378 28.427 29.460 0.575 0.000 1.127 299 W HN 0.243 nan 8.180 nan 0.000 0.528 300 L N -1.143 120.376 121.223 0.493 0.000 2.027 300 L HA -0.265 4.082 4.340 0.011 0.000 0.206 300 L C 2.440 179.616 176.870 0.511 0.000 1.074 300 L CA 1.640 56.756 54.840 0.460 0.000 0.745 300 L CB -1.189 40.917 42.059 0.079 0.000 0.898 300 L HN -0.066 nan 8.230 nan 0.000 0.433 301 Y N 1.235 121.720 120.300 0.307 0.000 2.128 301 Y HA -0.314 4.242 4.550 0.010 0.000 0.284 301 Y C 2.365 178.396 175.900 0.219 0.000 1.154 301 Y CA 1.965 60.228 58.100 0.271 0.000 1.149 301 Y CB -0.123 38.460 38.460 0.204 0.000 0.976 301 Y HN 0.240 nan 8.280 nan 0.000 0.505 302 D N -0.327 120.236 120.400 0.271 0.000 2.123 302 D HA -0.130 4.516 4.640 0.011 0.000 0.200 302 D C 2.320 178.472 176.300 -0.246 0.000 0.976 302 D CA 1.332 55.363 54.000 0.052 0.000 0.831 302 D CB -0.727 40.138 40.800 0.108 0.000 0.974 302 D HN 0.432 nan 8.370 nan 0.000 0.469 303 A N 0.957 123.649 122.820 -0.212 0.000 1.892 303 A HA -0.145 4.181 4.320 0.011 0.000 0.218 303 A C 2.393 179.608 177.584 -0.615 0.000 1.188 303 A CA 2.450 54.170 52.037 -0.529 0.000 0.631 303 A CB -1.271 17.355 19.000 -0.624 0.000 0.822 303 A HN 0.321 nan 8.150 nan 0.000 0.447 304 G N -0.873 107.742 108.800 -0.308 0.000 2.418 304 G HA2 -0.158 3.809 3.960 0.011 0.000 0.217 304 G HA3 -0.158 3.809 3.960 0.011 0.000 0.217 304 G C 1.826 176.608 174.900 -0.196 0.000 1.158 304 G CA 1.389 46.365 45.100 -0.206 0.000 0.771 304 G HN 0.523 nan 8.290 nan 0.000 0.545 305 S N 0.189 115.735 115.700 -0.256 0.000 2.359 305 S HA -0.136 4.340 4.470 0.011 0.000 0.224 305 S C 2.480 176.910 174.600 -0.283 0.000 1.035 305 S CA 1.256 59.330 58.200 -0.209 0.000 1.018 305 S CB -0.448 62.672 63.200 -0.134 0.000 0.876 305 S HN 0.177 nan 8.310 nan 0.000 0.448 306 V N 2.050 121.665 119.914 -0.499 0.000 2.332 306 V HA -0.209 3.917 4.120 0.011 0.000 0.248 306 V C 2.253 177.986 176.094 -0.602 0.000 1.055 306 V CA 1.757 63.649 62.300 -0.680 0.000 1.038 306 V CB -0.757 30.316 31.823 -1.250 0.000 0.651 306 V HN 0.570 nan 8.190 nan 0.000 0.450 307 H N -0.345 118.495 119.070 -0.383 0.000 2.436 307 H HA -0.004 4.559 4.556 0.011 0.000 0.294 307 H C 2.344 177.580 175.328 -0.154 0.000 1.048 307 H CA 1.198 57.072 56.048 -0.289 0.000 1.353 307 H CB 0.051 29.584 29.762 -0.383 0.000 1.414 307 H HN 0.537 nan 8.280 nan 0.000 0.536 308 E N 0.620 120.799 120.200 -0.036 0.000 2.160 308 E HA -0.123 4.234 4.350 0.011 0.000 0.195 308 E C 2.137 178.747 176.600 0.017 0.000 0.991 308 E CA 0.721 57.148 56.400 0.045 0.000 0.810 308 E CB 0.069 29.803 29.700 0.057 0.000 0.742 308 E HN 0.339 nan 8.360 nan 0.000 0.466 309 L N -0.037 121.142 121.223 -0.073 0.000 2.049 309 L HA -0.114 4.232 4.340 0.011 0.000 0.203 309 L C 2.315 179.135 176.870 -0.084 0.000 1.074 309 L CA 0.546 55.333 54.840 -0.088 0.000 0.749 309 L CB -0.404 41.576 42.059 -0.132 0.000 0.907 309 L HN 0.139 nan 8.230 nan 0.000 0.439 310 L N -0.996 120.166 121.223 -0.102 0.000 2.054 310 L HA -0.341 4.006 4.340 0.011 0.000 0.220 310 L C 2.687 179.560 176.870 0.005 0.000 1.081 310 L CA 1.763 56.562 54.840 -0.068 0.000 0.780 310 L CB -0.752 41.300 42.059 -0.012 0.000 0.893 310 L HN 0.250 nan 8.230 nan 0.000 0.438 311 Y N 0.546 120.790 120.300 -0.092 0.000 2.220 311 Y HA -0.089 4.467 4.550 0.011 0.000 0.291 311 Y C 1.873 177.724 175.900 -0.082 0.000 1.129 311 Y CA 0.588 58.633 58.100 -0.091 0.000 1.161 311 Y CB -0.493 37.927 38.460 -0.065 0.000 0.997 311 Y HN 0.047 nan 8.280 nan 0.000 0.522 315 Q N 1.324 120.975 119.800 -0.249 0.000 2.084 315 Q HA -0.117 4.230 4.340 0.011 0.000 0.202 315 Q C 1.817 177.731 176.000 -0.143 0.000 0.978 315 Q CA 2.429 58.087 55.803 -0.242 0.000 0.844 315 Q CB -0.304 28.216 28.738 -0.363 0.000 0.898 315 Q HN 0.451 nan 8.270 nan 0.000 0.426 316 T N -0.730 113.750 114.554 -0.123 0.000 2.788 316 T HA -0.069 4.287 4.350 0.011 0.000 0.268 316 T C 1.939 176.577 174.700 -0.103 0.000 1.044 316 T CA 1.162 63.198 62.100 -0.107 0.000 1.139 316 T CB -0.242 68.540 68.868 -0.143 0.000 0.867 316 T HN 0.287 nan 8.240 nan 0.000 0.454 317 A N 0.988 123.767 122.820 -0.069 0.000 2.208 317 A HA 0.553 4.879 4.320 0.011 0.000 0.209 317 A C 1.982 179.563 177.584 -0.005 0.000 1.161 317 A CA 0.619 52.636 52.037 -0.032 0.000 0.782 317 A CB -1.121 17.901 19.000 0.038 0.000 0.816 317 A HN 1.451 nan 8.150 nan 0.000 0.477 318 G N -0.494 108.289 108.800 -0.029 0.000 2.246 318 G HA2 -0.231 3.735 3.960 0.011 0.000 0.273 318 G HA3 -0.231 3.735 3.960 0.011 0.000 0.273 318 G C -0.033 174.856 174.900 -0.018 0.000 1.055 318 G CA 0.353 45.436 45.100 -0.028 0.000 0.851 318 G HN 0.488 nan 8.290 nan 0.000 0.500 319 I N 0.526 121.075 120.570 -0.035 0.000 2.281 319 I HA 0.341 4.517 4.170 0.011 0.000 0.293 319 I C 0.916 176.940 176.117 -0.154 0.000 1.085 319 I CA -0.350 60.932 61.300 -0.030 0.000 1.257 319 I CB 0.651 38.657 38.000 0.011 0.000 1.430 319 I HN 0.096 nan 8.210 nan 0.000 0.489 320 R N 4.975 125.438 120.500 -0.062 0.000 2.393 320 R HA 0.534 4.880 4.340 0.011 0.000 0.310 320 R C -0.754 175.615 176.300 0.115 0.000 0.968 320 R CA -0.605 55.456 56.100 -0.065 0.000 0.867 320 R CB 1.237 31.539 30.300 0.003 0.000 1.124 320 R HN 0.229 nan 8.270 nan 0.000 0.450 321 F N 1.069 121.043 119.950 0.039 0.000 2.375 321 F HA 0.276 4.810 4.527 0.011 0.000 0.313 321 F C 1.589 177.400 175.800 0.019 0.000 1.176 321 F CA -0.940 57.076 58.000 0.026 0.000 1.142 321 F CB 0.083 39.095 39.000 0.021 0.000 1.275 321 F HN 0.556 nan 8.300 nan 0.000 0.544 322 E N 0.000 120.323 120.200 0.205 0.000 2.725 322 E HA 0.000 4.356 4.350 0.011 0.000 0.291 322 E CA 0.000 56.463 56.400 0.105 0.000 0.976 322 E CB 0.000 29.730 29.700 0.050 0.000 0.812 322 E HN 0.000 nan 8.360 nan 0.000 0.440