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 3bs0_1_B DATA FIRST_RESID 5 DATA SEQUENCE DLEGYGAISR AMGGTSSSYY TGNAALISNP ATLSFAPDGN QFELGLDVVT DATA SEQUENCE TDIKVHDSHG AEAKSSTXXX XXGPYVGPQL SYVAQLDDWR FGAGLFVSSG DATA SEQUENCE LGTEYGSKSF LSQTENGIQT SFDNSSRLIV LRAPIGFSYQ ATSKLTFGAS DATA SEQUENCE VDLVWTSLNL ELLLPSSQVG ALTAQGNLSG GLVPSLAGFV GTGGAAHFSL DATA SEQUENCE SRNSTAGGAV DAVGWGGRLG LTYKLTDNTV LGAMYNFKTS VGDLEGKATL DATA SEQUENCE SAISGDGAVL PLDGDIRVKN FEMPASLTLG LAHQFNERWV VAADIKRAYW DATA SEQUENCE GDVMDXMNVA FISQLGGIDV ALPHRYQDIT VASIGTAYKY NNDLTLRAGY DATA SEQUENCE SYAQXXXXXX LILPVIPAYL KRHVTFGGEY DFDKDSRINL AISFGLRERV DATA SEQUENCE QTXXXXXXTE MLRQSHSQIN AVVSYSKNFH HH 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.156 176.300 -0.239 0.000 2.045 5 D CA 0.000 53.949 54.000 -0.085 0.000 0.868 5 D CB 0.000 40.758 40.800 -0.071 0.000 0.688 6 L N 1.352 122.436 121.223 -0.232 0.000 4.236 6 L HA -0.065 4.275 4.340 0.000 0.000 0.510 6 L C -0.380 176.290 176.870 -0.332 0.000 0.886 6 L CA 2.084 56.765 54.840 -0.265 0.000 0.630 6 L CB -0.466 41.440 42.059 -0.255 0.000 0.951 6 L HN 0.632 nan 8.230 nan 0.000 0.983 7 E N 1.739 121.730 120.200 -0.349 0.000 4.233 7 E HA 0.040 4.390 4.350 0.000 0.000 0.422 7 E C 0.781 177.143 176.600 -0.397 0.000 0.504 7 E CA 0.221 56.409 56.400 -0.353 0.000 1.520 7 E CB -1.282 28.195 29.700 -0.372 0.000 2.019 7 E HN 1.530 nan 8.360 nan 0.000 0.262 8 G N 0.222 108.691 108.800 -0.551 0.000 2.740 8 G HA2 -0.295 3.666 3.960 0.000 0.000 0.250 8 G HA3 -0.295 3.666 3.960 0.000 0.000 0.250 8 G C -0.662 173.630 174.900 -1.014 0.000 1.358 8 G CA 0.225 44.895 45.100 -0.717 0.000 0.897 8 G HN 0.137 nan 8.290 nan 0.000 0.567 9 Y N 0.199 120.403 120.300 -0.161 0.000 2.376 9 Y HA 0.592 5.142 4.550 0.000 0.000 0.340 9 Y C 0.842 176.656 175.900 -0.143 0.000 0.965 9 Y CA 0.283 58.286 58.100 -0.161 0.000 1.078 9 Y CB 1.947 40.243 38.460 -0.274 0.000 1.193 9 Y HN 2.043 nan 8.280 nan 0.000 0.452 10 G N 0.369 109.209 108.800 0.067 0.000 2.539 10 G HA2 0.185 4.145 3.960 0.000 0.000 0.686 10 G HA3 0.185 4.145 3.960 0.000 0.000 0.686 10 G C 0.274 175.184 174.900 0.018 0.000 1.258 10 G CA -0.384 44.738 45.100 0.036 0.000 0.846 10 G HN 0.982 nan 8.290 nan 0.000 0.647 11 A N 0.139 122.978 122.820 0.032 0.000 1.930 11 A HA 0.166 4.486 4.320 0.000 0.000 0.217 11 A C 2.412 180.025 177.584 0.047 0.000 1.175 11 A CA 2.499 54.563 52.037 0.044 0.000 0.627 11 A CB -0.287 18.748 19.000 0.059 0.000 0.815 11 A HN 1.810 nan 8.150 nan 0.000 0.443 12 I N -1.821 118.768 120.570 0.032 0.000 2.480 12 I HA -0.062 4.108 4.170 0.000 0.000 0.251 12 I C 2.337 178.504 176.117 0.083 0.000 1.124 12 I CA 1.635 62.978 61.300 0.071 0.000 1.444 12 I CB -0.040 38.010 38.000 0.084 0.000 1.098 12 I HN 0.224 nan 8.210 nan 0.000 0.428 13 S N 0.692 116.390 115.700 -0.003 0.000 2.423 13 S HA -0.192 4.278 4.470 0.000 0.000 0.231 13 S C 2.243 176.833 174.600 -0.017 0.000 1.014 13 S CA 1.471 59.651 58.200 -0.034 0.000 0.965 13 S CB -0.393 62.717 63.200 -0.150 0.000 0.785 13 S HN 0.571 nan 8.310 nan 0.000 0.495 14 R N -0.165 120.325 120.500 -0.018 0.000 2.223 14 R HA 0.298 4.639 4.340 0.000 0.000 0.198 14 R C 2.036 178.362 176.300 0.043 0.000 0.984 14 R CA 0.863 56.949 56.100 -0.023 0.000 1.018 14 R CB -0.324 29.954 30.300 -0.037 0.000 0.945 14 R HN 0.367 nan 8.270 nan 0.000 0.479 15 A N 0.221 123.087 122.820 0.077 0.000 2.119 15 A HA 0.081 4.402 4.320 0.000 0.000 0.216 15 A C 1.275 178.926 177.584 0.113 0.000 1.152 15 A CA 0.537 52.646 52.037 0.120 0.000 0.708 15 A CB -0.001 19.073 19.000 0.125 0.000 0.805 15 A HN 0.282 nan 8.150 nan 0.000 0.460 16 M N -0.218 119.444 119.600 0.103 0.000 3.123 16 M HA 0.262 4.743 4.480 0.000 0.000 0.283 16 M C 1.048 177.399 176.300 0.084 0.000 1.191 16 M CA 0.329 55.689 55.300 0.100 0.000 1.012 16 M CB 0.314 33.004 32.600 0.150 0.000 1.247 16 M HN 0.479 nan 8.290 nan 0.000 0.542 17 G N 0.226 109.070 108.800 0.074 0.000 2.212 17 G HA2 -0.289 3.671 3.960 0.000 0.000 0.267 17 G HA3 -0.289 3.671 3.960 0.000 0.000 0.267 17 G C 0.844 175.733 174.900 -0.019 0.000 1.002 17 G CA 0.529 45.656 45.100 0.044 0.000 0.729 17 G HN 0.940 nan 8.290 nan 0.000 0.517 18 G N -2.311 106.468 108.800 -0.036 0.000 2.157 18 G HA2 0.017 3.977 3.960 0.000 0.000 0.248 18 G HA3 0.017 3.977 3.960 0.000 0.000 0.248 18 G C 0.596 175.458 174.900 -0.064 0.000 0.979 18 G CA 1.286 46.323 45.100 -0.104 0.000 0.650 18 G HN 1.959 nan 8.290 nan 0.000 0.529 19 T N -0.038 114.534 114.554 0.030 0.000 2.918 19 T HA 0.560 4.910 4.350 0.000 0.000 0.302 19 T C 1.291 176.036 174.700 0.076 0.000 1.045 19 T CA 1.440 63.600 62.100 0.101 0.000 1.114 19 T CB 0.914 69.906 68.868 0.206 0.000 0.965 19 T HN 1.684 nan 8.240 nan 0.000 0.540 20 S N 0.627 116.336 115.700 0.014 0.000 2.474 20 S HA -0.011 4.459 4.470 0.000 0.000 0.223 20 S C 1.656 176.176 174.600 -0.133 0.000 0.880 20 S CA 0.518 58.592 58.200 -0.210 0.000 1.579 20 S CB -1.020 62.044 63.200 -0.226 0.000 1.264 20 S HN 0.799 nan 8.310 nan 0.000 0.616 21 S N 2.352 118.053 115.700 0.001 0.000 2.419 21 S HA 0.014 4.485 4.470 0.000 0.000 0.235 21 S C 1.077 175.717 174.600 0.067 0.000 1.019 21 S CA 1.189 59.403 58.200 0.023 0.000 0.982 21 S CB -0.608 62.622 63.200 0.050 0.000 0.789 21 S HN 1.574 nan 8.310 nan 0.000 0.490 22 S N -0.497 115.302 115.700 0.166 0.000 2.589 22 S HA 0.455 4.925 4.470 0.000 0.000 0.210 22 S C -0.665 174.264 174.600 0.549 0.000 0.803 22 S CA -0.938 57.444 58.200 0.303 0.000 1.061 22 S CB -0.971 62.393 63.200 0.273 0.000 1.637 22 S HN 0.797 nan 8.310 nan 0.000 0.462 23 Y N -2.388 118.103 120.300 0.319 0.000 2.552 23 Y HA 0.725 5.276 4.550 0.000 0.000 0.337 23 Y C -0.875 175.240 175.900 0.357 0.000 1.094 23 Y CA -2.034 56.287 58.100 0.369 0.000 1.028 23 Y CB 0.337 38.888 38.460 0.151 0.000 1.321 23 Y HN 0.127 nan 8.280 nan 0.000 0.456 24 Y N 2.678 123.222 120.300 0.407 0.000 2.846 24 Y HA 0.083 4.634 4.550 0.000 0.000 0.352 24 Y C 0.896 176.779 175.900 -0.029 0.000 1.298 24 Y CA 1.304 59.500 58.100 0.160 0.000 1.634 24 Y CB 0.629 39.209 38.460 0.201 0.000 1.214 24 Y HN 0.972 nan 8.280 nan 0.000 0.529 25 T N 3.987 118.145 114.554 -0.660 0.000 2.985 25 T HA 0.394 4.744 4.350 0.000 0.000 0.254 25 T C 0.501 174.785 174.700 -0.693 0.000 1.021 25 T CA 0.683 62.416 62.100 -0.612 0.000 0.957 25 T CB -0.409 68.141 68.868 -0.529 0.000 1.047 25 T HN 1.143 nan 8.240 nan 0.000 0.511 26 G N 1.651 109.685 108.800 -1.277 0.000 2.582 26 G HA2 -0.204 3.756 3.960 0.000 0.000 0.222 26 G HA3 -0.204 3.756 3.960 0.000 0.000 0.222 26 G C 0.193 174.873 174.900 -0.365 0.000 1.311 26 G CA -0.222 44.360 45.100 -0.864 0.000 0.915 26 G HN 0.122 nan 8.290 nan 0.000 0.528 27 N N 0.254 118.877 118.700 -0.128 0.000 2.348 27 N HA 0.031 4.771 4.740 0.000 0.000 0.185 27 N C 2.495 177.970 175.510 -0.058 0.000 1.019 27 N CA 2.054 55.087 53.050 -0.028 0.000 0.880 27 N CB -0.452 38.062 38.487 0.045 0.000 0.965 27 N HN 1.128 nan 8.380 nan 0.000 0.437 28 A N 0.560 123.309 122.820 -0.120 0.000 2.125 28 A HA 0.085 4.406 4.320 0.000 0.000 0.219 28 A C 2.184 179.565 177.584 -0.339 0.000 1.156 28 A CA 1.317 53.158 52.037 -0.326 0.000 0.671 28 A CB -0.614 18.284 19.000 -0.170 0.000 0.794 28 A HN 0.271 nan 8.150 nan 0.000 0.459 29 A N -0.193 122.468 122.820 -0.264 0.000 2.186 29 A HA -0.043 4.278 4.320 0.000 0.000 0.219 29 A C 1.882 179.318 177.584 -0.246 0.000 1.159 29 A CA 1.179 53.069 52.037 -0.246 0.000 0.680 29 A CB -0.616 18.238 19.000 -0.243 0.000 0.787 29 A HN 0.519 nan 8.150 nan 0.000 0.467 30 L N -1.152 119.908 121.223 -0.271 0.000 2.349 30 L HA -0.161 4.179 4.340 0.000 0.000 0.220 30 L C 1.968 178.650 176.870 -0.313 0.000 1.130 30 L CA 1.038 55.723 54.840 -0.258 0.000 0.791 30 L CB -0.263 41.678 42.059 -0.196 0.000 0.918 30 L HN 0.479 nan 8.230 nan 0.000 0.444 31 I N -2.696 117.643 120.570 -0.384 0.000 3.565 31 I HA -0.058 4.112 4.170 0.000 0.000 0.287 31 I C 2.216 178.223 176.117 -0.182 0.000 1.193 31 I CA 0.452 61.531 61.300 -0.368 0.000 1.402 31 I CB 0.109 37.700 38.000 -0.682 0.000 1.284 31 I HN 0.158 nan 8.210 nan 0.000 0.454 32 S N 1.237 116.871 115.700 -0.111 0.000 2.303 32 S HA -0.008 4.462 4.470 0.000 0.000 0.170 32 S C 0.860 175.391 174.600 -0.117 0.000 1.226 32 S CA 0.442 58.603 58.200 -0.065 0.000 1.750 32 S CB -0.485 62.669 63.200 -0.075 0.000 0.714 32 S HN 0.289 nan 8.310 nan 0.000 0.383 33 N N 2.651 121.264 118.700 -0.145 0.000 2.816 33 N HA 0.391 5.131 4.740 0.000 0.000 0.236 33 N C -2.101 173.297 175.510 -0.187 0.000 1.076 33 N CA -2.618 50.347 53.050 -0.142 0.000 0.902 33 N CB 1.250 39.664 38.487 -0.121 0.000 1.149 33 N HN 0.151 nan 8.380 nan 0.000 0.506 34 P HA -0.175 nan 4.420 nan 0.000 0.222 34 P C 0.773 177.932 177.300 -0.235 0.000 1.142 34 P CA 0.774 63.740 63.100 -0.223 0.000 0.788 34 P CB 0.261 31.804 31.700 -0.263 0.000 0.767 35 A N 0.249 122.943 122.820 -0.211 0.000 2.121 35 A HA -0.085 4.236 4.320 0.000 0.000 0.218 35 A C 2.075 179.395 177.584 -0.439 0.000 1.154 35 A CA 1.839 53.745 52.037 -0.219 0.000 0.679 35 A CB -1.570 17.366 19.000 -0.107 0.000 0.795 35 A HN 0.383 nan 8.150 nan 0.000 0.458 36 T N -2.107 112.159 114.554 -0.480 0.000 3.113 36 T HA 0.151 4.502 4.350 0.000 0.000 0.256 36 T C 1.511 175.886 174.700 -0.542 0.000 1.131 36 T CA 0.536 62.153 62.100 -0.805 0.000 1.074 36 T CB -0.385 68.226 68.868 -0.428 0.000 0.944 36 T HN 0.331 nan 8.240 nan 0.000 0.516 37 L N 0.988 122.038 121.223 -0.289 0.000 2.362 37 L HA 0.027 4.367 4.340 0.000 0.000 0.219 37 L C 2.589 179.401 176.870 -0.096 0.000 1.134 37 L CA 0.583 55.380 54.840 -0.071 0.000 0.807 37 L CB -0.511 41.508 42.059 -0.068 0.000 0.927 37 L HN 0.283 nan 8.230 nan 0.000 0.447 38 S N -0.560 114.998 115.700 -0.237 0.000 2.555 38 S HA 0.017 4.487 4.470 0.000 0.000 0.230 38 S C 1.151 175.809 174.600 0.096 0.000 0.978 38 S CA 0.462 58.598 58.200 -0.106 0.000 0.934 38 S CB -0.092 63.037 63.200 -0.119 0.000 0.766 38 S HN 0.294 nan 8.310 nan 0.000 0.533 39 F N 1.650 121.577 119.950 -0.039 0.000 2.732 39 F HA 0.462 4.989 4.527 0.000 0.000 0.303 39 F C 1.155 176.755 175.800 -0.333 0.000 1.110 39 F CA -1.694 56.255 58.000 -0.085 0.000 1.355 39 F CB -1.342 37.684 39.000 0.044 0.000 1.081 39 F HN 0.003 nan 8.300 nan 0.000 0.565 40 A N 2.371 125.027 122.820 -0.272 0.000 2.371 40 A HA 0.467 4.787 4.320 0.000 0.000 0.257 40 A C -1.961 175.424 177.584 -0.332 0.000 1.089 40 A CA -1.174 50.446 52.037 -0.696 0.000 0.794 40 A CB -0.385 18.398 19.000 -0.362 0.000 1.029 40 A HN -0.058 nan 8.150 nan 0.000 0.488 41 P HA 0.068 nan 4.420 nan 0.000 0.269 41 P C -0.525 176.770 177.300 -0.008 0.000 1.209 41 P CA -0.064 62.972 63.100 -0.106 0.000 0.776 41 P CB 0.271 31.937 31.700 -0.057 0.000 0.876 42 D N 0.452 120.876 120.400 0.039 0.000 2.629 42 D HA 0.288 4.928 4.640 0.000 0.000 0.228 42 D C 1.137 177.564 176.300 0.212 0.000 1.127 42 D CA 2.588 56.660 54.000 0.121 0.000 0.855 42 D CB -0.021 40.840 40.800 0.101 0.000 1.180 42 D HN 0.754 nan 8.370 nan 0.000 0.484 43 G N 2.186 111.210 108.800 0.373 0.000 2.396 43 G HA2 -0.146 3.814 3.960 0.000 0.000 0.254 43 G HA3 -0.146 3.814 3.960 0.000 0.000 0.254 43 G C -1.070 173.977 174.900 0.244 0.000 1.248 43 G CA -0.816 44.526 45.100 0.402 0.000 1.033 43 G HN 0.646 nan 8.290 nan 0.000 0.502 44 N N 0.144 118.949 118.700 0.175 0.000 2.314 44 N HA 0.594 5.335 4.740 0.000 0.000 0.304 44 N C -1.085 174.344 175.510 -0.135 0.000 1.073 44 N CA -0.626 52.380 53.050 -0.073 0.000 0.822 44 N CB 1.801 40.244 38.487 -0.073 0.000 1.280 44 N HN 0.493 nan 8.380 nan 0.000 0.489 45 Q N 1.533 121.148 119.800 -0.308 0.000 2.341 45 Q HA 0.370 4.710 4.340 0.000 0.000 0.268 45 Q C -1.589 174.326 176.000 -0.142 0.000 1.013 45 Q CA -0.463 55.264 55.803 -0.128 0.000 0.798 45 Q CB 1.440 30.172 28.738 -0.010 0.000 1.253 45 Q HN 0.514 nan 8.270 nan 0.000 0.457 46 F N 1.701 121.598 119.950 -0.089 0.000 2.408 46 F HA 0.458 4.985 4.527 0.000 0.000 0.344 46 F C -0.252 175.585 175.800 0.061 0.000 1.112 46 F CA -0.288 57.749 58.000 0.062 0.000 1.096 46 F CB 0.870 39.888 39.000 0.030 0.000 1.129 46 F HN 0.410 nan 8.300 nan 0.000 0.486 47 E N 6.402 126.095 120.200 -0.845 0.000 2.234 47 E HA 0.498 4.848 4.350 0.000 0.000 0.266 47 E C -1.549 174.668 176.600 -0.638 0.000 0.877 47 E CA -0.862 55.215 56.400 -0.537 0.000 0.758 47 E CB 2.429 31.996 29.700 -0.221 0.000 1.170 47 E HN 0.650 nan 8.360 nan 0.000 0.415 48 L N 2.281 123.348 121.223 -0.259 0.000 2.406 48 L HA 0.711 5.052 4.340 0.000 0.000 0.272 48 L C -0.282 176.599 176.870 0.019 0.000 0.980 48 L CA -0.447 54.342 54.840 -0.085 0.000 0.831 48 L CB 1.902 44.063 42.059 0.170 0.000 1.253 48 L HN 0.670 nan 8.230 nan 0.000 0.406 49 G N 3.536 112.325 108.800 -0.019 0.000 2.695 49 G HA2 0.740 4.700 3.960 0.000 0.000 0.290 49 G HA3 0.740 4.700 3.960 0.000 0.000 0.290 49 G C -1.926 172.977 174.900 0.005 0.000 1.410 49 G CA -0.560 44.553 45.100 0.021 0.000 0.844 49 G HN 0.356 nan 8.290 nan 0.000 0.478 50 L N 1.039 122.274 121.223 0.021 0.000 2.381 50 L HA 0.447 4.787 4.340 0.000 0.000 0.274 50 L C -1.105 175.773 176.870 0.014 0.000 0.988 50 L CA -0.840 54.001 54.840 0.001 0.000 0.824 50 L CB 2.386 44.442 42.059 -0.005 0.000 1.263 50 L HN 0.411 nan 8.230 nan 0.000 0.410 51 D N 2.753 123.159 120.400 0.011 0.000 2.256 51 D HA 0.514 5.154 4.640 0.000 0.000 0.240 51 D C -1.205 175.103 176.300 0.013 0.000 1.062 51 D CA -0.212 53.808 54.000 0.033 0.000 0.832 51 D CB 2.389 43.235 40.800 0.077 0.000 1.135 51 D HN 0.193 nan 8.370 nan 0.000 0.484 52 V N 2.148 122.072 119.914 0.016 0.000 2.483 52 V HA 0.401 4.521 4.120 0.000 0.000 0.297 52 V C 0.074 176.184 176.094 0.028 0.000 1.027 52 V CA -0.971 61.338 62.300 0.015 0.000 0.855 52 V CB 1.716 33.536 31.823 -0.004 0.000 0.995 52 V HN 0.282 nan 8.190 nan 0.000 0.424 53 V N 3.323 123.273 119.914 0.059 0.000 2.266 53 V HA 0.318 4.438 4.120 0.000 0.000 0.271 53 V C 0.597 176.723 176.094 0.053 0.000 1.032 53 V CA -0.096 62.239 62.300 0.059 0.000 0.806 53 V CB 1.032 32.910 31.823 0.092 0.000 1.052 53 V HN 0.987 nan 8.190 nan 0.000 0.449 54 T N 3.389 117.958 114.554 0.025 0.000 2.918 54 T HA 0.390 4.740 4.350 0.000 0.000 0.302 54 T C 0.284 175.011 174.700 0.046 0.000 1.045 54 T CA 0.275 62.389 62.100 0.023 0.000 1.114 54 T CB 0.885 69.752 68.868 -0.003 0.000 0.965 54 T HN 0.658 nan 8.240 nan 0.000 0.540 55 T N 2.460 117.042 114.554 0.047 0.000 2.971 55 T HA 0.383 4.733 4.350 0.000 0.000 0.304 55 T C -1.280 173.458 174.700 0.063 0.000 1.038 55 T CA -0.683 61.467 62.100 0.084 0.000 1.007 55 T CB 1.670 70.579 68.868 0.069 0.000 1.055 55 T HN 0.549 nan 8.240 nan 0.000 0.451 56 D N 2.509 122.982 120.400 0.122 0.000 2.408 56 D HA 0.652 5.292 4.640 0.000 0.000 0.243 56 D C -0.842 175.549 176.300 0.151 0.000 1.075 56 D CA -0.322 53.735 54.000 0.095 0.000 0.832 56 D CB 0.756 41.606 40.800 0.083 0.000 1.162 56 D HN 0.387 nan 8.370 nan 0.000 0.515 57 I N 2.605 123.214 120.570 0.065 0.000 2.619 57 I HA 0.396 4.566 4.170 0.000 0.000 0.292 57 I C -0.586 175.587 176.117 0.094 0.000 1.100 57 I CA -0.961 60.389 61.300 0.083 0.000 1.043 57 I CB 2.190 40.186 38.000 -0.006 0.000 1.239 57 I HN 0.036 nan 8.210 nan 0.000 0.420 58 K N 3.991 124.463 120.400 0.119 0.000 2.443 58 K HA 0.711 5.031 4.320 0.000 0.000 0.252 58 K C -1.513 175.120 176.600 0.055 0.000 0.933 58 K CA -0.428 55.900 56.287 0.068 0.000 0.792 58 K CB 2.376 34.910 32.500 0.056 0.000 1.185 58 K HN 0.310 nan 8.250 nan 0.000 0.425 59 V N 4.020 123.935 119.914 0.001 0.000 2.604 59 V HA 0.464 4.584 4.120 0.000 0.000 0.305 59 V C -0.605 175.471 176.094 -0.030 0.000 1.043 59 V CA -0.878 61.452 62.300 0.049 0.000 0.888 59 V CB 1.660 33.510 31.823 0.046 0.000 0.995 59 V HN 0.745 nan 8.190 nan 0.000 0.429 60 H N 1.530 120.707 119.070 0.178 0.000 2.621 60 H HA 0.500 5.056 4.556 0.000 0.000 0.360 60 H C -0.921 174.343 175.328 -0.107 0.000 1.163 60 H CA -0.609 55.480 56.048 0.067 0.000 1.194 60 H CB 2.527 32.300 29.762 0.019 0.000 1.649 60 H HN 0.629 nan 8.280 nan 0.000 0.532 61 D N -0.539 119.721 120.400 -0.233 0.000 2.432 61 D HA 0.157 4.797 4.640 0.000 0.000 0.258 61 D C 0.529 176.657 176.300 -0.288 0.000 1.146 61 D CA -0.297 53.397 54.000 -0.509 0.000 1.015 61 D CB 1.124 41.460 40.800 -0.772 0.000 1.107 61 D HN 0.309 nan 8.370 nan 0.000 0.529 62 S N -0.818 114.628 115.700 -0.423 0.000 2.631 62 S HA 0.028 4.499 4.470 0.000 0.000 0.217 62 S C 0.216 174.494 174.600 -0.536 0.000 0.958 62 S CA 0.105 58.040 58.200 -0.443 0.000 0.920 62 S CB -0.262 62.635 63.200 -0.505 0.000 0.776 62 S HN 0.384 nan 8.310 nan 0.000 0.517 63 H N -0.954 118.036 119.070 -0.134 0.000 3.233 63 H HA 0.369 4.926 4.556 0.000 0.000 0.263 63 H C 1.432 176.713 175.328 -0.078 0.000 1.168 63 H CA 0.161 56.150 56.048 -0.098 0.000 1.159 63 H CB 0.819 30.519 29.762 -0.103 0.000 1.593 63 H HN 0.326 nan 8.280 nan 0.000 0.580 64 G N 0.768 109.567 108.800 -0.001 0.000 2.157 64 G HA2 -0.246 3.714 3.960 0.000 0.000 0.248 64 G HA3 -0.246 3.714 3.960 0.000 0.000 0.248 64 G C 0.418 175.369 174.900 0.086 0.000 0.979 64 G CA 0.012 45.130 45.100 0.030 0.000 0.650 64 G HN 0.636 nan 8.290 nan 0.000 0.529 65 A N 0.210 123.039 122.820 0.014 0.000 2.354 65 A HA 0.700 5.020 4.320 0.000 0.000 0.269 65 A C 0.396 178.040 177.584 0.101 0.000 1.109 65 A CA 0.557 52.614 52.037 0.033 0.000 0.800 65 A CB 0.439 19.405 19.000 -0.056 0.000 1.045 65 A HN 1.208 nan 8.150 nan 0.000 0.489 66 E N 0.649 120.967 120.200 0.197 0.000 2.288 66 E HA 0.717 5.067 4.350 0.000 0.000 0.268 66 E C -0.921 175.808 176.600 0.215 0.000 0.885 66 E CA -0.956 55.521 56.400 0.128 0.000 0.767 66 E CB 2.090 31.731 29.700 -0.098 0.000 1.220 66 E HN 0.761 nan 8.360 nan 0.000 0.427 67 A N 3.006 125.930 122.820 0.175 0.000 2.343 67 A HA 0.573 4.893 4.320 0.000 0.000 0.308 67 A C -0.973 176.736 177.584 0.208 0.000 1.092 67 A CA -0.928 51.177 52.037 0.114 0.000 0.751 67 A CB 0.927 19.809 19.000 -0.196 0.000 1.203 67 A HN 0.675 nan 8.150 nan 0.000 0.452 68 K N 0.242 120.769 120.400 0.211 0.000 2.385 68 K HA 0.801 5.122 4.320 0.000 0.000 0.248 68 K C -0.693 175.887 176.600 -0.033 0.000 0.955 68 K CA -0.616 55.747 56.287 0.126 0.000 0.816 68 K CB 2.104 34.637 32.500 0.054 0.000 1.250 68 K HN 0.452 nan 8.250 nan 0.000 0.434 69 S N 0.554 116.104 115.700 -0.251 0.000 2.561 69 S HA 0.512 4.983 4.470 0.000 0.000 0.303 69 S C -0.052 174.425 174.600 -0.205 0.000 1.110 69 S CA 0.350 58.290 58.200 -0.434 0.000 1.034 69 S CB 0.663 63.295 63.200 -0.947 0.000 1.010 69 S HN 1.170 nan 8.310 nan 0.000 0.482 70 S N 2.060 117.679 115.700 -0.135 0.000 4.101 70 S HA -0.057 4.413 4.470 0.000 0.000 0.077 70 S C 0.404 174.981 174.600 -0.038 0.000 0.803 70 S CA 0.236 58.398 58.200 -0.063 0.000 1.218 70 S CB -1.513 61.670 63.200 -0.029 0.000 0.642 70 S HN 0.696 nan 8.310 nan 0.000 0.736 78 P HA 0.343 nan 4.420 nan 0.000 0.271 78 P C -0.984 176.384 177.300 0.114 0.000 1.238 78 P CA -0.416 62.728 63.100 0.073 0.000 0.794 78 P CB 0.394 32.123 31.700 0.049 0.000 0.959 79 Y N 0.425 120.738 120.300 0.021 0.000 2.313 79 Y HA 0.416 4.966 4.550 0.000 0.000 0.332 79 Y C -0.683 175.236 175.900 0.033 0.000 1.071 79 Y CA -0.689 57.430 58.100 0.031 0.000 1.169 79 Y CB 0.809 39.293 38.460 0.040 0.000 1.192 79 Y HN 0.057 nan 8.280 nan 0.000 0.487 80 V N 6.210 125.810 119.914 -0.522 0.000 2.384 80 V HA 0.552 4.672 4.120 0.000 0.000 0.287 80 V C 0.298 176.047 176.094 -0.575 0.000 1.020 80 V CA -0.518 61.558 62.300 -0.373 0.000 0.850 80 V CB 1.258 32.948 31.823 -0.221 0.000 0.987 80 V HN 1.000 nan 8.190 nan 0.000 0.436 81 G N 6.466 115.098 108.800 -0.280 0.000 2.335 81 G HA2 0.677 4.637 3.960 0.000 0.000 0.316 81 G HA3 0.677 4.637 3.960 0.000 0.000 0.316 81 G C -2.752 172.104 174.900 -0.074 0.000 1.129 81 G CA -1.333 43.679 45.100 -0.146 0.000 0.899 81 G HN 0.507 nan 8.290 nan 0.000 0.448 82 P HA 0.272 nan 4.420 nan 0.000 0.279 82 P C -1.099 176.139 177.300 -0.104 0.000 1.252 82 P CA -0.328 62.727 63.100 -0.075 0.000 0.811 82 P CB 1.591 33.245 31.700 -0.076 0.000 1.035 83 Q N 1.477 121.185 119.800 -0.154 0.000 2.295 83 Q HA 0.507 4.847 4.340 0.000 0.000 0.259 83 Q C -1.011 174.752 176.000 -0.396 0.000 0.966 83 Q CA -0.517 55.082 55.803 -0.340 0.000 0.763 83 Q CB 1.963 30.584 28.738 -0.196 0.000 1.283 83 Q HN 0.421 nan 8.270 nan 0.000 0.445 84 L N 2.067 122.986 121.223 -0.508 0.000 2.346 84 L HA 0.747 5.088 4.340 0.000 0.000 0.274 84 L C -0.423 176.158 176.870 -0.483 0.000 1.007 84 L CA -0.388 54.209 54.840 -0.405 0.000 0.818 84 L CB 1.984 43.919 42.059 -0.206 0.000 1.284 84 L HN 0.848 nan 8.230 nan 0.000 0.424 85 S N 1.791 117.259 115.700 -0.386 0.000 2.586 85 S HA 0.511 4.981 4.470 0.000 0.000 0.277 85 S C -1.741 172.812 174.600 -0.080 0.000 1.131 85 S CA -0.815 57.283 58.200 -0.171 0.000 0.848 85 S CB 1.397 64.579 63.200 -0.029 0.000 1.091 85 S HN 0.478 nan 8.310 nan 0.000 0.453 86 Y N 1.200 121.455 120.300 -0.076 0.000 2.421 86 Y HA 0.704 5.254 4.550 0.000 0.000 0.339 86 Y C -1.579 174.338 175.900 0.028 0.000 0.996 86 Y CA -0.717 57.369 58.100 -0.023 0.000 1.046 86 Y CB 1.911 40.392 38.460 0.035 0.000 1.226 86 Y HN 0.820 nan 8.280 nan 0.000 0.445 87 V N 5.399 125.035 119.914 -0.464 0.000 2.487 87 V HA 0.866 4.986 4.120 0.000 0.000 0.298 87 V C -0.542 175.278 176.094 -0.456 0.000 1.028 87 V CA -0.533 61.599 62.300 -0.279 0.000 0.860 87 V CB 1.379 33.136 31.823 -0.111 0.000 0.991 87 V HN 0.924 nan 8.190 nan 0.000 0.427 88 A N 4.027 126.761 122.820 -0.143 0.000 2.350 88 A HA 0.762 5.082 4.320 0.000 0.000 0.324 88 A C -0.556 177.111 177.584 0.137 0.000 1.118 88 A CA -0.627 51.403 52.037 -0.011 0.000 0.783 88 A CB 1.446 20.549 19.000 0.172 0.000 1.236 88 A HN 0.798 nan 8.150 nan 0.000 0.457 89 Q N 2.327 122.209 119.800 0.136 0.000 2.340 89 Q HA 0.580 4.920 4.340 0.000 0.000 0.259 89 Q C -1.801 174.293 176.000 0.157 0.000 0.964 89 Q CA -0.277 55.611 55.803 0.143 0.000 0.900 89 Q CB 0.663 29.465 28.738 0.106 0.000 1.228 89 Q HN 0.717 nan 8.270 nan 0.000 0.449 90 L N 5.936 127.311 121.223 0.253 0.000 2.356 90 L HA 0.289 4.630 4.340 0.000 0.000 0.264 90 L C -0.302 176.728 176.870 0.267 0.000 1.029 90 L CA -0.471 54.520 54.840 0.251 0.000 0.897 90 L CB 0.621 42.903 42.059 0.373 0.000 1.256 90 L HN 0.913 nan 8.230 nan 0.000 0.444 91 D N 0.913 121.398 120.400 0.142 0.000 4.230 91 D HA -0.294 4.347 4.640 0.000 0.000 0.138 91 D C 0.549 176.926 176.300 0.128 0.000 0.772 91 D CA 1.801 55.884 54.000 0.138 0.000 1.136 91 D CB -0.143 40.785 40.800 0.212 0.000 0.547 91 D HN 0.488 nan 8.370 nan 0.000 0.537 92 D N -0.259 120.245 120.400 0.173 0.000 2.323 92 D HA 0.065 4.705 4.640 0.000 0.000 0.209 92 D C 0.635 176.904 176.300 -0.051 0.000 0.973 92 D CA 0.318 54.307 54.000 -0.019 0.000 0.874 92 D CB -0.025 40.687 40.800 -0.147 0.000 0.930 92 D HN 0.235 nan 8.370 nan 0.000 0.521 93 W N 1.062 122.402 121.300 0.067 0.000 2.283 93 W HA 0.403 5.063 4.660 0.000 0.000 0.341 93 W C 0.753 177.174 176.519 -0.164 0.000 1.206 93 W CA -0.512 56.785 57.345 -0.080 0.000 1.294 93 W CB 0.877 30.183 29.460 -0.257 0.000 1.154 93 W HN -0.471 nan 8.180 nan 0.000 0.613 94 R N 1.968 122.442 120.500 -0.043 0.000 2.538 94 R HA 0.414 4.754 4.340 0.000 0.000 0.292 94 R C -1.797 174.418 176.300 -0.142 0.000 1.008 94 R CA -1.052 55.030 56.100 -0.031 0.000 0.896 94 R CB 1.143 31.428 30.300 -0.025 0.000 1.187 94 R HN 0.408 nan 8.270 nan 0.000 0.440 95 F N 0.185 120.240 119.950 0.175 0.000 2.507 95 F HA 0.711 5.238 4.527 0.000 0.000 0.325 95 F C 0.799 176.648 175.800 0.080 0.000 1.116 95 F CA -0.677 57.416 58.000 0.154 0.000 0.930 95 F CB 2.744 41.812 39.000 0.113 0.000 1.146 95 F HN 0.575 nan 8.300 nan 0.000 0.447 96 G N 0.978 109.926 108.800 0.246 0.000 2.706 96 G HA2 0.763 4.723 3.960 0.000 0.000 0.297 96 G HA3 0.763 4.723 3.960 0.000 0.000 0.297 96 G C -2.118 172.858 174.900 0.126 0.000 1.403 96 G CA -0.823 44.365 45.100 0.147 0.000 0.954 96 G HN 0.875 nan 8.290 nan 0.000 0.500 97 A N -0.420 122.478 122.820 0.130 0.000 2.527 97 A HA 1.069 5.389 4.320 0.000 0.000 0.293 97 A C 0.045 177.693 177.584 0.106 0.000 1.117 97 A CA -0.177 51.919 52.037 0.098 0.000 0.723 97 A CB 2.073 21.121 19.000 0.079 0.000 1.313 97 A HN 2.322 nan 8.150 nan 0.000 0.411 98 G N -0.945 107.910 108.800 0.091 0.000 2.466 98 G HA2 0.562 4.522 3.960 0.000 0.000 0.291 98 G HA3 0.562 4.522 3.960 0.000 0.000 0.291 98 G C -2.071 172.800 174.900 -0.049 0.000 1.460 98 G CA -0.682 44.423 45.100 0.008 0.000 0.791 98 G HN 0.909 nan 8.290 nan 0.000 0.505 99 L N 0.019 121.048 121.223 -0.324 0.000 2.349 99 L HA 0.632 4.972 4.340 0.000 0.000 0.278 99 L C -1.286 175.280 176.870 -0.505 0.000 0.996 99 L CA -0.526 54.177 54.840 -0.228 0.000 0.825 99 L CB 1.813 43.771 42.059 -0.169 0.000 1.243 99 L HN 0.368 nan 8.230 nan 0.000 0.412 100 F N 2.791 122.710 119.950 -0.051 0.000 2.434 100 F HA 0.418 4.945 4.527 0.000 0.000 0.367 100 F C 0.133 175.935 175.800 0.004 0.000 1.093 100 F CA -0.756 57.213 58.000 -0.051 0.000 1.085 100 F CB 1.531 40.450 39.000 -0.136 0.000 1.322 100 F HN 0.063 nan 8.300 nan 0.000 0.452 101 V N 2.871 122.857 119.914 0.120 0.000 2.775 101 V HA 0.655 4.775 4.120 0.000 0.000 0.299 101 V C 0.027 176.253 176.094 0.220 0.000 1.062 101 V CA -0.212 62.193 62.300 0.175 0.000 1.063 101 V CB 1.518 33.421 31.823 0.133 0.000 0.994 101 V HN 0.826 nan 8.190 nan 0.000 0.483 102 S N 1.894 117.757 115.700 0.272 0.000 2.565 102 S HA 0.525 4.996 4.470 0.000 0.000 0.274 102 S C -0.688 174.064 174.600 0.253 0.000 1.144 102 S CA -0.315 58.043 58.200 0.264 0.000 0.849 102 S CB 1.551 64.883 63.200 0.222 0.000 1.103 102 S HN 1.095 nan 8.310 nan 0.000 0.455 103 S N 0.236 116.080 115.700 0.241 0.000 2.730 103 S HA 0.840 5.310 4.470 0.000 0.000 0.284 103 S C 0.717 175.372 174.600 0.092 0.000 1.153 103 S CA -0.036 58.235 58.200 0.119 0.000 0.995 103 S CB 1.085 64.378 63.200 0.155 0.000 1.058 103 S HN 2.126 nan 8.310 nan 0.000 0.552 104 G N 0.198 109.024 108.800 0.044 0.000 4.802 104 G HA2 0.430 4.390 3.960 0.000 0.000 0.238 104 G HA3 0.430 4.390 3.960 0.000 0.000 0.238 104 G C -0.688 174.232 174.900 0.033 0.000 0.974 104 G CA -0.106 45.026 45.100 0.054 0.000 0.798 104 G HN 0.820 nan 8.290 nan 0.000 0.301 105 L N -0.586 120.645 121.223 0.013 0.000 3.025 105 L HA 0.554 4.894 4.340 0.000 0.000 0.240 105 L C -1.498 175.357 176.870 -0.025 0.000 0.985 105 L CA -0.177 54.660 54.840 -0.005 0.000 1.029 105 L CB 1.871 43.916 42.059 -0.022 0.000 1.519 105 L HN 0.501 nan 8.230 nan 0.000 0.422 106 G N 1.254 110.035 108.800 -0.031 0.000 1.882 106 G HA2 0.438 4.398 3.960 0.000 0.000 0.256 106 G HA3 0.438 4.398 3.960 0.000 0.000 0.256 106 G C -1.034 173.827 174.900 -0.065 0.000 2.065 106 G CA 0.234 45.310 45.100 -0.040 0.000 0.882 106 G HN 0.758 nan 8.290 nan 0.000 0.574 107 T N -1.372 113.132 114.554 -0.084 0.000 2.906 107 T HA 0.809 5.159 4.350 0.000 0.000 0.295 107 T C -1.061 173.537 174.700 -0.170 0.000 1.061 107 T CA -0.845 61.142 62.100 -0.189 0.000 1.000 107 T CB 2.992 71.736 68.868 -0.206 0.000 1.103 107 T HN 0.589 nan 8.240 nan 0.000 0.486 108 E N 1.173 121.194 120.200 -0.299 0.000 2.432 108 E HA 0.374 4.724 4.350 0.000 0.000 0.272 108 E C -1.388 175.065 176.600 -0.244 0.000 0.937 108 E CA -0.630 55.672 56.400 -0.163 0.000 0.812 108 E CB 0.563 30.213 29.700 -0.083 0.000 1.377 108 E HN 0.738 nan 8.360 nan 0.000 0.399 109 Y N 2.698 122.983 120.300 -0.023 0.000 2.478 109 Y HA 0.405 4.956 4.550 0.000 0.000 0.261 109 Y C 1.483 177.365 175.900 -0.030 0.000 1.127 109 Y CA 0.555 58.629 58.100 -0.042 0.000 1.288 109 Y CB 0.871 39.281 38.460 -0.083 0.000 1.084 109 Y HN 0.773 nan 8.280 nan 0.000 0.530 110 G N 0.606 109.475 108.800 0.115 0.000 2.632 110 G HA2 -0.273 3.687 3.960 0.000 0.000 0.224 110 G HA3 -0.273 3.687 3.960 0.000 0.000 0.224 110 G C 0.584 175.526 174.900 0.070 0.000 1.341 110 G CA 0.089 45.232 45.100 0.072 0.000 0.880 110 G HN 0.554 nan 8.290 nan 0.000 0.566 111 S N -1.533 114.192 115.700 0.041 0.000 2.780 111 S HA 0.330 4.800 4.470 0.000 0.000 0.248 111 S C 1.078 175.689 174.600 0.019 0.000 1.036 111 S CA 0.689 58.905 58.200 0.027 0.000 1.061 111 S CB 0.534 63.733 63.200 -0.001 0.000 1.037 111 S HN 0.746 nan 8.310 nan 0.000 0.584 112 K N 1.542 121.958 120.400 0.026 0.000 2.374 112 K HA 0.267 4.588 4.320 0.000 0.000 0.196 112 K C 0.771 177.399 176.600 0.045 0.000 1.023 112 K CA 0.039 56.345 56.287 0.031 0.000 1.103 112 K CB 0.592 33.112 32.500 0.032 0.000 0.848 112 K HN 0.347 nan 8.250 nan 0.000 0.528 113 S N 0.341 116.057 115.700 0.028 0.000 2.669 113 S HA 0.109 4.579 4.470 0.000 0.000 0.270 113 S C 1.101 175.703 174.600 0.003 0.000 1.225 113 S CA -0.829 57.379 58.200 0.013 0.000 0.991 113 S CB 0.426 63.574 63.200 -0.087 0.000 0.987 113 S HN 0.289 nan 8.310 nan 0.000 0.552 114 F N 1.263 121.217 119.950 0.008 0.000 2.293 114 F HA 0.131 4.658 4.527 0.000 0.000 0.300 114 F C 1.447 177.241 175.800 -0.009 0.000 1.086 114 F CA 0.753 58.758 58.000 0.008 0.000 1.375 114 F CB -0.700 38.314 39.000 0.023 0.000 1.045 114 F HN 0.421 nan 8.300 nan 0.000 0.516 115 L N 0.078 120.822 121.223 -0.799 0.000 2.265 115 L HA -0.128 4.213 4.340 0.000 0.000 0.215 115 L C 1.578 178.331 176.870 -0.195 0.000 1.117 115 L CA 1.022 55.517 54.840 -0.574 0.000 0.782 115 L CB -0.698 40.934 42.059 -0.713 0.000 0.914 115 L HN 0.184 nan 8.230 nan 0.000 0.441 116 S N -0.504 115.132 115.700 -0.107 0.000 2.583 116 S HA 0.119 4.589 4.470 0.000 0.000 0.239 116 S C 0.211 174.840 174.600 0.047 0.000 0.966 116 S CA -0.344 57.860 58.200 0.007 0.000 0.973 116 S CB -0.114 63.104 63.200 0.030 0.000 0.794 116 S HN 0.418 nan 8.310 nan 0.000 0.463 117 Q N 0.192 120.023 119.800 0.051 0.000 2.348 117 Q HA 0.522 4.862 4.340 0.000 0.000 0.271 117 Q C -0.874 175.160 176.000 0.056 0.000 1.067 117 Q CA -0.876 54.968 55.803 0.068 0.000 0.839 117 Q CB 0.553 29.344 28.738 0.088 0.000 1.354 117 Q HN -0.040 nan 8.270 nan 0.000 0.447 118 T N 1.127 115.705 114.554 0.041 0.000 2.913 118 T HA 0.042 4.393 4.350 0.000 0.000 0.297 118 T C 0.012 174.726 174.700 0.024 0.000 1.029 118 T CA -0.444 61.667 62.100 0.019 0.000 1.104 118 T CB 0.659 69.526 68.868 -0.001 0.000 0.964 118 T HN 0.660 nan 8.240 nan 0.000 0.532 119 E N 2.170 122.378 120.200 0.014 0.000 2.311 119 E HA 0.003 4.353 4.350 0.000 0.000 0.247 119 E C 0.737 177.341 176.600 0.007 0.000 1.215 119 E CA 0.630 57.042 56.400 0.019 0.000 0.957 119 E CB -0.867 28.836 29.700 0.006 0.000 1.020 119 E HN 0.835 nan 8.360 nan 0.000 0.461 120 N N 2.406 121.114 118.700 0.013 0.000 2.460 120 N HA -0.113 4.628 4.740 0.000 0.000 0.314 120 N C 0.931 176.439 175.510 -0.003 0.000 1.626 120 N CA 0.481 53.530 53.050 -0.002 0.000 3.220 120 N CB -0.914 37.563 38.487 -0.016 0.000 1.570 120 N HN 0.572 nan 8.380 nan 0.000 1.135 121 G N 0.473 109.279 108.800 0.010 0.000 2.316 121 G HA2 -0.124 3.836 3.960 0.000 0.000 0.203 121 G HA3 -0.124 3.836 3.960 0.000 0.000 0.203 121 G C -0.159 174.749 174.900 0.013 0.000 0.999 121 G CA 0.146 45.250 45.100 0.006 0.000 0.649 121 G HN 0.212 nan 8.290 nan 0.000 0.489 122 I N 1.793 122.368 120.570 0.009 0.000 2.710 122 I HA 0.350 4.520 4.170 0.000 0.000 0.286 122 I C 0.734 176.868 176.117 0.028 0.000 1.181 122 I CA 0.073 61.380 61.300 0.012 0.000 1.430 122 I CB 1.206 39.208 38.000 0.004 0.000 1.367 122 I HN 0.264 nan 8.210 nan 0.000 0.577 123 Q N 5.572 125.388 119.800 0.027 0.000 2.377 123 Q HA 0.301 4.641 4.340 0.000 0.000 0.249 123 Q C 0.041 176.060 176.000 0.032 0.000 1.005 123 Q CA -0.397 55.426 55.803 0.034 0.000 0.912 123 Q CB 0.603 29.357 28.738 0.026 0.000 1.223 123 Q HN 0.820 nan 8.270 nan 0.000 0.459 124 T N -0.475 114.116 114.554 0.062 0.000 2.793 124 T HA 0.275 4.625 4.350 0.000 0.000 0.299 124 T C 0.643 175.342 174.700 -0.001 0.000 1.038 124 T CA -0.212 61.936 62.100 0.081 0.000 0.948 124 T CB 0.971 70.007 68.868 0.280 0.000 1.231 124 T HN 0.403 nan 8.240 nan 0.000 0.538 125 S N -1.114 114.498 115.700 -0.146 0.000 2.650 125 S HA 0.350 4.821 4.470 0.000 0.000 0.240 125 S C -0.551 173.877 174.600 -0.288 0.000 1.007 125 S CA -0.927 57.146 58.200 -0.212 0.000 0.984 125 S CB -0.799 62.244 63.200 -0.262 0.000 0.910 125 S HN 0.495 nan 8.310 nan 0.000 0.509 126 F N 2.164 122.015 119.950 -0.164 0.000 2.429 126 F HA 0.350 4.877 4.527 0.000 0.000 0.348 126 F C 1.022 176.742 175.800 -0.133 0.000 1.109 126 F CA -0.503 57.330 58.000 -0.278 0.000 1.232 126 F CB 0.413 39.042 39.000 -0.619 0.000 1.157 126 F HN 0.145 nan 8.300 nan 0.000 0.564 127 D N 0.711 121.188 120.400 0.128 0.000 2.433 127 D HA 0.217 4.858 4.640 0.000 0.000 0.255 127 D C -0.705 175.726 176.300 0.217 0.000 1.226 127 D CA -0.141 53.945 54.000 0.143 0.000 1.015 127 D CB 0.515 41.395 40.800 0.133 0.000 1.091 127 D HN 0.381 nan 8.370 nan 0.000 0.527 128 N N 0.355 119.165 118.700 0.183 0.000 2.594 128 N HA 0.260 5.000 4.740 0.000 0.000 0.280 128 N C -1.738 173.913 175.510 0.235 0.000 1.156 128 N CA -0.263 52.896 53.050 0.181 0.000 0.831 128 N CB 1.275 39.805 38.487 0.071 0.000 1.379 128 N HN 0.425 nan 8.380 nan 0.000 0.536 129 S N 0.173 115.978 115.700 0.175 0.000 2.656 129 S HA 0.734 5.204 4.470 0.000 0.000 0.273 129 S C -0.910 173.737 174.600 0.079 0.000 1.168 129 S CA -0.632 57.644 58.200 0.126 0.000 0.817 129 S CB 2.636 65.886 63.200 0.082 0.000 1.146 129 S HN 0.172 nan 8.310 nan 0.000 0.475 130 S N -0.666 115.054 115.700 0.034 0.000 2.550 130 S HA 0.837 5.307 4.470 0.000 0.000 0.270 130 S C -1.752 172.835 174.600 -0.022 0.000 1.145 130 S CA -0.724 57.481 58.200 0.008 0.000 0.852 130 S CB 1.842 65.047 63.200 0.009 0.000 1.119 130 S HN 0.974 nan 8.310 nan 0.000 0.465 131 R N 2.173 122.649 120.500 -0.040 0.000 2.725 131 R HA 0.551 4.891 4.340 0.000 0.000 0.276 131 R C -2.577 173.664 176.300 -0.098 0.000 1.189 131 R CA -0.428 55.625 56.100 -0.079 0.000 1.083 131 R CB 0.645 30.888 30.300 -0.095 0.000 1.262 131 R HN 0.513 nan 8.270 nan 0.000 0.415 132 L N 5.912 127.072 121.223 -0.105 0.000 2.341 132 L HA 0.711 5.051 4.340 0.000 0.000 0.278 132 L C -1.378 175.415 176.870 -0.128 0.000 1.005 132 L CA -0.420 54.359 54.840 -0.103 0.000 0.818 132 L CB 1.583 43.604 42.059 -0.063 0.000 1.259 132 L HN 0.707 nan 8.230 nan 0.000 0.418 133 I N 5.461 125.947 120.570 -0.140 0.000 2.498 133 I HA 0.532 4.702 4.170 0.000 0.000 0.290 133 I C -1.103 175.007 176.117 -0.012 0.000 1.032 133 I CA -0.934 60.313 61.300 -0.088 0.000 1.073 133 I CB 2.099 40.038 38.000 -0.103 0.000 1.251 133 I HN 0.214 nan 8.210 nan 0.000 0.426 134 V N 6.641 126.609 119.914 0.091 0.000 2.482 134 V HA 0.406 4.526 4.120 0.000 0.000 0.295 134 V C -0.420 175.799 176.094 0.208 0.000 1.026 134 V CA -0.571 61.800 62.300 0.118 0.000 0.856 134 V CB 2.169 34.039 31.823 0.079 0.000 1.001 134 V HN 0.545 nan 8.190 nan 0.000 0.424 135 L N 5.543 126.942 121.223 0.295 0.000 2.322 135 L HA 0.758 5.098 4.340 0.000 0.000 0.279 135 L C -0.215 176.770 176.870 0.192 0.000 1.036 135 L CA -0.272 54.728 54.840 0.267 0.000 0.807 135 L CB 1.278 43.529 42.059 0.320 0.000 1.226 135 L HN 0.616 nan 8.230 nan 0.000 0.433 136 R N 4.083 124.668 120.500 0.141 0.000 2.476 136 R HA 0.689 5.029 4.340 0.000 0.000 0.305 136 R C -1.226 175.144 176.300 0.115 0.000 0.965 136 R CA -0.552 55.596 56.100 0.080 0.000 0.867 136 R CB 2.039 32.321 30.300 -0.031 0.000 1.176 136 R HN 0.760 nan 8.270 nan 0.000 0.447 137 A N 5.471 128.325 122.820 0.057 0.000 2.664 137 A HA 0.419 4.739 4.320 0.000 0.000 0.338 137 A C -2.452 175.114 177.584 -0.031 0.000 1.280 137 A CA -1.568 50.494 52.037 0.042 0.000 0.809 137 A CB 0.477 19.486 19.000 0.016 0.000 1.114 137 A HN 0.390 nan 8.150 nan 0.000 0.479 138 P HA 0.518 nan 4.420 nan 0.000 0.282 138 P C -0.665 176.593 177.300 -0.069 0.000 1.249 138 P CA -0.154 62.886 63.100 -0.099 0.000 0.806 138 P CB 1.533 33.158 31.700 -0.126 0.000 0.984 139 I N 1.350 121.852 120.570 -0.113 0.000 2.436 139 I HA 0.660 4.830 4.170 0.000 0.000 0.289 139 I C 0.597 176.689 176.117 -0.041 0.000 1.010 139 I CA -0.332 60.938 61.300 -0.049 0.000 1.098 139 I CB 2.159 40.119 38.000 -0.067 0.000 1.266 139 I HN 0.494 nan 8.210 nan 0.000 0.434 140 G N 4.910 113.727 108.800 0.029 0.000 2.649 140 G HA2 0.748 4.708 3.960 0.000 0.000 0.290 140 G HA3 0.748 4.708 3.960 0.000 0.000 0.290 140 G C -1.613 173.366 174.900 0.133 0.000 1.426 140 G CA -0.498 44.594 45.100 -0.013 0.000 0.794 140 G HN 0.523 nan 8.290 nan 0.000 0.483 141 F N -1.474 118.480 119.950 0.007 0.000 2.726 141 F HA 0.916 5.443 4.527 0.000 0.000 0.324 141 F C -0.511 175.228 175.800 -0.102 0.000 1.140 141 F CA -1.597 56.379 58.000 -0.041 0.000 0.964 141 F CB 1.912 40.939 39.000 0.045 0.000 1.399 141 F HN 0.737 nan 8.300 nan 0.000 0.491 142 S N 0.502 116.312 115.700 0.183 0.000 2.543 142 S HA 0.526 4.997 4.470 0.000 0.000 0.273 142 S C -2.576 172.008 174.600 -0.027 0.000 1.152 142 S CA -0.406 57.796 58.200 0.002 0.000 0.910 142 S CB 0.906 64.034 63.200 -0.121 0.000 1.105 142 S HN 0.887 nan 8.310 nan 0.000 0.465 143 Y N 3.173 123.296 120.300 -0.295 0.000 2.376 143 Y HA 0.567 5.117 4.550 0.000 0.000 0.340 143 Y C -0.273 175.453 175.900 -0.290 0.000 0.965 143 Y CA -0.643 57.083 58.100 -0.624 0.000 1.078 143 Y CB 1.875 39.739 38.460 -0.993 0.000 1.193 143 Y HN 0.681 nan 8.280 nan 0.000 0.452 144 Q N 5.093 124.376 119.800 -0.861 0.000 2.835 144 Q HA 0.444 4.784 4.340 0.000 0.000 0.235 144 Q C 0.623 176.060 176.000 -0.938 0.000 1.313 144 Q CA 0.431 55.874 55.803 -0.600 0.000 1.053 144 Q CB 0.327 28.834 28.738 -0.385 0.000 1.443 144 Q HN 0.837 nan 8.270 nan 0.000 0.576 145 A N 2.300 124.679 122.820 -0.735 0.000 2.024 145 A HA -0.090 4.230 4.320 0.000 0.000 0.220 145 A C 1.274 178.748 177.584 -0.183 0.000 1.164 145 A CA 1.625 53.431 52.037 -0.386 0.000 0.643 145 A CB 0.172 19.241 19.000 0.115 0.000 0.806 145 A HN 0.573 nan 8.150 nan 0.000 0.451 146 T N -2.588 111.867 114.554 -0.166 0.000 4.617 146 T HA 0.306 4.657 4.350 0.000 0.000 0.204 146 T C 0.347 174.997 174.700 -0.083 0.000 0.898 146 T CA 1.139 63.186 62.100 -0.088 0.000 1.387 146 T CB -1.038 67.820 68.868 -0.017 0.000 0.765 146 T HN 1.372 nan 8.240 nan 0.000 0.563 147 S N 1.318 116.951 115.700 -0.112 0.000 2.370 147 S HA -0.355 4.116 4.470 0.000 0.000 0.233 147 S C 1.383 175.901 174.600 -0.136 0.000 1.258 147 S CA 3.247 61.383 58.200 -0.107 0.000 1.695 147 S CB -1.134 62.012 63.200 -0.090 0.000 2.249 147 S HN 0.994 nan 8.310 nan 0.000 0.639 148 K N 0.425 120.743 120.400 -0.137 0.000 2.216 148 K HA 0.434 4.754 4.320 0.000 0.000 0.207 148 K C 0.891 177.396 176.600 -0.158 0.000 1.041 148 K CA 0.496 56.614 56.287 -0.282 0.000 0.966 148 K CB -0.364 31.995 32.500 -0.236 0.000 0.955 148 K HN 0.500 nan 8.250 nan 0.000 0.468 149 L N 0.324 121.580 121.223 0.055 0.000 2.400 149 L HA 0.603 4.943 4.340 0.000 0.000 0.264 149 L C -0.838 176.063 176.870 0.051 0.000 1.061 149 L CA -0.340 54.583 54.840 0.138 0.000 0.799 149 L CB 1.296 43.445 42.059 0.150 0.000 1.240 149 L HN 0.068 nan 8.230 nan 0.000 0.461 150 T N 1.383 115.976 114.554 0.065 0.000 3.187 150 T HA 0.347 4.698 4.350 0.000 0.000 0.328 150 T C -0.605 174.148 174.700 0.089 0.000 0.951 150 T CA -0.153 61.964 62.100 0.028 0.000 1.049 150 T CB 0.052 68.923 68.868 0.004 0.000 1.015 150 T HN 0.552 nan 8.240 nan 0.000 0.461 151 F N 1.959 121.890 119.950 -0.032 0.000 2.496 151 F HA 0.519 5.047 4.527 0.000 0.000 0.344 151 F C 0.909 176.667 175.800 -0.070 0.000 1.155 151 F CA 0.104 58.110 58.000 0.009 0.000 1.302 151 F CB 0.631 39.701 39.000 0.117 0.000 1.159 151 F HN 0.681 nan 8.300 nan 0.000 0.595 152 G N 2.933 111.932 108.800 0.332 0.000 2.334 152 G HA2 0.553 4.513 3.960 0.000 0.000 0.290 152 G HA3 0.553 4.513 3.960 0.000 0.000 0.290 152 G C -1.929 172.744 174.900 -0.378 0.000 1.310 152 G CA -0.080 44.892 45.100 -0.213 0.000 1.308 152 G HN 0.922 nan 8.290 nan 0.000 0.612 153 A N 1.061 123.304 122.820 -0.962 0.000 2.389 153 A HA 0.998 5.318 4.320 0.000 0.000 0.293 153 A C -0.055 177.172 177.584 -0.595 0.000 1.186 153 A CA -0.531 51.091 52.037 -0.691 0.000 0.828 153 A CB 2.136 20.739 19.000 -0.662 0.000 1.369 153 A HN 2.047 nan 8.150 nan 0.000 0.446 154 S N -1.102 114.390 115.700 -0.346 0.000 2.639 154 S HA 0.457 4.927 4.470 0.000 0.000 0.319 154 S C -0.916 173.541 174.600 -0.239 0.000 0.991 154 S CA -0.001 58.042 58.200 -0.261 0.000 0.858 154 S CB 0.295 63.345 63.200 -0.251 0.000 1.068 154 S HN 2.032 nan 8.310 nan 0.000 0.458 155 V N 2.225 121.994 119.914 -0.242 0.000 3.096 155 V HA 0.797 4.918 4.120 0.000 0.000 0.319 155 V C 0.278 176.156 176.094 -0.360 0.000 1.082 155 V CA -0.200 61.900 62.300 -0.333 0.000 1.022 155 V CB 1.502 33.071 31.823 -0.423 0.000 1.103 155 V HN 0.797 nan 8.190 nan 0.000 0.455 156 D N -0.365 119.768 120.400 -0.445 0.000 2.970 156 D HA 0.498 5.139 4.640 0.000 0.000 0.236 156 D C -0.280 175.788 176.300 -0.386 0.000 1.415 156 D CA 1.002 54.796 54.000 -0.344 0.000 1.279 156 D CB 0.250 40.935 40.800 -0.192 0.000 0.932 156 D HN 0.894 nan 8.370 nan 0.000 0.216 157 L N 0.448 121.537 121.223 -0.224 0.000 1.581 157 L HA -0.025 4.315 4.340 0.000 0.000 0.585 157 L C -1.980 174.964 176.870 0.122 0.000 0.999 157 L CA 0.014 54.887 54.840 0.054 0.000 1.246 157 L CB -1.475 40.551 42.059 -0.055 0.000 2.080 157 L HN 0.010 nan 8.230 nan 0.000 1.066 158 V N 5.503 125.540 119.914 0.205 0.000 2.555 158 V HA 0.667 4.787 4.120 0.000 0.000 0.302 158 V C -0.536 175.718 176.094 0.267 0.000 1.038 158 V CA -0.290 62.120 62.300 0.183 0.000 0.887 158 V CB 1.958 33.853 31.823 0.120 0.000 0.991 158 V HN 0.881 nan 8.190 nan 0.000 0.434 159 W N 4.072 125.420 121.300 0.080 0.000 2.475 159 W HA 0.700 5.360 4.660 0.000 0.000 0.320 159 W C -0.374 176.184 176.519 0.065 0.000 1.022 159 W CA -0.215 57.177 57.345 0.077 0.000 1.240 159 W CB 1.785 31.288 29.460 0.072 0.000 1.328 159 W HN 0.621 nan 8.180 nan 0.000 0.439 160 T N 3.402 117.663 114.554 -0.488 0.000 2.829 160 T HA 0.597 4.947 4.350 0.000 0.000 0.280 160 T C -0.809 173.397 174.700 -0.824 0.000 0.999 160 T CA -0.779 61.033 62.100 -0.480 0.000 0.983 160 T CB 1.740 70.482 68.868 -0.211 0.000 0.968 160 T HN 0.283 nan 8.240 nan 0.000 0.446 161 S N 1.643 116.935 115.700 -0.681 0.000 2.526 161 S HA 0.745 5.215 4.470 0.000 0.000 0.293 161 S C -1.552 172.893 174.600 -0.258 0.000 1.092 161 S CA -0.809 57.054 58.200 -0.562 0.000 0.980 161 S CB 1.027 63.864 63.200 -0.606 0.000 1.048 161 S HN 0.656 nan 8.310 nan 0.000 0.483 162 L N 4.988 126.113 121.223 -0.165 0.000 2.404 162 L HA 0.632 4.972 4.340 0.000 0.000 0.272 162 L C -1.318 175.522 176.870 -0.050 0.000 0.980 162 L CA -0.266 54.519 54.840 -0.092 0.000 0.836 162 L CB 1.571 43.594 42.059 -0.060 0.000 1.238 162 L HN 0.627 nan 8.230 nan 0.000 0.408 163 N N 5.952 124.628 118.700 -0.041 0.000 2.421 163 N HA 0.587 5.327 4.740 0.000 0.000 0.285 163 N C -1.485 174.026 175.510 0.001 0.000 1.027 163 N CA -0.327 52.719 53.050 -0.007 0.000 0.918 163 N CB 2.545 41.029 38.487 -0.004 0.000 1.152 163 N HN 0.612 nan 8.380 nan 0.000 0.485 164 L N 1.301 122.536 121.223 0.020 0.000 2.445 164 L HA 0.413 4.753 4.340 0.000 0.000 0.262 164 L C -1.237 175.657 176.870 0.041 0.000 0.974 164 L CA -0.565 54.286 54.840 0.018 0.000 0.822 164 L CB 2.480 44.533 42.059 -0.009 0.000 1.339 164 L HN 0.402 nan 8.230 nan 0.000 0.409 165 E N 3.418 123.649 120.200 0.052 0.000 2.317 165 E HA 0.537 4.887 4.350 0.000 0.000 0.270 165 E C -1.907 174.733 176.600 0.067 0.000 0.899 165 E CA -0.270 56.197 56.400 0.110 0.000 0.814 165 E CB 1.920 31.748 29.700 0.215 0.000 1.296 165 E HN 0.354 nan 8.360 nan 0.000 0.404 166 L N 4.689 125.826 121.223 -0.145 0.000 2.528 166 L HA 0.560 4.900 4.340 0.000 0.000 0.267 166 L C -2.019 174.813 176.870 -0.063 0.000 0.961 166 L CA -0.518 54.284 54.840 -0.064 0.000 0.866 166 L CB 1.459 43.487 42.059 -0.051 0.000 1.248 166 L HN 0.644 nan 8.230 nan 0.000 0.404 167 L N 5.489 126.774 121.223 0.102 0.000 2.307 167 L HA 0.637 4.977 4.340 0.000 0.000 0.282 167 L C -1.368 175.505 176.870 0.005 0.000 1.051 167 L CA -0.526 54.364 54.840 0.082 0.000 0.804 167 L CB 1.140 43.251 42.059 0.086 0.000 1.197 167 L HN 0.674 nan 8.230 nan 0.000 0.431 168 L N 7.483 128.702 121.223 -0.007 0.000 2.342 168 L HA 0.505 4.845 4.340 0.000 0.000 0.276 168 L C -2.148 174.717 176.870 -0.009 0.000 0.997 168 L CA -1.924 52.914 54.840 -0.002 0.000 0.838 168 L CB 1.802 43.872 42.059 0.018 0.000 1.224 168 L HN 0.485 nan 8.230 nan 0.000 0.416 169 P HA -0.037 nan 4.420 nan 0.000 0.270 169 P C 0.657 177.956 177.300 -0.002 0.000 1.227 169 P CA -0.051 63.051 63.100 0.003 0.000 0.788 169 P CB 1.144 32.859 31.700 0.025 0.000 0.926 170 S N 1.457 117.152 115.700 -0.009 0.000 2.387 170 S HA -0.170 4.301 4.470 0.000 0.000 0.230 170 S C 1.995 176.593 174.600 -0.002 0.000 1.035 170 S CA 2.162 60.356 58.200 -0.011 0.000 1.014 170 S CB -1.030 62.158 63.200 -0.021 0.000 0.836 170 S HN 0.670 nan 8.310 nan 0.000 0.466 171 S N 0.593 116.295 115.700 0.003 0.000 2.368 171 S HA -0.154 4.316 4.470 0.000 0.000 0.225 171 S C 1.980 176.583 174.600 0.005 0.000 1.030 171 S CA 1.153 59.356 58.200 0.005 0.000 0.999 171 S CB -0.763 62.443 63.200 0.009 0.000 0.844 171 S HN 0.676 nan 8.310 nan 0.000 0.459 172 Q N 0.707 120.511 119.800 0.007 0.000 2.084 172 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 172 Q C 2.586 178.590 176.000 0.006 0.000 0.978 172 Q CA 1.885 57.691 55.803 0.005 0.000 0.844 172 Q CB -0.591 28.150 28.738 0.006 0.000 0.898 172 Q HN 0.760 nan 8.270 nan 0.000 0.426 173 V N -2.834 117.085 119.914 0.008 0.000 2.427 173 V HA -0.029 4.091 4.120 0.000 0.000 0.248 173 V C 2.053 178.153 176.094 0.009 0.000 1.051 173 V CA 1.874 64.182 62.300 0.013 0.000 1.048 173 V CB -1.458 30.373 31.823 0.014 0.000 0.666 173 V HN 0.312 nan 8.190 nan 0.000 0.456 174 G N 0.262 109.065 108.800 0.005 0.000 2.440 174 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 174 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 174 G C 1.714 176.616 174.900 0.003 0.000 1.154 174 G CA 1.308 46.410 45.100 0.004 0.000 0.767 174 G HN 0.865 nan 8.290 nan 0.000 0.552 175 A N 0.266 123.087 122.820 0.001 0.000 1.929 175 A HA 0.208 4.529 4.320 0.000 0.000 0.216 175 A C 2.432 180.014 177.584 -0.004 0.000 1.176 175 A CA 0.998 53.034 52.037 -0.002 0.000 0.628 175 A CB -0.309 18.689 19.000 -0.003 0.000 0.816 175 A HN 0.350 nan 8.150 nan 0.000 0.444 176 L N -0.910 120.312 121.223 -0.002 0.000 1.994 176 L HA -0.168 4.172 4.340 0.000 0.000 0.208 176 L C 2.854 179.723 176.870 -0.001 0.000 1.071 176 L CA 1.875 56.713 54.840 -0.004 0.000 0.745 176 L CB -0.981 41.078 42.059 0.001 0.000 0.892 176 L HN 0.330 nan 8.230 nan 0.000 0.431 177 T N -0.064 114.494 114.554 0.005 0.000 2.652 177 T HA -0.235 4.116 4.350 0.000 0.000 0.267 177 T C 1.883 176.585 174.700 0.003 0.000 1.039 177 T CA 1.610 63.715 62.100 0.008 0.000 1.153 177 T CB -0.279 68.597 68.868 0.012 0.000 0.863 177 T HN 0.464 nan 8.240 nan 0.000 0.428 178 A N 0.910 123.730 122.820 0.001 0.000 2.015 178 A HA -0.099 4.221 4.320 0.000 0.000 0.219 178 A C 2.134 179.716 177.584 -0.004 0.000 1.163 178 A CA 1.259 53.295 52.037 -0.001 0.000 0.646 178 A CB -0.492 18.508 19.000 -0.001 0.000 0.806 178 A HN 0.590 nan 8.150 nan 0.000 0.448 179 Q N -1.867 117.929 119.800 -0.007 0.000 2.432 179 Q HA 0.222 4.562 4.340 0.000 0.000 0.205 179 Q C 1.288 177.280 176.000 -0.013 0.000 0.945 179 Q CA 0.457 56.253 55.803 -0.011 0.000 0.924 179 Q CB 0.078 28.807 28.738 -0.015 0.000 1.016 179 Q HN 0.858 nan 8.270 nan 0.000 0.503 180 G N 0.935 109.729 108.800 -0.009 0.000 2.176 180 G HA2 -0.265 3.695 3.960 0.000 0.000 0.253 180 G HA3 -0.265 3.695 3.960 0.000 0.000 0.253 180 G C 0.711 175.602 174.900 -0.014 0.000 0.979 180 G CA 0.387 45.481 45.100 -0.010 0.000 0.641 180 G HN 0.289 nan 8.290 nan 0.000 0.530 181 N N -0.370 118.319 118.700 -0.018 0.000 2.457 181 N HA 0.087 4.827 4.740 0.000 0.000 0.180 181 N C 0.763 176.263 175.510 -0.016 0.000 1.050 181 N CA 0.650 53.684 53.050 -0.026 0.000 0.906 181 N CB 0.375 38.842 38.487 -0.034 0.000 0.968 181 N HN 0.586 nan 8.380 nan 0.000 0.445 182 L N 0.836 122.058 121.223 -0.002 0.000 2.319 182 L HA 0.297 4.637 4.340 0.000 0.000 0.281 182 L C -0.653 176.230 176.870 0.021 0.000 1.005 182 L CA -0.110 54.739 54.840 0.015 0.000 0.828 182 L CB 1.217 43.291 42.059 0.024 0.000 1.227 182 L HN -0.144 nan 8.230 nan 0.000 0.415 183 S N 2.191 117.908 115.700 0.028 0.000 2.806 183 S HA 1.017 5.487 4.470 0.000 0.000 0.306 183 S C -0.412 174.216 174.600 0.047 0.000 1.167 183 S CA -0.331 57.887 58.200 0.029 0.000 0.847 183 S CB 1.847 65.057 63.200 0.016 0.000 1.216 183 S HN 1.085 nan 8.310 nan 0.000 0.532 184 G N -0.577 108.247 108.800 0.040 0.000 2.484 184 G HA2 0.319 4.279 3.960 0.000 0.000 0.685 184 G HA3 0.319 4.279 3.960 0.000 0.000 0.685 184 G C 0.450 175.376 174.900 0.044 0.000 1.294 184 G CA -0.192 44.937 45.100 0.049 0.000 0.879 184 G HN 1.180 nan 8.290 nan 0.000 0.646 185 G N -0.761 108.062 108.800 0.039 0.000 2.509 185 G HA2 0.091 4.051 3.960 0.000 0.000 0.218 185 G HA3 0.091 4.051 3.960 0.000 0.000 0.218 185 G C 1.720 176.644 174.900 0.040 0.000 1.124 185 G CA 1.173 46.293 45.100 0.032 0.000 0.776 185 G HN 0.738 nan 8.290 nan 0.000 0.547 186 L N 0.319 121.578 121.223 0.059 0.000 2.478 186 L HA 0.009 4.350 4.340 0.000 0.000 0.223 186 L C 2.713 179.614 176.870 0.050 0.000 1.140 186 L CA -0.131 54.746 54.840 0.062 0.000 0.842 186 L CB -0.036 42.082 42.059 0.098 0.000 0.953 186 L HN 0.094 nan 8.230 nan 0.000 0.452 187 V N 1.121 121.064 119.914 0.048 0.000 2.223 187 V HA -0.173 3.947 4.120 0.000 0.000 0.244 187 V C -0.165 175.950 176.094 0.036 0.000 1.045 187 V CA 2.104 64.428 62.300 0.040 0.000 1.000 187 V CB -1.722 30.122 31.823 0.035 0.000 0.635 187 V HN 0.391 nan 8.190 nan 0.000 0.445 188 P HA -0.081 nan 4.420 nan 0.000 0.225 188 P C 1.532 178.851 177.300 0.031 0.000 1.148 188 P CA 1.835 64.952 63.100 0.028 0.000 0.779 188 P CB -0.024 31.689 31.700 0.022 0.000 0.780 189 S N -0.793 114.926 115.700 0.031 0.000 2.456 189 S HA 0.105 4.576 4.470 0.000 0.000 0.224 189 S C 1.975 176.599 174.600 0.040 0.000 1.035 189 S CA 0.126 58.343 58.200 0.028 0.000 0.940 189 S CB -1.038 62.172 63.200 0.017 0.000 0.799 189 S HN 0.089 nan 8.310 nan 0.000 0.508 190 L N 1.185 122.438 121.223 0.050 0.000 2.354 190 L HA 0.332 4.672 4.340 0.000 0.000 0.212 190 L C 2.930 179.873 176.870 0.123 0.000 1.091 190 L CA 0.596 55.488 54.840 0.088 0.000 0.828 190 L CB -0.660 41.436 42.059 0.062 0.000 0.973 190 L HN 0.375 nan 8.230 nan 0.000 0.461 191 A N 1.017 123.882 122.820 0.075 0.000 1.971 191 A HA -0.243 4.077 4.320 0.000 0.000 0.222 191 A C 2.328 179.949 177.584 0.061 0.000 1.182 191 A CA 2.192 54.263 52.037 0.057 0.000 0.649 191 A CB -1.227 17.796 19.000 0.038 0.000 0.818 191 A HN 0.453 nan 8.150 nan 0.000 0.458 192 G N -2.228 106.620 108.800 0.081 0.000 2.421 192 G HA2 -0.070 3.891 3.960 0.000 0.000 0.217 192 G HA3 -0.070 3.891 3.960 0.000 0.000 0.217 192 G C 1.372 176.334 174.900 0.104 0.000 1.143 192 G CA 0.982 46.127 45.100 0.075 0.000 0.784 192 G HN 0.484 nan 8.290 nan 0.000 0.541 193 F N 1.169 121.116 119.950 -0.005 0.000 2.128 193 F HA 0.028 4.555 4.527 0.000 0.000 0.295 193 F C 2.616 178.411 175.800 -0.008 0.000 1.100 193 F CA 0.978 58.974 58.000 -0.005 0.000 1.260 193 F CB -0.289 38.707 39.000 -0.007 0.000 1.009 193 F HN -0.011 nan 8.300 nan 0.000 0.476 194 V N 0.366 120.268 119.914 -0.020 0.000 2.307 194 V HA -0.026 4.094 4.120 0.000 0.000 0.245 194 V C 2.002 178.024 176.094 -0.119 0.000 1.045 194 V CA 1.263 63.498 62.300 -0.108 0.000 1.024 194 V CB -1.541 30.280 31.823 -0.004 0.000 0.651 194 V HN 0.733 nan 8.190 nan 0.000 0.449 195 G N -0.091 108.674 108.800 -0.058 0.000 2.596 195 G HA2 -0.458 3.502 3.960 0.000 0.000 0.295 195 G HA3 -0.458 3.502 3.960 0.000 0.000 0.295 195 G C 0.989 175.864 174.900 -0.041 0.000 1.240 195 G CA 1.011 46.082 45.100 -0.049 0.000 0.985 195 G HN 0.472 nan 8.290 nan 0.000 0.555 196 T N -0.366 114.163 114.554 -0.042 0.000 3.010 196 T HA 0.336 4.686 4.350 0.000 0.000 0.252 196 T C 1.971 176.651 174.700 -0.033 0.000 1.047 196 T CA 1.823 63.905 62.100 -0.030 0.000 1.140 196 T CB -0.422 68.432 68.868 -0.023 0.000 0.885 196 T HN 1.642 nan 8.240 nan 0.000 0.464 197 G N 0.002 108.773 108.800 -0.049 0.000 3.575 197 G HA2 0.552 4.512 3.960 0.000 0.000 0.273 197 G HA3 0.552 4.512 3.960 0.000 0.000 0.273 197 G C 0.597 175.461 174.900 -0.061 0.000 1.053 197 G CA 0.164 45.237 45.100 -0.046 0.000 0.803 197 G HN 0.613 nan 8.290 nan 0.000 0.528 198 G N -0.473 108.278 108.800 -0.082 0.000 2.782 198 G HA2 0.825 4.785 3.960 0.000 0.000 0.201 198 G HA3 0.825 4.785 3.960 0.000 0.000 0.201 198 G C -0.321 174.542 174.900 -0.062 0.000 1.374 198 G CA 0.056 45.096 45.100 -0.100 0.000 1.039 198 G HN 0.936 nan 8.290 nan 0.000 0.576 199 A N -2.794 119.986 122.820 -0.066 0.000 2.483 199 A HA 0.893 5.213 4.320 0.000 0.000 0.306 199 A C -1.248 176.291 177.584 -0.074 0.000 1.137 199 A CA 0.186 52.190 52.037 -0.055 0.000 0.626 199 A CB 0.615 19.586 19.000 -0.049 0.000 1.352 199 A HN 2.259 nan 8.150 nan 0.000 0.508 200 A N -0.477 122.283 122.820 -0.100 0.000 2.486 200 A HA 0.740 5.060 4.320 0.000 0.000 0.300 200 A C -1.278 176.173 177.584 -0.222 0.000 1.048 200 A CA -0.183 51.753 52.037 -0.169 0.000 0.696 200 A CB 1.160 20.069 19.000 -0.152 0.000 1.278 200 A HN 1.815 nan 8.150 nan 0.000 0.405 201 H N 0.547 119.312 119.070 -0.509 0.000 2.538 201 H HA 0.720 5.276 4.556 0.000 0.000 0.353 201 H C -1.929 173.076 175.328 -0.538 0.000 1.109 201 H CA -0.697 55.026 56.048 -0.541 0.000 1.192 201 H CB 0.990 30.142 29.762 -1.017 0.000 1.555 201 H HN 0.477 nan 8.280 nan 0.000 0.518 202 F N 2.889 122.331 119.950 -0.847 0.000 2.436 202 F HA 0.407 4.934 4.527 0.000 0.000 0.340 202 F C 0.031 175.424 175.800 -0.680 0.000 1.113 202 F CA -0.328 57.312 58.000 -0.601 0.000 1.022 202 F CB 1.881 40.655 39.000 -0.377 0.000 1.128 202 F HN 0.454 nan 8.300 nan 0.000 0.466 203 S N 4.663 120.289 115.700 -0.123 0.000 2.594 203 S HA 0.729 5.199 4.470 0.000 0.000 0.296 203 S C -1.407 173.250 174.600 0.096 0.000 1.124 203 S CA -0.527 57.689 58.200 0.026 0.000 1.011 203 S CB 0.724 64.041 63.200 0.196 0.000 1.016 203 S HN 0.488 nan 8.310 nan 0.000 0.485 204 L N 5.051 126.327 121.223 0.088 0.000 2.470 204 L HA 0.421 4.761 4.340 0.000 0.000 0.253 204 L C 0.959 177.876 176.870 0.078 0.000 1.163 204 L CA 0.006 54.897 54.840 0.085 0.000 0.932 204 L CB 1.169 43.263 42.059 0.059 0.000 1.213 204 L HN 0.805 nan 8.230 nan 0.000 0.485 205 S N -0.300 115.455 115.700 0.092 0.000 2.523 205 S HA 0.276 4.746 4.470 0.000 0.000 0.217 205 S C 0.968 175.615 174.600 0.079 0.000 0.996 205 S CA -0.432 57.820 58.200 0.087 0.000 0.921 205 S CB 0.215 63.475 63.200 0.100 0.000 0.829 205 S HN 0.336 nan 8.310 nan 0.000 0.495 206 R N 2.856 123.404 120.500 0.080 0.000 2.543 206 R HA 0.476 4.816 4.340 0.000 0.000 0.277 206 R C -0.211 176.140 176.300 0.085 0.000 1.074 206 R CA 0.002 56.150 56.100 0.079 0.000 1.076 206 R CB 0.067 30.415 30.300 0.080 0.000 0.993 206 R HN 0.293 nan 8.270 nan 0.000 0.459 207 N N 0.305 119.059 118.700 0.090 0.000 2.319 207 N HA 0.352 5.092 4.740 0.000 0.000 0.305 207 N C -0.421 175.163 175.510 0.123 0.000 1.103 207 N CA 0.052 53.169 53.050 0.112 0.000 0.815 207 N CB 1.243 39.797 38.487 0.112 0.000 1.288 207 N HN 0.552 nan 8.380 nan 0.000 0.493 208 S N 0.373 116.178 115.700 0.175 0.000 4.064 208 S HA -0.230 4.240 4.470 0.000 0.000 0.625 208 S C -0.068 174.632 174.600 0.167 0.000 2.010 208 S CA 1.623 59.941 58.200 0.197 0.000 4.186 208 S CB -1.600 61.677 63.200 0.129 0.000 0.211 208 S HN 0.983 nan 8.310 nan 0.000 0.605 209 T N -1.219 113.405 114.554 0.116 0.000 3.226 209 T HA 0.828 5.178 4.350 0.000 0.000 0.378 209 T C -0.078 174.663 174.700 0.068 0.000 1.380 209 T CA 0.655 62.815 62.100 0.100 0.000 1.396 209 T CB 0.783 69.711 68.868 0.101 0.000 1.044 209 T HN 1.842 nan 8.240 nan 0.000 0.586 210 A N 2.531 125.392 122.820 0.067 0.000 3.542 210 A HA 0.420 4.740 4.320 0.000 0.000 0.182 210 A C 1.993 179.613 177.584 0.059 0.000 1.305 210 A CA 0.562 52.630 52.037 0.052 0.000 1.229 210 A CB -1.309 17.717 19.000 0.043 0.000 0.907 210 A HN 1.435 nan 8.150 nan 0.000 0.426 211 G N -0.014 108.824 108.800 0.064 0.000 3.134 211 G HA2 0.161 4.121 3.960 0.000 0.000 0.227 211 G HA3 0.161 4.121 3.960 0.000 0.000 0.227 211 G C 2.135 177.078 174.900 0.071 0.000 1.076 211 G CA 2.750 47.891 45.100 0.069 0.000 0.725 211 G HN 2.561 nan 8.290 nan 0.000 0.675 212 G N -1.179 107.666 108.800 0.074 0.000 2.846 212 G HA2 0.400 4.360 3.960 0.000 0.000 0.225 212 G HA3 0.400 4.360 3.960 0.000 0.000 0.225 212 G C 0.391 175.339 174.900 0.081 0.000 1.285 212 G CA 1.763 46.905 45.100 0.071 0.000 1.055 212 G HN 2.434 nan 8.290 nan 0.000 0.579 213 A N -2.164 120.702 122.820 0.076 0.000 2.365 213 A HA 0.374 4.694 4.320 0.000 0.000 0.656 213 A C 0.245 177.852 177.584 0.039 0.000 0.250 213 A CA 0.476 52.555 52.037 0.070 0.000 0.179 213 A CB -1.592 17.472 19.000 0.107 0.000 3.798 213 A HN 2.247 nan 8.150 nan 0.000 0.525 214 V N 3.900 123.823 119.914 0.015 0.000 2.450 214 V HA 0.466 4.586 4.120 0.000 0.000 0.281 214 V C 0.463 176.503 176.094 -0.090 0.000 1.019 214 V CA 1.085 63.377 62.300 -0.014 0.000 1.062 214 V CB 0.122 31.944 31.823 -0.002 0.000 0.979 214 V HN 1.289 nan 8.190 nan 0.000 0.477 215 D N 3.453 123.791 120.400 -0.103 0.000 2.692 215 D HA 0.866 5.506 4.640 0.000 0.000 0.303 215 D C -0.747 175.460 176.300 -0.155 0.000 1.278 215 D CA -0.403 53.452 54.000 -0.241 0.000 0.852 215 D CB 1.952 42.549 40.800 -0.339 0.000 1.375 215 D HN 0.768 nan 8.370 nan 0.000 0.453 216 A N -0.652 122.039 122.820 -0.216 0.000 2.612 216 A HA 0.693 5.013 4.320 0.000 0.000 0.293 216 A C -1.693 175.865 177.584 -0.043 0.000 1.075 216 A CA -0.698 51.294 52.037 -0.075 0.000 0.680 216 A CB 1.599 20.578 19.000 -0.036 0.000 1.279 216 A HN 0.700 nan 8.150 nan 0.000 0.411 217 V N 0.115 120.071 119.914 0.070 0.000 2.735 217 V HA 0.948 5.068 4.120 0.000 0.000 0.310 217 V C 0.556 176.731 176.094 0.135 0.000 1.061 217 V CA 0.222 62.623 62.300 0.168 0.000 0.913 217 V CB 1.640 33.602 31.823 0.232 0.000 1.005 217 V HN 1.845 nan 8.190 nan 0.000 0.428 218 G N 1.300 110.226 108.800 0.210 0.000 2.606 218 G HA2 0.543 4.503 3.960 0.000 0.000 0.300 218 G HA3 0.543 4.503 3.960 0.000 0.000 0.300 218 G C -1.987 173.198 174.900 0.475 0.000 1.360 218 G CA -0.616 44.614 45.100 0.217 0.000 0.783 218 G HN 0.587 nan 8.290 nan 0.000 0.484 219 W N -0.771 120.549 121.300 0.034 0.000 2.594 219 W HA 0.635 5.295 4.660 0.000 0.000 0.365 219 W C 0.438 176.962 176.519 0.008 0.000 1.196 219 W CA -0.315 57.040 57.345 0.017 0.000 1.258 219 W CB 2.465 31.930 29.460 0.009 0.000 1.405 219 W HN 0.921 nan 8.180 nan 0.000 0.640 220 G N -0.377 108.490 108.800 0.112 0.000 2.451 220 G HA2 0.536 4.496 3.960 0.000 0.000 0.292 220 G HA3 0.536 4.496 3.960 0.000 0.000 0.292 220 G C -1.322 173.510 174.900 -0.113 0.000 1.427 220 G CA 0.062 45.173 45.100 0.018 0.000 0.792 220 G HN 0.855 nan 8.290 nan 0.000 0.498 221 G N -0.643 108.095 108.800 -0.104 0.000 2.338 221 G HA2 0.781 4.741 3.960 0.000 0.000 0.295 221 G HA3 0.781 4.741 3.960 0.000 0.000 0.295 221 G C -1.265 173.568 174.900 -0.111 0.000 1.461 221 G CA 0.165 45.153 45.100 -0.186 0.000 0.817 221 G HN 1.506 nan 8.290 nan 0.000 0.556 222 R N -1.276 119.147 120.500 -0.128 0.000 2.762 222 R HA 0.843 5.183 4.340 0.000 0.000 0.271 222 R C -2.082 174.209 176.300 -0.015 0.000 1.038 222 R CA -0.745 55.346 56.100 -0.015 0.000 0.906 222 R CB 0.755 31.017 30.300 -0.063 0.000 1.259 222 R HN 1.610 nan 8.270 nan 0.000 0.457 223 L N -3.269 118.008 121.223 0.091 0.000 2.612 223 L HA 0.935 5.275 4.340 0.000 0.000 0.256 223 L C -0.338 176.617 176.870 0.142 0.000 0.949 223 L CA -0.206 54.700 54.840 0.111 0.000 0.867 223 L CB 1.778 43.987 42.059 0.250 0.000 1.417 223 L HN 1.095 nan 8.230 nan 0.000 0.414 224 G N 0.625 109.498 108.800 0.121 0.000 2.706 224 G HA2 0.877 4.837 3.960 0.000 0.000 0.307 224 G HA3 0.877 4.837 3.960 0.000 0.000 0.307 224 G C -1.906 173.045 174.900 0.085 0.000 1.307 224 G CA -0.079 45.072 45.100 0.086 0.000 0.790 224 G HN 1.356 nan 8.290 nan 0.000 0.503 225 L N -2.852 118.394 121.223 0.039 0.000 2.999 225 L HA 0.942 5.282 4.340 0.000 0.000 0.274 225 L C -0.281 176.623 176.870 0.057 0.000 1.044 225 L CA -0.746 54.114 54.840 0.035 0.000 0.943 225 L CB 1.274 43.328 42.059 -0.009 0.000 1.522 225 L HN 1.094 nan 8.230 nan 0.000 0.400 226 T N -2.650 111.965 114.554 0.102 0.000 2.864 226 T HA 0.810 5.160 4.350 0.000 0.000 0.299 226 T C -1.589 173.269 174.700 0.263 0.000 1.166 226 T CA -0.690 61.530 62.100 0.199 0.000 1.007 226 T CB 1.901 70.963 68.868 0.324 0.000 1.219 226 T HN 1.073 nan 8.240 nan 0.000 0.506 227 Y N -0.060 120.297 120.300 0.096 0.000 2.480 227 Y HA 0.494 5.045 4.550 0.000 0.000 0.329 227 Y C -1.532 174.379 175.900 0.018 0.000 1.127 227 Y CA -0.896 57.229 58.100 0.042 0.000 1.037 227 Y CB 1.886 40.353 38.460 0.012 0.000 1.320 227 Y HN 0.751 nan 8.280 nan 0.000 0.446 228 K N 7.489 127.586 120.400 -0.506 0.000 2.356 228 K HA 0.276 4.596 4.320 0.000 0.000 0.243 228 K C 0.897 177.300 176.600 -0.327 0.000 1.072 228 K CA -0.305 55.790 56.287 -0.321 0.000 1.014 228 K CB 0.544 32.853 32.500 -0.318 0.000 1.523 228 K HN 0.709 nan 8.250 nan 0.000 0.455 229 L N -1.084 120.142 121.223 0.004 0.000 2.017 229 L HA -0.029 4.312 4.340 0.000 0.000 0.208 229 L C 1.249 178.123 176.870 0.007 0.000 1.073 229 L CA 1.182 56.101 54.840 0.131 0.000 0.745 229 L CB -0.554 41.626 42.059 0.201 0.000 0.894 229 L HN 0.325 nan 8.230 nan 0.000 0.432 230 T N -0.980 113.563 114.554 -0.019 0.000 2.864 230 T HA 0.213 4.563 4.350 0.000 0.000 0.276 230 T C 0.315 174.971 174.700 -0.074 0.000 1.006 230 T CA -0.273 61.807 62.100 -0.034 0.000 0.970 230 T CB 1.163 70.025 68.868 -0.010 0.000 1.420 230 T HN 0.240 nan 8.240 nan 0.000 0.601 231 D N 0.746 121.105 120.400 -0.068 0.000 2.339 231 D HA 0.130 4.770 4.640 0.000 0.000 0.217 231 D C 0.182 176.410 176.300 -0.120 0.000 1.050 231 D CA 0.323 54.267 54.000 -0.094 0.000 0.856 231 D CB -0.008 40.748 40.800 -0.074 0.000 0.922 231 D HN 0.572 nan 8.370 nan 0.000 0.518 232 N N -1.009 117.619 118.700 -0.120 0.000 2.261 232 N HA 0.039 4.779 4.740 0.000 0.000 0.241 232 N C -0.971 174.436 175.510 -0.172 0.000 1.374 232 N CA -0.274 52.653 53.050 -0.204 0.000 0.802 232 N CB 0.639 38.939 38.487 -0.313 0.000 1.339 232 N HN -0.264 nan 8.380 nan 0.000 0.498 233 T N 0.308 114.829 114.554 -0.054 0.000 3.066 233 T HA 0.438 4.789 4.350 0.000 0.000 0.318 233 T C -1.260 173.428 174.700 -0.020 0.000 0.979 233 T CA -0.625 61.484 62.100 0.015 0.000 1.025 233 T CB 1.851 70.764 68.868 0.076 0.000 1.002 233 T HN 0.044 nan 8.240 nan 0.000 0.453 234 V N 5.222 125.122 119.914 -0.024 0.000 2.815 234 V HA 0.788 4.908 4.120 0.000 0.000 0.314 234 V C -1.309 174.830 176.094 0.075 0.000 1.064 234 V CA -0.971 61.332 62.300 0.005 0.000 0.952 234 V CB 1.498 33.282 31.823 -0.064 0.000 1.020 234 V HN 0.794 nan 8.190 nan 0.000 0.439 235 L N 5.275 126.573 121.223 0.124 0.000 2.333 235 L HA 0.977 5.317 4.340 0.000 0.000 0.269 235 L C 0.354 177.310 176.870 0.143 0.000 1.010 235 L CA -0.350 54.562 54.840 0.120 0.000 0.818 235 L CB 2.034 44.157 42.059 0.105 0.000 1.306 235 L HN 0.825 nan 8.230 nan 0.000 0.430 236 G N 0.401 109.267 108.800 0.110 0.000 2.672 236 G HA2 0.864 4.824 3.960 0.000 0.000 0.292 236 G HA3 0.864 4.824 3.960 0.000 0.000 0.292 236 G C -1.984 172.949 174.900 0.056 0.000 1.375 236 G CA -0.370 44.788 45.100 0.096 0.000 0.890 236 G HN 0.852 nan 8.290 nan 0.000 0.476 237 A N 0.744 123.589 122.820 0.042 0.000 2.594 237 A HA 0.807 5.127 4.320 0.000 0.000 0.296 237 A C -0.745 176.861 177.584 0.036 0.000 1.056 237 A CA -0.444 51.612 52.037 0.032 0.000 0.693 237 A CB 1.698 20.715 19.000 0.028 0.000 1.278 237 A HN 1.924 nan 8.150 nan 0.000 0.408 238 M N 0.991 120.619 119.600 0.046 0.000 2.413 238 M HA 0.617 5.097 4.480 0.000 0.000 0.287 238 M C -2.250 174.127 176.300 0.129 0.000 1.186 238 M CA -0.496 54.846 55.300 0.069 0.000 0.927 238 M CB 1.681 34.287 32.600 0.010 0.000 1.715 238 M HN 1.048 nan 8.290 nan 0.000 0.478 239 Y N 1.897 122.220 120.300 0.037 0.000 2.377 239 Y HA 0.608 5.158 4.550 0.000 0.000 0.339 239 Y C -1.364 174.589 175.900 0.088 0.000 1.011 239 Y CA -0.535 57.590 58.100 0.041 0.000 1.093 239 Y CB 1.724 40.210 38.460 0.043 0.000 1.201 239 Y HN 0.978 nan 8.280 nan 0.000 0.455 240 N N 4.588 122.856 118.700 -0.721 0.000 2.372 240 N HA 0.380 5.120 4.740 0.000 0.000 0.291 240 N C -1.463 173.552 175.510 -0.825 0.000 1.024 240 N CA -0.582 52.156 53.050 -0.521 0.000 0.873 240 N CB 0.833 39.140 38.487 -0.301 0.000 1.206 240 N HN 0.391 nan 8.380 nan 0.000 0.486 241 F N 1.955 121.579 119.950 -0.543 0.000 2.382 241 F HA 0.217 4.744 4.527 0.000 0.000 0.331 241 F C 0.498 176.187 175.800 -0.186 0.000 1.121 241 F CA -0.368 57.450 58.000 -0.303 0.000 1.183 241 F CB 0.654 39.602 39.000 -0.087 0.000 1.207 241 F HN 0.361 nan 8.300 nan 0.000 0.555 242 K N -0.175 120.244 120.400 0.031 0.000 2.451 242 K HA 0.212 4.532 4.320 0.000 0.000 0.280 242 K C -0.047 176.594 176.600 0.069 0.000 1.020 242 K CA -0.384 55.909 56.287 0.010 0.000 1.008 242 K CB -0.920 31.595 32.500 0.025 0.000 0.917 242 K HN 0.598 nan 8.250 nan 0.000 0.478 243 T N -0.501 114.067 114.554 0.024 0.000 2.817 243 T HA 0.080 4.430 4.350 0.000 0.000 0.295 243 T C 0.299 175.054 174.700 0.092 0.000 0.958 243 T CA -0.570 61.566 62.100 0.060 0.000 1.157 243 T CB 0.042 68.928 68.868 0.031 0.000 0.898 243 T HN 0.574 nan 8.240 nan 0.000 0.536 244 S N 3.466 119.242 115.700 0.127 0.000 3.700 244 S HA 0.356 4.826 4.470 0.000 0.000 0.192 244 S C 0.032 174.695 174.600 0.106 0.000 1.430 244 S CA -0.865 57.405 58.200 0.117 0.000 0.999 244 S CB -0.221 63.057 63.200 0.130 0.000 1.411 244 S HN 0.785 nan 8.310 nan 0.000 0.491 245 V N 2.816 122.789 119.914 0.098 0.000 2.617 245 V HA 0.773 4.894 4.120 0.000 0.000 0.298 245 V C 1.028 177.164 176.094 0.070 0.000 1.048 245 V CA 0.020 62.373 62.300 0.088 0.000 0.964 245 V CB 1.321 33.199 31.823 0.090 0.000 1.004 245 V HN 0.805 nan 8.190 nan 0.000 0.466 246 G N 3.667 112.497 108.800 0.050 0.000 2.494 246 G HA2 0.231 4.191 3.960 0.000 0.000 0.270 246 G HA3 0.231 4.191 3.960 0.000 0.000 0.270 246 G C -0.370 174.554 174.900 0.039 0.000 1.423 246 G CA -0.564 44.557 45.100 0.035 0.000 1.055 246 G HN 0.721 nan 8.290 nan 0.000 0.536 247 D N -0.104 120.310 120.400 0.023 0.000 2.341 247 D HA 0.196 4.837 4.640 0.000 0.000 0.245 247 D C 0.240 176.550 176.300 0.017 0.000 1.106 247 D CA 0.119 54.131 54.000 0.020 0.000 0.905 247 D CB 1.668 42.469 40.800 0.003 0.000 1.202 247 D HN 0.005 nan 8.370 nan 0.000 0.426 248 L N 1.596 122.834 121.223 0.024 0.000 2.331 248 L HA 0.254 4.594 4.340 0.000 0.000 0.278 248 L C 0.583 177.456 176.870 0.005 0.000 1.106 248 L CA 0.126 54.967 54.840 0.002 0.000 0.824 248 L CB 0.626 42.690 42.059 0.008 0.000 1.142 248 L HN 0.330 nan 8.230 nan 0.000 0.443 249 E N 1.538 121.738 120.200 0.001 0.000 2.314 249 E HA 0.718 5.069 4.350 0.000 0.000 0.272 249 E C -0.724 175.890 176.600 0.023 0.000 0.884 249 E CA -0.469 55.940 56.400 0.015 0.000 0.753 249 E CB 2.620 32.327 29.700 0.013 0.000 1.213 249 E HN 0.709 nan 8.360 nan 0.000 0.432 250 G N 2.166 110.990 108.800 0.039 0.000 2.428 250 G HA2 0.220 4.180 3.960 0.000 0.000 0.305 250 G HA3 0.220 4.180 3.960 0.000 0.000 0.305 250 G C -1.544 173.400 174.900 0.073 0.000 1.260 250 G CA -0.790 44.341 45.100 0.052 0.000 0.853 250 G HN 0.251 nan 8.290 nan 0.000 0.480 251 K N 0.140 120.591 120.400 0.085 0.000 2.143 251 K HA 0.851 5.171 4.320 0.000 0.000 0.272 251 K C -0.116 176.576 176.600 0.154 0.000 1.001 251 K CA -0.171 56.183 56.287 0.111 0.000 0.915 251 K CB 1.406 33.962 32.500 0.094 0.000 1.047 251 K HN 1.158 nan 8.250 nan 0.000 0.458 252 A N 1.183 124.143 122.820 0.233 0.000 2.549 252 A HA 0.602 4.922 4.320 0.000 0.000 0.297 252 A C -1.046 176.713 177.584 0.292 0.000 1.061 252 A CA -0.650 51.546 52.037 0.265 0.000 0.690 252 A CB 1.411 20.622 19.000 0.351 0.000 1.287 252 A HN 0.477 nan 8.150 nan 0.000 0.402 253 T N 2.193 116.828 114.554 0.136 0.000 2.788 253 T HA 0.466 4.816 4.350 0.000 0.000 0.296 253 T C -0.555 174.009 174.700 -0.227 0.000 1.009 253 T CA -0.126 62.006 62.100 0.053 0.000 0.949 253 T CB 0.530 69.456 68.868 0.097 0.000 0.946 253 T HN 0.683 nan 8.240 nan 0.000 0.453 254 L N 4.214 125.131 121.223 -0.511 0.000 2.276 254 L HA 0.701 5.041 4.340 0.000 0.000 0.286 254 L C 0.044 176.642 176.870 -0.452 0.000 1.061 254 L CA 0.168 54.455 54.840 -0.922 0.000 0.807 254 L CB 1.044 42.269 42.059 -1.389 0.000 1.177 254 L HN 0.583 nan 8.230 nan 0.000 0.429 255 S N 4.880 120.331 115.700 -0.416 0.000 2.647 255 S HA 0.881 5.351 4.470 0.000 0.000 0.300 255 S C -0.512 173.976 174.600 -0.187 0.000 1.129 255 S CA -0.241 57.845 58.200 -0.191 0.000 1.029 255 S CB 1.164 64.340 63.200 -0.040 0.000 1.007 255 S HN 1.098 nan 8.310 nan 0.000 0.484 256 A N 4.285 127.079 122.820 -0.044 0.000 2.327 256 A HA 0.812 5.132 4.320 0.000 0.000 0.283 256 A C -0.452 177.299 177.584 0.279 0.000 1.127 256 A CA -0.660 51.436 52.037 0.098 0.000 0.810 256 A CB 0.094 19.232 19.000 0.231 0.000 1.066 256 A HN 0.898 nan 8.150 nan 0.000 0.492 257 I N 1.587 122.243 120.570 0.143 0.000 2.466 257 I HA 0.302 4.472 4.170 0.000 0.000 0.289 257 I C 0.685 176.650 176.117 -0.253 0.000 1.026 257 I CA -0.209 61.132 61.300 0.067 0.000 1.078 257 I CB 2.291 40.313 38.000 0.036 0.000 1.249 257 I HN 0.747 nan 8.210 nan 0.000 0.429 258 S N 3.394 118.740 115.700 -0.589 0.000 2.661 258 S HA 0.347 4.817 4.470 0.000 0.000 0.265 258 S C 1.359 175.766 174.600 -0.321 0.000 1.225 258 S CA -0.041 57.705 58.200 -0.756 0.000 0.986 258 S CB 1.035 63.623 63.200 -1.021 0.000 1.008 258 S HN 0.838 nan 8.310 nan 0.000 0.565 259 G N -0.197 108.447 108.800 -0.260 0.000 2.625 259 G HA2 -0.006 3.954 3.960 0.000 0.000 0.214 259 G HA3 -0.006 3.954 3.960 0.000 0.000 0.214 259 G C 0.280 175.122 174.900 -0.097 0.000 1.132 259 G CA 0.731 45.748 45.100 -0.139 0.000 0.782 259 G HN 0.917 nan 8.290 nan 0.000 0.538 260 D N -2.930 117.405 120.400 -0.108 0.000 2.538 260 D HA 0.349 4.989 4.640 0.000 0.000 0.231 260 D C 1.414 177.695 176.300 -0.031 0.000 1.229 260 D CA 0.112 54.079 54.000 -0.055 0.000 0.828 260 D CB -0.008 40.768 40.800 -0.039 0.000 1.035 260 D HN 0.186 nan 8.370 nan 0.000 0.495 261 G N -0.333 108.445 108.800 -0.037 0.000 2.176 261 G HA2 -0.189 3.771 3.960 0.000 0.000 0.253 261 G HA3 -0.189 3.771 3.960 0.000 0.000 0.253 261 G C 0.609 175.545 174.900 0.060 0.000 0.979 261 G CA -0.168 44.941 45.100 0.015 0.000 0.641 261 G HN 0.857 nan 8.290 nan 0.000 0.530 262 A N -0.306 122.546 122.820 0.055 0.000 2.498 262 A HA 0.581 4.901 4.320 0.000 0.000 0.239 262 A C 0.518 178.315 177.584 0.355 0.000 1.068 262 A CA 0.856 53.019 52.037 0.210 0.000 0.766 262 A CB 0.731 19.922 19.000 0.318 0.000 1.003 262 A HN 1.230 nan 8.150 nan 0.000 0.497 263 V N 3.197 123.306 119.914 0.325 0.000 2.555 263 V HA 0.484 4.604 4.120 0.000 0.000 0.302 263 V C -0.033 176.170 176.094 0.181 0.000 1.038 263 V CA -0.427 62.061 62.300 0.314 0.000 0.887 263 V CB 1.597 33.577 31.823 0.261 0.000 0.991 263 V HN 0.782 nan 8.190 nan 0.000 0.434 264 L N 7.176 128.460 121.223 0.103 0.000 2.480 264 L HA 0.477 4.817 4.340 0.000 0.000 0.253 264 L C -2.352 174.485 176.870 -0.055 0.000 1.324 264 L CA -1.501 53.262 54.840 -0.129 0.000 0.916 264 L CB 2.004 43.728 42.059 -0.558 0.000 1.160 264 L HN 0.489 nan 8.230 nan 0.000 0.503 265 P HA 0.231 nan 4.420 nan 0.000 0.272 265 P C -1.254 176.050 177.300 0.008 0.000 1.230 265 P CA -0.293 62.819 63.100 0.021 0.000 0.788 265 P CB 1.633 33.374 31.700 0.068 0.000 0.949 266 L N -0.499 120.742 121.223 0.029 0.000 2.737 266 L HA 0.479 4.819 4.340 0.000 0.000 0.261 266 L C -1.249 175.767 176.870 0.243 0.000 0.949 266 L CA -0.597 54.305 54.840 0.105 0.000 0.952 266 L CB 1.177 43.298 42.059 0.104 0.000 1.337 266 L HN 0.047 nan 8.230 nan 0.000 0.430 267 D N 2.786 123.304 120.400 0.196 0.000 2.341 267 D HA 0.749 5.389 4.640 0.000 0.000 0.245 267 D C 0.460 176.874 176.300 0.190 0.000 1.106 267 D CA 0.754 54.886 54.000 0.219 0.000 0.905 267 D CB 1.977 42.849 40.800 0.120 0.000 1.202 267 D HN 1.005 nan 8.370 nan 0.000 0.426 268 G N 0.391 109.289 108.800 0.163 0.000 2.428 268 G HA2 0.287 4.248 3.960 0.000 0.000 0.305 268 G HA3 0.287 4.248 3.960 0.000 0.000 0.305 268 G C -1.728 173.105 174.900 -0.112 0.000 1.260 268 G CA -0.719 44.276 45.100 -0.174 0.000 0.853 268 G HN 0.442 nan 8.290 nan 0.000 0.480 269 D N -0.925 119.314 120.400 -0.268 0.000 2.229 269 D HA 0.702 5.342 4.640 0.000 0.000 0.249 269 D C -0.454 175.820 176.300 -0.043 0.000 1.027 269 D CA -0.432 53.507 54.000 -0.101 0.000 0.923 269 D CB 1.664 42.403 40.800 -0.100 0.000 1.174 269 D HN 0.451 nan 8.370 nan 0.000 0.443 270 I N 1.773 122.397 120.570 0.089 0.000 2.656 270 I HA 0.468 4.638 4.170 0.000 0.000 0.292 270 I C -1.323 174.837 176.117 0.071 0.000 1.144 270 I CA -0.751 60.644 61.300 0.157 0.000 1.038 270 I CB 1.315 39.477 38.000 0.271 0.000 1.244 270 I HN 0.403 nan 8.210 nan 0.000 0.420 271 R N 5.731 126.258 120.500 0.045 0.000 2.575 271 R HA 0.583 4.923 4.340 0.000 0.000 0.293 271 R C -1.559 174.738 176.300 -0.004 0.000 0.983 271 R CA -0.805 55.303 56.100 0.014 0.000 0.887 271 R CB 2.500 32.799 30.300 -0.002 0.000 1.184 271 R HN 0.314 nan 8.270 nan 0.000 0.445 272 V N 4.422 124.336 119.914 -0.000 0.000 2.277 272 V HA 0.207 4.327 4.120 0.000 0.000 0.269 272 V C 0.243 176.313 176.094 -0.040 0.000 1.036 272 V CA -0.550 61.747 62.300 -0.006 0.000 0.821 272 V CB 0.686 32.553 31.823 0.072 0.000 1.052 272 V HN 0.631 nan 8.190 nan 0.000 0.462 273 K N 2.541 122.869 120.400 -0.120 0.000 2.140 273 K HA 0.275 4.595 4.320 0.000 0.000 0.237 273 K C 0.434 176.859 176.600 -0.292 0.000 1.045 273 K CA -0.653 55.547 56.287 -0.144 0.000 0.896 273 K CB 0.216 32.644 32.500 -0.120 0.000 1.122 273 K HN 0.626 nan 8.250 nan 0.000 0.503 274 N N 1.140 119.737 118.700 -0.171 0.000 2.882 274 N HA -0.240 4.500 4.740 0.000 0.000 0.310 274 N C -1.299 174.091 175.510 -0.200 0.000 1.127 274 N CA 1.365 54.340 53.050 -0.124 0.000 0.773 274 N CB -0.717 37.731 38.487 -0.065 0.000 1.007 274 N HN 0.292 nan 8.380 nan 0.000 0.594 275 F N -0.403 119.642 119.950 0.158 0.000 2.690 275 F HA 0.249 4.777 4.527 0.000 0.000 0.311 275 F C 0.729 176.611 175.800 0.138 0.000 1.111 275 F CA -0.892 57.222 58.000 0.190 0.000 1.003 275 F CB 1.183 40.293 39.000 0.183 0.000 1.283 275 F HN 0.283 nan 8.300 nan 0.000 0.442 276 E N 1.075 121.485 120.200 0.349 0.000 4.296 276 E HA 0.740 5.090 4.350 0.000 0.000 0.184 276 E C -1.268 175.388 176.600 0.094 0.000 1.198 276 E CA -0.723 55.781 56.400 0.173 0.000 0.767 276 E CB 1.781 31.549 29.700 0.113 0.000 2.656 276 E HN 0.450 nan 8.360 nan 0.000 0.516 277 M N 0.884 120.445 119.600 -0.065 0.000 2.366 277 M HA 0.317 4.798 4.480 0.000 0.000 0.287 277 M C -2.933 173.129 176.300 -0.396 0.000 1.083 277 M CA -1.454 53.672 55.300 -0.290 0.000 0.934 277 M CB 3.028 35.537 32.600 -0.152 0.000 1.852 277 M HN 0.107 nan 8.290 nan 0.000 0.502 278 P HA 0.375 nan 4.420 nan 0.000 0.274 278 P C -0.978 176.115 177.300 -0.344 0.000 1.246 278 P CA -0.428 62.357 63.100 -0.526 0.000 0.795 278 P CB 0.559 31.773 31.700 -0.810 0.000 1.006 279 A N 1.356 124.080 122.820 -0.159 0.000 2.351 279 A HA 0.531 4.851 4.320 0.000 0.000 0.257 279 A C -0.039 177.445 177.584 -0.167 0.000 1.087 279 A CA 0.282 52.227 52.037 -0.153 0.000 0.798 279 A CB -0.205 18.807 19.000 0.020 0.000 1.033 279 A HN 0.462 nan 8.150 nan 0.000 0.488 280 S N 0.657 116.191 115.700 -0.276 0.000 2.548 280 S HA 0.635 5.105 4.470 0.000 0.000 0.286 280 S C -1.200 173.292 174.600 -0.179 0.000 1.098 280 S CA -0.579 57.414 58.200 -0.344 0.000 0.930 280 S CB 1.465 64.485 63.200 -0.300 0.000 1.070 280 S HN 0.620 nan 8.310 nan 0.000 0.480 281 L N 2.751 123.846 121.223 -0.214 0.000 2.346 281 L HA 0.712 5.052 4.340 0.000 0.000 0.276 281 L C -0.926 175.904 176.870 -0.067 0.000 1.006 281 L CA -0.112 54.730 54.840 0.003 0.000 0.817 281 L CB 1.570 43.688 42.059 0.099 0.000 1.272 281 L HN 0.814 nan 8.230 nan 0.000 0.421 282 T N 5.542 120.086 114.554 -0.017 0.000 2.881 282 T HA 0.644 4.995 4.350 0.000 0.000 0.290 282 T C -0.420 174.277 174.700 -0.005 0.000 1.000 282 T CA -0.497 61.582 62.100 -0.034 0.000 0.978 282 T CB 1.906 70.745 68.868 -0.049 0.000 0.997 282 T HN 0.380 nan 8.240 nan 0.000 0.443 283 L N 2.064 123.283 121.223 -0.007 0.000 2.386 283 L HA 0.905 5.245 4.340 0.000 0.000 0.271 283 L C 0.403 177.281 176.870 0.014 0.000 0.993 283 L CA -0.659 54.186 54.840 0.008 0.000 0.819 283 L CB 2.202 44.265 42.059 0.006 0.000 1.294 283 L HN 0.939 nan 8.230 nan 0.000 0.414 284 G N 2.244 111.062 108.800 0.030 0.000 2.548 284 G HA2 0.735 4.695 3.960 0.000 0.000 0.301 284 G HA3 0.735 4.695 3.960 0.000 0.000 0.301 284 G C -1.991 172.942 174.900 0.056 0.000 1.349 284 G CA -0.617 44.509 45.100 0.042 0.000 0.792 284 G HN 0.617 nan 8.290 nan 0.000 0.481 285 L N -3.253 118.006 121.223 0.060 0.000 2.549 285 L HA 0.939 5.279 4.340 0.000 0.000 0.259 285 L C -0.464 176.433 176.870 0.045 0.000 0.934 285 L CA -1.065 53.809 54.840 0.057 0.000 0.865 285 L CB 1.660 43.735 42.059 0.027 0.000 1.352 285 L HN 1.270 nan 8.230 nan 0.000 0.410 286 A N 1.353 124.199 122.820 0.044 0.000 2.337 286 A HA 0.832 5.152 4.320 0.000 0.000 0.329 286 A C -1.334 176.227 177.584 -0.039 0.000 1.146 286 A CA -0.423 51.601 52.037 -0.022 0.000 0.800 286 A CB 1.053 20.048 19.000 -0.009 0.000 1.220 286 A HN 0.986 nan 8.150 nan 0.000 0.472 287 H N 1.507 120.436 119.070 -0.236 0.000 2.865 287 H HA 0.417 4.973 4.556 0.000 0.000 0.362 287 H C -1.510 173.571 175.328 -0.410 0.000 1.114 287 H CA -0.228 55.617 56.048 -0.339 0.000 1.208 287 H CB 1.697 31.190 29.762 -0.449 0.000 1.727 287 H HN 0.780 nan 8.280 nan 0.000 0.534 288 Q N 4.300 123.449 119.800 -1.086 0.000 2.307 288 Q HA 0.237 4.577 4.340 0.000 0.000 0.262 288 Q C -0.429 175.026 176.000 -0.908 0.000 0.961 288 Q CA -0.603 54.776 55.803 -0.707 0.000 0.882 288 Q CB 0.919 29.439 28.738 -0.363 0.000 1.264 288 Q HN 0.516 nan 8.270 nan 0.000 0.446 289 F N 2.441 122.208 119.950 -0.305 0.000 2.135 289 F HA 0.063 4.590 4.527 0.000 0.000 0.280 289 F C 1.866 177.709 175.800 0.072 0.000 1.109 289 F CA 0.818 58.829 58.000 0.017 0.000 1.163 289 F CB -0.541 38.628 39.000 0.281 0.000 1.062 289 F HN 0.591 nan 8.300 nan 0.000 0.496 290 N N -0.348 118.591 118.700 0.399 0.000 2.143 290 N HA -0.099 4.641 4.740 0.000 0.000 0.190 290 N C 0.824 176.411 175.510 0.128 0.000 1.058 290 N CA 2.116 55.312 53.050 0.243 0.000 0.860 290 N CB 0.056 38.703 38.487 0.267 0.000 1.044 290 N HN 0.445 nan 8.380 nan 0.000 0.445 291 E N -3.640 116.636 120.200 0.127 0.000 1.428 291 E HA 0.043 4.394 4.350 0.000 0.000 0.193 291 E C 0.454 177.081 176.600 0.044 0.000 0.800 291 E CA -0.145 56.283 56.400 0.047 0.000 1.037 291 E CB -0.378 29.334 29.700 0.020 0.000 4.011 291 E HN 0.143 nan 8.360 nan 0.000 0.600 292 R N -0.150 120.407 120.500 0.094 0.000 2.509 292 R HA 0.244 4.584 4.340 0.000 0.000 0.297 292 R C -0.881 175.532 176.300 0.188 0.000 0.951 292 R CA -0.065 56.050 56.100 0.025 0.000 1.103 292 R CB 0.795 31.014 30.300 -0.136 0.000 1.283 292 R HN 0.076 nan 8.270 nan 0.000 0.534 293 W N 1.273 122.633 121.300 0.101 0.000 2.600 293 W HA 0.492 5.152 4.660 0.000 0.000 0.325 293 W C -1.275 175.345 176.519 0.167 0.000 1.034 293 W CA -0.869 56.602 57.345 0.210 0.000 1.226 293 W CB 1.168 30.797 29.460 0.281 0.000 1.379 293 W HN -0.375 nan 8.180 nan 0.000 0.466 294 V N 6.118 125.916 119.914 -0.193 0.000 2.876 294 V HA 0.694 4.814 4.120 0.000 0.000 0.312 294 V C -0.814 174.997 176.094 -0.471 0.000 1.085 294 V CA -1.170 60.949 62.300 -0.303 0.000 0.945 294 V CB 1.656 33.348 31.823 -0.219 0.000 1.017 294 V HN 0.251 nan 8.190 nan 0.000 0.428 295 V N 2.155 121.860 119.914 -0.349 0.000 2.656 295 V HA 0.925 5.045 4.120 0.000 0.000 0.307 295 V C -0.026 175.955 176.094 -0.188 0.000 1.051 295 V CA -0.438 61.701 62.300 -0.268 0.000 0.893 295 V CB 1.883 33.629 31.823 -0.128 0.000 0.999 295 V HN 1.118 nan 8.190 nan 0.000 0.426 296 A N 3.159 125.874 122.820 -0.176 0.000 2.386 296 A HA 1.016 5.336 4.320 0.000 0.000 0.311 296 A C -0.481 177.093 177.584 -0.017 0.000 1.068 296 A CA -0.316 51.653 52.037 -0.113 0.000 0.743 296 A CB 1.877 20.751 19.000 -0.210 0.000 1.258 296 A HN 1.555 nan 8.150 nan 0.000 0.429 297 A N 1.622 124.454 122.820 0.020 0.000 2.374 297 A HA 0.761 5.081 4.320 0.000 0.000 0.305 297 A C -1.419 176.192 177.584 0.045 0.000 1.053 297 A CA -0.370 51.689 52.037 0.037 0.000 0.726 297 A CB 1.472 20.491 19.000 0.032 0.000 1.229 297 A HN 0.756 nan 8.150 nan 0.000 0.431 298 D N 0.635 121.059 120.400 0.040 0.000 2.645 298 D HA 0.705 5.345 4.640 0.000 0.000 0.228 298 D C -1.184 175.119 176.300 0.005 0.000 1.148 298 D CA -0.087 53.929 54.000 0.026 0.000 0.860 298 D CB 1.697 42.513 40.800 0.027 0.000 1.548 298 D HN 0.434 nan 8.370 nan 0.000 0.460 299 I N 1.532 122.097 120.570 -0.009 0.000 2.468 299 I HA 0.341 4.511 4.170 0.000 0.000 0.284 299 I C -0.229 175.859 176.117 -0.048 0.000 1.038 299 I CA -0.838 60.447 61.300 -0.025 0.000 1.083 299 I CB 1.787 39.777 38.000 -0.017 0.000 1.223 299 I HN -0.060 nan 8.210 nan 0.000 0.443 300 K N 4.854 125.211 120.400 -0.073 0.000 2.164 300 K HA 0.618 4.938 4.320 0.000 0.000 0.258 300 K C -0.858 175.656 176.600 -0.144 0.000 0.951 300 K CA -0.915 55.306 56.287 -0.111 0.000 0.844 300 K CB 1.891 34.316 32.500 -0.126 0.000 1.099 300 K HN 0.443 nan 8.250 nan 0.000 0.435 301 R N 2.337 122.707 120.500 -0.216 0.000 2.472 301 R HA 0.348 4.688 4.340 0.000 0.000 0.294 301 R C -1.583 174.390 176.300 -0.545 0.000 1.243 301 R CA -0.276 55.637 56.100 -0.311 0.000 1.023 301 R CB 1.228 31.351 30.300 -0.295 0.000 1.157 301 R HN 0.622 nan 8.270 nan 0.000 0.530 302 A N 4.688 127.280 122.820 -0.380 0.000 2.302 302 A HA 0.240 4.560 4.320 0.000 0.000 0.295 302 A C -0.606 176.772 177.584 -0.343 0.000 1.235 302 A CA -0.321 51.467 52.037 -0.416 0.000 0.876 302 A CB -0.204 18.625 19.000 -0.286 0.000 1.133 302 A HN 0.840 nan 8.150 nan 0.000 0.533 303 Y N 2.271 122.471 120.300 -0.167 0.000 3.028 303 Y HA -0.024 4.526 4.550 0.000 0.000 0.381 303 Y C 0.827 176.661 175.900 -0.109 0.000 1.139 303 Y CA -0.175 57.869 58.100 -0.093 0.000 2.013 303 Y CB -0.368 38.051 38.460 -0.068 0.000 2.146 303 Y HN 0.955 nan 8.280 nan 0.000 0.412 304 W N 0.276 121.604 121.300 0.048 0.000 2.355 304 W HA -0.155 4.506 4.660 0.000 0.000 0.309 304 W C 2.452 179.018 176.519 0.077 0.000 1.206 304 W CA 1.290 58.611 57.345 -0.040 0.000 1.284 304 W CB -0.497 28.851 29.460 -0.188 0.000 1.145 304 W HN 0.402 nan 8.180 nan 0.000 0.502 305 G N -0.659 108.371 108.800 0.384 0.000 2.605 305 G HA2 -0.306 3.654 3.960 0.000 0.000 0.222 305 G HA3 -0.306 3.654 3.960 0.000 0.000 0.222 305 G C 1.102 176.147 174.900 0.243 0.000 1.092 305 G CA 1.431 46.715 45.100 0.306 0.000 0.730 305 G HN 0.249 nan 8.290 nan 0.000 0.588 306 D N -0.309 120.215 120.400 0.207 0.000 2.339 306 D HA 0.077 4.717 4.640 0.000 0.000 0.217 306 D C 0.241 176.635 176.300 0.156 0.000 1.050 306 D CA -0.033 54.047 54.000 0.133 0.000 0.856 306 D CB 0.399 41.230 40.800 0.051 0.000 0.922 306 D HN 0.042 nan 8.370 nan 0.000 0.518 307 V N 3.066 123.125 119.914 0.242 0.000 2.322 307 V HA 0.060 4.180 4.120 0.000 0.000 0.258 307 V C 1.226 177.502 176.094 0.302 0.000 1.074 307 V CA 0.072 62.537 62.300 0.274 0.000 0.909 307 V CB 0.982 33.045 31.823 0.401 0.000 1.090 307 V HN 0.091 nan 8.190 nan 0.000 0.486 308 M N 0.589 120.326 119.600 0.228 0.000 2.653 308 M HA 0.239 4.719 4.480 0.000 0.000 0.259 308 M C 0.846 177.271 176.300 0.208 0.000 1.244 308 M CA 0.112 55.538 55.300 0.210 0.000 1.163 308 M CB -0.503 32.176 32.600 0.132 0.000 1.309 308 M HN 0.475 nan 8.290 nan 0.000 0.509 312 N N -0.738 117.793 118.700 -0.281 0.000 3.550 312 N HA 0.898 5.638 4.740 0.000 0.000 0.345 312 N C -1.683 173.744 175.510 -0.138 0.000 1.647 312 N CA -0.399 52.550 53.050 -0.168 0.000 0.737 312 N CB 1.796 40.209 38.487 -0.123 0.000 2.178 312 N HN 0.545 nan 8.380 nan 0.000 0.638 313 V N -0.019 119.836 119.914 -0.098 0.000 2.770 313 V HA 0.620 4.740 4.120 0.000 0.000 0.280 313 V C -1.551 174.523 176.094 -0.032 0.000 1.189 313 V CA -0.925 61.321 62.300 -0.089 0.000 0.932 313 V CB 1.235 32.957 31.823 -0.169 0.000 1.065 313 V HN 0.818 nan 8.190 nan 0.000 0.462 314 A N 5.222 128.047 122.820 0.008 0.000 2.267 314 A HA 0.876 5.196 4.320 0.000 0.000 0.315 314 A C -1.147 176.515 177.584 0.130 0.000 1.297 314 A CA -0.375 51.693 52.037 0.053 0.000 0.865 314 A CB 0.639 19.646 19.000 0.011 0.000 1.165 314 A HN 0.946 nan 8.150 nan 0.000 0.513 315 F N 3.325 123.304 119.950 0.050 0.000 2.458 315 F HA 0.784 5.311 4.527 0.000 0.000 0.336 315 F C -0.736 175.104 175.800 0.067 0.000 1.114 315 F CA -1.109 56.949 58.000 0.096 0.000 0.987 315 F CB 1.024 40.161 39.000 0.228 0.000 1.130 315 F HN 0.496 nan 8.300 nan 0.000 0.458 316 I N 5.423 125.513 120.570 -0.800 0.000 2.607 316 I HA 0.515 4.685 4.170 0.000 0.000 0.290 316 I C -1.230 174.467 176.117 -0.700 0.000 1.129 316 I CA -0.124 60.836 61.300 -0.566 0.000 1.042 316 I CB 1.852 39.707 38.000 -0.241 0.000 1.242 316 I HN 0.802 nan 8.210 nan 0.000 0.421 317 S N 4.329 119.767 115.700 -0.437 0.000 2.740 317 S HA 0.414 4.884 4.470 0.000 0.000 0.300 317 S C 0.268 174.800 174.600 -0.115 0.000 1.147 317 S CA -0.560 57.485 58.200 -0.259 0.000 0.871 317 S CB 1.705 64.824 63.200 -0.134 0.000 1.173 317 S HN 0.600 nan 8.310 nan 0.000 0.510 318 Q N -0.105 119.655 119.800 -0.066 0.000 2.224 318 Q HA 0.252 4.593 4.340 0.000 0.000 0.203 318 Q C 1.502 177.488 176.000 -0.023 0.000 0.970 318 Q CA 1.403 57.182 55.803 -0.039 0.000 0.865 318 Q CB -0.685 28.038 28.738 -0.025 0.000 0.922 318 Q HN 0.744 nan 8.270 nan 0.000 0.445 319 L N -1.536 119.680 121.223 -0.011 0.000 2.509 319 L HA 0.267 4.607 4.340 0.000 0.000 0.222 319 L C 0.816 177.692 176.870 0.010 0.000 1.123 319 L CA 0.316 55.157 54.840 0.003 0.000 0.856 319 L CB 0.188 42.255 42.059 0.013 0.000 0.985 319 L HN 0.287 nan 8.230 nan 0.000 0.456 320 G N -1.225 107.577 108.800 0.004 0.000 2.359 320 G HA2 0.304 4.265 3.960 0.000 0.000 0.303 320 G HA3 0.304 4.265 3.960 0.000 0.000 0.303 320 G C -1.081 173.838 174.900 0.031 0.000 1.293 320 G CA -0.454 44.655 45.100 0.016 0.000 0.964 320 G HN 0.160 nan 8.290 nan 0.000 0.531 321 G N -1.175 107.663 108.800 0.063 0.000 2.725 321 G HA2 0.893 4.853 3.960 0.000 0.000 0.288 321 G HA3 0.893 4.853 3.960 0.000 0.000 0.288 321 G C -0.654 174.367 174.900 0.201 0.000 1.399 321 G CA -0.157 45.025 45.100 0.136 0.000 0.859 321 G HN 1.623 nan 8.290 nan 0.000 0.479 322 I N -1.345 119.416 120.570 0.318 0.000 2.608 322 I HA 0.645 4.815 4.170 0.000 0.000 0.295 322 I C -1.855 174.385 176.117 0.205 0.000 1.049 322 I CA -0.970 60.470 61.300 0.233 0.000 1.063 322 I CB 2.686 40.833 38.000 0.245 0.000 1.248 322 I HN 0.347 nan 8.210 nan 0.000 0.424 323 D N 5.395 125.864 120.400 0.114 0.000 2.502 323 D HA 0.520 5.160 4.640 0.000 0.000 0.249 323 D C -1.363 174.952 176.300 0.025 0.000 1.092 323 D CA -0.343 53.694 54.000 0.062 0.000 0.839 323 D CB 2.703 43.523 40.800 0.034 0.000 1.264 323 D HN 0.423 nan 8.370 nan 0.000 0.511 324 V N 2.214 122.119 119.914 -0.014 0.000 2.409 324 V HA 0.682 4.802 4.120 0.000 0.000 0.291 324 V C 0.290 176.344 176.094 -0.066 0.000 1.020 324 V CA -1.000 61.275 62.300 -0.042 0.000 0.848 324 V CB 1.205 32.982 31.823 -0.077 0.000 0.990 324 V HN 0.717 nan 8.190 nan 0.000 0.430 325 A N 6.558 129.340 122.820 -0.064 0.000 2.540 325 A HA 0.780 5.100 4.320 0.000 0.000 0.340 325 A C -0.514 177.010 177.584 -0.100 0.000 1.424 325 A CA -0.403 51.581 52.037 -0.088 0.000 0.940 325 A CB -0.105 18.849 19.000 -0.076 0.000 1.149 325 A HN 0.955 nan 8.150 nan 0.000 0.505 326 L N 1.886 123.039 121.223 -0.117 0.000 2.277 326 L HA 0.603 4.943 4.340 0.000 0.000 0.284 326 L C -2.551 174.203 176.870 -0.193 0.000 1.028 326 L CA -2.039 52.734 54.840 -0.112 0.000 0.835 326 L CB 0.805 42.826 42.059 -0.063 0.000 1.215 326 L HN 0.246 nan 8.230 nan 0.000 0.425 327 P HA 0.185 nan 4.420 nan 0.000 0.281 327 P C 0.216 177.317 177.300 -0.332 0.000 1.286 327 P CA -0.032 62.857 63.100 -0.351 0.000 0.772 327 P CB 0.656 32.223 31.700 -0.222 0.000 0.862 328 H N 4.105 123.004 119.070 -0.285 0.000 3.577 328 H HA -0.094 4.462 4.556 0.000 0.000 0.298 328 H C 0.501 175.568 175.328 -0.436 0.000 0.982 328 H CA 0.912 56.592 56.048 -0.612 0.000 0.971 328 H CB -0.446 28.538 29.762 -1.297 0.000 1.750 328 H HN 0.485 nan 8.280 nan 0.000 1.079 329 R N -0.615 119.767 120.500 -0.196 0.000 2.612 329 R HA -0.112 4.228 4.340 0.000 0.000 0.279 329 R C -1.595 174.739 176.300 0.055 0.000 1.041 329 R CA 0.082 56.156 56.100 -0.043 0.000 0.634 329 R CB -1.878 28.402 30.300 -0.034 0.000 1.516 329 R HN 0.463 nan 8.270 nan 0.000 0.359 330 Y N 1.543 121.916 120.300 0.122 0.000 2.308 330 Y HA 0.280 4.831 4.550 0.000 0.000 0.329 330 Y C 1.169 177.147 175.900 0.130 0.000 1.111 330 Y CA -0.683 57.470 58.100 0.088 0.000 1.179 330 Y CB 1.515 40.036 38.460 0.103 0.000 1.201 330 Y HN 0.180 nan 8.280 nan 0.000 0.483 331 Q N 1.740 121.725 119.800 0.308 0.000 2.323 331 Q HA 0.313 4.653 4.340 0.000 0.000 0.271 331 Q C -1.698 174.450 176.000 0.245 0.000 1.048 331 Q CA -1.330 54.613 55.803 0.233 0.000 0.792 331 Q CB 2.085 30.921 28.738 0.163 0.000 1.280 331 Q HN 0.511 nan 8.270 nan 0.000 0.441 332 D N 2.218 122.765 120.400 0.246 0.000 2.629 332 D HA -0.027 4.613 4.640 0.000 0.000 0.228 332 D C -0.409 175.995 176.300 0.173 0.000 1.127 332 D CA 0.677 54.815 54.000 0.231 0.000 0.855 332 D CB 0.704 41.637 40.800 0.222 0.000 1.180 332 D HN 0.559 nan 8.370 nan 0.000 0.484 333 I N 0.535 121.200 120.570 0.159 0.000 2.707 333 I HA 0.327 4.497 4.170 0.000 0.000 0.309 333 I C -0.551 175.569 176.117 0.005 0.000 1.001 333 I CA -0.356 61.009 61.300 0.108 0.000 1.129 333 I CB 1.422 39.511 38.000 0.148 0.000 1.308 333 I HN 0.135 nan 8.210 nan 0.000 0.466 334 T N 5.664 120.211 114.554 -0.012 0.000 2.879 334 T HA 0.497 4.847 4.350 0.000 0.000 0.290 334 T C -0.887 173.772 174.700 -0.068 0.000 0.993 334 T CA -0.396 61.670 62.100 -0.056 0.000 0.975 334 T CB 1.683 70.520 68.868 -0.051 0.000 0.981 334 T HN 0.323 nan 8.240 nan 0.000 0.439 335 V N 1.890 121.756 119.914 -0.079 0.000 2.495 335 V HA 0.874 4.995 4.120 0.000 0.000 0.298 335 V C -0.089 175.974 176.094 -0.052 0.000 1.031 335 V CA -1.072 61.187 62.300 -0.067 0.000 0.871 335 V CB 1.507 33.275 31.823 -0.091 0.000 0.988 335 V HN 1.070 nan 8.190 nan 0.000 0.432 336 A N 3.036 125.841 122.820 -0.024 0.000 2.291 336 A HA 0.825 5.146 4.320 0.000 0.000 0.311 336 A C -0.217 177.377 177.584 0.017 0.000 1.224 336 A CA -0.413 51.627 52.037 0.006 0.000 0.821 336 A CB 1.458 20.476 19.000 0.030 0.000 1.172 336 A HN 0.863 nan 8.150 nan 0.000 0.494 337 S N 2.446 118.155 115.700 0.014 0.000 2.542 337 S HA 0.807 5.277 4.470 0.000 0.000 0.293 337 S C -0.905 173.729 174.600 0.057 0.000 1.089 337 S CA -0.548 57.663 58.200 0.017 0.000 0.961 337 S CB 0.970 64.164 63.200 -0.010 0.000 1.062 337 S HN 1.025 nan 8.310 nan 0.000 0.483 338 I N 2.797 123.417 120.570 0.084 0.000 2.686 338 I HA 0.802 4.972 4.170 0.000 0.000 0.295 338 I C -0.483 175.673 176.117 0.065 0.000 1.114 338 I CA -0.423 60.925 61.300 0.080 0.000 1.038 338 I CB 1.819 39.884 38.000 0.108 0.000 1.238 338 I HN 0.830 nan 8.210 nan 0.000 0.420 339 G N 3.918 112.727 108.800 0.015 0.000 2.667 339 G HA2 0.607 4.567 3.960 0.000 0.000 0.298 339 G HA3 0.607 4.567 3.960 0.000 0.000 0.298 339 G C -1.557 173.297 174.900 -0.076 0.000 1.377 339 G CA -0.340 44.754 45.100 -0.009 0.000 0.964 339 G HN 0.493 nan 8.290 nan 0.000 0.493 340 T N 0.004 114.533 114.554 -0.041 0.000 2.863 340 T HA 0.752 5.102 4.350 0.000 0.000 0.285 340 T C -0.347 174.372 174.700 0.031 0.000 1.009 340 T CA -0.060 62.021 62.100 -0.031 0.000 0.989 340 T CB 1.587 70.525 68.868 0.116 0.000 1.004 340 T HN 1.152 nan 8.240 nan 0.000 0.455 341 A N 2.853 125.701 122.820 0.046 0.000 2.393 341 A HA 0.770 5.090 4.320 0.000 0.000 0.306 341 A C -1.985 175.823 177.584 0.374 0.000 1.050 341 A CA -0.587 51.533 52.037 0.138 0.000 0.724 341 A CB 1.235 20.252 19.000 0.029 0.000 1.248 341 A HN 0.791 nan 8.150 nan 0.000 0.424 342 Y N 1.578 122.006 120.300 0.214 0.000 2.354 342 Y HA 0.421 4.971 4.550 0.000 0.000 0.330 342 Y C -0.385 175.617 175.900 0.170 0.000 1.011 342 Y CA -0.740 57.517 58.100 0.263 0.000 1.099 342 Y CB 1.769 40.356 38.460 0.212 0.000 1.179 342 Y HN 0.616 nan 8.280 nan 0.000 0.442 343 K N 6.359 126.597 120.400 -0.272 0.000 2.171 343 K HA 0.015 4.336 4.320 0.000 0.000 0.274 343 K C -0.157 176.139 176.600 -0.507 0.000 1.110 343 K CA -0.042 56.086 56.287 -0.264 0.000 0.952 343 K CB 0.335 32.735 32.500 -0.167 0.000 1.309 343 K HN 0.780 nan 8.250 nan 0.000 0.414 344 Y N 3.170 123.217 120.300 -0.421 0.000 2.365 344 Y HA -0.003 4.547 4.550 0.000 0.000 0.293 344 Y C 0.196 175.994 175.900 -0.169 0.000 1.119 344 Y CA 1.066 59.000 58.100 -0.277 0.000 1.203 344 Y CB 0.504 38.961 38.460 -0.006 0.000 1.026 344 Y HN 0.496 nan 8.280 nan 0.000 0.549 345 N N -1.497 117.142 118.700 -0.102 0.000 3.167 345 N HA 0.062 4.802 4.740 0.000 0.000 0.323 345 N C -0.010 175.435 175.510 -0.108 0.000 1.478 345 N CA -0.549 52.411 53.050 -0.150 0.000 0.753 345 N CB 0.663 39.087 38.487 -0.106 0.000 1.721 345 N HN -0.035 nan 8.380 nan 0.000 0.618 346 N N 0.533 119.186 118.700 -0.078 0.000 2.446 346 N HA -0.077 4.663 4.740 0.000 0.000 0.179 346 N C -0.699 174.803 175.510 -0.013 0.000 1.054 346 N CA 1.074 54.100 53.050 -0.041 0.000 0.905 346 N CB 0.105 38.580 38.487 -0.019 0.000 0.973 346 N HN 0.519 nan 8.380 nan 0.000 0.448 347 D N -0.401 119.982 120.400 -0.029 0.000 2.636 347 D HA 0.154 4.794 4.640 0.000 0.000 0.270 347 D C -0.599 175.634 176.300 -0.113 0.000 1.430 347 D CA -0.338 53.665 54.000 0.005 0.000 0.796 347 D CB -0.315 40.561 40.800 0.126 0.000 1.117 347 D HN 0.017 nan 8.370 nan 0.000 0.480 348 L N 0.540 121.680 121.223 -0.139 0.000 2.406 348 L HA 0.649 4.989 4.340 0.000 0.000 0.272 348 L C -1.071 175.791 176.870 -0.012 0.000 0.980 348 L CA 0.141 54.885 54.840 -0.160 0.000 0.831 348 L CB 2.191 44.123 42.059 -0.212 0.000 1.253 348 L HN -0.088 nan 8.230 nan 0.000 0.406 349 T N 5.220 119.786 114.554 0.020 0.000 2.940 349 T HA 0.721 5.071 4.350 0.000 0.000 0.288 349 T C -0.802 173.951 174.700 0.089 0.000 1.033 349 T CA -0.510 61.630 62.100 0.067 0.000 1.033 349 T CB 1.447 70.361 68.868 0.078 0.000 1.079 349 T HN 0.459 nan 8.240 nan 0.000 0.496 350 L N 2.097 123.405 121.223 0.141 0.000 2.409 350 L HA 0.614 4.954 4.340 0.000 0.000 0.272 350 L C -0.206 176.744 176.870 0.134 0.000 0.980 350 L CA -0.832 54.080 54.840 0.120 0.000 0.826 350 L CB 2.051 44.171 42.059 0.102 0.000 1.268 350 L HN 0.418 nan 8.230 nan 0.000 0.407 351 R N 2.110 122.665 120.500 0.090 0.000 2.854 351 R HA 0.953 5.294 4.340 0.000 0.000 0.271 351 R C -1.080 175.211 176.300 -0.014 0.000 0.996 351 R CA -0.806 55.334 56.100 0.067 0.000 0.961 351 R CB 2.554 32.908 30.300 0.090 0.000 1.182 351 R HN 0.711 nan 8.270 nan 0.000 0.479 352 A N 0.359 123.146 122.820 -0.054 0.000 2.599 352 A HA 0.798 5.119 4.320 0.000 0.000 0.294 352 A C -1.211 176.334 177.584 -0.066 0.000 1.055 352 A CA -0.213 51.711 52.037 -0.189 0.000 0.683 352 A CB 1.992 20.704 19.000 -0.479 0.000 1.278 352 A HN 0.833 nan 8.150 nan 0.000 0.412 353 G N -1.039 107.752 108.800 -0.015 0.000 2.554 353 G HA2 0.674 4.634 3.960 0.000 0.000 0.306 353 G HA3 0.674 4.634 3.960 0.000 0.000 0.306 353 G C -2.113 172.905 174.900 0.196 0.000 1.320 353 G CA -0.169 44.978 45.100 0.079 0.000 0.800 353 G HN 1.956 nan 8.290 nan 0.000 0.481 354 Y N -0.169 120.159 120.300 0.047 0.000 2.519 354 Y HA 0.748 5.298 4.550 0.000 0.000 0.336 354 Y C -0.700 175.253 175.900 0.088 0.000 1.089 354 Y CA -0.830 57.310 58.100 0.067 0.000 1.025 354 Y CB 2.197 40.677 38.460 0.034 0.000 1.318 354 Y HN 0.848 nan 8.280 nan 0.000 0.452 355 S N 4.860 120.162 115.700 -0.663 0.000 2.568 355 S HA 0.615 5.085 4.470 0.000 0.000 0.293 355 S C -2.212 171.976 174.600 -0.687 0.000 1.089 355 S CA -0.433 57.485 58.200 -0.471 0.000 0.945 355 S CB 1.006 64.125 63.200 -0.135 0.000 1.077 355 S HN 0.695 nan 8.310 nan 0.000 0.485 356 Y N 1.973 122.030 120.300 -0.405 0.000 2.331 356 Y HA 0.592 5.143 4.550 0.000 0.000 0.326 356 Y C -0.236 175.618 175.900 -0.077 0.000 1.020 356 Y CA -0.892 57.071 58.100 -0.228 0.000 1.136 356 Y CB 1.237 39.637 38.460 -0.101 0.000 1.157 356 Y HN 0.925 nan 8.280 nan 0.000 0.444 357 A N 4.734 127.772 122.820 0.363 0.000 2.263 357 A HA 0.831 5.151 4.320 0.000 0.000 0.318 357 A C -1.130 176.555 177.584 0.168 0.000 1.111 357 A CA -0.434 51.709 52.037 0.176 0.000 0.901 357 A CB 2.142 21.243 19.000 0.169 0.000 1.280 357 A HN 0.804 nan 8.150 nan 0.000 0.503 366 I N -1.677 118.885 120.570 -0.014 0.000 2.041 366 I HA 0.359 4.529 4.170 0.000 0.000 0.314 366 I C -0.734 175.374 176.117 -0.016 0.000 0.431 366 I CA -0.112 61.183 61.300 -0.008 0.000 3.271 366 I CB 1.311 39.313 38.000 0.003 0.000 1.549 366 I HN -0.054 nan 8.210 nan 0.000 0.546 367 L N 3.173 124.384 121.223 -0.020 0.000 3.133 367 L HA -0.085 4.255 4.340 0.000 0.000 0.697 367 L C -1.949 174.902 176.870 -0.033 0.000 1.093 367 L CA -0.202 54.619 54.840 -0.032 0.000 1.305 367 L CB -0.677 41.366 42.059 -0.027 0.000 1.841 367 L HN 0.382 nan 8.230 nan 0.000 0.896 368 P HA -0.210 nan 4.420 nan 0.000 0.219 368 P C 1.324 178.690 177.300 0.111 0.000 1.145 368 P CA 1.603 64.674 63.100 -0.049 0.000 0.813 368 P CB 0.260 31.761 31.700 -0.331 0.000 0.771 369 V N -1.416 118.534 119.914 0.059 0.000 3.174 369 V HA -0.001 4.119 4.120 0.000 0.000 0.254 369 V C 1.251 177.371 176.094 0.044 0.000 1.120 369 V CA 0.893 63.267 62.300 0.123 0.000 1.114 369 V CB -0.271 31.596 31.823 0.073 0.000 0.756 369 V HN -0.065 nan 8.190 nan 0.000 0.467 370 I N 1.668 122.241 120.570 0.005 0.000 2.555 370 I HA 0.370 4.540 4.170 0.000 0.000 0.275 370 I C -2.574 173.522 176.117 -0.035 0.000 1.082 370 I CA -2.339 58.949 61.300 -0.020 0.000 1.167 370 I CB 1.080 39.064 38.000 -0.027 0.000 1.312 370 I HN 0.088 nan 8.210 nan 0.000 0.493 371 P HA 0.355 nan 4.420 nan 0.000 0.275 371 P C -0.276 177.009 177.300 -0.025 0.000 1.228 371 P CA -0.427 62.619 63.100 -0.090 0.000 0.786 371 P CB 0.860 32.367 31.700 -0.321 0.000 0.927 372 A N 2.900 125.711 122.820 -0.015 0.000 2.366 372 A HA 0.382 4.703 4.320 0.000 0.000 0.249 372 A C -0.266 177.323 177.584 0.007 0.000 1.084 372 A CA -0.311 51.670 52.037 -0.093 0.000 0.794 372 A CB -0.486 18.404 19.000 -0.183 0.000 1.034 372 A HN 0.589 nan 8.150 nan 0.000 0.491 373 Y N 0.150 120.494 120.300 0.074 0.000 2.457 373 Y HA 0.495 5.045 4.550 0.000 0.000 0.341 373 Y C -0.128 175.825 175.900 0.089 0.000 1.240 373 Y CA -1.146 57.019 58.100 0.108 0.000 1.437 373 Y CB -0.156 38.353 38.460 0.082 0.000 1.328 373 Y HN 0.463 nan 8.280 nan 0.000 0.588 374 L N 3.385 124.814 121.223 0.343 0.000 2.371 374 L HA 0.245 4.585 4.340 0.000 0.000 0.272 374 L C 1.527 178.498 176.870 0.169 0.000 1.124 374 L CA -0.448 54.453 54.840 0.102 0.000 0.816 374 L CB 0.963 42.932 42.059 -0.150 0.000 1.129 374 L HN 0.823 nan 8.230 nan 0.000 0.448 375 K N 1.480 121.919 120.400 0.066 0.000 2.025 375 K HA 0.020 4.340 4.320 0.000 0.000 0.207 375 K C 0.430 177.036 176.600 0.011 0.000 1.049 375 K CA 1.222 57.583 56.287 0.124 0.000 0.933 375 K CB 0.302 32.870 32.500 0.113 0.000 0.714 375 K HN 0.507 nan 8.250 nan 0.000 0.438 376 R N -0.479 119.904 120.500 -0.194 0.000 2.854 376 R HA 0.373 4.713 4.340 0.000 0.000 0.271 376 R C -0.868 175.129 176.300 -0.504 0.000 0.996 376 R CA -0.784 55.161 56.100 -0.257 0.000 0.961 376 R CB 1.705 31.926 30.300 -0.133 0.000 1.182 376 R HN 0.169 nan 8.270 nan 0.000 0.479 377 H N 0.103 119.146 119.070 -0.046 0.000 2.954 377 H HA 0.313 4.869 4.556 0.000 0.000 0.361 377 H C -1.287 174.134 175.328 0.156 0.000 1.122 377 H CA -0.634 55.450 56.048 0.060 0.000 1.217 377 H CB 2.281 32.053 29.762 0.017 0.000 1.776 377 H HN 0.161 nan 8.280 nan 0.000 0.533 378 V N 2.918 123.058 119.914 0.376 0.000 2.407 378 V HA 0.315 4.435 4.120 0.000 0.000 0.291 378 V C 0.358 176.769 176.094 0.528 0.000 1.018 378 V CA -0.670 61.862 62.300 0.388 0.000 0.842 378 V CB 1.608 33.569 31.823 0.231 0.000 0.996 378 V HN 0.931 nan 8.190 nan 0.000 0.426 379 T N 1.196 116.027 114.554 0.462 0.000 2.932 379 T HA 0.862 5.212 4.350 0.000 0.000 0.289 379 T C -1.057 174.007 174.700 0.605 0.000 1.039 379 T CA -0.587 61.822 62.100 0.515 0.000 1.024 379 T CB 1.985 71.020 68.868 0.280 0.000 1.090 379 T HN 0.161 nan 8.240 nan 0.000 0.496 380 F N -0.372 119.705 119.950 0.212 0.000 2.591 380 F HA 0.773 5.300 4.527 0.000 0.000 0.309 380 F C 0.481 176.354 175.800 0.122 0.000 1.098 380 F CA -0.576 57.519 58.000 0.158 0.000 0.937 380 F CB 2.676 41.783 39.000 0.179 0.000 1.250 380 F HN 1.155 nan 8.300 nan 0.000 0.447 381 G N 0.108 109.056 108.800 0.246 0.000 2.690 381 G HA2 0.673 4.633 3.960 0.000 0.000 0.293 381 G HA3 0.673 4.633 3.960 0.000 0.000 0.293 381 G C -1.449 173.538 174.900 0.145 0.000 1.399 381 G CA -0.831 44.376 45.100 0.177 0.000 0.890 381 G HN 0.924 nan 8.290 nan 0.000 0.485 382 G N -0.751 108.127 108.800 0.130 0.000 2.706 382 G HA2 0.630 4.590 3.960 0.000 0.000 0.297 382 G HA3 0.630 4.590 3.960 0.000 0.000 0.297 382 G C -1.624 173.341 174.900 0.108 0.000 1.403 382 G CA -0.473 44.693 45.100 0.111 0.000 0.954 382 G HN 0.650 nan 8.290 nan 0.000 0.500 383 E N 0.218 120.476 120.200 0.097 0.000 2.256 383 E HA 0.574 4.924 4.350 0.000 0.000 0.268 383 E C -1.997 174.671 176.600 0.114 0.000 0.877 383 E CA -0.962 55.500 56.400 0.104 0.000 0.757 383 E CB 2.478 32.236 29.700 0.097 0.000 1.183 383 E HN 0.548 nan 8.360 nan 0.000 0.418 384 Y N 3.684 123.949 120.300 -0.058 0.000 2.354 384 Y HA 0.280 4.830 4.550 0.000 0.000 0.330 384 Y C -1.712 174.019 175.900 -0.283 0.000 1.011 384 Y CA -1.082 56.929 58.100 -0.150 0.000 1.099 384 Y CB 1.295 39.647 38.460 -0.179 0.000 1.179 384 Y HN 0.577 nan 8.280 nan 0.000 0.442 385 D N 4.492 124.999 120.400 0.178 0.000 2.492 385 D HA 0.196 4.836 4.640 0.000 0.000 0.248 385 D C -0.135 176.140 176.300 -0.041 0.000 1.101 385 D CA -0.636 53.335 54.000 -0.049 0.000 0.840 385 D CB 0.819 41.656 40.800 0.062 0.000 1.209 385 D HN 0.389 nan 8.370 nan 0.000 0.524 386 F N 0.444 120.449 119.950 0.092 0.000 2.134 386 F HA -0.029 4.498 4.527 0.000 0.000 0.299 386 F C 1.081 176.933 175.800 0.088 0.000 1.097 386 F CA 0.830 58.859 58.000 0.048 0.000 1.264 386 F CB 0.089 39.087 39.000 -0.004 0.000 1.001 386 F HN 0.176 nan 8.300 nan 0.000 0.479 387 D N -0.439 120.116 120.400 0.258 0.000 2.727 387 D HA 0.135 4.775 4.640 0.000 0.000 0.264 387 D C 0.792 177.173 176.300 0.134 0.000 1.101 387 D CA -0.398 53.705 54.000 0.171 0.000 1.122 387 D CB 0.863 41.749 40.800 0.144 0.000 1.390 387 D HN -0.080 nan 8.370 nan 0.000 0.606 388 K N 0.008 120.475 120.400 0.112 0.000 2.458 388 K HA 0.070 4.390 4.320 0.000 0.000 0.194 388 K C -0.219 176.446 176.600 0.107 0.000 1.024 388 K CA 0.750 57.100 56.287 0.104 0.000 1.108 388 K CB 0.376 32.935 32.500 0.099 0.000 0.846 388 K HN 0.209 nan 8.250 nan 0.000 0.518 389 D N 0.278 120.736 120.400 0.096 0.000 2.489 389 D HA 0.068 4.708 4.640 0.000 0.000 0.231 389 D C -0.427 175.916 176.300 0.071 0.000 1.114 389 D CA 0.031 54.071 54.000 0.066 0.000 0.842 389 D CB 0.871 41.657 40.800 -0.023 0.000 1.133 389 D HN -0.010 nan 8.370 nan 0.000 0.506 390 S N 1.197 116.969 115.700 0.120 0.000 2.474 390 S HA 0.486 4.956 4.470 0.000 0.000 0.321 390 S C -0.143 174.531 174.600 0.122 0.000 1.080 390 S CA -0.600 57.695 58.200 0.158 0.000 1.106 390 S CB 1.650 65.104 63.200 0.423 0.000 0.984 390 S HN 0.045 nan 8.310 nan 0.000 0.464 391 R N 2.294 122.787 120.500 -0.013 0.000 2.686 391 R HA 0.649 4.989 4.340 0.000 0.000 0.286 391 R C -1.054 175.275 176.300 0.048 0.000 0.969 391 R CA -0.678 55.428 56.100 0.010 0.000 0.898 391 R CB 1.767 32.085 30.300 0.031 0.000 1.183 391 R HN 0.478 nan 8.270 nan 0.000 0.456 392 I N 2.121 122.728 120.570 0.061 0.000 2.418 392 I HA 0.312 4.482 4.170 0.000 0.000 0.287 392 I C -0.651 175.528 176.117 0.103 0.000 1.008 392 I CA -0.746 60.631 61.300 0.128 0.000 1.104 392 I CB 1.790 39.857 38.000 0.112 0.000 1.264 392 I HN 0.450 nan 8.210 nan 0.000 0.438 393 N N 7.107 125.870 118.700 0.106 0.000 2.321 393 N HA 0.676 5.416 4.740 0.000 0.000 0.299 393 N C -1.196 174.373 175.510 0.098 0.000 1.048 393 N CA -0.630 52.478 53.050 0.097 0.000 0.836 393 N CB 2.865 41.399 38.487 0.078 0.000 1.269 393 N HN 0.229 nan 8.380 nan 0.000 0.486 394 L N 1.098 122.382 121.223 0.102 0.000 2.323 394 L HA 0.872 5.212 4.340 0.000 0.000 0.265 394 L C -0.252 176.679 176.870 0.102 0.000 1.012 394 L CA -0.722 54.177 54.840 0.098 0.000 0.820 394 L CB 1.847 43.969 42.059 0.104 0.000 1.334 394 L HN 0.650 nan 8.230 nan 0.000 0.427 395 A N 1.885 124.759 122.820 0.090 0.000 2.589 395 A HA 0.913 5.233 4.320 0.000 0.000 0.296 395 A C -1.777 175.851 177.584 0.072 0.000 1.062 395 A CA -0.304 51.794 52.037 0.102 0.000 0.686 395 A CB 1.323 20.371 19.000 0.079 0.000 1.282 395 A HN 0.443 nan 8.150 nan 0.000 0.404 396 I N 0.935 121.567 120.570 0.104 0.000 2.563 396 I HA 0.442 4.612 4.170 0.000 0.000 0.285 396 I C -0.031 176.108 176.117 0.037 0.000 1.123 396 I CA -0.054 61.231 61.300 -0.025 0.000 1.059 396 I CB 2.035 39.988 38.000 -0.077 0.000 1.229 396 I HN 0.486 nan 8.210 nan 0.000 0.442 397 S N 6.090 121.756 115.700 -0.057 0.000 2.449 397 S HA 0.750 5.220 4.470 0.000 0.000 0.310 397 S C -1.085 173.545 174.600 0.049 0.000 1.096 397 S CA -0.338 57.932 58.200 0.117 0.000 1.095 397 S CB 0.312 63.557 63.200 0.075 0.000 1.007 397 S HN 0.231 nan 8.310 nan 0.000 0.474 398 F N 3.070 123.107 119.950 0.144 0.000 2.388 398 F HA 0.466 4.993 4.527 0.000 0.000 0.358 398 F C 1.110 176.983 175.800 0.122 0.000 1.122 398 F CA -1.149 56.915 58.000 0.107 0.000 1.056 398 F CB 1.042 40.076 39.000 0.058 0.000 1.155 398 F HN 0.657 nan 8.300 nan 0.000 0.461 399 G N 5.182 114.133 108.800 0.252 0.000 2.394 399 G HA2 0.376 4.336 3.960 0.000 0.000 0.298 399 G HA3 0.376 4.336 3.960 0.000 0.000 0.298 399 G C 0.024 174.867 174.900 -0.096 0.000 1.087 399 G CA -0.587 44.498 45.100 -0.024 0.000 1.035 399 G HN 0.630 nan 8.290 nan 0.000 0.420 400 L N 1.667 122.808 121.223 -0.137 0.000 2.593 400 L HA 0.013 4.354 4.340 0.000 0.000 0.287 400 L C 1.465 178.269 176.870 -0.109 0.000 1.243 400 L CA 0.045 54.838 54.840 -0.078 0.000 0.890 400 L CB 0.341 42.358 42.059 -0.071 0.000 1.134 400 L HN 0.553 nan 8.230 nan 0.000 0.502 401 R N 4.416 124.880 120.500 -0.060 0.000 2.316 401 R HA 0.139 4.479 4.340 0.000 0.000 0.314 401 R C -0.458 175.820 176.300 -0.036 0.000 1.069 401 R CA -0.298 55.767 56.100 -0.057 0.000 0.959 401 R CB 0.494 30.791 30.300 -0.006 0.000 0.987 401 R HN 0.717 nan 8.270 nan 0.000 0.446 402 E N 4.029 124.208 120.200 -0.034 0.000 2.238 402 E HA 0.382 4.732 4.350 0.000 0.000 0.267 402 E C -1.027 175.595 176.600 0.037 0.000 0.887 402 E CA -1.220 55.180 56.400 -0.001 0.000 0.769 402 E CB 1.765 31.460 29.700 -0.008 0.000 1.187 402 E HN 0.373 nan 8.360 nan 0.000 0.416 403 R N 0.477 121.001 120.500 0.040 0.000 2.546 403 R HA 0.715 5.055 4.340 0.000 0.000 0.266 403 R C -1.012 175.318 176.300 0.049 0.000 1.086 403 R CA -0.843 55.291 56.100 0.055 0.000 1.160 403 R CB 1.614 31.942 30.300 0.046 0.000 1.138 403 R HN 0.401 nan 8.270 nan 0.000 0.567 404 V N 1.560 121.506 119.914 0.053 0.000 2.874 404 V HA 0.161 4.282 4.120 0.000 0.000 0.251 404 V C -1.740 174.380 176.094 0.042 0.000 1.750 404 V CA -0.622 61.703 62.300 0.040 0.000 0.858 404 V CB 1.375 33.219 31.823 0.035 0.000 1.228 404 V HN 0.849 nan 8.190 nan 0.000 0.487 405 Q N 4.659 124.477 119.800 0.030 0.000 2.333 405 Q HA 0.692 5.032 4.340 0.000 0.000 0.266 405 Q C -0.433 175.576 176.000 0.016 0.000 1.053 405 Q CA -0.420 55.400 55.803 0.028 0.000 0.890 405 Q CB 2.185 30.936 28.738 0.022 0.000 1.337 405 Q HN 0.646 nan 8.270 nan 0.000 0.474 414 E N 1.820 122.025 120.200 0.009 0.000 2.194 414 E HA -0.191 4.159 4.350 0.000 0.000 0.206 414 E C -0.641 175.959 176.600 -0.000 0.000 1.712 414 E CA 0.303 56.714 56.400 0.019 0.000 0.709 414 E CB -0.546 29.191 29.700 0.061 0.000 0.986 414 E HN 0.470 nan 8.360 nan 0.000 0.310 415 M N 5.416 124.996 119.600 -0.034 0.000 2.055 415 M HA 0.344 4.825 4.480 0.000 0.000 0.346 415 M C -1.287 174.996 176.300 -0.030 0.000 1.074 415 M CA -0.516 54.765 55.300 -0.033 0.000 1.009 415 M CB 0.370 32.937 32.600 -0.056 0.000 1.423 415 M HN 0.284 nan 8.290 nan 0.000 0.410 416 L N 4.658 125.887 121.223 0.010 0.000 2.331 416 L HA 0.727 5.067 4.340 0.000 0.000 0.268 416 L C -0.178 176.722 176.870 0.051 0.000 1.015 416 L CA -1.034 53.832 54.840 0.043 0.000 0.807 416 L CB 1.876 43.989 42.059 0.090 0.000 1.293 416 L HN 0.675 nan 8.230 nan 0.000 0.451 417 R N 0.996 121.551 120.500 0.091 0.000 2.621 417 R HA 0.604 4.944 4.340 0.000 0.000 0.284 417 R C -1.455 174.928 176.300 0.138 0.000 0.998 417 R CA -0.885 55.273 56.100 0.098 0.000 0.895 417 R CB 2.198 32.551 30.300 0.087 0.000 1.195 417 R HN 0.597 nan 8.270 nan 0.000 0.450 418 Q N 1.565 121.435 119.800 0.117 0.000 2.394 418 Q HA 0.468 4.808 4.340 0.000 0.000 0.273 418 Q C -1.435 174.647 176.000 0.137 0.000 1.089 418 Q CA -0.808 55.072 55.803 0.127 0.000 0.812 418 Q CB 2.586 31.384 28.738 0.099 0.000 1.353 418 Q HN 0.868 nan 8.270 nan 0.000 0.438 419 S N 1.723 117.517 115.700 0.157 0.000 2.594 419 S HA 0.546 5.016 4.470 0.000 0.000 0.296 419 S C -1.354 173.369 174.600 0.206 0.000 1.124 419 S CA -0.759 57.534 58.200 0.155 0.000 1.011 419 S CB 1.460 64.748 63.200 0.146 0.000 1.016 419 S HN 0.721 nan 8.310 nan 0.000 0.485 420 H N 1.297 120.402 119.070 0.057 0.000 2.934 420 H HA 0.700 5.257 4.556 0.000 0.000 0.340 420 H C -0.838 174.518 175.328 0.046 0.000 1.008 420 H CA -0.229 55.850 56.048 0.052 0.000 1.317 420 H CB 1.557 31.349 29.762 0.050 0.000 1.670 420 H HN 0.863 nan 8.280 nan 0.000 0.516 421 S N 4.141 119.824 115.700 -0.028 0.000 2.667 421 S HA 0.646 5.116 4.470 0.000 0.000 0.292 421 S C -1.065 173.508 174.600 -0.046 0.000 1.126 421 S CA -0.910 57.210 58.200 -0.133 0.000 0.881 421 S CB 2.602 65.803 63.200 0.003 0.000 1.132 421 S HN 0.738 nan 8.310 nan 0.000 0.492 422 Q N 0.712 120.502 119.800 -0.016 0.000 2.327 422 Q HA 0.476 4.816 4.340 0.000 0.000 0.265 422 Q C -1.916 174.113 176.000 0.048 0.000 0.993 422 Q CA -0.487 55.351 55.803 0.059 0.000 0.885 422 Q CB 1.634 30.435 28.738 0.105 0.000 1.379 422 Q HN 0.857 nan 8.270 nan 0.000 0.408 423 I N 2.266 122.828 120.570 -0.013 0.000 2.676 423 I HA 0.464 4.635 4.170 0.000 0.000 0.309 423 I C -0.580 175.463 176.117 -0.123 0.000 0.990 423 I CA -0.846 60.356 61.300 -0.163 0.000 1.168 423 I CB 1.762 39.620 38.000 -0.237 0.000 1.343 423 I HN 0.557 nan 8.210 nan 0.000 0.482 424 N N 2.835 121.418 118.700 -0.196 0.000 2.500 424 N HA 0.586 5.326 4.740 0.000 0.000 0.291 424 N C -1.417 174.029 175.510 -0.106 0.000 1.092 424 N CA -0.329 52.660 53.050 -0.101 0.000 0.890 424 N CB 2.071 40.529 38.487 -0.047 0.000 1.466 424 N HN 0.659 nan 8.380 nan 0.000 0.507 425 A N 1.753 124.535 122.820 -0.063 0.000 2.303 425 A HA 0.793 5.113 4.320 0.000 0.000 0.320 425 A C -0.864 176.720 177.584 -0.000 0.000 1.192 425 A CA -0.479 51.535 52.037 -0.038 0.000 0.821 425 A CB 0.713 19.689 19.000 -0.039 0.000 1.188 425 A HN 0.376 nan 8.150 nan 0.000 0.492 426 V N 2.369 122.294 119.914 0.018 0.000 2.735 426 V HA 0.715 4.835 4.120 0.000 0.000 0.310 426 V C -0.574 175.549 176.094 0.049 0.000 1.061 426 V CA -0.547 61.775 62.300 0.038 0.000 0.913 426 V CB 1.787 33.637 31.823 0.045 0.000 1.005 426 V HN 0.738 nan 8.190 nan 0.000 0.428 427 V N 2.548 122.495 119.914 0.055 0.000 2.932 427 V HA 0.854 4.975 4.120 0.000 0.000 0.307 427 V C -0.551 175.592 176.094 0.082 0.000 1.147 427 V CA -0.433 61.910 62.300 0.071 0.000 0.951 427 V CB 2.328 34.192 31.823 0.069 0.000 1.031 427 V HN 1.084 nan 8.190 nan 0.000 0.426 428 S N 2.905 118.666 115.700 0.102 0.000 2.537 428 S HA 0.738 5.208 4.470 0.000 0.000 0.270 428 S C -1.564 173.143 174.600 0.178 0.000 1.142 428 S CA -0.741 57.528 58.200 0.116 0.000 0.870 428 S CB 1.893 65.133 63.200 0.066 0.000 1.112 428 S HN 0.955 nan 8.310 nan 0.000 0.466 429 Y N 1.589 121.943 120.300 0.090 0.000 2.342 429 Y HA 0.732 5.282 4.550 0.000 0.000 0.334 429 Y C -0.329 175.658 175.900 0.146 0.000 1.067 429 Y CA -0.613 57.569 58.100 0.137 0.000 1.128 429 Y CB 1.969 40.532 38.460 0.171 0.000 1.200 429 Y HN 0.863 nan 8.280 nan 0.000 0.464 430 S N 6.403 121.762 115.700 -0.568 0.000 2.774 430 S HA 0.440 4.910 4.470 0.000 0.000 0.297 430 S C -1.618 172.738 174.600 -0.407 0.000 1.143 430 S CA -0.958 57.036 58.200 -0.342 0.000 1.090 430 S CB -0.147 62.993 63.200 -0.101 0.000 1.019 430 S HN 0.647 nan 8.310 nan 0.000 0.482 431 K N 3.378 123.688 120.400 -0.149 0.000 2.183 431 K HA 0.441 4.761 4.320 0.000 0.000 0.274 431 K C -0.400 176.433 176.600 0.387 0.000 1.009 431 K CA -0.962 55.416 56.287 0.150 0.000 0.888 431 K CB 0.840 33.629 32.500 0.481 0.000 1.078 431 K HN 0.320 nan 8.250 nan 0.000 0.459 432 N N 2.969 121.839 118.700 0.283 0.000 2.419 432 N HA 0.295 5.035 4.740 0.000 0.000 0.277 432 N C -1.262 174.452 175.510 0.340 0.000 1.006 432 N CA -0.321 52.899 53.050 0.284 0.000 0.923 432 N CB 0.610 39.181 38.487 0.139 0.000 1.140 432 N HN 0.330 nan 8.380 nan 0.000 0.488 433 F N 1.177 121.106 119.950 -0.036 0.000 2.509 433 F HA 0.443 4.970 4.527 0.000 0.000 0.334 433 F C 0.637 176.394 175.800 -0.073 0.000 1.060 433 F CA -0.564 57.383 58.000 -0.087 0.000 0.997 433 F CB 0.797 39.845 39.000 0.080 0.000 1.271 433 F HN 0.369 nan 8.300 nan 0.000 0.488 434 H N -0.815 118.358 119.070 0.171 0.000 2.637 434 H HA 0.337 4.893 4.556 0.000 0.000 0.363 434 H C -0.616 174.724 175.328 0.020 0.000 1.131 434 H CA -1.108 54.876 56.048 -0.107 0.000 1.183 434 H CB 1.529 31.245 29.762 -0.076 0.000 1.637 434 H HN 0.478 nan 8.280 nan 0.000 0.531 435 H N 1.592 120.902 119.070 0.400 0.000 2.690 435 H HA 0.200 4.756 4.556 0.000 0.000 0.365 435 H C -0.246 175.357 175.328 0.458 0.000 1.142 435 H CA 0.038 56.276 56.048 0.316 0.000 1.417 435 H CB 0.958 30.842 29.762 0.203 0.000 1.446 435 H HN 0.670 nan 8.280 nan 0.000 0.599 436 H N 0.000 119.194 119.070 0.207 0.000 2.539 436 H HA 0.000 4.556 4.556 0.000 0.000 0.296 436 H CA 0.000 56.128 56.048 0.134 0.000 1.023 436 H CB 0.000 29.822 29.762 0.099 0.000 1.292 436 H HN 0.000 nan 8.280 nan 0.000 0.496