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_A 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 -0.240 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 1.354 122.437 121.223 -0.232 0.000 4.236 6 L HA -0.065 4.254 4.340 -0.035 0.000 0.510 6 L C -0.380 176.291 176.870 -0.333 0.000 0.886 6 L CA 2.083 56.764 54.840 -0.265 0.000 0.630 6 L CB -0.465 41.441 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 4.368 4.350 -0.035 0.000 0.422 7 E C 0.783 177.145 176.600 -0.397 0.000 0.504 7 E CA 0.220 56.408 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 1.528 nan 8.360 nan 0.000 0.262 8 G N 0.225 108.695 108.800 -0.551 0.000 2.740 8 G HA2 -0.295 3.644 3.960 -0.035 0.000 0.250 8 G HA3 -0.295 3.644 3.960 -0.035 0.000 0.250 8 G C -0.661 173.631 174.900 -1.013 0.000 1.358 8 G CA 0.229 44.898 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 5.120 4.550 -0.037 0.000 0.340 9 Y C 0.841 176.655 175.900 -0.143 0.000 0.965 9 Y CA 0.283 58.286 58.100 -0.162 0.000 1.078 9 Y CB 1.947 40.242 38.460 -0.274 0.000 1.193 9 Y HN 2.041 nan 8.280 nan 0.000 0.452 10 G N 0.370 109.209 108.800 0.066 0.000 2.539 10 G HA2 0.186 4.125 3.960 -0.035 0.000 0.686 10 G HA3 0.186 4.125 3.960 -0.035 0.000 0.686 10 G C 0.269 175.180 174.900 0.018 0.000 1.258 10 G CA -0.383 44.738 45.100 0.035 0.000 0.846 10 G HN 0.980 nan 8.290 nan 0.000 0.647 11 A N 0.137 122.976 122.820 0.032 0.000 1.930 11 A HA 0.169 4.468 4.320 -0.035 0.000 0.217 11 A C 2.411 180.024 177.584 0.047 0.000 1.175 11 A CA 2.494 54.558 52.037 0.045 0.000 0.627 11 A CB -0.286 18.749 19.000 0.059 0.000 0.815 11 A HN 1.808 nan 8.150 nan 0.000 0.443 12 I N -1.817 118.773 120.570 0.033 0.000 2.480 12 I HA -0.063 4.086 4.170 -0.035 0.000 0.251 12 I C 2.337 178.504 176.117 0.083 0.000 1.124 12 I CA 1.636 62.979 61.300 0.072 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 0.690 116.388 115.700 -0.003 0.000 2.423 13 S HA -0.193 4.256 4.470 -0.035 0.000 0.231 13 S C 2.243 176.833 174.600 -0.017 0.000 1.014 13 S CA 1.473 59.653 58.200 -0.034 0.000 0.965 13 S CB -0.394 62.716 63.200 -0.150 0.000 0.785 13 S HN 0.571 nan 8.310 nan 0.000 0.495 14 R N -0.170 120.319 120.500 -0.017 0.000 2.223 14 R HA 0.299 4.618 4.340 -0.035 0.000 0.198 14 R C 2.036 178.361 176.300 0.043 0.000 0.984 14 R CA 0.862 56.948 56.100 -0.023 0.000 1.018 14 R CB -0.323 29.955 30.300 -0.037 0.000 0.945 14 R HN 0.367 nan 8.270 nan 0.000 0.479 15 A N 0.223 123.090 122.820 0.077 0.000 2.119 15 A HA 0.082 4.381 4.320 -0.035 0.000 0.216 15 A C 1.275 178.927 177.584 0.113 0.000 1.152 15 A CA 0.536 52.645 52.037 0.120 0.000 0.708 15 A CB -0.001 19.074 19.000 0.125 0.000 0.805 15 A HN 0.281 nan 8.150 nan 0.000 0.460 16 M N -0.208 119.454 119.600 0.103 0.000 3.123 16 M HA 0.262 4.721 4.480 -0.035 0.000 0.283 16 M C 1.050 177.400 176.300 0.084 0.000 1.191 16 M CA 0.327 55.687 55.300 0.099 0.000 1.012 16 M CB 0.307 32.997 32.600 0.150 0.000 1.247 16 M HN 0.479 nan 8.290 nan 0.000 0.542 17 G N 0.225 109.070 108.800 0.074 0.000 2.212 17 G HA2 -0.290 3.649 3.960 -0.035 0.000 0.267 17 G HA3 -0.290 3.649 3.960 -0.035 0.000 0.267 17 G C 0.844 175.733 174.900 -0.019 0.000 1.002 17 G CA 0.531 45.658 45.100 0.044 0.000 0.729 17 G HN 0.941 nan 8.290 nan 0.000 0.517 18 G N -2.307 106.471 108.800 -0.036 0.000 2.157 18 G HA2 0.017 3.956 3.960 -0.035 0.000 0.248 18 G HA3 0.017 3.956 3.960 -0.035 0.000 0.248 18 G C 0.593 175.455 174.900 -0.064 0.000 0.979 18 G CA 1.285 46.322 45.100 -0.104 0.000 0.650 18 G HN 1.957 nan 8.290 nan 0.000 0.529 19 T N -0.040 114.532 114.554 0.030 0.000 2.918 19 T HA 0.560 4.888 4.350 -0.035 0.000 0.302 19 T C 1.289 176.035 174.700 0.076 0.000 1.045 19 T CA 1.438 63.599 62.100 0.101 0.000 1.114 19 T CB 0.913 69.904 68.868 0.205 0.000 0.965 19 T HN 1.685 nan 8.240 nan 0.000 0.540 20 S N 0.633 116.341 115.700 0.015 0.000 2.474 20 S HA -0.011 4.438 4.470 -0.035 0.000 0.223 20 S C 1.651 176.171 174.600 -0.134 0.000 0.880 20 S CA 0.515 58.590 58.200 -0.209 0.000 1.579 20 S CB -1.018 62.046 63.200 -0.226 0.000 1.264 20 S HN 0.797 nan 8.310 nan 0.000 0.616 21 S N 2.341 118.042 115.700 0.001 0.000 2.419 21 S HA 0.018 4.467 4.470 -0.035 0.000 0.235 21 S C 1.076 175.716 174.600 0.067 0.000 1.019 21 S CA 1.178 59.392 58.200 0.023 0.000 0.982 21 S CB -0.604 62.626 63.200 0.050 0.000 0.789 21 S HN 1.573 nan 8.310 nan 0.000 0.490 22 S N -0.495 115.304 115.700 0.165 0.000 2.589 22 S HA 0.454 4.903 4.470 -0.035 0.000 0.210 22 S C -0.664 174.265 174.600 0.549 0.000 0.803 22 S CA -0.940 57.441 58.200 0.303 0.000 1.061 22 S CB -0.976 62.388 63.200 0.273 0.000 1.637 22 S HN 0.795 nan 8.310 nan 0.000 0.462 23 Y N -2.390 118.101 120.300 0.318 0.000 2.552 23 Y HA 0.726 5.255 4.550 -0.036 0.000 0.337 23 Y C -0.873 175.242 175.900 0.358 0.000 1.094 23 Y CA -2.036 56.286 58.100 0.370 0.000 1.028 23 Y CB 0.337 38.888 38.460 0.152 0.000 1.321 23 Y HN 0.126 nan 8.280 nan 0.000 0.456 24 Y N 2.663 123.207 120.300 0.407 0.000 2.846 24 Y HA 0.084 4.611 4.550 -0.039 0.000 0.352 24 Y C 0.897 176.779 175.900 -0.030 0.000 1.298 24 Y CA 1.301 59.497 58.100 0.160 0.000 1.634 24 Y CB 0.635 39.215 38.460 0.200 0.000 1.214 24 Y HN 0.972 nan 8.280 nan 0.000 0.529 25 T N 3.980 118.136 114.554 -0.662 0.000 2.985 25 T HA 0.394 4.723 4.350 -0.035 0.000 0.254 25 T C 0.497 174.781 174.700 -0.693 0.000 1.021 25 T CA 0.683 62.415 62.100 -0.613 0.000 0.957 25 T CB -0.407 68.143 68.868 -0.530 0.000 1.047 25 T HN 1.143 nan 8.240 nan 0.000 0.511 26 G N 1.647 109.681 108.800 -1.276 0.000 2.582 26 G HA2 -0.203 3.735 3.960 -0.035 0.000 0.222 26 G HA3 -0.203 3.735 3.960 -0.035 0.000 0.222 26 G C 0.190 174.871 174.900 -0.365 0.000 1.311 26 G CA -0.224 44.360 45.100 -0.860 0.000 0.915 26 G HN 0.121 nan 8.290 nan 0.000 0.528 27 N N 0.247 118.870 118.700 -0.128 0.000 2.348 27 N HA 0.029 4.748 4.740 -0.035 0.000 0.185 27 N C 2.497 177.971 175.510 -0.060 0.000 1.019 27 N CA 2.056 55.090 53.050 -0.028 0.000 0.880 27 N CB -0.453 38.061 38.487 0.045 0.000 0.965 27 N HN 1.129 nan 8.380 nan 0.000 0.437 28 A N 0.559 123.306 122.820 -0.121 0.000 2.125 28 A HA 0.086 4.385 4.320 -0.035 0.000 0.219 28 A C 2.184 179.565 177.584 -0.339 0.000 1.156 28 A CA 1.316 53.156 52.037 -0.328 0.000 0.671 28 A CB -0.614 18.284 19.000 -0.171 0.000 0.794 28 A HN 0.272 nan 8.150 nan 0.000 0.459 29 A N -0.194 122.467 122.820 -0.265 0.000 2.186 29 A HA -0.042 4.257 4.320 -0.035 0.000 0.219 29 A C 1.881 179.317 177.584 -0.246 0.000 1.159 29 A CA 1.178 53.067 52.037 -0.247 0.000 0.680 29 A CB -0.615 18.239 19.000 -0.244 0.000 0.787 29 A HN 0.518 nan 8.150 nan 0.000 0.467 30 L N -1.151 119.909 121.223 -0.272 0.000 2.349 30 L HA -0.161 4.158 4.340 -0.035 0.000 0.220 30 L C 1.966 178.648 176.870 -0.313 0.000 1.130 30 L CA 1.034 55.720 54.840 -0.258 0.000 0.791 30 L CB -0.262 41.679 42.059 -0.196 0.000 0.918 30 L HN 0.479 nan 8.230 nan 0.000 0.444 31 I N -2.699 117.640 120.570 -0.384 0.000 3.565 31 I HA -0.058 4.090 4.170 -0.035 0.000 0.287 31 I C 2.215 178.223 176.117 -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 37.701 38.000 -0.681 0.000 1.284 31 I HN 0.158 nan 8.210 nan 0.000 0.454 32 S N 1.238 116.872 115.700 -0.111 0.000 2.303 32 S HA -0.008 4.441 4.470 -0.035 0.000 0.170 32 S C 0.860 175.390 174.600 -0.117 0.000 1.226 32 S CA 0.443 58.604 58.200 -0.065 0.000 1.750 32 S CB -0.485 62.669 63.200 -0.076 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 5.110 4.740 -0.035 0.000 0.236 33 N C -2.100 173.298 175.510 -0.187 0.000 1.076 33 N CA -2.618 50.347 53.050 -0.142 0.000 0.902 33 N CB 1.251 39.664 38.487 -0.122 0.000 1.149 33 N HN 0.152 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 0.773 63.739 63.100 -0.224 0.000 0.788 34 P CB 0.262 31.804 31.700 -0.263 0.000 0.767 35 A N 0.252 122.945 122.820 -0.211 0.000 2.121 35 A HA -0.085 4.214 4.320 -0.035 0.000 0.218 35 A C 2.075 179.395 177.584 -0.440 0.000 1.154 35 A CA 1.841 53.746 52.037 -0.220 0.000 0.679 35 A CB -1.572 17.364 19.000 -0.108 0.000 0.795 35 A HN 0.382 nan 8.150 nan 0.000 0.458 36 T N -2.100 112.165 114.554 -0.481 0.000 3.113 36 T HA 0.151 4.479 4.350 -0.035 0.000 0.256 36 T C 1.513 175.887 174.700 -0.543 0.000 1.131 36 T CA 0.537 62.153 62.100 -0.807 0.000 1.074 36 T CB -0.387 68.222 68.868 -0.431 0.000 0.944 36 T HN 0.332 nan 8.240 nan 0.000 0.516 37 L N 0.990 122.039 121.223 -0.289 0.000 2.362 37 L HA 0.024 4.343 4.340 -0.035 0.000 0.219 37 L C 2.592 179.404 176.870 -0.096 0.000 1.134 37 L CA 0.589 55.386 54.840 -0.071 0.000 0.807 37 L CB -0.515 41.503 42.059 -0.068 0.000 0.927 37 L HN 0.283 nan 8.230 nan 0.000 0.447 38 S N -0.565 114.994 115.700 -0.236 0.000 2.555 38 S HA 0.017 4.466 4.470 -0.035 0.000 0.230 38 S C 1.152 175.812 174.600 0.099 0.000 0.978 38 S CA 0.463 58.600 58.200 -0.105 0.000 0.934 38 S CB -0.091 63.038 63.200 -0.118 0.000 0.766 38 S HN 0.294 nan 8.310 nan 0.000 0.533 39 F N 1.652 121.578 119.950 -0.038 0.000 2.732 39 F HA 0.462 4.967 4.527 -0.036 0.000 0.303 39 F C 1.154 176.755 175.800 -0.331 0.000 1.110 39 F CA -1.693 56.257 58.000 -0.083 0.000 1.355 39 F CB -1.341 37.686 39.000 0.045 0.000 1.081 39 F HN 0.003 nan 8.300 nan 0.000 0.565 40 A N 2.380 125.039 122.820 -0.270 0.000 2.371 40 A HA 0.466 4.765 4.320 -0.035 0.000 0.257 40 A C -1.960 175.425 177.584 -0.331 0.000 1.089 40 A CA -1.176 50.445 52.037 -0.694 0.000 0.794 40 A CB -0.384 18.400 19.000 -0.360 0.000 1.029 40 A HN -0.058 nan 8.150 nan 0.000 0.488 41 P HA 0.066 nan 4.420 nan 0.000 0.269 41 P C -0.522 176.773 177.300 -0.008 0.000 1.209 41 P CA -0.060 62.977 63.100 -0.106 0.000 0.776 41 P CB 0.271 31.936 31.700 -0.057 0.000 0.876 42 D N 0.457 120.881 120.400 0.039 0.000 2.629 42 D HA 0.287 4.906 4.640 -0.035 0.000 0.228 42 D C 1.138 177.565 176.300 0.212 0.000 1.127 42 D CA 2.589 56.662 54.000 0.121 0.000 0.855 42 D CB -0.021 40.839 40.800 0.100 0.000 1.180 42 D HN 0.754 nan 8.370 nan 0.000 0.484 43 G N 2.192 111.215 108.800 0.372 0.000 2.396 43 G HA2 -0.147 3.792 3.960 -0.035 0.000 0.254 43 G HA3 -0.147 3.792 3.960 -0.035 0.000 0.254 43 G C -1.070 173.977 174.900 0.245 0.000 1.248 43 G CA -0.814 44.527 45.100 0.402 0.000 1.033 43 G HN 0.647 nan 8.290 nan 0.000 0.502 44 N N 0.145 118.950 118.700 0.176 0.000 2.314 44 N HA 0.595 5.313 4.740 -0.035 0.000 0.304 44 N C -1.089 174.341 175.510 -0.134 0.000 1.073 44 N CA -0.627 52.380 53.050 -0.072 0.000 0.822 44 N CB 1.806 40.251 38.487 -0.071 0.000 1.280 44 N HN 0.493 nan 8.380 nan 0.000 0.489 45 Q N 1.534 121.150 119.800 -0.306 0.000 2.341 45 Q HA 0.371 4.689 4.340 -0.035 0.000 0.268 45 Q C -1.590 174.327 176.000 -0.139 0.000 1.013 45 Q CA -0.463 55.264 55.803 -0.126 0.000 0.798 45 Q CB 1.446 30.178 28.738 -0.009 0.000 1.253 45 Q HN 0.515 nan 8.270 nan 0.000 0.457 46 F N 1.690 121.588 119.950 -0.087 0.000 2.408 46 F HA 0.461 4.942 4.527 -0.077 0.000 0.344 46 F C -0.256 175.581 175.800 0.062 0.000 1.112 46 F CA -0.290 57.748 58.000 0.063 0.000 1.096 46 F CB 0.877 39.895 39.000 0.029 0.000 1.129 46 F HN 0.410 nan 8.300 nan 0.000 0.486 47 E N 6.396 126.089 120.200 -0.846 0.000 2.234 47 E HA 0.499 4.828 4.350 -0.035 0.000 0.266 47 E C -1.551 174.666 176.600 -0.639 0.000 0.877 47 E CA -0.864 55.213 56.400 -0.538 0.000 0.758 47 E CB 2.440 32.008 29.700 -0.221 0.000 1.170 47 E HN 0.650 nan 8.360 nan 0.000 0.415 48 L N 2.263 123.331 121.223 -0.259 0.000 2.406 48 L HA 0.713 5.032 4.340 -0.035 0.000 0.272 48 L C -0.287 176.595 176.870 0.019 0.000 0.980 48 L CA -0.448 54.342 54.840 -0.085 0.000 0.831 48 L CB 1.907 44.069 42.059 0.170 0.000 1.253 48 L HN 0.672 nan 8.230 nan 0.000 0.406 49 G N 3.532 112.321 108.800 -0.018 0.000 2.695 49 G HA2 0.739 4.677 3.960 -0.035 0.000 0.290 49 G HA3 0.739 4.677 3.960 -0.035 0.000 0.290 49 G C -1.931 172.972 174.900 0.006 0.000 1.410 49 G CA -0.559 44.553 45.100 0.021 0.000 0.844 49 G HN 0.357 nan 8.290 nan 0.000 0.478 50 L N 1.037 122.273 121.223 0.021 0.000 2.381 50 L HA 0.448 4.767 4.340 -0.035 0.000 0.274 50 L C -1.108 175.771 176.870 0.014 0.000 0.988 50 L CA -0.841 54.000 54.840 0.002 0.000 0.824 50 L CB 2.390 44.447 42.059 -0.005 0.000 1.263 50 L HN 0.411 nan 8.230 nan 0.000 0.410 51 D N 2.748 123.154 120.400 0.011 0.000 2.256 51 D HA 0.514 5.133 4.640 -0.035 0.000 0.240 51 D C -1.206 175.102 176.300 0.013 0.000 1.062 51 D CA -0.211 53.809 54.000 0.033 0.000 0.832 51 D CB 2.389 43.236 40.800 0.077 0.000 1.135 51 D HN 0.193 nan 8.370 nan 0.000 0.484 52 V N 2.155 122.079 119.914 0.016 0.000 2.483 52 V HA 0.401 4.500 4.120 -0.035 0.000 0.297 52 V C 0.073 176.184 176.094 0.028 0.000 1.027 52 V CA -0.971 61.339 62.300 0.015 0.000 0.855 52 V CB 1.718 33.539 31.823 -0.004 0.000 0.995 52 V HN 0.282 nan 8.190 nan 0.000 0.424 53 V N 3.322 123.272 119.914 0.059 0.000 2.266 53 V HA 0.319 4.418 4.120 -0.035 0.000 0.271 53 V C 0.594 176.720 176.094 0.054 0.000 1.032 53 V CA -0.095 62.240 62.300 0.059 0.000 0.806 53 V CB 1.039 32.917 31.823 0.092 0.000 1.052 53 V HN 0.987 nan 8.190 nan 0.000 0.449 54 T N 3.396 117.965 114.554 0.025 0.000 2.918 54 T HA 0.392 4.721 4.350 -0.035 0.000 0.302 54 T C 0.281 175.008 174.700 0.045 0.000 1.045 54 T CA 0.271 62.384 62.100 0.023 0.000 1.114 54 T CB 0.892 69.758 68.868 -0.003 0.000 0.965 54 T HN 0.659 nan 8.240 nan 0.000 0.540 55 T N 2.459 117.041 114.554 0.047 0.000 2.971 55 T HA 0.383 4.712 4.350 -0.035 0.000 0.304 55 T C -1.282 173.456 174.700 0.064 0.000 1.038 55 T CA -0.683 61.468 62.100 0.084 0.000 1.007 55 T CB 1.670 70.580 68.868 0.070 0.000 1.055 55 T HN 0.549 nan 8.240 nan 0.000 0.451 56 D N 2.507 122.981 120.400 0.123 0.000 2.408 56 D HA 0.650 5.269 4.640 -0.035 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 41.605 40.800 0.083 0.000 1.162 56 D HN 0.386 nan 8.370 nan 0.000 0.515 57 I N 2.610 123.219 120.570 0.065 0.000 2.619 57 I HA 0.397 4.546 4.170 -0.035 0.000 0.292 57 I C -0.580 175.593 176.117 0.095 0.000 1.100 57 I CA -0.963 60.388 61.300 0.084 0.000 1.043 57 I CB 2.187 40.184 38.000 -0.006 0.000 1.239 57 I HN 0.037 nan 8.210 nan 0.000 0.420 58 K N 3.996 124.468 120.400 0.119 0.000 2.443 58 K HA 0.709 5.008 4.320 -0.035 0.000 0.252 58 K C -1.512 175.121 176.600 0.055 0.000 0.933 58 K CA -0.427 55.900 56.287 0.068 0.000 0.792 58 K CB 2.370 34.904 32.500 0.056 0.000 1.185 58 K HN 0.310 nan 8.250 nan 0.000 0.425 59 V N 4.039 123.953 119.914 0.000 0.000 2.604 59 V HA 0.461 4.560 4.120 -0.035 0.000 0.305 59 V C -0.603 175.474 176.094 -0.028 0.000 1.043 59 V CA -0.879 61.451 62.300 0.049 0.000 0.888 59 V CB 1.651 33.501 31.823 0.045 0.000 0.995 59 V HN 0.746 nan 8.190 nan 0.000 0.429 60 H N 1.549 120.725 119.070 0.177 0.000 2.621 60 H HA 0.500 5.035 4.556 -0.035 0.000 0.360 60 H C -0.916 174.349 175.328 -0.106 0.000 1.163 60 H CA -0.607 55.481 56.048 0.068 0.000 1.194 60 H CB 2.525 32.299 29.762 0.019 0.000 1.649 60 H HN 0.628 nan 8.280 nan 0.000 0.532 61 D N -0.541 119.721 120.400 -0.229 0.000 2.432 61 D HA 0.157 4.776 4.640 -0.035 0.000 0.258 61 D C 0.529 176.656 176.300 -0.288 0.000 1.146 61 D CA -0.301 53.394 54.000 -0.508 0.000 1.015 61 D CB 1.125 41.462 40.800 -0.771 0.000 1.107 61 D HN 0.309 nan 8.370 nan 0.000 0.529 62 S N -0.826 114.620 115.700 -0.423 0.000 2.631 62 S HA 0.029 4.478 4.470 -0.035 0.000 0.217 62 S C 0.215 174.493 174.600 -0.536 0.000 0.958 62 S CA 0.103 58.037 58.200 -0.443 0.000 0.920 62 S CB -0.261 62.636 63.200 -0.505 0.000 0.776 62 S HN 0.383 nan 8.310 nan 0.000 0.517 63 H N -0.942 118.047 119.070 -0.134 0.000 3.233 63 H HA 0.370 4.905 4.556 -0.036 0.000 0.263 63 H C 1.434 176.715 175.328 -0.078 0.000 1.168 63 H CA 0.161 56.150 56.048 -0.098 0.000 1.159 63 H CB 0.813 30.513 29.762 -0.103 0.000 1.593 63 H HN 0.326 nan 8.280 nan 0.000 0.580 64 G N 0.766 109.566 108.800 -0.001 0.000 2.157 64 G HA2 -0.248 3.691 3.960 -0.035 0.000 0.248 64 G HA3 -0.248 3.691 3.960 -0.035 0.000 0.248 64 G C 0.421 175.372 174.900 0.086 0.000 0.979 64 G CA 0.013 45.131 45.100 0.030 0.000 0.650 64 G HN 0.637 nan 8.290 nan 0.000 0.529 65 A N 0.216 123.045 122.820 0.015 0.000 2.354 65 A HA 0.698 4.997 4.320 -0.035 0.000 0.269 65 A C 0.398 178.044 177.584 0.103 0.000 1.109 65 A CA 0.561 52.619 52.037 0.034 0.000 0.800 65 A CB 0.435 19.401 19.000 -0.055 0.000 1.045 65 A HN 1.207 nan 8.150 nan 0.000 0.489 66 E N 0.662 120.981 120.200 0.198 0.000 2.288 66 E HA 0.718 5.047 4.350 -0.035 0.000 0.268 66 E C -0.920 175.809 176.600 0.214 0.000 0.885 66 E CA -0.956 55.520 56.400 0.128 0.000 0.767 66 E CB 2.091 31.732 29.700 -0.099 0.000 1.220 66 E HN 0.761 nan 8.360 nan 0.000 0.427 67 A N 2.994 125.917 122.820 0.172 0.000 2.343 67 A HA 0.574 4.873 4.320 -0.035 0.000 0.308 67 A C -0.978 176.730 177.584 0.206 0.000 1.092 67 A CA -0.929 51.175 52.037 0.111 0.000 0.751 67 A CB 0.932 19.812 19.000 -0.200 0.000 1.203 67 A HN 0.675 nan 8.150 nan 0.000 0.452 68 K N 0.237 120.764 120.400 0.211 0.000 2.385 68 K HA 0.802 5.100 4.320 -0.035 0.000 0.248 68 K C -0.696 175.885 176.600 -0.031 0.000 0.955 68 K CA -0.616 55.747 56.287 0.126 0.000 0.816 68 K CB 2.106 34.638 32.500 0.054 0.000 1.250 68 K HN 0.454 nan 8.250 nan 0.000 0.434 69 S N 0.556 116.107 115.700 -0.247 0.000 2.561 69 S HA 0.514 4.963 4.470 -0.035 0.000 0.303 69 S C -0.050 174.427 174.600 -0.204 0.000 1.110 69 S CA 0.352 58.293 58.200 -0.431 0.000 1.034 69 S CB 0.668 63.301 63.200 -0.945 0.000 1.010 69 S HN 1.173 nan 8.310 nan 0.000 0.482 70 S N 2.061 117.681 115.700 -0.134 0.000 4.101 70 S HA -0.057 4.391 4.470 -0.035 0.000 0.077 70 S C 0.405 174.982 174.600 -0.038 0.000 0.803 70 S CA 0.240 58.402 58.200 -0.063 0.000 1.218 70 S CB -1.516 61.667 63.200 -0.028 0.000 0.642 70 S HN 0.697 nan 8.310 nan 0.000 0.736 78 P HA 0.341 nan 4.420 nan 0.000 0.271 78 P C -0.983 176.386 177.300 0.114 0.000 1.238 78 P CA -0.414 62.730 63.100 0.073 0.000 0.794 78 P CB 0.393 32.122 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 4.950 4.550 -0.027 0.000 0.332 79 Y C -0.684 175.236 175.900 0.033 0.000 1.071 79 Y CA -0.689 57.430 58.100 0.031 0.000 1.169 79 Y CB 0.812 39.296 38.460 0.040 0.000 1.192 79 Y HN 0.058 nan 8.280 nan 0.000 0.487 80 V N 6.211 125.812 119.914 -0.523 0.000 2.384 80 V HA 0.551 4.650 4.120 -0.035 0.000 0.287 80 V C 0.297 176.046 176.094 -0.574 0.000 1.020 80 V CA -0.520 61.557 62.300 -0.373 0.000 0.850 80 V CB 1.257 32.947 31.823 -0.221 0.000 0.987 80 V HN 1.001 nan 8.190 nan 0.000 0.436 81 G N 6.468 115.101 108.800 -0.279 0.000 2.335 81 G HA2 0.677 4.616 3.960 -0.035 0.000 0.316 81 G HA3 0.677 4.616 3.960 -0.035 0.000 0.316 81 G C -2.752 172.103 174.900 -0.074 0.000 1.129 81 G CA -1.332 43.680 45.100 -0.146 0.000 0.899 81 G HN 0.507 nan 8.290 nan 0.000 0.448 82 P HA 0.274 nan 4.420 nan 0.000 0.279 82 P C -1.101 176.136 177.300 -0.104 0.000 1.252 82 P CA -0.332 62.723 63.100 -0.075 0.000 0.811 82 P CB 1.597 33.252 31.700 -0.076 0.000 1.035 83 Q N 1.478 121.186 119.800 -0.154 0.000 2.295 83 Q HA 0.506 4.825 4.340 -0.035 0.000 0.259 83 Q C -1.012 174.750 176.000 -0.396 0.000 0.966 83 Q CA -0.515 55.084 55.803 -0.340 0.000 0.763 83 Q CB 1.964 30.585 28.738 -0.195 0.000 1.283 83 Q HN 0.422 nan 8.270 nan 0.000 0.445 84 L N 2.073 122.991 121.223 -0.508 0.000 2.346 84 L HA 0.747 5.065 4.340 -0.035 0.000 0.274 84 L C -0.422 176.158 176.870 -0.483 0.000 1.007 84 L CA -0.386 54.211 54.840 -0.405 0.000 0.818 84 L CB 1.980 43.915 42.059 -0.207 0.000 1.284 84 L HN 0.847 nan 8.230 nan 0.000 0.424 85 S N 1.806 117.274 115.700 -0.387 0.000 2.586 85 S HA 0.513 4.962 4.470 -0.035 0.000 0.277 85 S C -1.740 172.812 174.600 -0.080 0.000 1.131 85 S CA -0.814 57.284 58.200 -0.171 0.000 0.848 85 S CB 1.412 64.595 63.200 -0.028 0.000 1.091 85 S HN 0.477 nan 8.310 nan 0.000 0.453 86 Y N 1.186 121.441 120.300 -0.076 0.000 2.421 86 Y HA 0.704 5.229 4.550 -0.042 0.000 0.339 86 Y C -1.584 174.333 175.900 0.028 0.000 0.996 86 Y CA -0.718 57.367 58.100 -0.024 0.000 1.046 86 Y CB 1.911 40.392 38.460 0.034 0.000 1.226 86 Y HN 0.820 nan 8.280 nan 0.000 0.445 87 V N 5.386 125.020 119.914 -0.466 0.000 2.487 87 V HA 0.867 4.966 4.120 -0.035 0.000 0.298 87 V C -0.546 175.274 176.094 -0.457 0.000 1.028 87 V CA -0.534 61.599 62.300 -0.280 0.000 0.860 87 V CB 1.384 33.141 31.823 -0.111 0.000 0.991 87 V HN 0.925 nan 8.190 nan 0.000 0.427 88 A N 4.019 126.752 122.820 -0.144 0.000 2.350 88 A HA 0.762 5.060 4.320 -0.035 0.000 0.324 88 A C -0.558 177.109 177.584 0.137 0.000 1.118 88 A CA -0.627 51.404 52.037 -0.011 0.000 0.783 88 A CB 1.447 20.550 19.000 0.171 0.000 1.236 88 A HN 0.799 nan 8.150 nan 0.000 0.457 89 Q N 2.331 122.213 119.800 0.136 0.000 2.340 89 Q HA 0.580 4.899 4.340 -0.035 0.000 0.259 89 Q C -1.801 174.294 176.000 0.158 0.000 0.964 89 Q CA -0.279 55.611 55.803 0.144 0.000 0.900 89 Q CB 0.664 29.466 28.738 0.107 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 0.254 0.000 2.356 90 L HA 0.290 4.608 4.340 -0.035 0.000 0.264 90 L C -0.303 176.727 176.870 0.267 0.000 1.029 90 L CA -0.471 54.519 54.840 0.251 0.000 0.897 90 L CB 0.619 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 0.909 121.394 120.400 0.142 0.000 4.230 91 D HA -0.293 4.325 4.640 -0.035 0.000 0.138 91 D C 0.550 176.927 176.300 0.128 0.000 0.772 91 D CA 1.801 55.884 54.000 0.138 0.000 1.136 91 D CB -0.142 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 0.064 4.683 4.640 -0.035 0.000 0.209 92 D C 0.638 176.907 176.300 -0.051 0.000 0.973 92 D CA 0.320 54.309 54.000 -0.019 0.000 0.874 92 D CB -0.025 40.686 40.800 -0.148 0.000 0.930 92 D HN 0.235 nan 8.370 nan 0.000 0.521 93 W N 1.062 122.403 121.300 0.068 0.000 2.283 93 W HA 0.402 5.040 4.660 -0.037 0.000 0.341 93 W C 0.754 177.174 176.519 -0.164 0.000 1.206 93 W CA -0.510 56.786 57.345 -0.081 0.000 1.294 93 W CB 0.874 30.180 29.460 -0.258 0.000 1.154 93 W HN -0.470 nan 8.180 nan 0.000 0.613 94 R N 1.966 122.440 120.500 -0.044 0.000 2.538 94 R HA 0.412 4.731 4.340 -0.035 0.000 0.292 94 R C -1.799 174.415 176.300 -0.142 0.000 1.008 94 R CA -1.050 55.031 56.100 -0.032 0.000 0.896 94 R CB 1.136 31.421 30.300 -0.026 0.000 1.187 94 R HN 0.408 nan 8.270 nan 0.000 0.440 95 F N 0.196 120.251 119.950 0.175 0.000 2.507 95 F HA 0.709 5.214 4.527 -0.038 0.000 0.325 95 F C 0.802 176.650 175.800 0.080 0.000 1.116 95 F CA -0.678 57.414 58.000 0.154 0.000 0.930 95 F CB 2.739 41.807 39.000 0.113 0.000 1.146 95 F HN 0.574 nan 8.300 nan 0.000 0.447 96 G N 0.985 109.933 108.800 0.246 0.000 2.706 96 G HA2 0.765 4.703 3.960 -0.035 0.000 0.297 96 G HA3 0.765 4.703 3.960 -0.035 0.000 0.297 96 G C -2.112 172.863 174.900 0.126 0.000 1.403 96 G CA -0.826 44.362 45.100 0.147 0.000 0.954 96 G HN 0.874 nan 8.290 nan 0.000 0.500 97 A N -0.424 122.473 122.820 0.130 0.000 2.527 97 A HA 1.069 5.368 4.320 -0.035 0.000 0.293 97 A C 0.044 177.692 177.584 0.106 0.000 1.117 97 A CA -0.178 51.918 52.037 0.098 0.000 0.723 97 A CB 2.072 21.119 19.000 0.079 0.000 1.313 97 A HN 2.321 nan 8.150 nan 0.000 0.411 98 G N -0.949 107.906 108.800 0.091 0.000 2.466 98 G HA2 0.562 4.501 3.960 -0.035 0.000 0.291 98 G HA3 0.562 4.501 3.960 -0.035 0.000 0.291 98 G C -2.071 172.799 174.900 -0.050 0.000 1.460 98 G CA -0.683 44.422 45.100 0.007 0.000 0.791 98 G HN 0.910 nan 8.290 nan 0.000 0.505 99 L N 0.029 121.057 121.223 -0.324 0.000 2.349 99 L HA 0.630 4.949 4.340 -0.035 0.000 0.278 99 L C -1.285 175.281 176.870 -0.507 0.000 0.996 99 L CA -0.524 54.178 54.840 -0.229 0.000 0.825 99 L CB 1.804 43.761 42.059 -0.169 0.000 1.243 99 L HN 0.368 nan 8.230 nan 0.000 0.412 100 F N 2.798 122.717 119.950 -0.051 0.000 2.434 100 F HA 0.418 4.929 4.527 -0.026 0.000 0.367 100 F C 0.136 175.939 175.800 0.004 0.000 1.093 100 F CA -0.756 57.213 58.000 -0.051 0.000 1.085 100 F CB 1.530 40.448 39.000 -0.136 0.000 1.322 100 F HN 0.063 nan 8.300 nan 0.000 0.452 101 V N 2.869 122.855 119.914 0.120 0.000 2.775 101 V HA 0.656 4.754 4.120 -0.035 0.000 0.299 101 V C 0.027 176.252 176.094 0.220 0.000 1.062 101 V CA -0.215 62.190 62.300 0.175 0.000 1.063 101 V CB 1.521 33.424 31.823 0.133 0.000 0.994 101 V HN 0.826 nan 8.190 nan 0.000 0.483 102 S N 1.885 117.748 115.700 0.272 0.000 2.565 102 S HA 0.525 4.974 4.470 -0.035 0.000 0.274 102 S C -0.688 174.064 174.600 0.253 0.000 1.144 102 S CA -0.315 58.044 58.200 0.264 0.000 0.849 102 S CB 1.550 64.882 63.200 0.221 0.000 1.103 102 S HN 1.097 nan 8.310 nan 0.000 0.455 103 S N 0.231 116.075 115.700 0.240 0.000 2.730 103 S HA 0.840 5.289 4.470 -0.035 0.000 0.284 103 S C 0.716 175.370 174.600 0.091 0.000 1.153 103 S CA -0.037 58.234 58.200 0.118 0.000 0.995 103 S CB 1.086 64.379 63.200 0.155 0.000 1.058 103 S HN 2.127 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 0.431 4.369 3.960 -0.035 0.000 0.238 104 G HA3 0.431 4.369 3.960 -0.035 0.000 0.238 104 G C -0.689 174.231 174.900 0.033 0.000 0.974 104 G CA -0.107 45.026 45.100 0.053 0.000 0.798 104 G HN 0.821 nan 8.290 nan 0.000 0.301 105 L N -0.585 120.646 121.223 0.013 0.000 3.025 105 L HA 0.554 4.872 4.340 -0.035 0.000 0.240 105 L C -1.498 175.356 176.870 -0.025 0.000 0.985 105 L CA -0.176 54.661 54.840 -0.005 0.000 1.029 105 L CB 1.867 43.913 42.059 -0.022 0.000 1.519 105 L HN 0.501 nan 8.230 nan 0.000 0.422 106 G N 1.256 110.038 108.800 -0.031 0.000 1.882 106 G HA2 0.439 4.378 3.960 -0.035 0.000 0.256 106 G HA3 0.439 4.378 3.960 -0.035 0.000 0.256 106 G C -1.036 173.824 174.900 -0.066 0.000 2.065 106 G CA 0.235 45.311 45.100 -0.040 0.000 0.882 106 G HN 0.758 nan 8.290 nan 0.000 0.574 107 T N -1.367 113.136 114.554 -0.084 0.000 2.906 107 T HA 0.809 5.138 4.350 -0.035 0.000 0.295 107 T C -1.062 173.536 174.700 -0.171 0.000 1.061 107 T CA -0.845 61.141 62.100 -0.190 0.000 1.000 107 T CB 2.990 71.733 68.868 -0.208 0.000 1.103 107 T HN 0.593 nan 8.240 nan 0.000 0.486 108 E N 1.166 121.186 120.200 -0.301 0.000 2.432 108 E HA 0.373 4.702 4.350 -0.035 0.000 0.272 108 E C -1.391 175.063 176.600 -0.244 0.000 0.937 108 E CA -0.628 55.675 56.400 -0.163 0.000 0.812 108 E CB 0.556 30.207 29.700 -0.083 0.000 1.377 108 E HN 0.739 nan 8.360 nan 0.000 0.399 109 Y N 2.693 122.979 120.300 -0.023 0.000 2.478 109 Y HA 0.406 4.936 4.550 -0.034 0.000 0.261 109 Y C 1.483 177.365 175.900 -0.030 0.000 1.127 109 Y CA 0.552 58.627 58.100 -0.042 0.000 1.288 109 Y CB 0.875 39.285 38.460 -0.083 0.000 1.084 109 Y HN 0.772 nan 8.280 nan 0.000 0.530 110 G N 0.605 109.474 108.800 0.115 0.000 2.632 110 G HA2 -0.273 3.666 3.960 -0.035 0.000 0.224 110 G HA3 -0.273 3.666 3.960 -0.035 0.000 0.224 110 G C 0.583 175.525 174.900 0.070 0.000 1.341 110 G CA 0.087 45.230 45.100 0.072 0.000 0.880 110 G HN 0.552 nan 8.290 nan 0.000 0.566 111 S N -1.532 114.192 115.700 0.041 0.000 2.780 111 S HA 0.330 4.778 4.470 -0.035 0.000 0.248 111 S C 1.080 175.691 174.600 0.019 0.000 1.036 111 S CA 0.689 58.905 58.200 0.027 0.000 1.061 111 S CB 0.535 63.735 63.200 -0.001 0.000 1.037 111 S HN 0.746 nan 8.310 nan 0.000 0.584 112 K N 1.541 121.957 120.400 0.026 0.000 2.374 112 K HA 0.267 4.566 4.320 -0.035 0.000 0.196 112 K C 0.774 177.401 176.600 0.045 0.000 1.023 112 K CA 0.041 56.347 56.287 0.031 0.000 1.103 112 K CB 0.589 33.109 32.500 0.032 0.000 0.848 112 K HN 0.347 nan 8.250 nan 0.000 0.528 113 S N 0.344 116.061 115.700 0.027 0.000 2.669 113 S HA 0.108 4.556 4.470 -0.035 0.000 0.270 113 S C 1.102 175.704 174.600 0.003 0.000 1.225 113 S CA -0.827 57.381 58.200 0.013 0.000 0.991 113 S CB 0.425 63.572 63.200 -0.087 0.000 0.987 113 S HN 0.289 nan 8.310 nan 0.000 0.552 114 F N 1.267 121.221 119.950 0.007 0.000 2.293 114 F HA 0.131 4.637 4.527 -0.035 0.000 0.300 114 F C 1.448 177.243 175.800 -0.009 0.000 1.086 114 F CA 0.751 58.756 58.000 0.008 0.000 1.375 114 F CB -0.702 38.312 39.000 0.023 0.000 1.045 114 F HN 0.421 nan 8.300 nan 0.000 0.516 115 L N 0.078 120.824 121.223 -0.795 0.000 2.265 115 L HA -0.128 4.190 4.340 -0.035 0.000 0.215 115 L C 1.578 178.331 176.870 -0.194 0.000 1.117 115 L CA 1.026 55.523 54.840 -0.572 0.000 0.782 115 L CB -0.699 40.933 42.059 -0.711 0.000 0.914 115 L HN 0.185 nan 8.230 nan 0.000 0.441 116 S N -0.506 115.131 115.700 -0.106 0.000 2.583 116 S HA 0.119 4.567 4.470 -0.035 0.000 0.239 116 S C 0.210 174.839 174.600 0.048 0.000 0.966 116 S CA -0.344 57.860 58.200 0.007 0.000 0.973 116 S CB -0.113 63.106 63.200 0.031 0.000 0.794 116 S HN 0.418 nan 8.310 nan 0.000 0.463 117 Q N 0.202 120.033 119.800 0.052 0.000 2.348 117 Q HA 0.520 4.839 4.340 -0.035 0.000 0.271 117 Q C -0.875 175.159 176.000 0.057 0.000 1.067 117 Q CA -0.875 54.969 55.803 0.069 0.000 0.839 117 Q CB 0.553 29.344 28.738 0.089 0.000 1.354 117 Q HN -0.039 nan 8.270 nan 0.000 0.447 118 T N 1.132 115.711 114.554 0.042 0.000 2.913 118 T HA 0.040 4.369 4.350 -0.035 0.000 0.297 118 T C 0.019 174.734 174.700 0.024 0.000 1.029 118 T CA -0.437 61.674 62.100 0.019 0.000 1.104 118 T CB 0.649 69.516 68.868 -0.000 0.000 0.964 118 T HN 0.661 nan 8.240 nan 0.000 0.532 119 E N 2.176 122.384 120.200 0.014 0.000 2.311 119 E HA 0.002 4.330 4.350 -0.035 0.000 0.247 119 E C 0.739 177.343 176.600 0.007 0.000 1.215 119 E CA 0.632 57.043 56.400 0.019 0.000 0.957 119 E CB -0.869 28.835 29.700 0.006 0.000 1.020 119 E HN 0.836 nan 8.360 nan 0.000 0.461 120 N N 2.409 121.117 118.700 0.013 0.000 2.460 120 N HA -0.113 4.606 4.740 -0.035 0.000 0.314 120 N C 0.931 176.439 175.510 -0.003 0.000 1.626 120 N CA 0.480 53.529 53.050 -0.002 0.000 3.220 120 N CB -0.913 37.564 38.487 -0.016 0.000 1.570 120 N HN 0.573 nan 8.380 nan 0.000 1.135 121 G N 0.474 109.280 108.800 0.010 0.000 2.316 121 G HA2 -0.125 3.814 3.960 -0.035 0.000 0.203 121 G HA3 -0.125 3.814 3.960 -0.035 0.000 0.203 121 G C -0.159 174.749 174.900 0.013 0.000 0.999 121 G CA 0.149 45.253 45.100 0.007 0.000 0.649 121 G HN 0.212 nan 8.290 nan 0.000 0.489 122 I N 1.785 122.360 120.570 0.009 0.000 2.710 122 I HA 0.352 4.501 4.170 -0.035 0.000 0.286 122 I C 0.732 176.866 176.117 0.028 0.000 1.181 122 I CA 0.064 61.371 61.300 0.012 0.000 1.430 122 I CB 1.212 39.215 38.000 0.004 0.000 1.367 122 I HN 0.264 nan 8.210 nan 0.000 0.577 123 Q N 5.565 125.381 119.800 0.027 0.000 2.377 123 Q HA 0.302 4.621 4.340 -0.035 0.000 0.249 123 Q C 0.041 176.061 176.000 0.033 0.000 1.005 123 Q CA -0.399 55.425 55.803 0.034 0.000 0.912 123 Q CB 0.606 29.360 28.738 0.026 0.000 1.223 123 Q HN 0.821 nan 8.270 nan 0.000 0.459 124 T N -0.476 114.116 114.554 0.062 0.000 2.793 124 T HA 0.276 4.605 4.350 -0.035 0.000 0.299 124 T C 0.641 175.340 174.700 -0.002 0.000 1.038 124 T CA -0.213 61.935 62.100 0.081 0.000 0.948 124 T CB 0.964 70.001 68.868 0.281 0.000 1.231 124 T HN 0.402 nan 8.240 nan 0.000 0.538 125 S N -1.117 114.495 115.700 -0.147 0.000 2.650 125 S HA 0.352 4.801 4.470 -0.035 0.000 0.240 125 S C -0.560 173.867 174.600 -0.288 0.000 1.007 125 S CA -0.926 57.146 58.200 -0.212 0.000 0.984 125 S CB -0.797 62.246 63.200 -0.262 0.000 0.910 125 S HN 0.494 nan 8.310 nan 0.000 0.509 126 F N 2.154 122.006 119.950 -0.164 0.000 2.429 126 F HA 0.353 4.858 4.527 -0.036 0.000 0.348 126 F C 1.022 176.742 175.800 -0.134 0.000 1.109 126 F CA -0.504 57.329 58.000 -0.278 0.000 1.232 126 F CB 0.417 39.045 39.000 -0.619 0.000 1.157 126 F HN 0.145 nan 8.300 nan 0.000 0.564 127 D N 0.694 121.171 120.400 0.128 0.000 2.433 127 D HA 0.218 4.837 4.640 -0.035 0.000 0.255 127 D C -0.710 175.721 176.300 0.217 0.000 1.226 127 D CA -0.144 53.942 54.000 0.143 0.000 1.015 127 D CB 0.516 41.396 40.800 0.133 0.000 1.091 127 D HN 0.380 nan 8.370 nan 0.000 0.527 128 N N 0.356 119.166 118.700 0.183 0.000 2.594 128 N HA 0.261 4.979 4.740 -0.035 0.000 0.280 128 N C -1.740 173.911 175.510 0.235 0.000 1.156 128 N CA -0.264 52.895 53.050 0.182 0.000 0.831 128 N CB 1.278 39.808 38.487 0.072 0.000 1.379 128 N HN 0.425 nan 8.380 nan 0.000 0.536 129 S N 0.172 115.977 115.700 0.175 0.000 2.656 129 S HA 0.733 5.182 4.470 -0.035 0.000 0.273 129 S C -0.912 173.735 174.600 0.078 0.000 1.168 129 S CA -0.632 57.643 58.200 0.126 0.000 0.817 129 S CB 2.634 65.883 63.200 0.082 0.000 1.146 129 S HN 0.173 nan 8.310 nan 0.000 0.475 130 S N -0.663 115.057 115.700 0.034 0.000 2.550 130 S HA 0.838 5.287 4.470 -0.035 0.000 0.270 130 S C -1.749 172.838 174.600 -0.022 0.000 1.145 130 S CA -0.725 57.480 58.200 0.008 0.000 0.852 130 S CB 1.841 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 2.175 122.651 120.500 -0.040 0.000 2.725 131 R HA 0.547 4.866 4.340 -0.035 0.000 0.276 131 R C -2.577 173.664 176.300 -0.098 0.000 1.189 131 R CA -0.426 55.626 56.100 -0.080 0.000 1.083 131 R CB 0.635 30.878 30.300 -0.095 0.000 1.262 131 R HN 0.513 nan 8.270 nan 0.000 0.415 132 L N 5.915 127.075 121.223 -0.105 0.000 2.333 132 L HA 0.711 5.029 4.340 -0.035 0.000 0.280 132 L C -1.372 175.421 176.870 -0.128 0.000 1.004 132 L CA -0.418 54.360 54.840 -0.103 0.000 0.820 132 L CB 1.575 43.596 42.059 -0.063 0.000 1.247 132 L HN 0.707 nan 8.230 nan 0.000 0.416 133 I N 5.467 125.952 120.570 -0.140 0.000 2.498 133 I HA 0.529 4.678 4.170 -0.035 0.000 0.290 133 I C -1.102 175.008 176.117 -0.012 0.000 1.032 133 I CA -0.934 60.313 61.300 -0.088 0.000 1.073 133 I CB 2.098 40.036 38.000 -0.103 0.000 1.251 133 I HN 0.213 nan 8.210 nan 0.000 0.426 134 V N 6.645 126.613 119.914 0.090 0.000 2.482 134 V HA 0.405 4.504 4.120 -0.035 0.000 0.295 134 V C -0.416 175.803 176.094 0.208 0.000 1.026 134 V CA -0.571 61.799 62.300 0.118 0.000 0.856 134 V CB 2.165 34.035 31.823 0.079 0.000 1.001 134 V HN 0.545 nan 8.190 nan 0.000 0.424 135 L N 5.546 126.946 121.223 0.295 0.000 2.322 135 L HA 0.758 5.077 4.340 -0.035 0.000 0.279 135 L C -0.213 176.772 176.870 0.192 0.000 1.036 135 L CA -0.270 54.730 54.840 0.267 0.000 0.807 135 L CB 1.276 43.527 42.059 0.320 0.000 1.226 135 L HN 0.616 nan 8.230 nan 0.000 0.433 136 R N 4.080 124.664 120.500 0.141 0.000 2.476 136 R HA 0.689 5.008 4.340 -0.035 0.000 0.305 136 R C -1.232 175.137 176.300 0.115 0.000 0.965 136 R CA -0.553 55.595 56.100 0.080 0.000 0.867 136 R CB 2.041 32.322 30.300 -0.031 0.000 1.176 136 R HN 0.760 nan 8.270 nan 0.000 0.447 137 A N 5.464 128.318 122.820 0.057 0.000 2.664 137 A HA 0.420 4.719 4.320 -0.035 0.000 0.338 137 A C -2.455 175.110 177.584 -0.031 0.000 1.280 137 A CA -1.568 50.495 52.037 0.042 0.000 0.809 137 A CB 0.485 19.494 19.000 0.016 0.000 1.114 137 A HN 0.389 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 -0.155 62.886 63.100 -0.099 0.000 0.806 138 P CB 1.532 33.157 31.700 -0.125 0.000 0.984 139 I N 1.361 121.863 120.570 -0.113 0.000 2.436 139 I HA 0.659 4.808 4.170 -0.035 0.000 0.289 139 I C 0.600 176.692 176.117 -0.041 0.000 1.010 139 I CA -0.331 60.940 61.300 -0.049 0.000 1.098 139 I CB 2.154 40.114 38.000 -0.067 0.000 1.266 139 I HN 0.494 nan 8.210 nan 0.000 0.434 140 G N 4.917 113.735 108.800 0.029 0.000 2.649 140 G HA2 0.748 4.686 3.960 -0.035 0.000 0.290 140 G HA3 0.748 4.686 3.960 -0.035 0.000 0.290 140 G C -1.613 173.367 174.900 0.133 0.000 1.426 140 G CA -0.497 44.595 45.100 -0.013 0.000 0.794 140 G HN 0.523 nan 8.290 nan 0.000 0.483 141 F N -1.472 118.482 119.950 0.007 0.000 2.726 141 F HA 0.915 5.421 4.527 -0.036 0.000 0.324 141 F C -0.513 175.226 175.800 -0.102 0.000 1.140 141 F CA -1.598 56.377 58.000 -0.042 0.000 0.964 141 F CB 1.912 40.939 39.000 0.045 0.000 1.399 141 F HN 0.738 nan 8.300 nan 0.000 0.491 142 S N 0.507 116.316 115.700 0.181 0.000 2.562 142 S HA 0.526 4.975 4.470 -0.035 0.000 0.274 142 S C -2.577 172.006 174.600 -0.029 0.000 1.160 142 S CA -0.405 57.796 58.200 0.001 0.000 0.933 142 S CB 0.902 64.029 63.200 -0.122 0.000 1.100 142 S HN 0.887 nan 8.310 nan 0.000 0.468 143 Y N 3.181 123.304 120.300 -0.296 0.000 2.376 143 Y HA 0.567 5.095 4.550 -0.036 0.000 0.340 143 Y C -0.272 175.454 175.900 -0.291 0.000 0.965 143 Y CA -0.644 57.081 58.100 -0.625 0.000 1.078 143 Y CB 1.873 39.739 38.460 -0.990 0.000 1.193 143 Y HN 0.682 nan 8.280 nan 0.000 0.452 144 Q N 5.093 124.377 119.800 -0.861 0.000 2.835 144 Q HA 0.444 4.763 4.340 -0.035 0.000 0.235 144 Q C 0.621 176.058 176.000 -0.939 0.000 1.313 144 Q CA 0.431 55.874 55.803 -0.600 0.000 1.053 144 Q CB 0.329 28.836 28.738 -0.385 0.000 1.443 144 Q HN 0.836 nan 8.270 nan 0.000 0.576 145 A N 2.308 124.688 122.820 -0.734 0.000 2.024 145 A HA -0.089 4.209 4.320 -0.035 0.000 0.220 145 A C 1.273 178.747 177.584 -0.183 0.000 1.164 145 A CA 1.622 53.427 52.037 -0.386 0.000 0.643 145 A CB 0.175 19.244 19.000 0.115 0.000 0.806 145 A HN 0.573 nan 8.150 nan 0.000 0.451 146 T N -2.582 111.873 114.554 -0.166 0.000 4.617 146 T HA 0.307 4.635 4.350 -0.035 0.000 0.204 146 T C 0.346 174.997 174.700 -0.083 0.000 0.898 146 T CA 1.139 63.186 62.100 -0.088 0.000 1.387 146 T CB -1.037 67.820 68.868 -0.017 0.000 0.765 146 T HN 1.371 nan 8.240 nan 0.000 0.563 147 S N 1.317 116.950 115.700 -0.112 0.000 2.370 147 S HA -0.354 4.095 4.470 -0.035 0.000 0.233 147 S C 1.382 175.900 174.600 -0.136 0.000 1.258 147 S CA 3.245 61.381 58.200 -0.107 0.000 1.695 147 S CB -1.135 62.011 63.200 -0.090 0.000 2.249 147 S HN 0.993 nan 8.310 nan 0.000 0.639 148 K N 0.424 120.742 120.400 -0.137 0.000 2.216 148 K HA 0.435 4.734 4.320 -0.035 0.000 0.207 148 K C 0.890 177.395 176.600 -0.157 0.000 1.041 148 K CA 0.494 56.612 56.287 -0.282 0.000 0.966 148 K CB -0.364 31.994 32.500 -0.236 0.000 0.955 148 K HN 0.500 nan 8.250 nan 0.000 0.468 149 L N 0.329 121.586 121.223 0.055 0.000 2.400 149 L HA 0.603 4.922 4.340 -0.035 0.000 0.264 149 L C -0.838 176.063 176.870 0.051 0.000 1.061 149 L CA -0.338 54.585 54.840 0.138 0.000 0.799 149 L CB 1.297 43.446 42.059 0.150 0.000 1.240 149 L HN 0.068 nan 8.230 nan 0.000 0.461 150 T N 1.388 115.981 114.554 0.065 0.000 3.187 150 T HA 0.347 4.676 4.350 -0.035 0.000 0.328 150 T C -0.605 174.148 174.700 0.089 0.000 0.951 150 T CA -0.153 61.963 62.100 0.028 0.000 1.049 150 T CB 0.052 68.923 68.868 0.005 0.000 1.015 150 T HN 0.552 nan 8.240 nan 0.000 0.461 151 F N 1.957 121.888 119.950 -0.032 0.000 2.496 151 F HA 0.520 5.026 4.527 -0.035 0.000 0.344 151 F C 0.909 176.667 175.800 -0.071 0.000 1.155 151 F CA 0.103 58.109 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 2.922 111.921 108.800 0.331 0.000 2.334 152 G HA2 0.552 4.491 3.960 -0.035 0.000 0.290 152 G HA3 0.552 4.491 3.960 -0.035 0.000 0.290 152 G C -1.929 172.744 174.900 -0.378 0.000 1.310 152 G CA -0.078 44.894 45.100 -0.213 0.000 1.308 152 G HN 0.922 nan 8.290 nan 0.000 0.612 153 A N 1.060 123.304 122.820 -0.961 0.000 2.389 153 A HA 0.998 5.297 4.320 -0.035 0.000 0.293 153 A C -0.053 177.175 177.584 -0.594 0.000 1.186 153 A CA -0.530 51.093 52.037 -0.690 0.000 0.828 153 A CB 2.134 20.738 19.000 -0.660 0.000 1.369 153 A HN 2.048 nan 8.150 nan 0.000 0.446 154 S N -1.107 114.385 115.700 -0.346 0.000 2.639 154 S HA 0.457 4.906 4.470 -0.035 0.000 0.319 154 S C -0.917 173.540 174.600 -0.238 0.000 0.991 154 S CA -0.001 58.042 58.200 -0.260 0.000 0.858 154 S CB 0.295 63.345 63.200 -0.250 0.000 1.068 154 S HN 2.031 nan 8.310 nan 0.000 0.458 155 V N 2.225 121.994 119.914 -0.241 0.000 3.096 155 V HA 0.797 4.896 4.120 -0.035 0.000 0.319 155 V C 0.278 176.156 176.094 -0.359 0.000 1.082 155 V CA -0.200 61.900 62.300 -0.333 0.000 1.022 155 V CB 1.503 33.072 31.823 -0.422 0.000 1.103 155 V HN 0.797 nan 8.190 nan 0.000 0.455 156 D N -0.361 119.772 120.400 -0.445 0.000 2.970 156 D HA 0.499 5.117 4.640 -0.035 0.000 0.236 156 D C -0.281 175.787 176.300 -0.387 0.000 1.415 156 D CA 1.002 54.796 54.000 -0.343 0.000 1.279 156 D CB 0.250 40.935 40.800 -0.192 0.000 0.932 156 D HN 0.895 nan 8.370 nan 0.000 0.216 157 L N 0.449 121.537 121.223 -0.225 0.000 1.581 157 L HA -0.025 4.294 4.340 -0.035 0.000 0.585 157 L C -1.980 174.963 176.870 0.121 0.000 0.999 157 L CA 0.013 54.885 54.840 0.053 0.000 1.246 157 L CB -1.476 40.549 42.059 -0.056 0.000 2.080 157 L HN 0.010 nan 8.230 nan 0.000 1.066 158 V N 5.498 125.535 119.914 0.205 0.000 2.555 158 V HA 0.666 4.765 4.120 -0.035 0.000 0.302 158 V C -0.533 175.721 176.094 0.266 0.000 1.038 158 V CA -0.288 62.121 62.300 0.183 0.000 0.887 158 V CB 1.955 33.850 31.823 0.120 0.000 0.991 158 V HN 0.880 nan 8.190 nan 0.000 0.434 159 W N 4.074 125.422 121.300 0.080 0.000 2.475 159 W HA 0.700 5.340 4.660 -0.033 0.000 0.320 159 W C -0.373 176.185 176.519 0.065 0.000 1.022 159 W CA -0.213 57.178 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 3.399 117.659 114.554 -0.490 0.000 2.829 160 T HA 0.597 4.926 4.350 -0.035 0.000 0.280 160 T C -0.813 173.393 174.700 -0.824 0.000 0.999 160 T CA -0.781 61.031 62.100 -0.481 0.000 0.983 160 T CB 1.741 70.483 68.868 -0.211 0.000 0.968 160 T HN 0.282 nan 8.240 nan 0.000 0.446 161 S N 1.641 116.933 115.700 -0.680 0.000 2.526 161 S HA 0.745 5.193 4.470 -0.035 0.000 0.293 161 S C -1.553 172.892 174.600 -0.258 0.000 1.092 161 S CA -0.809 57.055 58.200 -0.561 0.000 0.980 161 S CB 1.026 63.862 63.200 -0.605 0.000 1.048 161 S HN 0.657 nan 8.310 nan 0.000 0.483 162 L N 4.992 126.117 121.223 -0.165 0.000 2.404 162 L HA 0.633 4.952 4.340 -0.035 0.000 0.272 162 L C -1.317 175.523 176.870 -0.050 0.000 0.980 162 L CA -0.265 54.520 54.840 -0.092 0.000 0.836 162 L CB 1.578 43.601 42.059 -0.059 0.000 1.238 162 L HN 0.628 nan 8.230 nan 0.000 0.408 163 N N 5.952 124.628 118.700 -0.041 0.000 2.400 163 N HA 0.587 5.306 4.740 -0.035 0.000 0.288 163 N C -1.490 174.021 175.510 0.001 0.000 1.024 163 N CA -0.330 52.716 53.050 -0.007 0.000 0.894 163 N CB 2.550 41.035 38.487 -0.004 0.000 1.173 163 N HN 0.613 nan 8.380 nan 0.000 0.487 164 L N 1.299 122.534 121.223 0.020 0.000 2.445 164 L HA 0.413 4.732 4.340 -0.035 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 44.534 42.059 -0.009 0.000 1.339 164 L HN 0.402 nan 8.230 nan 0.000 0.409 165 E N 3.418 123.650 120.200 0.052 0.000 2.317 165 E HA 0.537 4.866 4.350 -0.035 0.000 0.270 165 E C -1.904 174.737 176.600 0.067 0.000 0.899 165 E CA -0.270 56.197 56.400 0.111 0.000 0.814 165 E CB 1.921 31.750 29.700 0.215 0.000 1.296 165 E HN 0.354 nan 8.360 nan 0.000 0.404 166 L N 4.695 125.832 121.223 -0.144 0.000 2.528 166 L HA 0.559 4.878 4.340 -0.035 0.000 0.267 166 L C -2.019 174.814 176.870 -0.062 0.000 0.961 166 L CA -0.517 54.285 54.840 -0.064 0.000 0.866 166 L CB 1.456 43.484 42.059 -0.051 0.000 1.248 166 L HN 0.644 nan 8.230 nan 0.000 0.404 167 L N 5.498 126.782 121.223 0.102 0.000 2.307 167 L HA 0.637 4.955 4.340 -0.035 0.000 0.282 167 L C -1.371 175.502 176.870 0.006 0.000 1.051 167 L CA -0.527 54.362 54.840 0.083 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 7.500 128.719 121.223 -0.007 0.000 2.342 168 L HA 0.506 4.825 4.340 -0.035 0.000 0.276 168 L C -2.145 174.720 176.870 -0.009 0.000 0.997 168 L CA -1.926 52.913 54.840 -0.002 0.000 0.838 168 L CB 1.801 43.871 42.059 0.018 0.000 1.224 168 L HN 0.485 nan 8.230 nan 0.000 0.416 169 P HA -0.038 nan 4.420 nan 0.000 0.270 169 P C 0.656 177.955 177.300 -0.002 0.000 1.227 169 P CA -0.050 63.052 63.100 0.003 0.000 0.788 169 P CB 1.143 32.858 31.700 0.026 0.000 0.926 170 S N 1.457 117.151 115.700 -0.009 0.000 2.387 170 S HA -0.169 4.280 4.470 -0.035 0.000 0.230 170 S C 1.996 176.594 174.600 -0.002 0.000 1.035 170 S CA 2.159 60.353 58.200 -0.011 0.000 1.014 170 S CB -1.030 62.157 63.200 -0.021 0.000 0.836 170 S HN 0.670 nan 8.310 nan 0.000 0.466 171 S N 0.596 116.298 115.700 0.003 0.000 2.368 171 S HA -0.155 4.294 4.470 -0.035 0.000 0.225 171 S C 1.980 176.583 174.600 0.005 0.000 1.030 171 S CA 1.155 59.358 58.200 0.005 0.000 0.999 171 S CB -0.765 62.441 63.200 0.009 0.000 0.844 171 S HN 0.676 nan 8.310 nan 0.000 0.459 172 Q N 0.706 120.511 119.800 0.007 0.000 2.084 172 Q HA -0.079 4.239 4.340 -0.035 0.000 0.202 172 Q C 2.586 178.590 176.000 0.006 0.000 0.978 172 Q CA 1.887 57.693 55.803 0.005 0.000 0.844 172 Q CB -0.592 28.149 28.738 0.006 0.000 0.898 172 Q HN 0.761 nan 8.270 nan 0.000 0.426 173 V N -2.838 117.080 119.914 0.008 0.000 2.427 173 V HA -0.028 4.070 4.120 -0.035 0.000 0.248 173 V C 2.052 178.152 176.094 0.010 0.000 1.051 173 V CA 1.875 64.183 62.300 0.013 0.000 1.048 173 V CB -1.457 30.374 31.823 0.014 0.000 0.666 173 V HN 0.311 nan 8.190 nan 0.000 0.456 174 G N 0.261 109.065 108.800 0.005 0.000 2.440 174 G HA2 -0.159 3.780 3.960 -0.035 0.000 0.218 174 G HA3 -0.159 3.780 3.960 -0.035 0.000 0.218 174 G C 1.715 176.617 174.900 0.003 0.000 1.154 174 G CA 1.311 46.414 45.100 0.004 0.000 0.767 174 G HN 0.866 nan 8.290 nan 0.000 0.552 175 A N 0.274 123.094 122.820 0.001 0.000 1.929 175 A HA 0.205 4.504 4.320 -0.035 0.000 0.216 175 A C 2.433 180.015 177.584 -0.004 0.000 1.176 175 A CA 1.006 53.042 52.037 -0.002 0.000 0.628 175 A CB -0.313 18.685 19.000 -0.003 0.000 0.816 175 A HN 0.350 nan 8.150 nan 0.000 0.444 176 L N -0.907 120.315 121.223 -0.002 0.000 1.994 176 L HA -0.170 4.149 4.340 -0.035 0.000 0.208 176 L C 2.855 179.725 176.870 -0.001 0.000 1.071 176 L CA 1.880 56.717 54.840 -0.004 0.000 0.745 176 L CB -0.983 41.077 42.059 0.000 0.000 0.892 176 L HN 0.331 nan 8.230 nan 0.000 0.431 177 T N -0.068 114.489 114.554 0.005 0.000 2.652 177 T HA -0.235 4.094 4.350 -0.035 0.000 0.267 177 T C 1.882 176.584 174.700 0.003 0.000 1.039 177 T CA 1.612 63.717 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 0.908 123.729 122.820 0.001 0.000 2.015 178 A HA -0.098 4.200 4.320 -0.035 0.000 0.219 178 A C 2.134 179.716 177.584 -0.004 0.000 1.163 178 A CA 1.257 53.294 52.037 -0.001 0.000 0.646 178 A CB -0.492 18.507 19.000 -0.001 0.000 0.806 178 A HN 0.590 nan 8.150 nan 0.000 0.448 179 Q N -1.860 117.936 119.800 -0.007 0.000 2.432 179 Q HA 0.221 4.540 4.340 -0.035 0.000 0.205 179 Q C 1.289 177.281 176.000 -0.013 0.000 0.945 179 Q CA 0.457 56.254 55.803 -0.011 0.000 0.924 179 Q CB 0.074 28.803 28.738 -0.015 0.000 1.016 179 Q HN 0.859 nan 8.270 nan 0.000 0.503 180 G N 0.933 109.728 108.800 -0.009 0.000 2.176 180 G HA2 -0.265 3.674 3.960 -0.035 0.000 0.253 180 G HA3 -0.265 3.674 3.960 -0.035 0.000 0.253 180 G C 0.710 175.601 174.900 -0.014 0.000 0.979 180 G CA 0.389 45.483 45.100 -0.010 0.000 0.641 180 G HN 0.289 nan 8.290 nan 0.000 0.530 181 N N -0.374 118.315 118.700 -0.018 0.000 2.457 181 N HA 0.088 4.806 4.740 -0.035 0.000 0.180 181 N C 0.765 176.265 175.510 -0.016 0.000 1.050 181 N CA 0.647 53.681 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 0.835 122.057 121.223 -0.002 0.000 2.319 182 L HA 0.297 4.616 4.340 -0.035 0.000 0.281 182 L C -0.655 176.227 176.870 0.021 0.000 1.005 182 L CA -0.109 54.739 54.840 0.015 0.000 0.828 182 L CB 1.220 43.293 42.059 0.024 0.000 1.227 182 L HN -0.144 nan 8.230 nan 0.000 0.415 183 S N 2.190 117.907 115.700 0.028 0.000 2.806 183 S HA 1.017 5.466 4.470 -0.035 0.000 0.306 183 S C -0.417 174.212 174.600 0.047 0.000 1.167 183 S CA -0.331 57.887 58.200 0.029 0.000 0.847 183 S CB 1.850 65.060 63.200 0.016 0.000 1.216 183 S HN 1.085 nan 8.310 nan 0.000 0.532 184 G N -0.578 108.246 108.800 0.040 0.000 2.484 184 G HA2 0.321 4.260 3.960 -0.035 0.000 0.685 184 G HA3 0.321 4.260 3.960 -0.035 0.000 0.685 184 G C 0.448 175.374 174.900 0.044 0.000 1.294 184 G CA -0.192 44.938 45.100 0.049 0.000 0.879 184 G HN 1.180 nan 8.290 nan 0.000 0.646 185 G N -0.758 108.065 108.800 0.039 0.000 2.509 185 G HA2 0.090 4.029 3.960 -0.035 0.000 0.218 185 G HA3 0.090 4.029 3.960 -0.035 0.000 0.218 185 G C 1.720 176.644 174.900 0.040 0.000 1.124 185 G CA 1.172 46.291 45.100 0.032 0.000 0.776 185 G HN 0.737 nan 8.290 nan 0.000 0.547 186 L N 0.319 121.577 121.223 0.059 0.000 2.478 186 L HA 0.009 4.328 4.340 -0.035 0.000 0.223 186 L C 2.713 179.613 176.870 0.050 0.000 1.140 186 L CA -0.131 54.746 54.840 0.062 0.000 0.842 186 L CB -0.037 42.081 42.059 0.098 0.000 0.953 186 L HN 0.094 nan 8.230 nan 0.000 0.452 187 V N 1.126 121.069 119.914 0.048 0.000 2.223 187 V HA -0.173 3.926 4.120 -0.035 0.000 0.244 187 V C -0.161 175.954 176.094 0.036 0.000 1.045 187 V CA 2.109 64.433 62.300 0.040 0.000 1.000 187 V CB -1.720 30.125 31.823 0.035 0.000 0.635 187 V HN 0.391 nan 8.190 nan 0.000 0.445 188 P HA -0.082 nan 4.420 nan 0.000 0.225 188 P C 1.533 178.851 177.300 0.031 0.000 1.148 188 P CA 1.842 64.959 63.100 0.028 0.000 0.779 188 P CB -0.023 31.690 31.700 0.022 0.000 0.780 189 S N -0.785 114.934 115.700 0.032 0.000 2.456 189 S HA 0.105 4.554 4.470 -0.035 0.000 0.224 189 S C 1.978 176.603 174.600 0.041 0.000 1.035 189 S CA 0.127 58.344 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 0.090 nan 8.310 nan 0.000 0.508 190 L N 1.186 122.439 121.223 0.051 0.000 2.354 190 L HA 0.332 4.651 4.340 -0.035 0.000 0.212 190 L C 2.929 179.872 176.870 0.123 0.000 1.091 190 L CA 0.595 55.488 54.840 0.088 0.000 0.828 190 L CB -0.660 41.436 42.059 0.063 0.000 0.973 190 L HN 0.374 nan 8.230 nan 0.000 0.461 191 A N 1.018 123.883 122.820 0.075 0.000 1.971 191 A HA -0.243 4.055 4.320 -0.035 0.000 0.222 191 A C 2.328 179.949 177.584 0.061 0.000 1.182 191 A CA 2.190 54.262 52.037 0.057 0.000 0.649 191 A CB -1.228 17.795 19.000 0.038 0.000 0.818 191 A HN 0.453 nan 8.150 nan 0.000 0.458 192 G N -2.229 106.619 108.800 0.081 0.000 2.421 192 G HA2 -0.070 3.869 3.960 -0.035 0.000 0.217 192 G HA3 -0.070 3.869 3.960 -0.035 0.000 0.217 192 G C 1.372 176.334 174.900 0.103 0.000 1.143 192 G CA 0.983 46.129 45.100 0.075 0.000 0.784 192 G HN 0.485 nan 8.290 nan 0.000 0.541 193 F N 1.160 121.107 119.950 -0.004 0.000 2.128 193 F HA 0.030 4.536 4.527 -0.036 0.000 0.295 193 F C 2.613 178.408 175.800 -0.008 0.000 1.100 193 F CA 0.970 58.967 58.000 -0.005 0.000 1.260 193 F CB -0.281 38.715 39.000 -0.007 0.000 1.009 193 F HN -0.011 nan 8.300 nan 0.000 0.476 194 V N 0.366 120.267 119.914 -0.021 0.000 2.307 194 V HA -0.024 4.075 4.120 -0.035 0.000 0.245 194 V C 2.001 178.024 176.094 -0.119 0.000 1.045 194 V CA 1.257 63.493 62.300 -0.107 0.000 1.024 194 V CB -1.537 30.284 31.823 -0.004 0.000 0.651 194 V HN 0.732 nan 8.190 nan 0.000 0.449 195 G N -0.083 108.682 108.800 -0.058 0.000 2.596 195 G HA2 -0.458 3.480 3.960 -0.035 0.000 0.295 195 G HA3 -0.458 3.480 3.960 -0.035 0.000 0.295 195 G C 0.990 175.865 174.900 -0.041 0.000 1.240 195 G CA 1.010 46.081 45.100 -0.049 0.000 0.985 195 G HN 0.471 nan 8.290 nan 0.000 0.555 196 T N -0.368 114.161 114.554 -0.042 0.000 3.010 196 T HA 0.335 4.664 4.350 -0.035 0.000 0.252 196 T C 1.974 176.654 174.700 -0.033 0.000 1.047 196 T CA 1.821 63.903 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 1.639 nan 8.240 nan 0.000 0.464 197 G N 0.002 108.772 108.800 -0.049 0.000 3.575 197 G HA2 0.552 4.490 3.960 -0.035 0.000 0.273 197 G HA3 0.552 4.490 3.960 -0.035 0.000 0.273 197 G C 0.599 175.463 174.900 -0.060 0.000 1.053 197 G CA 0.165 45.238 45.100 -0.045 0.000 0.803 197 G HN 0.614 nan 8.290 nan 0.000 0.528 198 G N -0.476 108.275 108.800 -0.082 0.000 2.782 198 G HA2 0.823 4.762 3.960 -0.035 0.000 0.201 198 G HA3 0.823 4.762 3.960 -0.035 0.000 0.201 198 G C -0.323 174.541 174.900 -0.061 0.000 1.374 198 G CA 0.058 45.098 45.100 -0.099 0.000 1.039 198 G HN 0.929 nan 8.290 nan 0.000 0.576 199 A N -2.787 119.994 122.820 -0.065 0.000 2.483 199 A HA 0.894 5.193 4.320 -0.035 0.000 0.306 199 A C -1.242 176.298 177.584 -0.073 0.000 1.137 199 A CA 0.183 52.187 52.037 -0.054 0.000 0.626 199 A CB 0.622 19.593 19.000 -0.048 0.000 1.352 199 A HN 2.256 nan 8.150 nan 0.000 0.508 200 A N -0.485 122.276 122.820 -0.099 0.000 2.486 200 A HA 0.740 5.039 4.320 -0.035 0.000 0.300 200 A C -1.277 176.175 177.584 -0.221 0.000 1.048 200 A CA -0.183 51.753 52.037 -0.169 0.000 0.696 200 A CB 1.160 20.070 19.000 -0.151 0.000 1.278 200 A HN 1.813 nan 8.150 nan 0.000 0.405 201 H N 0.538 119.303 119.070 -0.508 0.000 2.538 201 H HA 0.720 5.254 4.556 -0.036 0.000 0.353 201 H C -1.932 173.073 175.328 -0.538 0.000 1.109 201 H CA -0.697 55.026 56.048 -0.542 0.000 1.192 201 H CB 0.990 30.138 29.762 -1.023 0.000 1.555 201 H HN 0.476 nan 8.280 nan 0.000 0.518 202 F N 2.898 122.340 119.950 -0.847 0.000 2.436 202 F HA 0.404 4.910 4.527 -0.036 0.000 0.340 202 F C 0.033 175.425 175.800 -0.679 0.000 1.113 202 F CA -0.325 57.313 58.000 -0.602 0.000 1.022 202 F CB 1.878 40.651 39.000 -0.378 0.000 1.128 202 F HN 0.454 nan 8.300 nan 0.000 0.466 203 S N 4.684 120.308 115.700 -0.126 0.000 2.594 203 S HA 0.728 5.177 4.470 -0.035 0.000 0.296 203 S C -1.402 173.256 174.600 0.095 0.000 1.124 203 S CA -0.529 57.687 58.200 0.025 0.000 1.011 203 S CB 0.715 64.032 63.200 0.195 0.000 1.016 203 S HN 0.487 nan 8.310 nan 0.000 0.485 204 L N 5.063 126.338 121.223 0.087 0.000 2.470 204 L HA 0.422 4.740 4.340 -0.035 0.000 0.253 204 L C 0.960 177.877 176.870 0.078 0.000 1.163 204 L CA 0.007 54.898 54.840 0.085 0.000 0.932 204 L CB 1.167 43.261 42.059 0.058 0.000 1.213 204 L HN 0.806 nan 8.230 nan 0.000 0.485 205 S N -0.290 115.465 115.700 0.092 0.000 2.523 205 S HA 0.277 4.726 4.470 -0.035 0.000 0.217 205 S C 0.965 175.612 174.600 0.079 0.000 0.996 205 S CA -0.435 57.817 58.200 0.087 0.000 0.921 205 S CB 0.216 63.476 63.200 0.100 0.000 0.829 205 S HN 0.336 nan 8.310 nan 0.000 0.495 206 R N 2.852 123.400 120.500 0.080 0.000 2.543 206 R HA 0.478 4.796 4.340 -0.035 0.000 0.277 206 R C -0.214 176.137 176.300 0.085 0.000 1.074 206 R CA -0.001 56.146 56.100 0.079 0.000 1.076 206 R CB 0.071 30.419 30.300 0.080 0.000 0.993 206 R HN 0.292 nan 8.270 nan 0.000 0.459 207 N N 0.303 119.056 118.700 0.090 0.000 2.319 207 N HA 0.353 5.072 4.740 -0.035 0.000 0.305 207 N C -0.424 175.160 175.510 0.123 0.000 1.103 207 N CA 0.051 53.168 53.050 0.112 0.000 0.815 207 N CB 1.244 39.798 38.487 0.112 0.000 1.288 207 N HN 0.552 nan 8.380 nan 0.000 0.493 208 S N 0.374 116.179 115.700 0.175 0.000 4.064 208 S HA -0.229 4.219 4.470 -0.035 0.000 0.625 208 S C -0.071 174.630 174.600 0.167 0.000 2.010 208 S CA 1.620 59.938 58.200 0.196 0.000 4.186 208 S CB -1.601 61.677 63.200 0.129 0.000 0.211 208 S HN 0.984 nan 8.310 nan 0.000 0.605 209 T N -1.217 113.406 114.554 0.116 0.000 3.226 209 T HA 0.828 5.157 4.350 -0.035 0.000 0.378 209 T C -0.077 174.664 174.700 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 69.712 68.868 0.101 0.000 1.044 209 T HN 1.844 nan 8.240 nan 0.000 0.586 210 A N 2.537 125.397 122.820 0.067 0.000 3.542 210 A HA 0.419 4.717 4.320 -0.035 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 -1.310 17.716 19.000 0.043 0.000 0.907 210 A HN 1.435 nan 8.150 nan 0.000 0.426 211 G N -0.015 108.823 108.800 0.064 0.000 3.134 211 G HA2 0.161 4.100 3.960 -0.035 0.000 0.227 211 G HA3 0.161 4.100 3.960 -0.035 0.000 0.227 211 G C 2.135 177.077 174.900 0.071 0.000 1.076 211 G CA 2.751 47.892 45.100 0.069 0.000 0.725 211 G HN 2.561 nan 8.290 nan 0.000 0.675 212 G N -1.185 107.660 108.800 0.074 0.000 2.846 212 G HA2 0.401 4.339 3.960 -0.035 0.000 0.225 212 G HA3 0.401 4.339 3.960 -0.035 0.000 0.225 212 G C 0.389 175.338 174.900 0.081 0.000 1.285 212 G CA 1.760 46.903 45.100 0.071 0.000 1.055 212 G HN 2.433 nan 8.290 nan 0.000 0.579 213 A N -2.160 120.706 122.820 0.076 0.000 2.365 213 A HA 0.375 4.673 4.320 -0.035 0.000 0.656 213 A C 0.246 177.853 177.584 0.039 0.000 0.250 213 A CA 0.474 52.553 52.037 0.070 0.000 0.179 213 A CB -1.593 17.471 19.000 0.108 0.000 3.798 213 A HN 2.246 nan 8.150 nan 0.000 0.525 214 V N 3.899 123.822 119.914 0.015 0.000 2.450 214 V HA 0.466 4.565 4.120 -0.035 0.000 0.281 214 V C 0.463 176.504 176.094 -0.089 0.000 1.019 214 V CA 1.091 63.383 62.300 -0.013 0.000 1.062 214 V CB 0.126 31.949 31.823 -0.002 0.000 0.979 214 V HN 1.294 nan 8.190 nan 0.000 0.477 215 D N 3.446 123.785 120.400 -0.103 0.000 2.692 215 D HA 0.864 5.483 4.640 -0.035 0.000 0.303 215 D C -0.751 175.456 176.300 -0.154 0.000 1.278 215 D CA -0.396 53.459 54.000 -0.241 0.000 0.852 215 D CB 1.944 42.541 40.800 -0.338 0.000 1.375 215 D HN 0.770 nan 8.370 nan 0.000 0.453 216 A N -0.652 122.038 122.820 -0.215 0.000 2.612 216 A HA 0.693 4.992 4.320 -0.035 0.000 0.293 216 A C -1.692 175.866 177.584 -0.043 0.000 1.075 216 A CA -0.696 51.296 52.037 -0.075 0.000 0.680 216 A CB 1.598 20.577 19.000 -0.036 0.000 1.279 216 A HN 0.704 nan 8.150 nan 0.000 0.411 217 V N 0.105 120.061 119.914 0.070 0.000 2.735 217 V HA 0.949 5.048 4.120 -0.035 0.000 0.310 217 V C 0.556 176.731 176.094 0.135 0.000 1.061 217 V CA 0.220 62.620 62.300 0.168 0.000 0.913 217 V CB 1.644 33.606 31.823 0.232 0.000 1.005 217 V HN 1.849 nan 8.190 nan 0.000 0.428 218 G N 1.271 110.197 108.800 0.210 0.000 2.606 218 G HA2 0.542 4.480 3.960 -0.035 0.000 0.300 218 G HA3 0.542 4.480 3.960 -0.035 0.000 0.300 218 G C -1.989 173.196 174.900 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 -0.770 120.550 121.300 0.034 0.000 2.594 219 W HA 0.635 5.274 4.660 -0.034 0.000 0.365 219 W C 0.440 176.964 176.519 0.008 0.000 1.196 219 W CA -0.312 57.044 57.345 0.017 0.000 1.258 219 W CB 2.463 31.928 29.460 0.009 0.000 1.405 219 W HN 0.921 nan 8.180 nan 0.000 0.640 220 G N -0.382 108.485 108.800 0.111 0.000 2.451 220 G HA2 0.536 4.475 3.960 -0.035 0.000 0.292 220 G HA3 0.536 4.475 3.960 -0.035 0.000 0.292 220 G C -1.319 173.513 174.900 -0.113 0.000 1.427 220 G CA 0.063 45.174 45.100 0.018 0.000 0.792 220 G HN 0.856 nan 8.290 nan 0.000 0.498 221 G N -0.650 108.088 108.800 -0.104 0.000 2.338 221 G HA2 0.779 4.718 3.960 -0.035 0.000 0.295 221 G HA3 0.779 4.718 3.960 -0.035 0.000 0.295 221 G C -1.266 173.567 174.900 -0.111 0.000 1.461 221 G CA 0.169 45.157 45.100 -0.186 0.000 0.817 221 G HN 1.509 nan 8.290 nan 0.000 0.556 222 R N -1.274 119.149 120.500 -0.128 0.000 2.762 222 R HA 0.843 5.162 4.340 -0.035 0.000 0.271 222 R C -2.081 174.210 176.300 -0.015 0.000 1.038 222 R CA -0.744 55.347 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 1.613 nan 8.270 nan 0.000 0.457 223 L N -3.270 118.007 121.223 0.091 0.000 2.612 223 L HA 0.935 5.253 4.340 -0.035 0.000 0.256 223 L C -0.338 176.617 176.870 0.142 0.000 0.949 223 L CA -0.206 54.701 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 0.629 109.501 108.800 0.121 0.000 2.706 224 G HA2 0.877 4.816 3.960 -0.035 0.000 0.307 224 G HA3 0.877 4.816 3.960 -0.035 0.000 0.307 224 G C -1.905 173.046 174.900 0.084 0.000 1.307 224 G CA -0.079 45.073 45.100 0.085 0.000 0.790 224 G HN 1.360 nan 8.290 nan 0.000 0.503 225 L N -2.858 118.388 121.223 0.038 0.000 2.999 225 L HA 0.941 5.260 4.340 -0.035 0.000 0.274 225 L C -0.287 176.617 176.870 0.056 0.000 1.044 225 L CA -0.742 54.119 54.840 0.034 0.000 0.943 225 L CB 1.274 43.328 42.059 -0.009 0.000 1.522 225 L HN 1.097 nan 8.230 nan 0.000 0.400 226 T N -2.643 111.971 114.554 0.102 0.000 2.864 226 T HA 0.810 5.139 4.350 -0.035 0.000 0.299 226 T C -1.589 173.269 174.700 0.263 0.000 1.166 226 T CA -0.689 61.530 62.100 0.199 0.000 1.007 226 T CB 1.899 70.962 68.868 0.324 0.000 1.219 226 T HN 1.077 nan 8.240 nan 0.000 0.506 227 Y N -0.057 120.301 120.300 0.096 0.000 2.480 227 Y HA 0.495 5.024 4.550 -0.035 0.000 0.329 227 Y C -1.530 174.380 175.900 0.018 0.000 1.127 227 Y CA -0.897 57.228 58.100 0.042 0.000 1.037 227 Y CB 1.888 40.355 38.460 0.012 0.000 1.320 227 Y HN 0.751 nan 8.280 nan 0.000 0.446 228 K N 7.487 127.584 120.400 -0.506 0.000 2.356 228 K HA 0.275 4.574 4.320 -0.035 0.000 0.243 228 K C 0.897 177.301 176.600 -0.327 0.000 1.072 228 K CA -0.304 55.791 56.287 -0.320 0.000 1.014 228 K CB 0.541 32.851 32.500 -0.318 0.000 1.523 228 K HN 0.709 nan 8.250 nan 0.000 0.455 229 L N -1.088 120.138 121.223 0.005 0.000 2.017 229 L HA -0.029 4.290 4.340 -0.035 0.000 0.208 229 L C 1.250 178.124 176.870 0.007 0.000 1.073 229 L CA 1.184 56.103 54.840 0.132 0.000 0.745 229 L CB -0.556 41.624 42.059 0.201 0.000 0.894 229 L HN 0.324 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 4.542 4.350 -0.035 0.000 0.276 230 T C 0.317 174.973 174.700 -0.074 0.000 1.006 230 T CA -0.272 61.807 62.100 -0.033 0.000 0.970 230 T CB 1.162 70.024 68.868 -0.010 0.000 1.420 230 T HN 0.240 nan 8.240 nan 0.000 0.601 231 D N 0.745 121.104 120.400 -0.068 0.000 2.339 231 D HA 0.130 4.749 4.640 -0.035 0.000 0.217 231 D C 0.183 176.411 176.300 -0.120 0.000 1.050 231 D CA 0.324 54.268 54.000 -0.094 0.000 0.856 231 D CB -0.007 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 -1.013 117.616 118.700 -0.119 0.000 2.261 232 N HA 0.039 4.758 4.740 -0.035 0.000 0.241 232 N C -0.971 174.437 175.510 -0.171 0.000 1.374 232 N CA -0.273 52.654 53.050 -0.204 0.000 0.802 232 N CB 0.640 38.940 38.487 -0.312 0.000 1.339 232 N HN -0.264 nan 8.380 nan 0.000 0.498 233 T N 0.311 114.833 114.554 -0.053 0.000 3.066 233 T HA 0.439 4.768 4.350 -0.035 0.000 0.318 233 T C -1.259 173.429 174.700 -0.020 0.000 0.979 233 T CA -0.625 61.484 62.100 0.016 0.000 1.025 233 T CB 1.851 70.765 68.868 0.076 0.000 1.002 233 T HN 0.044 nan 8.240 nan 0.000 0.453 234 V N 5.224 125.124 119.914 -0.023 0.000 2.815 234 V HA 0.787 4.886 4.120 -0.035 0.000 0.314 234 V C -1.307 174.832 176.094 0.076 0.000 1.064 234 V CA -0.971 61.332 62.300 0.005 0.000 0.952 234 V CB 1.496 33.281 31.823 -0.063 0.000 1.020 234 V HN 0.794 nan 8.190 nan 0.000 0.439 235 L N 5.281 126.579 121.223 0.124 0.000 2.333 235 L HA 0.978 5.296 4.340 -0.035 0.000 0.269 235 L C 0.356 177.312 176.870 0.143 0.000 1.010 235 L CA -0.349 54.564 54.840 0.120 0.000 0.818 235 L CB 2.033 44.155 42.059 0.105 0.000 1.306 235 L HN 0.825 nan 8.230 nan 0.000 0.430 236 G N 0.398 109.264 108.800 0.110 0.000 2.672 236 G HA2 0.863 4.801 3.960 -0.035 0.000 0.292 236 G HA3 0.863 4.801 3.960 -0.035 0.000 0.292 236 G C -1.987 172.946 174.900 0.056 0.000 1.375 236 G CA -0.368 44.789 45.100 0.096 0.000 0.890 236 G HN 0.852 nan 8.290 nan 0.000 0.476 237 A N 0.750 123.595 122.820 0.041 0.000 2.594 237 A HA 0.808 5.107 4.320 -0.035 0.000 0.296 237 A C -0.743 176.862 177.584 0.036 0.000 1.056 237 A CA -0.445 51.611 52.037 0.032 0.000 0.693 237 A CB 1.703 20.720 19.000 0.028 0.000 1.278 237 A HN 1.924 nan 8.150 nan 0.000 0.408 238 M N 0.989 120.617 119.600 0.046 0.000 2.413 238 M HA 0.618 5.077 4.480 -0.035 0.000 0.287 238 M C -2.250 174.127 176.300 0.129 0.000 1.186 238 M CA -0.496 54.845 55.300 0.069 0.000 0.927 238 M CB 1.682 34.288 32.600 0.010 0.000 1.715 238 M HN 1.048 nan 8.290 nan 0.000 0.478 239 Y N 1.889 122.211 120.300 0.037 0.000 2.377 239 Y HA 0.608 5.137 4.550 -0.035 0.000 0.339 239 Y C -1.366 174.587 175.900 0.088 0.000 1.011 239 Y CA -0.537 57.588 58.100 0.041 0.000 1.093 239 Y CB 1.726 40.212 38.460 0.043 0.000 1.201 239 Y HN 0.979 nan 8.280 nan 0.000 0.455 240 N N 4.589 122.856 118.700 -0.721 0.000 2.372 240 N HA 0.380 5.099 4.740 -0.035 0.000 0.291 240 N C -1.462 173.553 175.510 -0.825 0.000 1.024 240 N CA -0.581 52.156 53.050 -0.521 0.000 0.873 240 N CB 0.833 39.139 38.487 -0.301 0.000 1.206 240 N HN 0.390 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 4.722 4.527 -0.035 0.000 0.331 241 F C 0.498 176.186 175.800 -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 4.511 4.320 -0.035 0.000 0.280 242 K C -0.048 176.594 176.600 0.069 0.000 1.020 242 K CA -0.385 55.908 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 -0.500 114.068 114.554 0.024 0.000 2.817 243 T HA 0.080 4.409 4.350 -0.035 0.000 0.295 243 T C 0.298 175.053 174.700 0.092 0.000 0.958 243 T CA -0.572 61.564 62.100 0.060 0.000 1.157 243 T CB 0.041 68.927 68.868 0.031 0.000 0.898 243 T HN 0.574 nan 8.240 nan 0.000 0.536 244 S N 3.464 119.240 115.700 0.127 0.000 3.700 244 S HA 0.356 4.804 4.470 -0.035 0.000 0.192 244 S C 0.031 174.694 174.600 0.106 0.000 1.430 244 S CA -0.865 57.405 58.200 0.117 0.000 0.999 244 S CB -0.220 63.058 63.200 0.130 0.000 1.411 244 S HN 0.784 nan 8.310 nan 0.000 0.491 245 V N 2.824 122.797 119.914 0.098 0.000 2.617 245 V HA 0.773 4.872 4.120 -0.035 0.000 0.298 245 V C 1.028 177.165 176.094 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 33.198 31.823 0.090 0.000 1.004 245 V HN 0.806 nan 8.190 nan 0.000 0.466 246 G N 3.682 112.512 108.800 0.050 0.000 2.494 246 G HA2 0.230 4.169 3.960 -0.035 0.000 0.270 246 G HA3 0.230 4.169 3.960 -0.035 0.000 0.270 246 G C -0.366 174.557 174.900 0.039 0.000 1.423 246 G CA -0.562 44.559 45.100 0.035 0.000 1.055 246 G HN 0.721 nan 8.290 nan 0.000 0.536 247 D N -0.113 120.301 120.400 0.023 0.000 2.341 247 D HA 0.197 4.816 4.640 -0.035 0.000 0.245 247 D C 0.238 176.548 176.300 0.017 0.000 1.106 247 D CA 0.118 54.129 54.000 0.020 0.000 0.905 247 D CB 1.664 42.466 40.800 0.003 0.000 1.202 247 D HN 0.005 nan 8.370 nan 0.000 0.426 248 L N 1.586 122.823 121.223 0.024 0.000 2.331 248 L HA 0.255 4.574 4.340 -0.035 0.000 0.278 248 L C 0.580 177.453 176.870 0.005 0.000 1.106 248 L CA 0.120 54.961 54.840 0.002 0.000 0.824 248 L CB 0.631 42.695 42.059 0.008 0.000 1.142 248 L HN 0.329 nan 8.230 nan 0.000 0.443 249 E N 1.533 121.733 120.200 0.001 0.000 2.314 249 E HA 0.719 5.048 4.350 -0.035 0.000 0.272 249 E C -0.719 175.895 176.600 0.024 0.000 0.884 249 E CA -0.468 55.941 56.400 0.015 0.000 0.753 249 E CB 2.622 32.330 29.700 0.013 0.000 1.213 249 E HN 0.710 nan 8.360 nan 0.000 0.432 250 G N 2.165 110.989 108.800 0.040 0.000 0.000 250 G HA2 0.218 4.157 3.960 -0.035 0.000 0.000 250 G HA3 0.218 4.157 3.960 -0.035 0.000 0.000 250 G C -1.542 173.402 174.900 0.074 0.000 0.000 250 G CA -0.790 44.342 45.100 0.052 0.000 0.000 250 G HN 0.251 nan 8.290 nan 0.000 0.000 251 K N 0.144 120.595 120.400 0.085 0.000 2.143 251 K HA 0.851 5.150 4.320 -0.035 0.000 0.272 251 K C -0.118 176.574 176.600 0.154 0.000 1.001 251 K CA -0.169 56.185 56.287 0.112 0.000 0.915 251 K CB 1.406 33.962 32.500 0.094 0.000 1.047 251 K HN 1.161 nan 8.250 nan 0.000 0.458 252 A N 1.178 124.138 122.820 0.233 0.000 2.549 252 A HA 0.600 4.899 4.320 -0.035 0.000 0.297 252 A C -1.048 176.710 177.584 0.289 0.000 1.061 252 A CA -0.650 51.545 52.037 0.263 0.000 0.690 252 A CB 1.409 20.618 19.000 0.348 0.000 1.287 252 A HN 0.477 nan 8.150 nan 0.000 0.402 253 T N 2.203 116.837 114.554 0.133 0.000 2.788 253 T HA 0.466 4.795 4.350 -0.035 0.000 0.296 253 T C -0.551 174.011 174.700 -0.230 0.000 1.009 253 T CA -0.126 62.004 62.100 0.050 0.000 0.949 253 T CB 0.528 69.453 68.868 0.096 0.000 0.946 253 T HN 0.685 nan 8.240 nan 0.000 0.453 254 L N 4.207 125.122 121.223 -0.515 0.000 2.276 254 L HA 0.703 5.022 4.340 -0.035 0.000 0.286 254 L C 0.043 176.642 176.870 -0.452 0.000 1.061 254 L CA 0.167 54.453 54.840 -0.923 0.000 0.807 254 L CB 1.049 42.275 42.059 -1.389 0.000 1.177 254 L HN 0.583 nan 8.230 nan 0.000 0.429 255 S N 4.872 120.323 115.700 -0.416 0.000 2.647 255 S HA 0.882 5.331 4.470 -0.035 0.000 0.300 255 S C -0.517 173.971 174.600 -0.187 0.000 1.129 255 S CA -0.240 57.845 58.200 -0.191 0.000 1.029 255 S CB 1.169 64.346 63.200 -0.039 0.000 1.007 255 S HN 1.100 nan 8.310 nan 0.000 0.484 256 A N 4.279 127.073 122.820 -0.044 0.000 2.327 256 A HA 0.812 5.111 4.320 -0.035 0.000 0.283 256 A C -0.454 177.297 177.584 0.278 0.000 1.127 256 A CA -0.663 51.432 52.037 0.098 0.000 0.810 256 A CB 0.096 19.235 19.000 0.230 0.000 1.066 256 A HN 0.898 nan 8.150 nan 0.000 0.492 257 I N 1.598 122.254 120.570 0.143 0.000 2.466 257 I HA 0.301 4.450 4.170 -0.035 0.000 0.289 257 I C 0.688 176.655 176.117 -0.251 0.000 1.026 257 I CA -0.211 61.130 61.300 0.068 0.000 1.078 257 I CB 2.288 40.310 38.000 0.037 0.000 1.249 257 I HN 0.748 nan 8.210 nan 0.000 0.429 258 S N 3.403 118.750 115.700 -0.588 0.000 2.661 258 S HA 0.344 4.792 4.470 -0.035 0.000 0.265 258 S C 1.360 175.768 174.600 -0.320 0.000 1.225 258 S CA -0.039 57.709 58.200 -0.753 0.000 0.986 258 S CB 1.030 63.621 63.200 -1.016 0.000 1.008 258 S HN 0.838 nan 8.310 nan 0.000 0.565 259 G N -0.198 108.447 108.800 -0.259 0.000 2.625 259 G HA2 -0.005 3.934 3.960 -0.035 0.000 0.214 259 G HA3 -0.005 3.934 3.960 -0.035 0.000 0.214 259 G C 0.279 175.121 174.900 -0.097 0.000 1.132 259 G CA 0.728 45.745 45.100 -0.138 0.000 0.782 259 G HN 0.917 nan 8.290 nan 0.000 0.538 260 D N -2.928 117.408 120.400 -0.107 0.000 2.538 260 D HA 0.348 4.967 4.640 -0.035 0.000 0.231 260 D C 1.414 177.695 176.300 -0.031 0.000 1.229 260 D CA 0.108 54.075 54.000 -0.054 0.000 0.828 260 D CB -0.013 40.764 40.800 -0.039 0.000 1.035 260 D HN 0.185 nan 8.370 nan 0.000 0.495 261 G N -0.332 108.446 108.800 -0.037 0.000 2.176 261 G HA2 -0.191 3.748 3.960 -0.035 0.000 0.253 261 G HA3 -0.191 3.748 3.960 -0.035 0.000 0.253 261 G C 0.611 175.547 174.900 0.060 0.000 0.979 261 G CA -0.164 44.946 45.100 0.015 0.000 0.641 261 G HN 0.859 nan 8.290 nan 0.000 0.530 262 A N -0.317 122.536 122.820 0.056 0.000 2.498 262 A HA 0.581 4.880 4.320 -0.035 0.000 0.239 262 A C 0.519 178.316 177.584 0.355 0.000 1.068 262 A CA 0.858 53.020 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 3.179 123.288 119.914 0.325 0.000 2.555 263 V HA 0.486 4.585 4.120 -0.035 0.000 0.302 263 V C -0.034 176.169 176.094 0.181 0.000 1.038 263 V CA -0.429 62.059 62.300 0.313 0.000 0.887 263 V CB 1.600 33.580 31.823 0.261 0.000 0.991 263 V HN 0.783 nan 8.190 nan 0.000 0.434 264 L N 7.151 128.436 121.223 0.103 0.000 2.480 264 L HA 0.476 4.795 4.340 -0.035 0.000 0.253 264 L C -2.356 174.481 176.870 -0.056 0.000 1.324 264 L CA -1.496 53.266 54.840 -0.130 0.000 0.916 264 L CB 2.006 43.730 42.059 -0.559 0.000 1.160 264 L HN 0.489 nan 8.230 nan 0.000 0.503 265 P HA 0.232 nan 4.420 nan 0.000 0.272 265 P C -1.255 176.050 177.300 0.008 0.000 1.230 265 P CA -0.293 62.820 63.100 0.021 0.000 0.788 265 P CB 1.634 33.375 31.700 0.068 0.000 0.949 266 L N -0.478 120.762 121.223 0.029 0.000 2.737 266 L HA 0.480 4.799 4.340 -0.035 0.000 0.261 266 L C -1.244 175.771 176.870 0.242 0.000 0.949 266 L CA -0.598 54.305 54.840 0.104 0.000 0.952 266 L CB 1.182 43.303 42.059 0.103 0.000 1.337 266 L HN 0.047 nan 8.230 nan 0.000 0.430 267 D N 2.786 123.303 120.400 0.196 0.000 2.341 267 D HA 0.748 5.367 4.640 -0.035 0.000 0.245 267 D C 0.460 176.875 176.300 0.192 0.000 1.106 267 D CA 0.753 54.885 54.000 0.220 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 0.394 109.294 108.800 0.167 0.000 2.428 268 G HA2 0.287 4.226 3.960 -0.035 0.000 0.305 268 G HA3 0.287 4.226 3.960 -0.035 0.000 0.305 268 G C -1.728 173.107 174.900 -0.108 0.000 1.260 268 G CA -0.717 44.281 45.100 -0.170 0.000 0.853 268 G HN 0.442 nan 8.290 nan 0.000 0.480 269 D N -0.925 119.316 120.400 -0.265 0.000 2.229 269 D HA 0.703 5.322 4.640 -0.035 0.000 0.249 269 D C -0.458 175.818 176.300 -0.040 0.000 1.027 269 D CA -0.433 53.508 54.000 -0.099 0.000 0.923 269 D CB 1.667 42.407 40.800 -0.099 0.000 1.174 269 D HN 0.451 nan 8.370 nan 0.000 0.443 270 I N 1.767 122.392 120.570 0.091 0.000 2.656 270 I HA 0.467 4.616 4.170 -0.035 0.000 0.292 270 I C -1.325 174.834 176.117 0.071 0.000 1.144 270 I CA -0.748 60.646 61.300 0.158 0.000 1.038 270 I CB 1.316 39.479 38.000 0.272 0.000 1.244 270 I HN 0.403 nan 8.210 nan 0.000 0.420 271 R N 5.728 126.256 120.500 0.045 0.000 2.575 271 R HA 0.584 4.903 4.340 -0.035 0.000 0.293 271 R C -1.560 174.738 176.300 -0.004 0.000 0.983 271 R CA -0.805 55.303 56.100 0.014 0.000 0.887 271 R CB 2.503 32.803 30.300 -0.002 0.000 1.184 271 R HN 0.314 nan 8.270 nan 0.000 0.445 272 V N 4.421 124.335 119.914 -0.000 0.000 2.277 272 V HA 0.207 4.306 4.120 -0.035 0.000 0.269 272 V C 0.240 176.310 176.094 -0.040 0.000 1.036 272 V CA -0.550 61.747 62.300 -0.005 0.000 0.821 272 V CB 0.691 32.557 31.823 0.072 0.000 1.052 272 V HN 0.631 nan 8.190 nan 0.000 0.462 273 K N 2.544 122.872 120.400 -0.120 0.000 2.140 273 K HA 0.276 4.575 4.320 -0.035 0.000 0.237 273 K C 0.432 176.857 176.600 -0.293 0.000 1.045 273 K CA -0.655 55.545 56.287 -0.144 0.000 0.896 273 K CB 0.217 32.645 32.500 -0.120 0.000 1.122 273 K HN 0.627 nan 8.250 nan 0.000 0.503 274 N N 1.141 119.738 118.700 -0.171 0.000 2.882 274 N HA -0.240 4.479 4.740 -0.035 0.000 0.310 274 N C -1.299 174.090 175.510 -0.201 0.000 1.127 274 N CA 1.364 54.339 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 -0.401 119.643 119.950 0.158 0.000 2.690 275 F HA 0.250 4.756 4.527 -0.035 0.000 0.311 275 F C 0.729 176.612 175.800 0.138 0.000 1.111 275 F CA -0.893 57.221 58.000 0.191 0.000 1.003 275 F CB 1.183 40.293 39.000 0.183 0.000 1.283 275 F HN 0.284 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 5.068 4.350 -0.035 0.000 0.184 276 E C -1.268 175.388 176.600 0.094 0.000 1.198 276 E CA -0.722 55.782 56.400 0.173 0.000 0.767 276 E CB 1.782 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 0.882 120.442 119.600 -0.066 0.000 2.366 277 M HA 0.318 4.777 4.480 -0.035 0.000 0.287 277 M C -2.933 173.129 176.300 -0.396 0.000 1.083 277 M CA -1.455 53.670 55.300 -0.291 0.000 0.934 277 M CB 3.032 35.540 32.600 -0.153 0.000 1.852 277 M HN 0.107 nan 8.290 nan 0.000 0.502 278 P HA 0.377 nan 4.420 nan 0.000 0.274 278 P C -0.980 176.113 177.300 -0.345 0.000 1.246 278 P CA -0.429 62.355 63.100 -0.526 0.000 0.795 278 P CB 0.560 31.774 31.700 -0.810 0.000 1.006 279 A N 1.360 124.084 122.820 -0.160 0.000 2.351 279 A HA 0.530 4.829 4.320 -0.035 0.000 0.257 279 A C -0.037 177.446 177.584 -0.168 0.000 1.087 279 A CA 0.285 52.230 52.037 -0.154 0.000 0.798 279 A CB -0.208 18.804 19.000 0.019 0.000 1.033 279 A HN 0.463 nan 8.150 nan 0.000 0.488 280 S N 0.650 116.184 115.700 -0.277 0.000 2.548 280 S HA 0.637 5.085 4.470 -0.035 0.000 0.286 280 S C -1.200 173.292 174.600 -0.180 0.000 1.098 280 S CA -0.580 57.413 58.200 -0.345 0.000 0.930 280 S CB 1.466 64.486 63.200 -0.300 0.000 1.070 280 S HN 0.620 nan 8.310 nan 0.000 0.480 281 L N 2.738 123.832 121.223 -0.215 0.000 2.346 281 L HA 0.713 5.032 4.340 -0.035 0.000 0.276 281 L C -0.931 175.899 176.870 -0.067 0.000 1.006 281 L CA -0.113 54.728 54.840 0.003 0.000 0.817 281 L CB 1.579 43.697 42.059 0.099 0.000 1.272 281 L HN 0.814 nan 8.230 nan 0.000 0.421 282 T N 5.536 120.080 114.554 -0.017 0.000 2.881 282 T HA 0.644 4.973 4.350 -0.035 0.000 0.290 282 T C -0.425 174.272 174.700 -0.005 0.000 1.000 282 T CA -0.497 61.583 62.100 -0.034 0.000 0.978 282 T CB 1.906 70.744 68.868 -0.049 0.000 0.997 282 T HN 0.380 nan 8.240 nan 0.000 0.443 283 L N 2.060 123.279 121.223 -0.007 0.000 2.386 283 L HA 0.905 5.224 4.340 -0.035 0.000 0.271 283 L C 0.402 177.280 176.870 0.014 0.000 0.993 283 L CA -0.661 54.184 54.840 0.008 0.000 0.819 283 L CB 2.206 44.268 42.059 0.006 0.000 1.294 283 L HN 0.939 nan 8.230 nan 0.000 0.414 284 G N 2.237 111.055 108.800 0.030 0.000 2.548 284 G HA2 0.735 4.674 3.960 -0.035 0.000 0.301 284 G HA3 0.735 4.674 3.960 -0.035 0.000 0.301 284 G C -1.991 172.943 174.900 0.056 0.000 1.349 284 G CA -0.617 44.508 45.100 0.042 0.000 0.792 284 G HN 0.617 nan 8.290 nan 0.000 0.481 285 L N -3.249 118.010 121.223 0.060 0.000 2.549 285 L HA 0.940 5.259 4.340 -0.035 0.000 0.259 285 L C -0.465 176.433 176.870 0.046 0.000 0.934 285 L CA -1.067 53.807 54.840 0.057 0.000 0.865 285 L CB 1.665 43.740 42.059 0.027 0.000 1.352 285 L HN 1.268 nan 8.230 nan 0.000 0.410 286 A N 1.349 124.196 122.820 0.044 0.000 2.350 286 A HA 0.832 5.130 4.320 -0.035 0.000 0.324 286 A C -1.336 176.224 177.584 -0.039 0.000 1.118 286 A CA -0.423 51.601 52.037 -0.022 0.000 0.783 286 A CB 1.054 20.049 19.000 -0.009 0.000 1.236 286 A HN 0.985 nan 8.150 nan 0.000 0.457 287 H N 1.512 120.441 119.070 -0.235 0.000 2.865 287 H HA 0.417 4.952 4.556 -0.035 0.000 0.362 287 H C -1.509 173.572 175.328 -0.411 0.000 1.114 287 H CA -0.228 55.617 56.048 -0.339 0.000 1.208 287 H CB 1.699 31.191 29.762 -0.449 0.000 1.727 287 H HN 0.780 nan 8.280 nan 0.000 0.534 288 Q N 4.302 123.450 119.800 -1.086 0.000 2.307 288 Q HA 0.236 4.555 4.340 -0.035 0.000 0.262 288 Q C -0.429 175.026 176.000 -0.908 0.000 0.961 288 Q CA -0.603 54.775 55.803 -0.708 0.000 0.882 288 Q CB 0.918 29.438 28.738 -0.364 0.000 1.264 288 Q HN 0.516 nan 8.270 nan 0.000 0.446 289 F N 2.442 122.209 119.950 -0.306 0.000 2.135 289 F HA 0.063 4.568 4.527 -0.036 0.000 0.280 289 F C 1.866 177.709 175.800 0.071 0.000 1.109 289 F CA 0.819 58.828 58.000 0.016 0.000 1.163 289 F CB -0.542 38.626 39.000 0.280 0.000 1.062 289 F HN 0.590 nan 8.300 nan 0.000 0.496 290 N N -0.351 118.588 118.700 0.399 0.000 2.143 290 N HA -0.099 4.620 4.740 -0.035 0.000 0.190 290 N C 0.824 176.410 175.510 0.128 0.000 1.058 290 N CA 2.117 55.313 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 -3.643 116.633 120.200 0.127 0.000 1.428 291 E HA 0.043 4.372 4.350 -0.035 0.000 0.193 291 E C 0.455 177.082 176.600 0.044 0.000 0.800 291 E CA -0.145 56.283 56.400 0.047 0.000 1.037 291 E CB -0.380 29.332 29.700 0.020 0.000 4.011 291 E HN 0.142 nan 8.360 nan 0.000 0.600 292 R N -0.149 120.407 120.500 0.094 0.000 2.509 292 R HA 0.244 4.563 4.340 -0.035 0.000 0.297 292 R C -0.880 175.532 176.300 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 31.013 30.300 -0.136 0.000 1.283 292 R HN 0.076 nan 8.270 nan 0.000 0.534 293 W N 1.269 122.629 121.300 0.101 0.000 2.600 293 W HA 0.492 5.130 4.660 -0.037 0.000 0.325 293 W C -1.276 175.343 176.519 0.168 0.000 1.034 293 W CA -0.870 56.601 57.345 0.211 0.000 1.226 293 W CB 1.169 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 6.117 125.915 119.914 -0.193 0.000 2.876 294 V HA 0.694 4.792 4.120 -0.035 0.000 0.312 294 V C -0.813 174.998 176.094 -0.471 0.000 1.085 294 V CA -1.169 60.950 62.300 -0.302 0.000 0.945 294 V CB 1.656 33.348 31.823 -0.218 0.000 1.017 294 V HN 0.252 nan 8.190 nan 0.000 0.428 295 V N 2.155 121.860 119.914 -0.348 0.000 2.656 295 V HA 0.925 5.024 4.120 -0.035 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 1.884 33.630 31.823 -0.127 0.000 0.999 295 V HN 1.118 nan 8.190 nan 0.000 0.426 296 A N 3.152 125.867 122.820 -0.175 0.000 2.386 296 A HA 1.016 5.315 4.320 -0.035 0.000 0.311 296 A C -0.485 177.089 177.584 -0.017 0.000 1.068 296 A CA -0.316 51.654 52.037 -0.113 0.000 0.743 296 A CB 1.880 20.754 19.000 -0.210 0.000 1.258 296 A HN 1.557 nan 8.150 nan 0.000 0.429 297 A N 1.620 124.452 122.820 0.020 0.000 2.374 297 A HA 0.761 5.060 4.320 -0.035 0.000 0.305 297 A C -1.423 176.188 177.584 0.045 0.000 1.053 297 A CA -0.370 51.690 52.037 0.037 0.000 0.726 297 A CB 1.473 20.492 19.000 0.032 0.000 1.229 297 A HN 0.755 nan 8.150 nan 0.000 0.431 298 D N 0.636 121.060 120.400 0.040 0.000 2.645 298 D HA 0.705 5.324 4.640 -0.035 0.000 0.228 298 D C -1.183 175.120 176.300 0.005 0.000 1.148 298 D CA -0.086 53.929 54.000 0.026 0.000 0.860 298 D CB 1.699 42.515 40.800 0.027 0.000 1.548 298 D HN 0.434 nan 8.370 nan 0.000 0.460 299 I N 1.531 122.096 120.570 -0.009 0.000 2.468 299 I HA 0.341 4.490 4.170 -0.035 0.000 0.284 299 I C -0.228 175.860 176.117 -0.048 0.000 1.038 299 I CA -0.837 60.448 61.300 -0.025 0.000 1.083 299 I CB 1.788 39.777 38.000 -0.017 0.000 1.223 299 I HN -0.061 nan 8.210 nan 0.000 0.443 300 K N 4.851 125.208 120.400 -0.073 0.000 2.164 300 K HA 0.618 4.916 4.320 -0.035 0.000 0.258 300 K C -0.859 175.655 176.600 -0.144 0.000 0.951 300 K CA -0.916 55.305 56.287 -0.111 0.000 0.844 300 K CB 1.895 34.320 32.500 -0.126 0.000 1.099 300 K HN 0.442 nan 8.250 nan 0.000 0.435 301 R N 2.332 122.702 120.500 -0.216 0.000 2.472 301 R HA 0.348 4.667 4.340 -0.035 0.000 0.294 301 R C -1.582 174.392 176.300 -0.544 0.000 1.243 301 R CA -0.277 55.636 56.100 -0.311 0.000 1.023 301 R CB 1.228 31.351 30.300 -0.294 0.000 1.157 301 R HN 0.622 nan 8.270 nan 0.000 0.530 302 A N 4.689 127.281 122.820 -0.380 0.000 2.302 302 A HA 0.240 4.538 4.320 -0.035 0.000 0.295 302 A C -0.605 176.773 177.584 -0.343 0.000 1.235 302 A CA -0.319 51.469 52.037 -0.415 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 2.273 122.473 120.300 -0.167 0.000 3.028 303 Y HA -0.023 4.506 4.550 -0.035 0.000 0.381 303 Y C 0.826 176.661 175.900 -0.109 0.000 1.139 303 Y CA -0.178 57.867 58.100 -0.093 0.000 2.013 303 Y CB -0.367 38.053 38.460 -0.068 0.000 2.146 303 Y HN 0.955 nan 8.280 nan 0.000 0.412 304 W N 0.278 121.607 121.300 0.048 0.000 2.355 304 W HA -0.154 4.484 4.660 -0.036 0.000 0.309 304 W C 2.452 179.018 176.519 0.077 0.000 1.206 304 W CA 1.291 58.612 57.345 -0.040 0.000 1.284 304 W CB -0.497 28.850 29.460 -0.188 0.000 1.145 304 W HN 0.403 nan 8.180 nan 0.000 0.502 305 G N -0.658 108.372 108.800 0.384 0.000 2.605 305 G HA2 -0.307 3.632 3.960 -0.035 0.000 0.222 305 G HA3 -0.307 3.632 3.960 -0.035 0.000 0.222 305 G C 1.101 176.147 174.900 0.243 0.000 1.092 305 G CA 1.433 46.716 45.100 0.306 0.000 0.730 305 G HN 0.250 nan 8.290 nan 0.000 0.588 306 D N -0.310 120.214 120.400 0.207 0.000 2.339 306 D HA 0.078 4.697 4.640 -0.035 0.000 0.217 306 D C 0.240 176.633 176.300 0.156 0.000 1.050 306 D CA -0.033 54.047 54.000 0.133 0.000 0.856 306 D CB 0.400 41.231 40.800 0.051 0.000 0.922 306 D HN 0.042 nan 8.370 nan 0.000 0.518 307 V N 3.064 123.124 119.914 0.242 0.000 2.322 307 V HA 0.060 4.159 4.120 -0.035 0.000 0.258 307 V C 1.226 177.501 176.094 0.302 0.000 1.074 307 V CA 0.072 62.537 62.300 0.274 0.000 0.909 307 V CB 0.983 33.047 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 4.698 4.480 -0.035 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 -0.736 117.795 118.700 -0.281 0.000 3.550 312 N HA 0.898 5.617 4.740 -0.035 0.000 0.345 312 N C -1.682 173.745 175.510 -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 -0.122 0.000 2.178 312 N HN 0.544 nan 8.380 nan 0.000 0.638 313 V N -0.018 119.838 119.914 -0.098 0.000 2.770 313 V HA 0.619 4.718 4.120 -0.035 0.000 0.280 313 V C -1.553 174.522 176.094 -0.032 0.000 1.189 313 V CA -0.923 61.323 62.300 -0.089 0.000 0.932 313 V CB 1.234 32.956 31.823 -0.169 0.000 1.065 313 V HN 0.818 nan 8.190 nan 0.000 0.462 314 A N 5.224 128.049 122.820 0.008 0.000 2.267 314 A HA 0.876 5.174 4.320 -0.035 0.000 0.315 314 A C -1.148 176.514 177.584 0.130 0.000 1.297 314 A CA -0.375 51.693 52.037 0.053 0.000 0.865 314 A CB 0.641 19.648 19.000 0.010 0.000 1.165 314 A HN 0.945 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 5.289 4.527 -0.036 0.000 0.336 315 F C -0.736 175.104 175.800 0.067 0.000 1.114 315 F CA -1.112 56.945 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 5.421 125.509 120.570 -0.802 0.000 2.607 316 I HA 0.516 4.664 4.170 -0.035 0.000 0.290 316 I C -1.231 174.465 176.117 -0.702 0.000 1.129 316 I CA -0.124 60.834 61.300 -0.569 0.000 1.042 316 I CB 1.852 39.707 38.000 -0.243 0.000 1.242 316 I HN 0.802 nan 8.210 nan 0.000 0.421 317 S N 4.328 119.764 115.700 -0.439 0.000 2.740 317 S HA 0.413 4.862 4.470 -0.035 0.000 0.300 317 S C 0.270 174.800 174.600 -0.115 0.000 1.147 317 S CA -0.560 57.484 58.200 -0.260 0.000 0.871 317 S CB 1.706 64.825 63.200 -0.136 0.000 1.173 317 S HN 0.601 nan 8.310 nan 0.000 0.510 318 Q N -0.102 119.659 119.800 -0.066 0.000 2.224 318 Q HA 0.250 4.569 4.340 -0.035 0.000 0.203 318 Q C 1.503 177.489 176.000 -0.023 0.000 0.970 318 Q CA 1.408 57.188 55.803 -0.039 0.000 0.865 318 Q CB -0.686 28.037 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 0.266 4.585 4.340 -0.035 0.000 0.222 319 L C 0.817 177.693 176.870 0.010 0.000 1.123 319 L CA 0.316 55.158 54.840 0.002 0.000 0.856 319 L CB 0.186 42.252 42.059 0.012 0.000 0.985 319 L HN 0.288 nan 8.230 nan 0.000 0.456 320 G N -1.226 107.576 108.800 0.004 0.000 2.359 320 G HA2 0.305 4.243 3.960 -0.035 0.000 0.303 320 G HA3 0.305 4.243 3.960 -0.035 0.000 0.303 320 G C -1.082 173.835 174.900 0.029 0.000 1.293 320 G CA -0.453 44.656 45.100 0.015 0.000 0.964 320 G HN 0.160 nan 8.290 nan 0.000 0.531 321 G N -1.174 107.663 108.800 0.062 0.000 2.725 321 G HA2 0.892 4.831 3.960 -0.035 0.000 0.288 321 G HA3 0.892 4.831 3.960 -0.035 0.000 0.288 321 G C -0.654 174.365 174.900 0.199 0.000 1.399 321 G CA -0.158 45.022 45.100 0.134 0.000 0.859 321 G HN 1.621 nan 8.290 nan 0.000 0.479 322 I N -1.340 119.420 120.570 0.317 0.000 2.545 322 I HA 0.644 4.792 4.170 -0.035 0.000 0.292 322 I C -1.853 174.387 176.117 0.205 0.000 1.040 322 I CA -0.970 60.470 61.300 0.232 0.000 1.068 322 I CB 2.684 40.831 38.000 0.246 0.000 1.251 322 I HN 0.347 nan 8.210 nan 0.000 0.424 323 D N 5.396 125.865 120.400 0.114 0.000 2.502 323 D HA 0.519 5.138 4.640 -0.035 0.000 0.249 323 D C -1.359 174.956 176.300 0.025 0.000 1.092 323 D CA -0.344 53.693 54.000 0.061 0.000 0.839 323 D CB 2.701 43.521 40.800 0.033 0.000 1.264 323 D HN 0.423 nan 8.370 nan 0.000 0.511 324 V N 2.218 122.123 119.914 -0.014 0.000 2.409 324 V HA 0.681 4.780 4.120 -0.035 0.000 0.291 324 V C 0.293 176.348 176.094 -0.066 0.000 1.020 324 V CA -1.001 61.274 62.300 -0.042 0.000 0.848 324 V CB 1.203 32.979 31.823 -0.077 0.000 0.990 324 V HN 0.717 nan 8.190 nan 0.000 0.430 325 A N 6.564 129.346 122.820 -0.064 0.000 2.540 325 A HA 0.780 5.078 4.320 -0.035 0.000 0.340 325 A C -0.511 177.013 177.584 -0.100 0.000 1.424 325 A CA -0.402 51.582 52.037 -0.088 0.000 0.940 325 A CB -0.110 18.844 19.000 -0.076 0.000 1.149 325 A HN 0.954 nan 8.150 nan 0.000 0.505 326 L N 1.888 123.041 121.223 -0.117 0.000 2.277 326 L HA 0.602 4.921 4.340 -0.035 0.000 0.284 326 L C -2.550 174.204 176.870 -0.193 0.000 1.028 326 L CA -2.037 52.735 54.840 -0.112 0.000 0.835 326 L CB 0.808 42.829 42.059 -0.062 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 -0.331 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 4.104 123.003 119.070 -0.285 0.000 3.577 328 H HA -0.094 4.441 4.556 -0.035 0.000 0.298 328 H C 0.502 175.568 175.328 -0.436 0.000 0.982 328 H CA 0.912 56.592 56.048 -0.613 0.000 0.971 328 H CB -0.447 28.537 29.762 -1.298 0.000 1.750 328 H HN 0.485 nan 8.280 nan 0.000 1.079 329 R N -0.614 119.768 120.500 -0.196 0.000 2.612 329 R HA -0.112 4.206 4.340 -0.035 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 -1.877 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 1.538 121.912 120.300 0.122 0.000 2.308 330 Y HA 0.282 4.811 4.550 -0.035 0.000 0.329 330 Y C 1.167 177.145 175.900 0.130 0.000 1.111 330 Y CA -0.686 57.467 58.100 0.088 0.000 1.179 330 Y CB 1.520 40.041 38.460 0.103 0.000 1.201 330 Y HN 0.180 nan 8.280 nan 0.000 0.483 331 Q N 1.736 121.721 119.800 0.308 0.000 2.323 331 Q HA 0.312 4.631 4.340 -0.035 0.000 0.271 331 Q C -1.700 174.447 176.000 0.245 0.000 1.048 331 Q CA -1.329 54.613 55.803 0.233 0.000 0.792 331 Q CB 2.085 30.921 28.738 0.162 0.000 1.280 331 Q HN 0.511 nan 8.270 nan 0.000 0.441 332 D N 2.220 122.768 120.400 0.246 0.000 2.629 332 D HA -0.028 4.591 4.640 -0.035 0.000 0.228 332 D C -0.408 175.996 176.300 0.174 0.000 1.127 332 D CA 0.680 54.819 54.000 0.231 0.000 0.855 332 D CB 0.703 41.636 40.800 0.222 0.000 1.180 332 D HN 0.559 nan 8.370 nan 0.000 0.484 333 I N 0.538 121.204 120.570 0.159 0.000 2.707 333 I HA 0.327 4.476 4.170 -0.035 0.000 0.309 333 I C -0.550 175.570 176.117 0.005 0.000 1.001 333 I CA -0.355 61.010 61.300 0.108 0.000 1.129 333 I CB 1.421 39.510 38.000 0.148 0.000 1.308 333 I HN 0.135 nan 8.210 nan 0.000 0.466 334 T N 5.661 120.208 114.554 -0.012 0.000 2.879 334 T HA 0.496 4.825 4.350 -0.035 0.000 0.290 334 T C -0.888 173.772 174.700 -0.068 0.000 0.993 334 T CA -0.396 61.670 62.100 -0.055 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 1.893 121.760 119.914 -0.079 0.000 2.495 335 V HA 0.873 4.972 4.120 -0.035 0.000 0.298 335 V C -0.086 175.977 176.094 -0.052 0.000 1.031 335 V CA -1.073 61.187 62.300 -0.067 0.000 0.871 335 V CB 1.505 33.273 31.823 -0.091 0.000 0.988 335 V HN 1.069 nan 8.190 nan 0.000 0.432 336 A N 3.042 125.848 122.820 -0.024 0.000 2.291 336 A HA 0.824 5.123 4.320 -0.035 0.000 0.311 336 A C -0.211 177.384 177.584 0.017 0.000 1.224 336 A CA -0.411 51.630 52.037 0.007 0.000 0.821 336 A CB 1.447 20.465 19.000 0.030 0.000 1.172 336 A HN 0.862 nan 8.150 nan 0.000 0.494 337 S N 2.449 118.158 115.700 0.014 0.000 2.542 337 S HA 0.808 5.257 4.470 -0.035 0.000 0.293 337 S C -0.898 173.736 174.600 0.057 0.000 1.089 337 S CA -0.549 57.661 58.200 0.017 0.000 0.961 337 S CB 0.969 64.163 63.200 -0.010 0.000 1.062 337 S HN 1.023 nan 8.310 nan 0.000 0.483 338 I N 2.786 123.407 120.570 0.084 0.000 2.686 338 I HA 0.801 4.950 4.170 -0.035 0.000 0.295 338 I C -0.484 175.672 176.117 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 3.919 112.728 108.800 0.015 0.000 2.667 339 G HA2 0.607 4.546 3.960 -0.035 0.000 0.298 339 G HA3 0.607 4.546 3.960 -0.035 0.000 0.298 339 G C -1.556 173.299 174.900 -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 0.003 114.532 114.554 -0.041 0.000 2.863 340 T HA 0.752 5.081 4.350 -0.035 0.000 0.285 340 T C -0.348 174.371 174.700 0.031 0.000 1.009 340 T CA -0.061 62.020 62.100 -0.031 0.000 0.989 340 T CB 1.588 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 2.852 125.699 122.820 0.046 0.000 2.393 341 A HA 0.770 5.069 4.320 -0.035 0.000 0.306 341 A C -1.986 175.823 177.584 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 1.576 122.005 120.300 0.214 0.000 2.354 342 Y HA 0.421 4.949 4.550 -0.036 0.000 0.330 342 Y C -0.385 175.617 175.900 0.170 0.000 1.011 342 Y CA -0.740 57.518 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 6.361 126.598 120.400 -0.271 0.000 2.171 343 K HA 0.015 4.314 4.320 -0.035 0.000 0.274 343 K C -0.155 176.141 176.600 -0.506 0.000 1.110 343 K CA -0.043 56.086 56.287 -0.264 0.000 0.952 343 K CB 0.334 32.734 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 -0.004 4.524 4.550 -0.037 0.000 0.293 344 Y C 0.195 175.993 175.900 -0.169 0.000 1.119 344 Y CA 1.068 59.002 58.100 -0.276 0.000 1.203 344 Y CB 0.503 38.960 38.460 -0.006 0.000 1.026 344 Y HN 0.496 nan 8.280 nan 0.000 0.549 345 N N -1.499 117.140 118.700 -0.102 0.000 3.167 345 N HA 0.062 4.781 4.740 -0.035 0.000 0.323 345 N C -0.011 175.434 175.510 -0.108 0.000 1.478 345 N CA -0.549 52.411 53.050 -0.150 0.000 0.753 345 N CB 0.664 39.088 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 4.642 4.740 -0.035 0.000 0.179 346 N C -0.699 174.803 175.510 -0.013 0.000 1.054 346 N CA 1.076 54.101 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 -0.402 119.981 120.400 -0.029 0.000 2.636 347 D HA 0.154 4.773 4.640 -0.035 0.000 0.270 347 D C -0.599 175.633 176.300 -0.112 0.000 1.430 347 D CA -0.339 53.664 54.000 0.005 0.000 0.796 347 D CB -0.317 40.559 40.800 0.127 0.000 1.117 347 D HN 0.017 nan 8.370 nan 0.000 0.480 348 L N 0.540 121.679 121.223 -0.139 0.000 2.406 348 L HA 0.650 4.969 4.340 -0.035 0.000 0.272 348 L C -1.070 175.792 176.870 -0.012 0.000 0.980 348 L CA 0.142 54.886 54.840 -0.160 0.000 0.831 348 L CB 2.192 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 5.221 119.787 114.554 0.020 0.000 2.940 349 T HA 0.720 5.049 4.350 -0.035 0.000 0.288 349 T C -0.803 173.951 174.700 0.089 0.000 1.033 349 T CA -0.510 61.631 62.100 0.067 0.000 1.033 349 T CB 1.446 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 2.100 123.408 121.223 0.141 0.000 2.409 350 L HA 0.614 4.933 4.340 -0.035 0.000 0.272 350 L C -0.207 176.743 176.870 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 2.114 122.668 120.500 0.091 0.000 2.803 351 R HA 0.953 5.272 4.340 -0.035 0.000 0.276 351 R C -1.080 175.212 176.300 -0.014 0.000 0.978 351 R CA -0.806 55.334 56.100 0.067 0.000 0.939 351 R CB 2.554 32.908 30.300 0.090 0.000 1.179 351 R HN 0.711 nan 8.270 nan 0.000 0.472 352 A N 0.361 123.149 122.820 -0.054 0.000 2.599 352 A HA 0.797 5.096 4.320 -0.035 0.000 0.294 352 A C -1.210 176.335 177.584 -0.066 0.000 1.055 352 A CA -0.211 51.713 52.037 -0.189 0.000 0.683 352 A CB 1.988 20.701 19.000 -0.478 0.000 1.278 352 A HN 0.833 nan 8.150 nan 0.000 0.412 353 G N -1.033 107.758 108.800 -0.015 0.000 2.554 353 G HA2 0.674 4.613 3.960 -0.035 0.000 0.306 353 G HA3 0.674 4.613 3.960 -0.035 0.000 0.306 353 G C -2.111 172.906 174.900 0.196 0.000 1.320 353 G CA -0.170 44.977 45.100 0.078 0.000 0.800 353 G HN 1.955 nan 8.290 nan 0.000 0.481 354 Y N -0.172 120.157 120.300 0.047 0.000 2.519 354 Y HA 0.747 5.276 4.550 -0.036 0.000 0.336 354 Y C -0.699 175.254 175.900 0.088 0.000 1.089 354 Y CA -0.829 57.311 58.100 0.067 0.000 1.025 354 Y CB 2.196 40.676 38.460 0.034 0.000 1.318 354 Y HN 0.849 nan 8.280 nan 0.000 0.452 355 S N 4.860 120.163 115.700 -0.663 0.000 2.568 355 S HA 0.615 5.064 4.470 -0.035 0.000 0.293 355 S C -2.214 171.975 174.600 -0.685 0.000 1.089 355 S CA -0.433 57.485 58.200 -0.470 0.000 0.945 355 S CB 1.009 64.128 63.200 -0.135 0.000 1.077 355 S HN 0.695 nan 8.310 nan 0.000 0.485 356 Y N 1.970 122.028 120.300 -0.404 0.000 2.331 356 Y HA 0.593 5.121 4.550 -0.036 0.000 0.326 356 Y C -0.238 175.616 175.900 -0.077 0.000 1.020 356 Y CA -0.892 57.072 58.100 -0.227 0.000 1.136 356 Y CB 1.238 39.638 38.460 -0.101 0.000 1.157 356 Y HN 0.926 nan 8.280 nan 0.000 0.444 357 A N 4.735 127.773 122.820 0.364 0.000 2.263 357 A HA 0.831 5.130 4.320 -0.035 0.000 0.318 357 A C -1.131 176.554 177.584 0.168 0.000 1.111 357 A CA -0.434 51.709 52.037 0.176 0.000 0.901 357 A CB 2.143 21.245 19.000 0.169 0.000 1.280 357 A HN 0.804 nan 8.150 nan 0.000 0.503 366 I N -1.676 118.886 120.570 -0.014 0.000 2.041 366 I HA 0.360 4.508 4.170 -0.035 0.000 0.314 366 I C -0.732 175.376 176.117 -0.016 0.000 0.431 366 I CA -0.112 61.183 61.300 -0.008 0.000 3.271 366 I CB 1.314 39.315 38.000 0.003 0.000 1.549 366 I HN -0.055 nan 8.210 nan 0.000 0.546 367 L N 3.168 124.379 121.223 -0.020 0.000 3.133 367 L HA -0.085 4.234 4.340 -0.035 0.000 0.697 367 L C -1.948 174.902 176.870 -0.033 0.000 1.093 367 L CA -0.203 54.618 54.840 -0.032 0.000 1.305 367 L CB -0.679 41.363 42.059 -0.027 0.000 1.841 367 L HN 0.382 nan 8.230 nan 0.000 0.896 368 P HA -0.211 nan 4.420 nan 0.000 0.219 368 P C 1.321 178.688 177.300 0.112 0.000 1.145 368 P CA 1.604 64.675 63.100 -0.048 0.000 0.813 368 P CB 0.258 31.761 31.700 -0.330 0.000 0.771 369 V N -1.425 118.525 119.914 0.060 0.000 3.174 369 V HA 0.001 4.100 4.120 -0.035 0.000 0.254 369 V C 1.247 177.367 176.094 0.044 0.000 1.120 369 V CA 0.887 63.261 62.300 0.124 0.000 1.114 369 V CB -0.268 31.600 31.823 0.074 0.000 0.756 369 V HN -0.065 nan 8.190 nan 0.000 0.467 370 I N 1.667 122.240 120.570 0.005 0.000 2.555 370 I HA 0.370 4.518 4.170 -0.035 0.000 0.275 370 I C -2.575 173.521 176.117 -0.035 0.000 1.082 370 I CA -2.336 58.952 61.300 -0.021 0.000 1.167 370 I CB 1.081 39.065 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 -0.271 177.013 177.300 -0.026 0.000 1.228 371 P CA -0.425 62.621 63.100 -0.091 0.000 0.786 371 P CB 0.856 32.362 31.700 -0.322 0.000 0.927 372 A N 2.893 125.704 122.820 -0.015 0.000 2.366 372 A HA 0.384 4.682 4.320 -0.035 0.000 0.249 372 A C -0.266 177.323 177.584 0.008 0.000 1.084 372 A CA -0.313 51.668 52.037 -0.093 0.000 0.794 372 A CB -0.485 18.405 19.000 -0.183 0.000 1.034 372 A HN 0.589 nan 8.150 nan 0.000 0.491 373 Y N 0.145 120.489 120.300 0.074 0.000 2.457 373 Y HA 0.496 5.025 4.550 -0.035 0.000 0.341 373 Y C -0.128 175.826 175.900 0.090 0.000 1.240 373 Y CA -1.148 57.017 58.100 0.108 0.000 1.437 373 Y CB -0.155 38.354 38.460 0.082 0.000 1.328 373 Y HN 0.463 nan 8.280 nan 0.000 0.588 374 L N 3.368 124.797 121.223 0.344 0.000 2.371 374 L HA 0.246 4.565 4.340 -0.035 0.000 0.272 374 L C 1.526 178.498 176.870 0.171 0.000 1.124 374 L CA -0.451 54.451 54.840 0.103 0.000 0.816 374 L CB 0.963 42.933 42.059 -0.149 0.000 1.129 374 L HN 0.822 nan 8.230 nan 0.000 0.448 375 K N 1.470 121.910 120.400 0.067 0.000 2.025 375 K HA 0.020 4.318 4.320 -0.035 0.000 0.207 375 K C 0.431 177.037 176.600 0.011 0.000 1.049 375 K CA 1.224 57.586 56.287 0.124 0.000 0.933 375 K CB 0.301 32.869 32.500 0.113 0.000 0.714 375 K HN 0.507 nan 8.250 nan 0.000 0.438 376 R N -0.477 119.907 120.500 -0.194 0.000 2.854 376 R HA 0.373 4.692 4.340 -0.035 0.000 0.271 376 R C -0.866 175.129 176.300 -0.508 0.000 0.996 376 R CA -0.784 55.162 56.100 -0.258 0.000 0.961 376 R CB 1.703 31.922 30.300 -0.134 0.000 1.182 376 R HN 0.170 nan 8.270 nan 0.000 0.479 377 H N 0.104 119.146 119.070 -0.047 0.000 2.954 377 H HA 0.313 4.848 4.556 -0.035 0.000 0.361 377 H C -1.286 174.135 175.328 0.155 0.000 1.122 377 H CA -0.633 55.450 56.048 0.059 0.000 1.217 377 H CB 2.278 32.050 29.762 0.017 0.000 1.776 377 H HN 0.161 nan 8.280 nan 0.000 0.533 378 V N 2.922 123.061 119.914 0.375 0.000 2.407 378 V HA 0.315 4.414 4.120 -0.035 0.000 0.291 378 V C 0.360 176.770 176.094 0.527 0.000 1.018 378 V CA -0.670 61.862 62.300 0.387 0.000 0.842 378 V CB 1.611 33.572 31.823 0.231 0.000 0.996 378 V HN 0.931 nan 8.190 nan 0.000 0.426 379 T N 1.201 116.031 114.554 0.461 0.000 2.932 379 T HA 0.862 5.191 4.350 -0.035 0.000 0.289 379 T C -1.056 174.006 174.700 0.603 0.000 1.039 379 T CA -0.586 61.822 62.100 0.514 0.000 1.024 379 T CB 1.983 71.018 68.868 0.279 0.000 1.090 379 T HN 0.161 nan 8.240 nan 0.000 0.496 380 F N -0.376 119.701 119.950 0.212 0.000 2.591 380 F HA 0.773 5.278 4.527 -0.037 0.000 0.309 380 F C 0.481 176.354 175.800 0.122 0.000 1.098 380 F CA -0.574 57.521 58.000 0.157 0.000 0.937 380 F CB 2.679 41.786 39.000 0.179 0.000 1.250 380 F HN 1.155 nan 8.300 nan 0.000 0.447 381 G N 0.104 109.052 108.800 0.246 0.000 2.690 381 G HA2 0.672 4.611 3.960 -0.035 0.000 0.293 381 G HA3 0.672 4.611 3.960 -0.035 0.000 0.293 381 G C -1.452 173.535 174.900 0.145 0.000 1.399 381 G CA -0.827 44.379 45.100 0.177 0.000 0.890 381 G HN 0.924 nan 8.290 nan 0.000 0.485 382 G N -0.751 108.126 108.800 0.130 0.000 2.706 382 G HA2 0.631 4.569 3.960 -0.035 0.000 0.297 382 G HA3 0.631 4.569 3.960 -0.035 0.000 0.297 382 G C -1.624 173.341 174.900 0.108 0.000 1.403 382 G CA -0.474 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 0.209 120.468 120.200 0.098 0.000 2.272 383 E HA 0.574 4.903 4.350 -0.035 0.000 0.269 383 E C -1.998 174.670 176.600 0.114 0.000 0.877 383 E CA -0.963 55.500 56.400 0.104 0.000 0.755 383 E CB 2.479 32.237 29.700 0.097 0.000 1.192 383 E HN 0.548 nan 8.360 nan 0.000 0.422 384 Y N 3.681 123.947 120.300 -0.058 0.000 2.354 384 Y HA 0.280 4.815 4.550 -0.025 0.000 0.330 384 Y C -1.713 174.018 175.900 -0.282 0.000 1.011 384 Y CA -1.082 56.929 58.100 -0.149 0.000 1.099 384 Y CB 1.294 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 4.493 125.000 120.400 0.178 0.000 2.492 385 D HA 0.196 4.815 4.640 -0.035 0.000 0.248 385 D C -0.135 176.141 176.300 -0.040 0.000 1.101 385 D CA -0.635 53.336 54.000 -0.048 0.000 0.840 385 D CB 0.821 41.658 40.800 0.062 0.000 1.209 385 D HN 0.388 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 4.470 4.527 -0.045 0.000 0.299 386 F C 1.083 176.936 175.800 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 -0.005 0.000 1.001 386 F HN 0.176 nan 8.300 nan 0.000 0.479 387 D N -0.432 120.123 120.400 0.259 0.000 2.727 387 D HA 0.135 4.754 4.640 -0.035 0.000 0.264 387 D C 0.796 177.177 176.300 0.134 0.000 1.101 387 D CA -0.397 53.706 54.000 0.171 0.000 1.122 387 D CB 0.860 41.746 40.800 0.144 0.000 1.390 387 D HN -0.080 nan 8.370 nan 0.000 0.606 388 K N 0.009 120.476 120.400 0.112 0.000 2.458 388 K HA 0.070 4.369 4.320 -0.035 0.000 0.194 388 K C -0.217 176.448 176.600 0.108 0.000 1.024 388 K CA 0.751 57.100 56.287 0.104 0.000 1.108 388 K CB 0.375 32.935 32.500 0.099 0.000 0.846 388 K HN 0.210 nan 8.250 nan 0.000 0.518 389 D N 0.279 120.737 120.400 0.097 0.000 2.489 389 D HA 0.068 4.687 4.640 -0.035 0.000 0.231 389 D C -0.426 175.917 176.300 0.072 0.000 1.114 389 D CA 0.030 54.070 54.000 0.067 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 1.196 116.967 115.700 0.120 0.000 2.474 390 S HA 0.486 4.935 4.470 -0.035 0.000 0.321 390 S C -0.144 174.530 174.600 0.122 0.000 1.080 390 S CA -0.600 57.696 58.200 0.159 0.000 1.106 390 S CB 1.649 65.102 63.200 0.423 0.000 0.984 390 S HN 0.045 nan 8.310 nan 0.000 0.464 391 R N 2.296 122.789 120.500 -0.012 0.000 2.686 391 R HA 0.649 4.967 4.340 -0.035 0.000 0.286 391 R C -1.056 175.273 176.300 0.048 0.000 0.969 391 R CA -0.678 55.428 56.100 0.010 0.000 0.898 391 R CB 1.768 32.087 30.300 0.031 0.000 1.183 391 R HN 0.478 nan 8.270 nan 0.000 0.456 392 I N 2.125 122.732 120.570 0.061 0.000 2.418 392 I HA 0.312 4.461 4.170 -0.035 0.000 0.287 392 I C -0.649 175.529 176.117 0.103 0.000 1.008 392 I CA -0.746 60.631 61.300 0.128 0.000 1.104 392 I CB 1.787 39.854 38.000 0.111 0.000 1.264 392 I HN 0.450 nan 8.210 nan 0.000 0.438 393 N N 7.105 125.868 118.700 0.106 0.000 2.321 393 N HA 0.676 5.395 4.740 -0.035 0.000 0.299 393 N C -1.194 174.375 175.510 0.099 0.000 1.048 393 N CA -0.631 52.477 53.050 0.097 0.000 0.836 393 N CB 2.863 41.397 38.487 0.079 0.000 1.269 393 N HN 0.228 nan 8.380 nan 0.000 0.486 394 L N 1.095 122.379 121.223 0.102 0.000 2.323 394 L HA 0.872 5.191 4.340 -0.035 0.000 0.265 394 L C -0.252 176.680 176.870 0.102 0.000 1.012 394 L CA -0.723 54.175 54.840 0.098 0.000 0.820 394 L CB 1.844 43.966 42.059 0.104 0.000 1.334 394 L HN 0.651 nan 8.230 nan 0.000 0.427 395 A N 1.878 124.752 122.820 0.091 0.000 2.589 395 A HA 0.912 5.211 4.320 -0.035 0.000 0.296 395 A C -1.778 175.850 177.584 0.073 0.000 1.062 395 A CA -0.304 51.795 52.037 0.102 0.000 0.686 395 A CB 1.319 20.367 19.000 0.080 0.000 1.282 395 A HN 0.443 nan 8.150 nan 0.000 0.404 396 I N 0.937 121.569 120.570 0.104 0.000 2.563 396 I HA 0.444 4.592 4.170 -0.035 0.000 0.285 396 I C -0.030 176.110 176.117 0.038 0.000 1.123 396 I CA -0.056 61.229 61.300 -0.024 0.000 1.059 396 I CB 2.037 39.992 38.000 -0.076 0.000 1.229 396 I HN 0.486 nan 8.210 nan 0.000 0.442 397 S N 6.088 121.754 115.700 -0.056 0.000 2.449 397 S HA 0.751 5.199 4.470 -0.035 0.000 0.310 397 S C -1.087 173.543 174.600 0.049 0.000 1.096 397 S CA -0.338 57.932 58.200 0.117 0.000 1.095 397 S CB 0.313 63.559 63.200 0.076 0.000 1.007 397 S HN 0.232 nan 8.310 nan 0.000 0.474 398 F N 3.061 123.098 119.950 0.144 0.000 2.388 398 F HA 0.466 4.973 4.527 -0.033 0.000 0.358 398 F C 1.108 176.981 175.800 0.122 0.000 1.122 398 F CA -1.149 56.915 58.000 0.106 0.000 1.056 398 F CB 1.049 40.083 39.000 0.057 0.000 1.155 398 F HN 0.657 nan 8.300 nan 0.000 0.461 399 G N 5.182 114.132 108.800 0.251 0.000 2.394 399 G HA2 0.376 4.315 3.960 -0.035 0.000 0.298 399 G HA3 0.376 4.315 3.960 -0.035 0.000 0.298 399 G C 0.023 174.865 174.900 -0.096 0.000 1.087 399 G CA -0.587 44.498 45.100 -0.025 0.000 1.035 399 G HN 0.630 nan 8.290 nan 0.000 0.420 400 L N 1.670 122.810 121.223 -0.138 0.000 2.593 400 L HA 0.014 4.332 4.340 -0.035 0.000 0.287 400 L C 1.464 178.269 176.870 -0.109 0.000 1.243 400 L CA 0.044 54.837 54.840 -0.078 0.000 0.890 400 L CB 0.341 42.357 42.059 -0.071 0.000 1.134 400 L HN 0.553 nan 8.230 nan 0.000 0.502 401 R N 4.421 124.885 120.500 -0.060 0.000 2.316 401 R HA 0.140 4.458 4.340 -0.035 0.000 0.314 401 R C -0.458 175.820 176.300 -0.036 0.000 1.069 401 R CA -0.300 55.766 56.100 -0.057 0.000 0.959 401 R CB 0.496 30.793 30.300 -0.006 0.000 0.987 401 R HN 0.718 nan 8.270 nan 0.000 0.446 402 E N 4.024 124.204 120.200 -0.034 0.000 2.238 402 E HA 0.382 4.711 4.350 -0.035 0.000 0.267 402 E C -1.029 175.594 176.600 0.037 0.000 0.887 402 E CA -1.220 55.179 56.400 -0.000 0.000 0.769 402 E CB 1.764 31.460 29.700 -0.007 0.000 1.187 402 E HN 0.374 nan 8.360 nan 0.000 0.416 403 R N 0.476 121.000 120.500 0.040 0.000 2.553 403 R HA 0.715 5.034 4.340 -0.035 0.000 0.263 403 R C -1.015 175.314 176.300 0.049 0.000 1.066 403 R CA -0.843 55.291 56.100 0.055 0.000 1.135 403 R CB 1.621 31.948 30.300 0.046 0.000 1.148 403 R HN 0.401 nan 8.270 nan 0.000 0.558 404 V N 1.574 121.520 119.914 0.053 0.000 2.874 404 V HA 0.162 4.261 4.120 -0.035 0.000 0.251 404 V C -1.737 174.382 176.094 0.042 0.000 1.750 404 V CA -0.622 61.702 62.300 0.040 0.000 0.858 404 V CB 1.380 33.224 31.823 0.035 0.000 1.228 404 V HN 0.849 nan 8.190 nan 0.000 0.487 405 Q N 4.657 124.476 119.800 0.030 0.000 2.333 405 Q HA 0.692 5.010 4.340 -0.035 0.000 0.266 405 Q C -0.432 175.578 176.000 0.016 0.000 1.053 405 Q CA -0.419 55.401 55.803 0.028 0.000 0.890 405 Q CB 2.181 30.932 28.738 0.022 0.000 1.337 405 Q HN 0.647 nan 8.270 nan 0.000 0.474 414 E N 1.818 122.023 120.200 0.009 0.000 2.194 414 E HA -0.191 4.138 4.350 -0.035 0.000 0.206 414 E C -0.644 175.956 176.600 -0.000 0.000 1.712 414 E CA 0.302 56.714 56.400 0.019 0.000 0.709 414 E CB -0.548 29.189 29.700 0.061 0.000 0.986 414 E HN 0.470 nan 8.360 nan 0.000 0.310 415 M N 5.410 124.990 119.600 -0.034 0.000 2.055 415 M HA 0.345 4.804 4.480 -0.035 0.000 0.346 415 M C -1.287 174.995 176.300 -0.030 0.000 1.074 415 M CA -0.517 54.763 55.300 -0.033 0.000 1.009 415 M CB 0.373 32.939 32.600 -0.056 0.000 1.423 415 M HN 0.284 nan 8.290 nan 0.000 0.410 416 L N 4.668 125.897 121.223 0.010 0.000 2.331 416 L HA 0.727 5.046 4.340 -0.035 0.000 0.268 416 L C -0.182 176.719 176.870 0.051 0.000 1.015 416 L CA -1.033 53.833 54.840 0.043 0.000 0.807 416 L CB 1.882 43.995 42.059 0.090 0.000 1.293 416 L HN 0.676 nan 8.230 nan 0.000 0.451 417 R N 1.002 121.556 120.500 0.091 0.000 2.621 417 R HA 0.605 4.924 4.340 -0.035 0.000 0.284 417 R C -1.455 174.928 176.300 0.138 0.000 0.998 417 R CA -0.886 55.273 56.100 0.098 0.000 0.895 417 R CB 2.201 32.553 30.300 0.087 0.000 1.195 417 R HN 0.597 nan 8.270 nan 0.000 0.450 418 Q N 1.567 121.437 119.800 0.117 0.000 2.394 418 Q HA 0.468 4.786 4.340 -0.035 0.000 0.273 418 Q C -1.437 174.645 176.000 0.137 0.000 1.089 418 Q CA -0.807 55.072 55.803 0.127 0.000 0.812 418 Q CB 2.586 31.383 28.738 0.099 0.000 1.353 418 Q HN 0.869 nan 8.270 nan 0.000 0.438 419 S N 1.724 117.519 115.700 0.157 0.000 2.594 419 S HA 0.547 4.995 4.470 -0.035 0.000 0.296 419 S C -1.354 173.369 174.600 0.205 0.000 1.124 419 S CA -0.758 57.535 58.200 0.155 0.000 1.011 419 S CB 1.462 64.750 63.200 0.146 0.000 1.016 419 S HN 0.721 nan 8.310 nan 0.000 0.485 420 H N 1.293 120.397 119.070 0.057 0.000 2.934 420 H HA 0.700 5.235 4.556 -0.036 0.000 0.340 420 H C -0.837 174.518 175.328 0.046 0.000 1.008 420 H CA -0.224 55.855 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 0.865 nan 8.280 nan 0.000 0.516 421 S N 4.139 119.821 115.700 -0.030 0.000 2.667 421 S HA 0.646 5.095 4.470 -0.035 0.000 0.292 421 S C -1.067 173.505 174.600 -0.048 0.000 1.126 421 S CA -0.910 57.209 58.200 -0.135 0.000 0.881 421 S CB 2.601 65.803 63.200 0.002 0.000 1.132 421 S HN 0.738 nan 8.310 nan 0.000 0.492 422 Q N 0.702 120.492 119.800 -0.018 0.000 2.327 422 Q HA 0.475 4.794 4.340 -0.035 0.000 0.265 422 Q C -1.915 174.113 176.000 0.047 0.000 0.993 422 Q CA -0.486 55.351 55.803 0.058 0.000 0.885 422 Q CB 1.635 30.436 28.738 0.104 0.000 1.379 422 Q HN 0.856 nan 8.270 nan 0.000 0.408 423 I N 2.263 122.825 120.570 -0.013 0.000 2.676 423 I HA 0.464 4.613 4.170 -0.035 0.000 0.309 423 I C -0.578 175.465 176.117 -0.123 0.000 0.990 423 I CA -0.846 60.356 61.300 -0.163 0.000 1.168 423 I CB 1.760 39.618 38.000 -0.237 0.000 1.343 423 I HN 0.557 nan 8.210 nan 0.000 0.482 424 N N 2.835 121.417 118.700 -0.195 0.000 2.500 424 N HA 0.585 5.304 4.740 -0.035 0.000 0.291 424 N C -1.416 174.031 175.510 -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 40.530 38.487 -0.047 0.000 1.466 424 N HN 0.659 nan 8.380 nan 0.000 0.507 425 A N 1.755 124.537 122.820 -0.063 0.000 2.303 425 A HA 0.792 5.091 4.320 -0.035 0.000 0.320 425 A C -0.861 176.723 177.584 -0.000 0.000 1.192 425 A CA -0.479 51.536 52.037 -0.038 0.000 0.821 425 A CB 0.709 19.686 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 0.019 0.000 2.735 426 V HA 0.715 4.814 4.120 -0.035 0.000 0.310 426 V C -0.571 175.552 176.094 0.049 0.000 1.061 426 V CA -0.548 61.775 62.300 0.038 0.000 0.913 426 V CB 1.789 33.639 31.823 0.045 0.000 1.005 426 V HN 0.738 nan 8.190 nan 0.000 0.428 427 V N 2.535 122.482 119.914 0.056 0.000 2.932 427 V HA 0.855 4.953 4.120 -0.035 0.000 0.307 427 V C -0.550 175.593 176.094 0.082 0.000 1.147 427 V CA -0.433 61.910 62.300 0.071 0.000 0.951 427 V CB 2.325 34.189 31.823 0.069 0.000 1.031 427 V HN 1.084 nan 8.190 nan 0.000 0.426 428 S N 2.897 118.659 115.700 0.103 0.000 2.537 428 S HA 0.739 5.187 4.470 -0.035 0.000 0.270 428 S C -1.563 173.144 174.600 0.178 0.000 1.142 428 S CA -0.741 57.529 58.200 0.116 0.000 0.870 428 S CB 1.895 65.135 63.200 0.066 0.000 1.112 428 S HN 0.956 nan 8.310 nan 0.000 0.466 429 Y N 1.587 121.941 120.300 0.090 0.000 2.342 429 Y HA 0.732 5.315 4.550 0.055 0.000 0.334 429 Y C -0.328 175.660 175.900 0.146 0.000 1.067 429 Y CA -0.614 57.568 58.100 0.137 0.000 1.128 429 Y CB 1.971 40.534 38.460 0.172 0.000 1.200 429 Y HN 0.863 nan 8.280 nan 0.000 0.464 430 S N 6.396 121.755 115.700 -0.567 0.000 2.774 430 S HA 0.440 4.888 4.470 -0.035 0.000 0.297 430 S C -1.619 172.737 174.600 -0.407 0.000 1.143 430 S CA -0.959 57.036 58.200 -0.342 0.000 1.090 430 S CB -0.147 62.992 63.200 -0.101 0.000 1.019 430 S HN 0.646 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 0.440 4.739 4.320 -0.035 0.000 0.274 431 K C -0.399 176.433 176.600 0.388 0.000 1.009 431 K CA -0.962 55.416 56.287 0.151 0.000 0.888 431 K CB 0.838 33.629 32.500 0.484 0.000 1.078 431 K HN 0.321 nan 8.250 nan 0.000 0.459 432 N N 2.967 121.837 118.700 0.283 0.000 2.419 432 N HA 0.295 5.013 4.740 -0.035 0.000 0.277 432 N C -1.261 174.453 175.510 0.341 0.000 1.006 432 N CA -0.321 52.900 53.050 0.284 0.000 0.923 432 N CB 0.610 39.180 38.487 0.140 0.000 1.140 432 N HN 0.330 nan 8.380 nan 0.000 0.488 433 F N 1.179 121.107 119.950 -0.036 0.000 2.509 433 F HA 0.443 4.936 4.527 -0.057 0.000 0.334 433 F C 0.637 176.393 175.800 -0.073 0.000 1.060 433 F CA -0.563 57.384 58.000 -0.087 0.000 0.997 433 F CB 0.795 39.844 39.000 0.081 0.000 1.271 433 F HN 0.369 nan 8.300 nan 0.000 0.488 434 H N -0.822 118.351 119.070 0.171 0.000 2.637 434 H HA 0.336 4.875 4.556 -0.029 0.000 0.363 434 H C -0.617 174.724 175.328 0.021 0.000 1.131 434 H CA -1.109 54.876 56.048 -0.106 0.000 1.183 434 H CB 1.530 31.246 29.762 -0.077 0.000 1.637 434 H HN 0.478 nan 8.280 nan 0.000 0.531 435 H N 1.591 120.901 119.070 0.400 0.000 2.690 435 H HA 0.200 4.735 4.556 -0.034 0.000 0.365 435 H C -0.247 175.356 175.328 0.458 0.000 1.142 435 H CA 0.040 56.278 56.048 0.316 0.000 1.417 435 H CB 0.958 30.843 29.762 0.204 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 4.534 4.556 -0.036 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