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 3lb8_1_A DATA FIRST_RESID 2 DATA SEQUENCE NANDNVVIVG TGLAGVEVAF GLRASGWEGN IRLVGDATVI PHHLPPLSKA DATA SEQUENCE YLAGKATAES LYLRTPDAYA AQNIQLLGGT QVTAINRDRQ QVILSDGRAL DATA SEQUENCE DYDRLVLATG GRPRPLPVAS GAVGKANNFR YLRTLEDAEC IRRQLIADNR DATA SEQUENCE LVVIGGGYIG LEVAATAIKA NMHVTLLDTA ARVLERVTAP PVSAFYEHLH DATA SEQUENCE REAGVDIRTG TQVCGFEMST DQQKVTAVLC EDGTRLPADL VIAGIGLIPN DATA SEQUENCE CELASAAGLQ VDNGIVINEH MQTSDPLIMA VGDCARFHSQ LYDRWVRIES DATA SEQUENCE VPNALEQARK IAAILCGKVP RDEAAPWFWS DQYEIGLKMV GLSEGYDRII DATA SEQUENCE VRGSLAQPDF SVFYLQGDRV LAVDTVNRPV EFNQSKQIIT DRLPVEPNLL DATA SEQUENCE GDESVPLKEI IAAAKAELS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.267 175.510 -0.405 0.000 1.280 2 N CA 0.000 52.872 53.050 -0.296 0.000 0.885 2 N CB 0.000 38.401 38.487 -0.143 0.000 1.341 3 A N 0.066 122.712 122.820 -0.290 0.000 2.310 3 A HA 0.114 4.409 4.320 -0.041 0.000 0.230 3 A C 0.739 178.226 177.584 -0.161 0.000 1.294 3 A CA 0.625 52.504 52.037 -0.264 0.000 0.898 3 A CB -0.787 18.097 19.000 -0.192 0.000 0.917 3 A HN 0.461 nan 8.150 nan 0.000 0.491 4 N N 0.216 118.833 118.700 -0.138 0.000 2.471 4 N HA 0.066 4.781 4.740 -0.041 0.000 0.270 4 N C -1.869 173.621 175.510 -0.034 0.000 1.490 4 N CA -0.080 52.931 53.050 -0.066 0.000 0.850 4 N CB 0.521 38.976 38.487 -0.053 0.000 1.411 4 N HN 0.134 nan 8.380 nan 0.000 0.488 5 D N 0.075 120.455 120.400 -0.033 0.000 2.391 5 D HA 0.361 4.977 4.640 -0.041 0.000 0.245 5 D C -0.578 175.882 176.300 0.266 0.000 1.069 5 D CA -0.218 53.844 54.000 0.104 0.000 0.831 5 D CB 0.951 41.822 40.800 0.118 0.000 1.204 5 D HN 0.017 nan 8.370 nan 0.000 0.503 6 N N 1.179 120.019 118.700 0.232 0.000 2.434 6 N HA 0.280 4.996 4.740 -0.041 0.000 0.272 6 N C -1.004 174.654 175.510 0.247 0.000 1.040 6 N CA -0.301 52.886 53.050 0.228 0.000 0.956 6 N CB 2.073 40.650 38.487 0.149 0.000 1.108 6 N HN 0.136 nan 8.380 nan 0.000 0.481 7 V N 3.681 123.706 119.914 0.186 0.000 2.409 7 V HA 0.396 4.492 4.120 -0.041 0.000 0.291 7 V C -0.743 175.345 176.094 -0.010 0.000 1.020 7 V CA -0.542 61.767 62.300 0.016 0.000 0.848 7 V CB 1.466 33.125 31.823 -0.273 0.000 0.990 7 V HN 0.275 nan 8.190 nan 0.000 0.430 8 V N 8.358 128.261 119.914 -0.019 0.000 2.417 8 V HA 0.533 4.628 4.120 -0.041 0.000 0.291 8 V C -0.088 175.947 176.094 -0.099 0.000 1.024 8 V CA -0.419 61.861 62.300 -0.034 0.000 0.861 8 V CB 1.645 33.477 31.823 0.015 0.000 0.985 8 V HN 0.750 nan 8.190 nan 0.000 0.436 9 I N 5.212 125.736 120.570 -0.077 0.000 2.355 9 I HA 0.372 4.517 4.170 -0.041 0.000 0.288 9 I C -0.411 175.671 176.117 -0.057 0.000 0.999 9 I CA -0.695 60.557 61.300 -0.081 0.000 1.163 9 I CB 1.895 39.853 38.000 -0.070 0.000 1.316 9 I HN 0.274 nan 8.210 nan 0.000 0.454 10 V N 5.936 125.811 119.914 -0.066 0.000 2.385 10 V HA 0.750 4.846 4.120 -0.041 0.000 0.269 10 V C 0.545 176.615 176.094 -0.040 0.000 1.043 10 V CA -0.254 62.016 62.300 -0.049 0.000 0.906 10 V CB 0.540 32.330 31.823 -0.056 0.000 0.995 10 V HN 1.048 nan 8.190 nan 0.000 0.467 11 G N 3.435 112.217 108.800 -0.031 0.000 3.226 11 G HA2 0.011 3.947 3.960 -0.041 0.000 0.685 11 G HA3 0.011 3.947 3.960 -0.041 0.000 0.685 11 G C -0.189 174.697 174.900 -0.023 0.000 1.207 11 G CA -0.355 44.728 45.100 -0.029 0.000 0.877 11 G HN 1.129 nan 8.290 nan 0.000 0.585 12 T N 0.356 114.894 114.554 -0.026 0.000 3.316 12 T HA 0.667 4.992 4.350 -0.041 0.000 0.253 12 T C 1.165 175.836 174.700 -0.048 0.000 0.995 12 T CA 0.786 62.876 62.100 -0.017 0.000 1.031 12 T CB 0.739 69.597 68.868 -0.017 0.000 1.125 12 T HN 1.638 nan 8.240 nan 0.000 0.539 13 G N 0.462 109.227 108.800 -0.058 0.000 2.606 13 G HA2 0.511 4.447 3.960 -0.041 0.000 0.262 13 G HA3 0.511 4.447 3.960 -0.041 0.000 0.262 13 G C 0.814 175.663 174.900 -0.086 0.000 1.394 13 G CA -0.868 44.174 45.100 -0.098 0.000 1.044 13 G HN 0.367 nan 8.290 nan 0.000 0.553 14 L N -0.227 120.940 121.223 -0.093 0.000 1.989 14 L HA -0.122 4.193 4.340 -0.041 0.000 0.211 14 L C 3.164 180.009 176.870 -0.042 0.000 1.071 14 L CA 2.282 57.079 54.840 -0.071 0.000 0.749 14 L CB -0.658 41.375 42.059 -0.043 0.000 0.890 14 L HN 0.578 nan 8.230 nan 0.000 0.431 15 A N -0.070 122.728 122.820 -0.036 0.000 1.873 15 A HA -0.213 4.083 4.320 -0.041 0.000 0.218 15 A C 2.291 179.861 177.584 -0.024 0.000 1.193 15 A CA 2.033 54.052 52.037 -0.030 0.000 0.629 15 A CB -1.486 17.496 19.000 -0.029 0.000 0.826 15 A HN 0.551 nan 8.150 nan 0.000 0.447 16 G N -0.459 108.328 108.800 -0.021 0.000 2.453 16 G HA2 -0.154 3.782 3.960 -0.041 0.000 0.215 16 G HA3 -0.154 3.782 3.960 -0.041 0.000 0.215 16 G C 1.670 176.588 174.900 0.029 0.000 1.201 16 G CA 2.252 47.347 45.100 -0.010 0.000 0.784 16 G HN 1.182 nan 8.290 nan 0.000 0.545 17 V N -0.658 119.292 119.914 0.060 0.000 2.720 17 V HA -0.036 4.060 4.120 -0.041 0.000 0.256 17 V C 2.318 178.501 176.094 0.148 0.000 1.082 17 V CA 2.657 65.050 62.300 0.156 0.000 1.101 17 V CB -0.280 31.634 31.823 0.151 0.000 0.693 17 V HN 0.313 nan 8.190 nan 0.000 0.479 18 E N 0.868 121.097 120.200 0.047 0.000 2.208 18 E HA -0.095 4.231 4.350 -0.041 0.000 0.193 18 E C 2.011 178.634 176.600 0.039 0.000 0.988 18 E CA 1.565 57.984 56.400 0.033 0.000 0.828 18 E CB -0.119 29.577 29.700 -0.007 0.000 0.763 18 E HN 0.694 nan 8.360 nan 0.000 0.478 19 V N -1.181 118.737 119.914 0.007 0.000 2.951 19 V HA 0.147 4.243 4.120 -0.041 0.000 0.255 19 V C 1.931 177.994 176.094 -0.051 0.000 1.088 19 V CA 1.349 63.626 62.300 -0.038 0.000 1.109 19 V CB -0.100 31.674 31.823 -0.081 0.000 0.724 19 V HN 0.239 nan 8.190 nan 0.000 0.471 20 A N 0.447 123.262 122.820 -0.009 0.000 1.841 20 A HA -0.024 4.271 4.320 -0.041 0.000 0.214 20 A C 1.931 179.455 177.584 -0.100 0.000 1.195 20 A CA 2.063 54.059 52.037 -0.068 0.000 0.611 20 A CB -1.022 17.967 19.000 -0.018 0.000 0.835 20 A HN 0.562 nan 8.150 nan 0.000 0.443 21 F N 0.430 120.324 119.950 -0.094 0.000 2.234 21 F HA 0.020 4.510 4.527 -0.062 0.000 0.299 21 F C 2.624 178.389 175.800 -0.057 0.000 1.087 21 F CA 1.057 59.003 58.000 -0.091 0.000 1.340 21 F CB -0.705 38.219 39.000 -0.126 0.000 1.031 21 F HN 0.290 nan 8.300 nan 0.000 0.500 22 G N -0.450 108.421 108.800 0.118 0.000 2.408 22 G HA2 -0.193 3.742 3.960 -0.041 0.000 0.217 22 G HA3 -0.193 3.742 3.960 -0.041 0.000 0.217 22 G C 1.639 176.552 174.900 0.021 0.000 1.150 22 G CA 0.460 45.593 45.100 0.056 0.000 0.776 22 G HN 0.227 nan 8.290 nan 0.000 0.542 23 L N 0.345 121.553 121.223 -0.025 0.000 2.017 23 L HA 0.103 4.418 4.340 -0.041 0.000 0.208 23 L C 2.728 179.632 176.870 0.057 0.000 1.073 23 L CA 1.549 56.358 54.840 -0.052 0.000 0.745 23 L CB -0.424 41.500 42.059 -0.224 0.000 0.894 23 L HN 0.082 nan 8.230 nan 0.000 0.432 24 R N -0.572 119.939 120.500 0.018 0.000 2.148 24 R HA 0.050 4.366 4.340 -0.041 0.000 0.227 24 R C 1.981 178.313 176.300 0.054 0.000 1.103 24 R CA 1.155 57.281 56.100 0.044 0.000 0.983 24 R CB -0.583 29.675 30.300 -0.071 0.000 0.874 24 R HN 0.439 nan 8.270 nan 0.000 0.451 25 A N -1.436 121.416 122.820 0.053 0.000 2.123 25 A HA 0.087 4.383 4.320 -0.041 0.000 0.214 25 A C 1.584 179.200 177.584 0.054 0.000 1.152 25 A CA 0.882 52.952 52.037 0.055 0.000 0.728 25 A CB 0.063 19.100 19.000 0.061 0.000 0.814 25 A HN 0.219 nan 8.150 nan 0.000 0.464 26 S N -1.588 114.153 115.700 0.068 0.000 2.577 26 S HA 0.393 4.839 4.470 -0.041 0.000 0.219 26 S C 1.318 175.969 174.600 0.086 0.000 0.962 26 S CA 0.699 58.940 58.200 0.068 0.000 0.921 26 S CB 0.345 63.584 63.200 0.066 0.000 0.789 26 S HN 1.374 nan 8.310 nan 0.000 0.497 27 G N 0.747 109.605 108.800 0.096 0.000 2.218 27 G HA2 -0.213 3.722 3.960 -0.041 0.000 0.216 27 G HA3 -0.213 3.722 3.960 -0.041 0.000 0.216 27 G C 0.000 174.960 174.900 0.100 0.000 0.994 27 G CA -0.415 44.731 45.100 0.076 0.000 0.637 27 G HN 0.486 nan 8.290 nan 0.000 0.505 28 W N 2.983 124.269 121.300 -0.023 0.000 2.409 28 W HA 0.253 4.893 4.660 -0.033 0.000 0.338 28 W C 0.966 177.468 176.519 -0.029 0.000 1.273 28 W CA 1.469 58.799 57.345 -0.025 0.000 1.299 28 W CB 0.408 29.850 29.460 -0.029 0.000 1.192 28 W HN 0.522 nan 8.180 nan 0.000 0.565 29 E N 3.470 123.356 120.200 -0.525 0.000 2.514 29 E HA 0.153 4.479 4.350 -0.041 0.000 0.215 29 E C 1.198 177.622 176.600 -0.293 0.000 0.946 29 E CA -0.136 56.089 56.400 -0.292 0.000 1.038 29 E CB 0.068 29.624 29.700 -0.241 0.000 1.069 29 E HN 0.404 nan 8.360 nan 0.000 0.503 30 G N 1.748 110.180 108.800 -0.613 0.000 2.570 30 G HA2 0.049 3.985 3.960 -0.041 0.000 0.276 30 G HA3 0.049 3.985 3.960 -0.041 0.000 0.276 30 G C 0.129 175.166 174.900 0.229 0.000 1.346 30 G CA -0.525 44.498 45.100 -0.128 0.000 1.034 30 G HN -0.023 nan 8.290 nan 0.000 0.512 31 N N -0.680 118.155 118.700 0.225 0.000 2.525 31 N HA 0.232 4.947 4.740 -0.041 0.000 0.271 31 N C -0.442 175.199 175.510 0.218 0.000 1.194 31 N CA 0.263 53.421 53.050 0.179 0.000 0.964 31 N CB 1.550 40.103 38.487 0.111 0.000 1.126 31 N HN 0.237 nan 8.380 nan 0.000 0.452 32 I N 1.905 122.542 120.570 0.112 0.000 2.439 32 I HA 0.272 4.417 4.170 -0.041 0.000 0.283 32 I C 0.002 176.125 176.117 0.010 0.000 1.023 32 I CA -0.460 60.858 61.300 0.031 0.000 1.100 32 I CB 1.397 39.381 38.000 -0.028 0.000 1.238 32 I HN 0.144 nan 8.210 nan 0.000 0.445 33 R N 6.328 126.832 120.500 0.007 0.000 2.295 33 R HA 0.602 4.917 4.340 -0.041 0.000 0.324 33 R C -0.999 175.299 176.300 -0.005 0.000 0.968 33 R CA -0.736 55.370 56.100 0.009 0.000 0.837 33 R CB 2.003 32.317 30.300 0.023 0.000 1.133 33 R HN 0.519 nan 8.270 nan 0.000 0.450 34 L N 4.458 125.684 121.223 0.006 0.000 2.276 34 L HA 0.398 4.714 4.340 -0.041 0.000 0.286 34 L C -0.869 175.998 176.870 -0.005 0.000 1.024 34 L CA -0.803 54.043 54.840 0.009 0.000 0.826 34 L CB 1.670 43.762 42.059 0.056 0.000 1.211 34 L HN 0.332 nan 8.230 nan 0.000 0.422 35 V N 3.377 123.283 119.914 -0.013 0.000 2.378 35 V HA 0.735 4.831 4.120 -0.041 0.000 0.288 35 V C 0.399 176.480 176.094 -0.021 0.000 1.016 35 V CA -0.464 61.827 62.300 -0.016 0.000 0.840 35 V CB 1.446 33.262 31.823 -0.012 0.000 0.994 35 V HN 0.826 nan 8.190 nan 0.000 0.431 36 G N 2.408 111.194 108.800 -0.024 0.000 2.612 36 G HA2 0.548 4.483 3.960 -0.041 0.000 0.298 36 G HA3 0.548 4.483 3.960 -0.041 0.000 0.298 36 G C -0.011 174.875 174.900 -0.023 0.000 1.336 36 G CA -0.319 44.766 45.100 -0.025 0.000 0.953 36 G HN 0.656 nan 8.290 nan 0.000 0.482 37 D N 0.097 120.486 120.400 -0.018 0.000 2.323 37 D HA 0.200 4.815 4.640 -0.041 0.000 0.209 37 D C 1.444 177.737 176.300 -0.010 0.000 0.973 37 D CA 0.501 54.492 54.000 -0.014 0.000 0.874 37 D CB -0.024 40.769 40.800 -0.011 0.000 0.930 37 D HN 0.560 nan 8.370 nan 0.000 0.521 38 A N 0.355 123.169 122.820 -0.010 0.000 2.425 38 A HA 0.423 4.718 4.320 -0.041 0.000 0.242 38 A C 1.354 178.933 177.584 -0.008 0.000 1.077 38 A CA 0.487 52.525 52.037 0.001 0.000 0.781 38 A CB 0.279 19.285 19.000 0.010 0.000 1.020 38 A HN 0.315 nan 8.150 nan 0.000 0.494 39 T N -1.363 113.191 114.554 0.000 0.000 2.985 39 T HA 0.295 4.621 4.350 -0.041 0.000 0.254 39 T C 0.606 175.298 174.700 -0.013 0.000 1.021 39 T CA 0.565 62.658 62.100 -0.012 0.000 0.957 39 T CB -1.114 67.750 68.868 -0.006 0.000 1.047 39 T HN 1.173 nan 8.240 nan 0.000 0.511 40 V N 0.006 119.929 119.914 0.014 0.000 3.170 40 V HA 0.547 4.643 4.120 -0.041 0.000 0.309 40 V C 0.541 176.639 176.094 0.007 0.000 1.071 40 V CA -1.584 60.733 62.300 0.028 0.000 1.063 40 V CB 0.455 32.323 31.823 0.076 0.000 1.123 40 V HN 0.294 nan 8.190 nan 0.000 0.464 41 I N 2.410 122.974 120.570 -0.010 0.000 2.556 41 I HA 0.228 4.374 4.170 -0.041 0.000 0.284 41 I C -2.007 174.123 176.117 0.022 0.000 1.114 41 I CA -1.331 59.903 61.300 -0.111 0.000 1.418 41 I CB 0.754 38.545 38.000 -0.348 0.000 1.394 41 I HN 0.531 nan 8.210 nan 0.000 0.552 42 P HA -0.060 nan 4.420 nan 0.000 0.260 42 P C -0.908 176.384 177.300 -0.013 0.000 1.172 42 P CA 0.762 63.839 63.100 -0.039 0.000 0.760 42 P CB 0.192 31.898 31.700 0.009 0.000 0.773 43 H N 1.113 120.152 119.070 -0.052 0.000 2.949 43 H HA 0.413 4.945 4.556 -0.039 0.000 0.356 43 H C -0.364 174.878 175.328 -0.144 0.000 1.212 43 H CA -0.850 55.147 56.048 -0.085 0.000 1.136 43 H CB 0.826 30.581 29.762 -0.012 0.000 1.869 43 H HN 0.401 nan 8.280 nan 0.000 0.556 44 H N 0.554 119.669 119.070 0.076 0.000 2.679 44 H HA 0.052 4.591 4.556 -0.028 0.000 0.369 44 H C 0.451 175.842 175.328 0.104 0.000 1.178 44 H CA -0.205 55.864 56.048 0.036 0.000 1.419 44 H CB 1.850 31.648 29.762 0.059 0.000 1.458 44 H HN 0.327 nan 8.280 nan 0.000 0.605 45 L N 2.829 124.155 121.223 0.172 0.000 2.362 45 L HA 0.114 4.429 4.340 -0.041 0.000 0.204 45 L C -0.739 176.182 176.870 0.084 0.000 1.060 45 L CA 0.150 55.063 54.840 0.122 0.000 0.827 45 L CB -1.484 40.603 42.059 0.046 0.000 1.027 45 L HN 0.435 nan 8.230 nan 0.000 0.474 46 P HA -0.171 nan 4.420 nan 0.000 0.218 46 P C -1.453 175.876 177.300 0.048 0.000 1.152 46 P CA 1.843 64.934 63.100 -0.015 0.000 0.857 46 P CB -0.886 30.819 31.700 0.009 0.000 0.787 47 P HA -0.050 nan 4.420 nan 0.000 0.223 47 P C 1.138 178.521 177.300 0.139 0.000 1.151 47 P CA 0.945 64.112 63.100 0.111 0.000 0.787 47 P CB -0.507 31.257 31.700 0.107 0.000 0.788 48 L N -0.945 120.347 121.223 0.115 0.000 2.450 48 L HA -0.072 4.244 4.340 -0.041 0.000 0.224 48 L C 1.461 178.387 176.870 0.094 0.000 1.149 48 L CA 1.530 56.450 54.840 0.133 0.000 0.816 48 L CB -0.845 41.275 42.059 0.102 0.000 0.932 48 L HN 0.151 nan 8.230 nan 0.000 0.449 49 S N -2.972 112.763 115.700 0.057 0.000 2.819 49 S HA 0.276 4.722 4.470 -0.041 0.000 0.249 49 S C 0.548 175.155 174.600 0.012 0.000 1.030 49 S CA -0.723 57.491 58.200 0.024 0.000 1.052 49 S CB 0.620 63.824 63.200 0.006 0.000 1.017 49 S HN 0.289 nan 8.310 nan 0.000 0.576 50 K N 0.634 121.056 120.400 0.037 0.000 3.224 50 K HA 0.703 4.999 4.320 -0.041 0.000 0.302 50 K C 1.750 178.373 176.600 0.040 0.000 0.977 50 K CA -0.173 56.132 56.287 0.029 0.000 1.343 50 K CB -0.517 32.011 32.500 0.046 0.000 3.431 50 K HN 0.016 nan 8.250 nan 0.000 1.096 51 A N 0.663 123.515 122.820 0.054 0.000 1.958 51 A HA -0.230 4.065 4.320 -0.041 0.000 0.221 51 A C 2.047 179.670 177.584 0.065 0.000 1.178 51 A CA 1.897 53.964 52.037 0.049 0.000 0.642 51 A CB -0.830 18.203 19.000 0.054 0.000 0.816 51 A HN 0.575 nan 8.150 nan 0.000 0.453 52 Y N -0.494 119.800 120.300 -0.010 0.000 2.263 52 Y HA -0.024 4.507 4.550 -0.032 0.000 0.292 52 Y C 2.072 177.959 175.900 -0.022 0.000 1.130 52 Y CA 1.173 59.263 58.100 -0.017 0.000 1.179 52 Y CB -0.061 38.392 38.460 -0.012 0.000 0.998 52 Y HN 0.227 nan 8.280 nan 0.000 0.532 53 L N -0.352 120.885 121.223 0.023 0.000 2.093 53 L HA -0.120 4.196 4.340 -0.041 0.000 0.208 53 L C 2.214 179.027 176.870 -0.096 0.000 1.085 53 L CA 1.836 56.651 54.840 -0.043 0.000 0.755 53 L CB -1.113 40.948 42.059 0.004 0.000 0.904 53 L HN 0.344 nan 8.230 nan 0.000 0.435 54 A N -0.701 122.076 122.820 -0.072 0.000 2.209 54 A HA 0.102 4.397 4.320 -0.041 0.000 0.212 54 A C 1.601 179.120 177.584 -0.110 0.000 1.158 54 A CA 0.932 52.925 52.037 -0.074 0.000 0.742 54 A CB -0.695 18.277 19.000 -0.046 0.000 0.790 54 A HN 0.653 nan 8.150 nan 0.000 0.472 55 G N -0.671 108.018 108.800 -0.184 0.000 2.176 55 G HA2 -0.280 3.656 3.960 -0.041 0.000 0.252 55 G HA3 -0.280 3.656 3.960 -0.041 0.000 0.252 55 G C 0.449 175.260 174.900 -0.149 0.000 1.024 55 G CA 0.711 45.669 45.100 -0.237 0.000 0.755 55 G HN 0.580 nan 8.290 nan 0.000 0.507 56 K N -0.288 120.056 120.400 -0.094 0.000 2.498 56 K HA 0.600 4.895 4.320 -0.041 0.000 0.207 56 K C 0.562 177.159 176.600 -0.006 0.000 1.033 56 K CA 0.567 56.828 56.287 -0.043 0.000 1.138 56 K CB 0.958 33.443 32.500 -0.026 0.000 0.860 56 K HN 0.727 nan 8.250 nan 0.000 0.490 57 A N 0.832 123.663 122.820 0.017 0.000 2.549 57 A HA 0.413 4.708 4.320 -0.041 0.000 0.297 57 A C -0.227 177.458 177.584 0.169 0.000 1.061 57 A CA -0.767 51.330 52.037 0.100 0.000 0.690 57 A CB 0.997 20.096 19.000 0.165 0.000 1.287 57 A HN 0.155 nan 8.150 nan 0.000 0.402 58 T N -0.500 114.123 114.554 0.115 0.000 2.899 58 T HA 0.519 4.845 4.350 -0.041 0.000 0.295 58 T C 1.339 176.122 174.700 0.139 0.000 1.033 58 T CA 0.240 62.406 62.100 0.110 0.000 1.084 58 T CB 1.333 70.206 68.868 0.008 0.000 0.979 58 T HN 1.682 nan 8.240 nan 0.000 0.532 59 A N 0.705 123.611 122.820 0.144 0.000 1.972 59 A HA -0.071 4.225 4.320 -0.041 0.000 0.219 59 A C 2.254 179.623 177.584 -0.360 0.000 1.169 59 A CA 1.729 53.726 52.037 -0.067 0.000 0.635 59 A CB -0.993 18.015 19.000 0.013 0.000 0.810 59 A HN 1.032 nan 8.150 nan 0.000 0.446 60 E N 0.558 120.519 120.200 -0.398 0.000 2.150 60 E HA -0.147 4.179 4.350 -0.041 0.000 0.193 60 E C 1.935 178.178 176.600 -0.595 0.000 0.985 60 E CA 1.276 57.194 56.400 -0.802 0.000 0.814 60 E CB -0.106 29.347 29.700 -0.411 0.000 0.752 60 E HN 0.723 nan 8.360 nan 0.000 0.466 61 S N 0.136 115.684 115.700 -0.252 0.000 2.547 61 S HA -0.040 4.405 4.470 -0.041 0.000 0.235 61 S C 1.858 176.439 174.600 -0.032 0.000 0.980 61 S CA 0.336 58.476 58.200 -0.101 0.000 0.941 61 S CB -0.255 62.927 63.200 -0.030 0.000 0.763 61 S HN 0.287 nan 8.310 nan 0.000 0.532 62 L N -0.453 120.697 121.223 -0.122 0.000 2.341 62 L HA 0.188 4.504 4.340 -0.041 0.000 0.214 62 L C 0.523 177.506 176.870 0.187 0.000 1.115 62 L CA -0.007 54.858 54.840 0.041 0.000 0.820 62 L CB -0.544 41.425 42.059 -0.149 0.000 0.944 62 L HN 0.337 nan 8.230 nan 0.000 0.452 63 Y N 0.876 121.205 120.300 0.049 0.000 2.805 63 Y HA -0.158 4.374 4.550 -0.031 0.000 0.331 63 Y C 1.562 177.399 175.900 -0.104 0.000 1.241 63 Y CA -0.751 57.348 58.100 -0.002 0.000 1.546 63 Y CB 0.597 39.070 38.460 0.022 0.000 1.248 63 Y HN 0.109 nan 8.280 nan 0.000 0.559 64 L N 3.114 124.285 121.223 -0.086 0.000 2.072 64 L HA -0.080 4.236 4.340 -0.041 0.000 0.205 64 L C 0.745 177.508 176.870 -0.179 0.000 1.079 64 L CA 1.279 55.926 54.840 -0.321 0.000 0.752 64 L CB -0.180 41.678 42.059 -0.336 0.000 0.906 64 L HN 0.569 nan 8.230 nan 0.000 0.436 65 R N -0.415 120.007 120.500 -0.130 0.000 2.651 65 R HA 0.268 4.584 4.340 -0.041 0.000 0.278 65 R C -0.596 175.707 176.300 0.006 0.000 1.010 65 R CA -0.490 55.489 56.100 -0.201 0.000 0.896 65 R CB 1.411 31.322 30.300 -0.649 0.000 1.211 65 R HN 0.003 nan 8.270 nan 0.000 0.456 66 T N -0.376 114.202 114.554 0.039 0.000 2.946 66 T HA 0.070 4.395 4.350 -0.041 0.000 0.311 66 T C -1.168 173.594 174.700 0.103 0.000 1.063 66 T CA -0.871 61.281 62.100 0.087 0.000 1.139 66 T CB 0.527 69.456 68.868 0.103 0.000 0.994 66 T HN 0.336 nan 8.240 nan 0.000 0.547 67 P HA -0.127 nan 4.420 nan 0.000 0.227 67 P C 0.740 178.136 177.300 0.159 0.000 1.145 67 P CA 1.092 64.206 63.100 0.025 0.000 0.769 67 P CB 0.088 31.690 31.700 -0.163 0.000 0.769 68 D N -1.094 119.399 120.400 0.155 0.000 2.379 68 D HA 0.089 4.705 4.640 -0.041 0.000 0.208 68 D C 1.640 178.047 176.300 0.178 0.000 1.065 68 D CA 0.133 54.220 54.000 0.144 0.000 0.848 68 D CB -0.444 40.408 40.800 0.087 0.000 0.949 68 D HN 0.065 nan 8.370 nan 0.000 0.509 69 A N 0.249 123.193 122.820 0.207 0.000 2.067 69 A HA -0.093 4.203 4.320 -0.041 0.000 0.219 69 A C 1.623 179.333 177.584 0.210 0.000 1.158 69 A CA 0.607 52.754 52.037 0.184 0.000 0.661 69 A CB -0.818 18.255 19.000 0.121 0.000 0.801 69 A HN 0.178 nan 8.150 nan 0.000 0.452 70 Y N -0.121 120.309 120.300 0.215 0.000 2.163 70 Y HA -0.064 4.473 4.550 -0.021 0.000 0.288 70 Y C 2.876 178.758 175.900 -0.029 0.000 1.136 70 Y CA 0.939 59.088 58.100 0.082 0.000 1.147 70 Y CB -0.681 37.827 38.460 0.079 0.000 0.987 70 Y HN 0.300 nan 8.280 nan 0.000 0.509 71 A N 0.102 123.026 122.820 0.172 0.000 1.930 71 A HA -0.067 4.229 4.320 -0.041 0.000 0.217 71 A C 2.430 180.037 177.584 0.039 0.000 1.175 71 A CA 1.570 53.654 52.037 0.078 0.000 0.627 71 A CB -1.212 17.829 19.000 0.069 0.000 0.815 71 A HN 0.393 nan 8.150 nan 0.000 0.443 72 A N -0.970 121.879 122.820 0.049 0.000 1.978 72 A HA -0.168 4.128 4.320 -0.041 0.000 0.220 72 A C 1.923 179.502 177.584 -0.009 0.000 1.170 72 A CA 1.563 53.617 52.037 0.029 0.000 0.636 72 A CB -0.305 18.726 19.000 0.052 0.000 0.810 72 A HN 0.533 nan 8.150 nan 0.000 0.448 73 Q N -0.615 119.145 119.800 -0.066 0.000 2.280 73 Q HA 0.069 4.384 4.340 -0.041 0.000 0.201 73 Q C -0.529 175.393 176.000 -0.130 0.000 0.890 73 Q CA -0.110 55.608 55.803 -0.142 0.000 0.947 73 Q CB 0.150 28.674 28.738 -0.356 0.000 1.081 73 Q HN 0.686 nan 8.270 nan 0.000 0.502 74 N N 0.851 119.508 118.700 -0.071 0.000 2.738 74 N HA -0.183 4.533 4.740 -0.041 0.000 0.249 74 N C -0.900 174.580 175.510 -0.051 0.000 1.047 74 N CA 0.665 53.693 53.050 -0.037 0.000 0.707 74 N CB -1.468 37.009 38.487 -0.016 0.000 0.937 74 N HN 0.349 nan 8.380 nan 0.000 0.545 75 I N 1.356 121.878 120.570 -0.080 0.000 2.359 75 I HA 0.082 4.228 4.170 -0.041 0.000 0.284 75 I C 0.583 176.720 176.117 0.033 0.000 1.018 75 I CA -0.412 60.844 61.300 -0.074 0.000 1.173 75 I CB 1.022 38.878 38.000 -0.239 0.000 1.326 75 I HN -0.110 nan 8.210 nan 0.000 0.462 76 Q N 5.791 125.605 119.800 0.022 0.000 2.286 76 Q HA 0.210 4.526 4.340 -0.041 0.000 0.265 76 Q C -0.690 175.321 176.000 0.019 0.000 1.080 76 Q CA -0.441 55.376 55.803 0.022 0.000 0.906 76 Q CB 1.245 29.991 28.738 0.014 0.000 1.227 76 Q HN 0.390 nan 8.270 nan 0.000 0.409 77 L N 4.904 126.121 121.223 -0.010 0.000 2.255 77 L HA 0.247 4.563 4.340 -0.041 0.000 0.289 77 L C -1.041 175.781 176.870 -0.080 0.000 1.046 77 L CA -0.066 54.731 54.840 -0.072 0.000 0.816 77 L CB 0.821 42.721 42.059 -0.265 0.000 1.197 77 L HN 0.615 nan 8.230 nan 0.000 0.427 78 L N 6.403 127.595 121.223 -0.052 0.000 2.407 78 L HA 0.499 4.815 4.340 -0.041 0.000 0.261 78 L C 0.589 177.430 176.870 -0.048 0.000 1.108 78 L CA -0.254 54.561 54.840 -0.043 0.000 0.995 78 L CB 0.204 42.250 42.059 -0.022 0.000 1.349 78 L HN 0.807 nan 8.230 nan 0.000 0.423 79 G N 1.354 110.115 108.800 -0.065 0.000 2.588 79 G HA2 0.344 4.279 3.960 -0.041 0.000 0.278 79 G HA3 0.344 4.279 3.960 -0.041 0.000 0.278 79 G C 0.868 175.746 174.900 -0.037 0.000 1.307 79 G CA 0.071 45.137 45.100 -0.058 0.000 1.016 79 G HN 0.887 nan 8.290 nan 0.000 0.503 80 G N -1.781 107.001 108.800 -0.030 0.000 2.352 80 G HA2 -0.202 3.734 3.960 -0.041 0.000 0.295 80 G HA3 -0.202 3.734 3.960 -0.041 0.000 0.295 80 G C 0.445 175.336 174.900 -0.016 0.000 0.991 80 G CA 1.118 46.207 45.100 -0.019 0.000 0.796 80 G HN 0.996 nan 8.290 nan 0.000 0.511 81 T N -0.474 114.069 114.554 -0.017 0.000 2.807 81 T HA 0.563 4.889 4.350 -0.041 0.000 0.279 81 T C -0.182 174.511 174.700 -0.011 0.000 0.993 81 T CA -0.442 61.651 62.100 -0.013 0.000 0.970 81 T CB 2.166 71.027 68.868 -0.013 0.000 0.950 81 T HN 0.404 nan 8.240 nan 0.000 0.441 82 Q N 2.450 122.245 119.800 -0.008 0.000 2.282 82 Q HA 0.585 4.900 4.340 -0.041 0.000 0.260 82 Q C -1.226 174.771 176.000 -0.005 0.000 0.964 82 Q CA -0.722 55.077 55.803 -0.008 0.000 0.880 82 Q CB 1.140 29.874 28.738 -0.007 0.000 1.286 82 Q HN 0.466 nan 8.270 nan 0.000 0.445 83 V N 3.956 123.866 119.914 -0.006 0.000 2.406 83 V HA 0.118 4.214 4.120 -0.041 0.000 0.272 83 V C 1.186 177.279 176.094 -0.001 0.000 1.043 83 V CA 0.298 62.597 62.300 -0.002 0.000 0.915 83 V CB 0.893 32.712 31.823 -0.007 0.000 0.988 83 V HN 1.079 nan 8.190 nan 0.000 0.466 84 T N 1.585 116.142 114.554 0.004 0.000 3.044 84 T HA 0.513 4.839 4.350 -0.041 0.000 0.255 84 T C 0.509 175.213 174.700 0.006 0.000 1.073 84 T CA 0.605 62.707 62.100 0.003 0.000 1.125 84 T CB 0.414 69.284 68.868 0.004 0.000 0.908 84 T HN 0.988 nan 8.240 nan 0.000 0.480 85 A N 0.246 123.074 122.820 0.013 0.000 2.599 85 A HA 0.727 5.022 4.320 -0.041 0.000 0.290 85 A C -1.807 175.798 177.584 0.035 0.000 1.101 85 A CA -1.068 50.980 52.037 0.019 0.000 0.674 85 A CB 0.939 19.950 19.000 0.019 0.000 1.277 85 A HN 0.380 nan 8.150 nan 0.000 0.419 86 I N 1.478 122.074 120.570 0.043 0.000 2.439 86 I HA 0.289 4.435 4.170 -0.041 0.000 0.285 86 I C -0.977 175.195 176.117 0.092 0.000 1.021 86 I CA -0.759 60.589 61.300 0.080 0.000 1.091 86 I CB 1.967 40.001 38.000 0.057 0.000 1.242 86 I HN 0.465 nan 8.210 nan 0.000 0.439 87 N N 6.272 125.040 118.700 0.113 0.000 2.558 87 N HA 0.289 5.005 4.740 -0.041 0.000 0.233 87 N C 0.918 176.485 175.510 0.096 0.000 1.038 87 N CA -0.298 52.797 53.050 0.075 0.000 0.934 87 N CB 1.037 39.548 38.487 0.039 0.000 1.175 87 N HN 0.453 nan 8.380 nan 0.000 0.512 88 R N 0.784 121.346 120.500 0.102 0.000 2.080 88 R HA -0.144 4.172 4.340 -0.041 0.000 0.236 88 R C 1.135 177.466 176.300 0.051 0.000 1.137 88 R CA 1.704 57.877 56.100 0.123 0.000 0.943 88 R CB -0.014 30.344 30.300 0.098 0.000 0.846 88 R HN 0.578 nan 8.270 nan 0.000 0.431 89 D N 0.476 120.890 120.400 0.023 0.000 2.117 89 D HA -0.184 4.432 4.640 -0.041 0.000 0.198 89 D C 1.624 177.902 176.300 -0.037 0.000 0.982 89 D CA 1.060 55.058 54.000 -0.003 0.000 0.828 89 D CB -0.420 40.381 40.800 0.002 0.000 0.967 89 D HN 0.156 nan 8.370 nan 0.000 0.464 90 R N 0.082 120.557 120.500 -0.041 0.000 2.280 90 R HA 0.022 4.338 4.340 -0.041 0.000 0.207 90 R C 0.522 176.729 176.300 -0.154 0.000 1.043 90 R CA 0.138 56.196 56.100 -0.069 0.000 1.006 90 R CB -0.335 29.939 30.300 -0.042 0.000 0.885 90 R HN 0.375 nan 8.270 nan 0.000 0.467 91 Q N 0.921 120.593 119.800 -0.214 0.000 2.463 91 Q HA -0.202 4.114 4.340 -0.041 0.000 0.299 91 Q C -0.632 174.847 176.000 -0.869 0.000 1.353 91 Q CA 0.895 56.326 55.803 -0.621 0.000 0.828 91 Q CB -1.165 27.206 28.738 -0.612 0.000 1.157 91 Q HN 0.593 nan 8.270 nan 0.000 0.436 92 Q N -2.058 117.592 119.800 -0.250 0.000 2.462 92 Q HA 0.756 5.072 4.340 -0.041 0.000 0.285 92 Q C -0.622 175.528 176.000 0.249 0.000 1.035 92 Q CA -0.933 54.886 55.803 0.026 0.000 0.799 92 Q CB 2.128 30.851 28.738 -0.025 0.000 1.452 92 Q HN 0.163 nan 8.270 nan 0.000 0.404 93 V N -0.766 119.291 119.914 0.239 0.000 2.513 93 V HA 0.709 4.804 4.120 -0.041 0.000 0.299 93 V C -0.177 175.966 176.094 0.081 0.000 1.035 93 V CA -0.849 61.538 62.300 0.145 0.000 0.889 93 V CB 1.356 33.240 31.823 0.101 0.000 0.988 93 V HN 0.894 nan 8.190 nan 0.000 0.440 94 I N 5.207 125.809 120.570 0.054 0.000 2.359 94 I HA 0.554 4.700 4.170 -0.041 0.000 0.294 94 I C -0.566 175.565 176.117 0.023 0.000 0.987 94 I CA -0.682 60.638 61.300 0.034 0.000 1.225 94 I CB 1.275 39.291 38.000 0.027 0.000 1.366 94 I HN 0.705 nan 8.210 nan 0.000 0.466 95 L N 5.572 126.806 121.223 0.018 0.000 2.448 95 L HA 0.388 4.703 4.340 -0.041 0.000 0.258 95 L C 1.612 178.486 176.870 0.007 0.000 1.104 95 L CA -0.501 54.345 54.840 0.011 0.000 0.800 95 L CB 1.389 43.454 42.059 0.009 0.000 1.241 95 L HN 0.781 nan 8.230 nan 0.000 0.472 96 S N -0.947 114.755 115.700 0.003 0.000 2.406 96 S HA -0.151 4.295 4.470 -0.041 0.000 0.228 96 S C 1.021 175.623 174.600 0.002 0.000 1.020 96 S CA 0.746 58.947 58.200 0.002 0.000 0.965 96 S CB -0.387 62.813 63.200 -0.000 0.000 0.798 96 S HN 0.836 nan 8.310 nan 0.000 0.488 97 D N 1.172 121.573 120.400 0.002 0.000 2.494 97 D HA 0.191 4.807 4.640 -0.041 0.000 0.249 97 D C 1.386 177.687 176.300 0.003 0.000 1.223 97 D CA 0.655 54.656 54.000 0.001 0.000 0.865 97 D CB -0.641 40.159 40.800 -0.000 0.000 0.974 97 D HN 0.549 nan 8.370 nan 0.000 0.491 98 G N 1.195 109.997 108.800 0.004 0.000 2.609 98 G HA2 -0.386 3.549 3.960 -0.041 0.000 0.235 98 G HA3 -0.386 3.549 3.960 -0.041 0.000 0.235 98 G C 0.650 175.554 174.900 0.007 0.000 1.177 98 G CA 0.189 45.291 45.100 0.005 0.000 0.707 98 G HN 0.517 nan 8.290 nan 0.000 0.513 99 R N 1.256 121.761 120.500 0.007 0.000 2.740 99 R HA 0.420 4.736 4.340 -0.041 0.000 0.263 99 R C 0.418 176.727 176.300 0.015 0.000 0.997 99 R CA 0.750 56.856 56.100 0.010 0.000 1.108 99 R CB 0.267 30.573 30.300 0.010 0.000 0.969 99 R HN 0.877 nan 8.270 nan 0.000 0.431 100 A N 3.661 126.492 122.820 0.018 0.000 2.330 100 A HA 0.463 4.758 4.320 -0.041 0.000 0.313 100 A C -0.672 176.931 177.584 0.031 0.000 1.124 100 A CA -0.724 51.328 52.037 0.026 0.000 0.774 100 A CB 0.899 19.909 19.000 0.018 0.000 1.198 100 A HN 0.542 nan 8.150 nan 0.000 0.465 101 L N 2.211 123.466 121.223 0.053 0.000 2.289 101 L HA 0.341 4.657 4.340 -0.041 0.000 0.285 101 L C -0.617 176.303 176.870 0.084 0.000 1.049 101 L CA -0.665 54.214 54.840 0.065 0.000 0.804 101 L CB 1.534 43.639 42.059 0.076 0.000 1.195 101 L HN 0.705 nan 8.230 nan 0.000 0.428 102 D N 1.763 122.193 120.400 0.050 0.000 2.302 102 D HA 0.394 5.010 4.640 -0.041 0.000 0.248 102 D C -1.040 175.308 176.300 0.080 0.000 1.094 102 D CA 0.464 54.466 54.000 0.003 0.000 0.897 102 D CB 0.874 41.662 40.800 -0.020 0.000 1.200 102 D HN 0.317 nan 8.370 nan 0.000 0.429 103 Y N -1.058 119.257 120.300 0.025 0.000 2.534 103 Y HA 0.471 4.998 4.550 -0.037 0.000 0.345 103 Y C -0.556 175.369 175.900 0.042 0.000 1.031 103 Y CA -0.996 57.123 58.100 0.032 0.000 1.022 103 Y CB 1.374 39.844 38.460 0.018 0.000 1.292 103 Y HN 0.207 nan 8.280 nan 0.000 0.459 104 D N 0.959 121.533 120.400 0.290 0.000 2.431 104 D HA 0.130 4.746 4.640 -0.041 0.000 0.227 104 D C -0.199 176.296 176.300 0.326 0.000 1.030 104 D CA 0.615 54.749 54.000 0.222 0.000 0.897 104 D CB 0.584 41.497 40.800 0.189 0.000 1.058 104 D HN 0.408 nan 8.370 nan 0.000 0.500 105 R N 0.504 121.195 120.500 0.319 0.000 2.538 105 R HA 0.464 4.780 4.340 -0.041 0.000 0.292 105 R C -1.631 174.655 176.300 -0.023 0.000 1.008 105 R CA -0.578 55.606 56.100 0.140 0.000 0.896 105 R CB 1.762 32.083 30.300 0.035 0.000 1.187 105 R HN -0.085 nan 8.270 nan 0.000 0.440 106 L N 3.600 124.692 121.223 -0.218 0.000 2.362 106 L HA 0.693 5.009 4.340 -0.041 0.000 0.275 106 L C -1.385 175.336 176.870 -0.249 0.000 0.998 106 L CA -0.664 53.925 54.840 -0.417 0.000 0.820 106 L CB 2.245 43.734 42.059 -0.949 0.000 1.270 106 L HN 0.410 nan 8.230 nan 0.000 0.415 107 V N 6.364 126.156 119.914 -0.203 0.000 2.407 107 V HA 0.395 4.491 4.120 -0.041 0.000 0.291 107 V C -0.186 175.837 176.094 -0.118 0.000 1.018 107 V CA -0.541 61.673 62.300 -0.143 0.000 0.842 107 V CB 1.523 33.265 31.823 -0.135 0.000 0.996 107 V HN 0.577 nan 8.190 nan 0.000 0.426 108 L N 4.581 125.748 121.223 -0.093 0.000 2.268 108 L HA 0.607 4.922 4.340 -0.041 0.000 0.289 108 L C 0.743 177.585 176.870 -0.047 0.000 1.064 108 L CA -0.130 54.669 54.840 -0.068 0.000 0.824 108 L CB 1.145 43.171 42.059 -0.055 0.000 1.202 108 L HN 0.755 nan 8.230 nan 0.000 0.433 109 A N 1.238 124.031 122.820 -0.045 0.000 2.985 109 A HA 0.213 4.509 4.320 -0.041 0.000 0.303 109 A C 1.300 178.866 177.584 -0.029 0.000 1.048 109 A CA -0.169 51.847 52.037 -0.034 0.000 1.016 109 A CB -0.279 18.698 19.000 -0.038 0.000 1.118 109 A HN 0.749 nan 8.150 nan 0.000 0.529 110 T N -3.133 111.406 114.554 -0.026 0.000 3.051 110 T HA 0.329 4.655 4.350 -0.041 0.000 0.269 110 T C 1.494 176.183 174.700 -0.020 0.000 1.127 110 T CA 1.107 63.193 62.100 -0.023 0.000 1.107 110 T CB -0.519 68.336 68.868 -0.022 0.000 0.898 110 T HN 1.867 nan 8.240 nan 0.000 0.517 111 G N 0.745 109.536 108.800 -0.016 0.000 2.574 111 G HA2 0.184 4.120 3.960 -0.041 0.000 0.282 111 G HA3 0.184 4.120 3.960 -0.041 0.000 0.282 111 G C 0.114 175.006 174.900 -0.013 0.000 1.257 111 G CA -0.151 44.941 45.100 -0.014 0.000 0.956 111 G HN 1.412 nan 8.290 nan 0.000 0.560 112 G N -1.097 107.694 108.800 -0.015 0.000 2.694 112 G HA2 0.859 4.795 3.960 -0.041 0.000 0.290 112 G HA3 0.859 4.795 3.960 -0.041 0.000 0.290 112 G C -0.571 174.314 174.900 -0.025 0.000 1.386 112 G CA 0.072 45.161 45.100 -0.018 0.000 0.872 112 G HN 1.287 nan 8.290 nan 0.000 0.475 113 R N 0.254 120.732 120.500 -0.036 0.000 2.711 113 R HA 0.657 4.973 4.340 -0.041 0.000 0.284 113 R C -2.777 173.478 176.300 -0.074 0.000 0.968 113 R CA -1.887 54.179 56.100 -0.057 0.000 0.924 113 R CB 2.447 32.706 30.300 -0.067 0.000 1.162 113 R HN 0.320 nan 8.270 nan 0.000 0.465 114 P HA -0.042 nan 4.420 nan 0.000 0.267 114 P C -0.782 176.413 177.300 -0.175 0.000 1.205 114 P CA -0.067 62.960 63.100 -0.121 0.000 0.765 114 P CB 0.705 32.314 31.700 -0.151 0.000 0.828 115 R N 4.933 125.395 120.500 -0.064 0.000 2.458 115 R HA 0.152 4.468 4.340 -0.041 0.000 0.303 115 R C -2.080 174.209 176.300 -0.018 0.000 1.013 115 R CA -1.276 54.804 56.100 -0.033 0.000 1.026 115 R CB -0.385 29.929 30.300 0.023 0.000 0.948 115 R HN 0.355 nan 8.270 nan 0.000 0.417 116 P HA -0.027 nan 4.420 nan 0.000 0.271 116 P C -1.005 176.423 177.300 0.213 0.000 1.218 116 P CA -0.467 62.656 63.100 0.039 0.000 0.780 116 P CB 0.530 32.226 31.700 -0.007 0.000 0.901 117 L N 6.874 128.337 121.223 0.400 0.000 2.325 117 L HA 0.256 4.571 4.340 -0.041 0.000 0.284 117 L C -1.571 175.429 176.870 0.217 0.000 1.089 117 L CA -2.041 52.992 54.840 0.321 0.000 0.836 117 L CB 0.221 42.541 42.059 0.435 0.000 1.184 117 L HN 0.331 nan 8.230 nan 0.000 0.444 118 P HA -0.229 nan 4.420 nan 0.000 0.217 118 P C 1.099 178.457 177.300 0.096 0.000 1.158 118 P CA 1.664 64.823 63.100 0.098 0.000 0.887 118 P CB -0.031 31.711 31.700 0.071 0.000 0.792 119 V N -4.386 115.609 119.914 0.134 0.000 3.490 119 V HA 0.457 4.552 4.120 -0.041 0.000 0.315 119 V C 1.330 177.527 176.094 0.171 0.000 1.284 119 V CA 0.750 63.136 62.300 0.142 0.000 1.233 119 V CB -1.203 30.699 31.823 0.132 0.000 1.101 119 V HN 0.002 nan 8.190 nan 0.000 0.425 120 A N -0.310 122.546 122.820 0.060 0.000 2.345 120 A HA 0.463 4.759 4.320 -0.041 0.000 0.225 120 A C 1.330 178.780 177.584 -0.223 0.000 1.243 120 A CA 0.174 52.048 52.037 -0.273 0.000 0.875 120 A CB -0.275 18.540 19.000 -0.309 0.000 0.929 120 A HN 0.547 nan 8.150 nan 0.000 0.502 121 S N -0.443 115.212 115.700 -0.075 0.000 2.592 121 S HA 0.427 4.872 4.470 -0.041 0.000 0.256 121 S C 1.388 175.937 174.600 -0.086 0.000 1.369 121 S CA 0.370 58.538 58.200 -0.054 0.000 0.984 121 S CB 0.026 63.217 63.200 -0.015 0.000 0.919 121 S HN 1.710 nan 8.310 nan 0.000 0.576 122 G N 1.105 109.871 108.800 -0.057 0.000 2.574 122 G HA2 -0.185 3.751 3.960 -0.041 0.000 0.286 122 G HA3 -0.185 3.751 3.960 -0.041 0.000 0.286 122 G C 0.987 175.838 174.900 -0.082 0.000 1.212 122 G CA 0.519 45.585 45.100 -0.057 0.000 0.979 122 G HN 1.372 nan 8.290 nan 0.000 0.557 123 A N -1.145 121.626 122.820 -0.082 0.000 2.019 123 A HA 0.242 4.537 4.320 -0.041 0.000 0.219 123 A C 2.726 180.215 177.584 -0.159 0.000 1.164 123 A CA 3.042 55.026 52.037 -0.089 0.000 0.644 123 A CB -0.524 18.439 19.000 -0.063 0.000 0.805 123 A HN 1.476 nan 8.150 nan 0.000 0.449 124 V N 0.084 119.842 119.914 -0.260 0.000 2.220 124 V HA -0.243 3.852 4.120 -0.041 0.000 0.246 124 V C 2.889 178.613 176.094 -0.616 0.000 1.049 124 V CA 2.178 64.163 62.300 -0.524 0.000 1.003 124 V CB -1.692 29.675 31.823 -0.759 0.000 0.634 124 V HN 0.561 nan 8.190 nan 0.000 0.444 125 G N -0.291 108.198 108.800 -0.519 0.000 2.469 125 G HA2 -0.287 3.649 3.960 -0.041 0.000 0.219 125 G HA3 -0.287 3.649 3.960 -0.041 0.000 0.219 125 G C 1.547 176.465 174.900 0.029 0.000 1.150 125 G CA 0.951 45.926 45.100 -0.208 0.000 0.763 125 G HN 0.516 nan 8.290 nan 0.000 0.561 126 K N 0.849 121.231 120.400 -0.030 0.000 2.555 126 K HA 0.275 4.570 4.320 -0.041 0.000 0.193 126 K C 1.329 177.941 176.600 0.020 0.000 1.032 126 K CA 0.069 56.364 56.287 0.014 0.000 1.004 126 K CB 0.061 32.557 32.500 -0.006 0.000 0.804 126 K HN 0.348 nan 8.250 nan 0.000 0.496 127 A N 1.565 124.387 122.820 0.003 0.000 2.425 127 A HA 0.040 4.335 4.320 -0.041 0.000 0.242 127 A C 0.689 178.312 177.584 0.065 0.000 1.077 127 A CA -0.278 51.772 52.037 0.021 0.000 0.781 127 A CB 0.247 19.246 19.000 -0.001 0.000 1.020 127 A HN 0.162 nan 8.150 nan 0.000 0.494 128 N N 0.882 119.607 118.700 0.042 0.000 2.416 128 N HA -0.106 4.610 4.740 -0.041 0.000 0.177 128 N C 0.767 176.296 175.510 0.032 0.000 1.036 128 N CA 1.045 54.117 53.050 0.037 0.000 0.901 128 N CB -0.045 38.455 38.487 0.022 0.000 0.976 128 N HN 0.824 nan 8.380 nan 0.000 0.444 129 N N -0.125 118.601 118.700 0.042 0.000 2.313 129 N HA -0.050 4.666 4.740 -0.041 0.000 0.207 129 N C -0.663 174.875 175.510 0.046 0.000 1.141 129 N CA -0.278 52.791 53.050 0.031 0.000 0.830 129 N CB -0.480 38.029 38.487 0.036 0.000 1.008 129 N HN 0.040 nan 8.380 nan 0.000 0.481 130 F N 1.239 121.130 119.950 -0.099 0.000 2.477 130 F HA 0.600 5.103 4.527 -0.041 0.000 0.335 130 F C -0.691 175.013 175.800 -0.159 0.000 1.130 130 F CA -0.775 57.125 58.000 -0.167 0.000 0.948 130 F CB 1.221 40.069 39.000 -0.254 0.000 1.154 130 F HN -0.199 nan 8.300 nan 0.000 0.439 131 R N 4.533 124.503 120.500 -0.883 0.000 2.680 131 R HA 0.306 4.621 4.340 -0.041 0.000 0.269 131 R C -1.823 174.051 176.300 -0.710 0.000 1.026 131 R CA -0.912 54.849 56.100 -0.565 0.000 0.889 131 R CB 1.941 32.105 30.300 -0.227 0.000 1.241 131 R HN 0.681 nan 8.270 nan 0.000 0.463 132 Y N 0.551 120.713 120.300 -0.229 0.000 2.432 132 Y HA 0.450 4.976 4.550 -0.039 0.000 0.322 132 Y C 0.492 176.338 175.900 -0.090 0.000 1.246 132 Y CA -0.836 57.177 58.100 -0.144 0.000 1.268 132 Y CB 1.059 39.482 38.460 -0.062 0.000 1.276 132 Y HN 0.271 nan 8.280 nan 0.000 0.499 133 L N 3.270 124.547 121.223 0.090 0.000 2.445 133 L HA 0.464 4.779 4.340 -0.041 0.000 0.252 133 L C 0.005 176.918 176.870 0.071 0.000 1.105 133 L CA 0.071 54.942 54.840 0.053 0.000 0.943 133 L CB 0.052 42.119 42.059 0.014 0.000 1.277 133 L HN 0.669 nan 8.230 nan 0.000 0.465 134 R N 0.552 121.099 120.500 0.080 0.000 2.568 134 R HA 0.295 4.611 4.340 -0.041 0.000 0.254 134 R C 0.178 176.525 176.300 0.079 0.000 0.925 134 R CA 0.998 57.138 56.100 0.067 0.000 1.025 134 R CB 0.648 30.977 30.300 0.049 0.000 1.428 134 R HN 0.639 nan 8.270 nan 0.000 0.573 135 T N -2.412 112.192 114.554 0.082 0.000 2.940 135 T HA 0.243 4.569 4.350 -0.041 0.000 0.288 135 T C 1.050 175.793 174.700 0.071 0.000 1.045 135 T CA -0.729 61.430 62.100 0.099 0.000 1.018 135 T CB 1.343 70.256 68.868 0.076 0.000 1.151 135 T HN -0.089 nan 8.240 nan 0.000 0.529 136 L N 0.657 121.892 121.223 0.021 0.000 2.046 136 L HA 0.077 4.393 4.340 -0.041 0.000 0.208 136 L C 2.585 179.447 176.870 -0.013 0.000 1.077 136 L CA 2.128 56.896 54.840 -0.121 0.000 0.747 136 L CB -1.101 40.731 42.059 -0.379 0.000 0.896 136 L HN 0.986 nan 8.230 nan 0.000 0.432 137 E N -0.767 119.439 120.200 0.009 0.000 2.051 137 E HA -0.258 4.068 4.350 -0.041 0.000 0.192 137 E C 1.700 178.322 176.600 0.037 0.000 0.991 137 E CA 1.549 57.965 56.400 0.027 0.000 0.799 137 E CB -0.074 29.644 29.700 0.029 0.000 0.748 137 E HN 0.546 nan 8.360 nan 0.000 0.449 138 D N 0.460 120.885 120.400 0.042 0.000 2.116 138 D HA -0.206 4.409 4.640 -0.041 0.000 0.193 138 D C 1.868 178.187 176.300 0.033 0.000 0.998 138 D CA 1.598 55.621 54.000 0.038 0.000 0.836 138 D CB -0.459 40.371 40.800 0.051 0.000 0.951 138 D HN 0.335 nan 8.370 nan 0.000 0.449 139 A N 0.989 123.843 122.820 0.056 0.000 1.933 139 A HA -0.206 4.089 4.320 -0.041 0.000 0.218 139 A C 2.085 179.711 177.584 0.070 0.000 1.175 139 A CA 1.513 53.597 52.037 0.080 0.000 0.628 139 A CB -0.468 18.625 19.000 0.155 0.000 0.814 139 A HN 0.235 nan 8.150 nan 0.000 0.444 140 E N -1.205 119.047 120.200 0.086 0.000 2.107 140 E HA -0.144 4.181 4.350 -0.041 0.000 0.191 140 E C 2.065 178.671 176.600 0.010 0.000 0.982 140 E CA 0.903 57.334 56.400 0.052 0.000 0.809 140 E CB -0.353 29.395 29.700 0.080 0.000 0.756 140 E HN 0.679 nan 8.360 nan 0.000 0.459 141 C N 0.868 120.177 119.300 0.015 0.000 2.429 141 C HA -0.102 4.333 4.460 -0.041 0.000 0.277 141 C C 2.555 177.538 174.990 -0.012 0.000 1.262 141 C CA 0.536 59.556 59.018 0.003 0.000 1.733 141 C CB -0.839 26.906 27.740 0.008 0.000 2.010 141 C HN 0.339 nan 8.230 nan 0.000 0.483 142 I N 0.333 120.892 120.570 -0.017 0.000 2.286 142 I HA -0.120 4.026 4.170 -0.041 0.000 0.245 142 I C 2.916 179.011 176.117 -0.036 0.000 1.104 142 I CA 1.246 62.526 61.300 -0.033 0.000 1.397 142 I CB -0.765 37.212 38.000 -0.039 0.000 1.072 142 I HN 0.323 nan 8.210 nan 0.000 0.417 143 R N 1.764 122.240 120.500 -0.041 0.000 2.117 143 R HA -0.180 4.136 4.340 -0.041 0.000 0.243 143 R C 2.157 178.421 176.300 -0.060 0.000 1.143 143 R CA 1.637 57.697 56.100 -0.066 0.000 0.968 143 R CB -0.275 29.958 30.300 -0.113 0.000 0.863 143 R HN 0.357 nan 8.270 nan 0.000 0.444 144 R N -0.044 120.429 120.500 -0.046 0.000 2.280 144 R HA -0.054 4.262 4.340 -0.041 0.000 0.207 144 R C 1.387 177.670 176.300 -0.029 0.000 1.043 144 R CA 0.860 56.937 56.100 -0.038 0.000 1.006 144 R CB 0.097 30.381 30.300 -0.027 0.000 0.885 144 R HN 0.436 nan 8.270 nan 0.000 0.467 145 Q N 0.024 119.808 119.800 -0.028 0.000 2.198 145 Q HA 0.117 4.432 4.340 -0.041 0.000 0.209 145 Q C -0.531 175.456 176.000 -0.022 0.000 0.848 145 Q CA -0.198 55.593 55.803 -0.021 0.000 0.974 145 Q CB 0.686 29.414 28.738 -0.017 0.000 1.115 145 Q HN 0.035 nan 8.270 nan 0.000 0.494 146 L N 1.824 123.028 121.223 -0.031 0.000 2.480 146 L HA 0.185 4.500 4.340 -0.041 0.000 0.243 146 L C -0.542 176.309 176.870 -0.032 0.000 1.315 146 L CA 0.109 54.930 54.840 -0.032 0.000 1.231 146 L CB -0.331 41.704 42.059 -0.040 0.000 1.444 146 L HN 0.110 nan 8.230 nan 0.000 0.409 147 I N 1.601 122.157 120.570 -0.024 0.000 2.352 147 I HA 0.331 4.476 4.170 -0.041 0.000 0.290 147 I C 1.011 177.109 176.117 -0.031 0.000 1.036 147 I CA -0.170 61.116 61.300 -0.023 0.000 1.336 147 I CB 1.030 39.023 38.000 -0.011 0.000 1.407 147 I HN 0.459 nan 8.210 nan 0.000 0.497 148 A N 4.595 127.391 122.820 -0.040 0.000 2.586 148 A HA 0.060 4.356 4.320 -0.041 0.000 0.231 148 A C 1.041 178.587 177.584 -0.063 0.000 1.055 148 A CA 0.376 52.375 52.037 -0.063 0.000 0.756 148 A CB -0.160 18.808 19.000 -0.053 0.000 0.988 148 A HN 0.930 nan 8.150 nan 0.000 0.509 149 D N -0.905 119.416 120.400 -0.131 0.000 2.921 149 D HA -0.163 4.452 4.640 -0.041 0.000 0.202 149 D C 0.009 176.346 176.300 0.061 0.000 1.082 149 D CA 1.956 55.907 54.000 -0.083 0.000 1.014 149 D CB -1.148 39.658 40.800 0.010 0.000 1.120 149 D HN 0.664 nan 8.370 nan 0.000 0.416 150 N N 0.342 119.058 118.700 0.027 0.000 2.515 150 N HA 0.327 5.043 4.740 -0.041 0.000 0.279 150 N C 0.027 175.599 175.510 0.104 0.000 1.164 150 N CA -0.036 53.054 53.050 0.067 0.000 0.982 150 N CB 0.694 39.199 38.487 0.030 0.000 1.170 150 N HN 0.090 nan 8.380 nan 0.000 0.474 151 R N 0.836 121.407 120.500 0.118 0.000 2.368 151 R HA 0.543 4.859 4.340 -0.041 0.000 0.302 151 R C -0.829 175.519 176.300 0.080 0.000 1.002 151 R CA -0.831 55.346 56.100 0.128 0.000 0.929 151 R CB 0.941 31.304 30.300 0.105 0.000 1.073 151 R HN 0.335 nan 8.270 nan 0.000 0.464 152 L N 2.337 123.606 121.223 0.076 0.000 2.362 152 L HA 0.503 4.818 4.340 -0.041 0.000 0.275 152 L C -1.318 175.581 176.870 0.048 0.000 0.998 152 L CA -0.662 54.207 54.840 0.049 0.000 0.820 152 L CB 2.284 44.360 42.059 0.028 0.000 1.270 152 L HN 0.389 nan 8.230 nan 0.000 0.415 153 V N 5.848 125.789 119.914 0.045 0.000 2.376 153 V HA 0.478 4.573 4.120 -0.041 0.000 0.287 153 V C -0.442 175.667 176.094 0.024 0.000 1.015 153 V CA -0.613 61.712 62.300 0.043 0.000 0.834 153 V CB 1.750 33.611 31.823 0.064 0.000 1.001 153 V HN 0.572 nan 8.190 nan 0.000 0.428 154 V N 6.723 126.638 119.914 0.002 0.000 2.439 154 V HA 0.497 4.593 4.120 -0.041 0.000 0.282 154 V C -0.044 176.041 176.094 -0.016 0.000 1.039 154 V CA -0.388 61.897 62.300 -0.025 0.000 0.913 154 V CB 1.718 33.516 31.823 -0.041 0.000 0.983 154 V HN 0.664 nan 8.190 nan 0.000 0.460 155 I N 4.255 124.817 120.570 -0.013 0.000 2.355 155 I HA 0.788 4.934 4.170 -0.041 0.000 0.288 155 I C 0.501 176.615 176.117 -0.005 0.000 0.999 155 I CA -0.136 61.169 61.300 0.009 0.000 1.163 155 I CB 1.512 39.552 38.000 0.067 0.000 1.316 155 I HN 0.860 nan 8.210 nan 0.000 0.454 156 G N 3.268 112.059 108.800 -0.016 0.000 2.634 156 G HA2 0.137 4.073 3.960 -0.041 0.000 0.568 156 G HA3 0.137 4.073 3.960 -0.041 0.000 0.568 156 G C 0.019 174.884 174.900 -0.058 0.000 1.495 156 G CA -0.423 44.663 45.100 -0.023 0.000 0.903 156 G HN 0.836 nan 8.290 nan 0.000 0.646 157 G N 0.139 108.898 108.800 -0.069 0.000 3.126 157 G HA2 0.575 4.511 3.960 -0.041 0.000 0.224 157 G HA3 0.575 4.511 3.960 -0.041 0.000 0.224 157 G C 1.121 175.918 174.900 -0.172 0.000 1.142 157 G CA 1.130 46.163 45.100 -0.113 0.000 0.759 157 G HN 1.361 nan 8.290 nan 0.000 0.550 158 G N -0.357 108.357 108.800 -0.142 0.000 2.647 158 G HA2 0.196 4.132 3.960 -0.041 0.000 0.271 158 G HA3 0.196 4.132 3.960 -0.041 0.000 0.271 158 G C 0.636 175.406 174.900 -0.216 0.000 1.300 158 G CA -0.366 44.626 45.100 -0.180 0.000 0.997 158 G HN 0.182 nan 8.290 nan 0.000 0.533 159 Y N -0.594 119.660 120.300 -0.077 0.000 2.200 159 Y HA -0.062 4.463 4.550 -0.041 0.000 0.290 159 Y C 2.834 178.706 175.900 -0.046 0.000 1.137 159 Y CA 1.066 59.136 58.100 -0.051 0.000 1.163 159 Y CB -0.204 38.303 38.460 0.078 0.000 0.988 159 Y HN 0.259 nan 8.280 nan 0.000 0.518 160 I N -0.523 120.122 120.570 0.126 0.000 2.208 160 I HA -0.284 3.862 4.170 -0.041 0.000 0.245 160 I C 2.664 178.779 176.117 -0.004 0.000 1.097 160 I CA 1.459 62.791 61.300 0.054 0.000 1.363 160 I CB -0.948 37.079 38.000 0.044 0.000 1.051 160 I HN 0.307 nan 8.210 nan 0.000 0.413 161 G N 1.309 110.088 108.800 -0.034 0.000 2.446 161 G HA2 -0.208 3.727 3.960 -0.041 0.000 0.217 161 G HA3 -0.208 3.727 3.960 -0.041 0.000 0.217 161 G C 1.695 176.534 174.900 -0.101 0.000 1.168 161 G CA 0.596 45.654 45.100 -0.070 0.000 0.771 161 G HN 0.277 nan 8.290 nan 0.000 0.551 162 L N 0.011 121.146 121.223 -0.147 0.000 2.083 162 L HA -0.054 4.261 4.340 -0.041 0.000 0.209 162 L C 2.837 179.672 176.870 -0.059 0.000 1.083 162 L CA 1.258 55.969 54.840 -0.215 0.000 0.752 162 L CB -0.460 41.416 42.059 -0.304 0.000 0.899 162 L HN 0.287 nan 8.230 nan 0.000 0.433 163 E N -0.354 119.825 120.200 -0.035 0.000 2.150 163 E HA -0.160 4.166 4.350 -0.041 0.000 0.193 163 E C 2.269 178.835 176.600 -0.056 0.000 0.985 163 E CA 0.964 57.338 56.400 -0.042 0.000 0.814 163 E CB 0.064 29.752 29.700 -0.019 0.000 0.752 163 E HN 0.276 nan 8.360 nan 0.000 0.466 164 V N 1.161 121.049 119.914 -0.044 0.000 2.307 164 V HA -0.242 3.854 4.120 -0.041 0.000 0.245 164 V C 2.317 178.389 176.094 -0.037 0.000 1.045 164 V CA 1.754 64.028 62.300 -0.042 0.000 1.024 164 V CB -0.673 31.124 31.823 -0.044 0.000 0.651 164 V HN 0.310 nan 8.190 nan 0.000 0.449 165 A N 0.265 123.070 122.820 -0.025 0.000 1.883 165 A HA -0.189 4.107 4.320 -0.041 0.000 0.217 165 A C 2.413 180.023 177.584 0.043 0.000 1.186 165 A CA 2.348 54.401 52.037 0.026 0.000 0.624 165 A CB -0.898 18.126 19.000 0.040 0.000 0.822 165 A HN 0.589 nan 8.150 nan 0.000 0.444 166 A N -1.306 121.490 122.820 -0.040 0.000 1.972 166 A HA -0.048 4.247 4.320 -0.041 0.000 0.219 166 A C 2.264 179.723 177.584 -0.209 0.000 1.169 166 A CA 2.210 54.030 52.037 -0.361 0.000 0.635 166 A CB -1.090 17.284 19.000 -1.043 0.000 0.810 166 A HN 0.453 nan 8.150 nan 0.000 0.446 167 T N 0.127 114.604 114.554 -0.128 0.000 2.777 167 T HA 0.047 4.373 4.350 -0.041 0.000 0.266 167 T C 2.254 176.929 174.700 -0.041 0.000 1.040 167 T CA 1.390 63.443 62.100 -0.079 0.000 1.141 167 T CB -0.384 68.447 68.868 -0.061 0.000 0.868 167 T HN 0.574 nan 8.240 nan 0.000 0.444 168 A N 1.500 124.305 122.820 -0.026 0.000 1.933 168 A HA -0.020 4.276 4.320 -0.041 0.000 0.218 168 A C 2.247 179.833 177.584 0.003 0.000 1.175 168 A CA 0.951 52.981 52.037 -0.012 0.000 0.628 168 A CB -0.648 18.350 19.000 -0.004 0.000 0.814 168 A HN 0.363 nan 8.150 nan 0.000 0.444 169 I N -0.103 120.490 120.570 0.040 0.000 2.142 169 I HA -0.191 3.955 4.170 -0.041 0.000 0.240 169 I C 2.409 178.552 176.117 0.044 0.000 1.078 169 I CA 1.558 62.901 61.300 0.071 0.000 1.343 169 I CB -0.873 37.239 38.000 0.187 0.000 1.046 169 I HN 0.272 nan 8.210 nan 0.000 0.405 170 K N 1.346 121.775 120.400 0.049 0.000 2.211 170 K HA -0.094 4.201 4.320 -0.041 0.000 0.204 170 K C 1.689 178.287 176.600 -0.004 0.000 1.047 170 K CA 1.329 57.634 56.287 0.029 0.000 0.935 170 K CB -0.113 32.400 32.500 0.021 0.000 0.728 170 K HN 0.311 nan 8.250 nan 0.000 0.452 171 A N 0.844 123.654 122.820 -0.018 0.000 2.278 171 A HA 0.048 4.343 4.320 -0.041 0.000 0.212 171 A C 0.148 177.704 177.584 -0.046 0.000 1.213 171 A CA 0.205 52.222 52.037 -0.033 0.000 0.840 171 A CB -0.169 18.809 19.000 -0.037 0.000 0.866 171 A HN 0.494 nan 8.150 nan 0.000 0.489 172 N N -1.453 117.217 118.700 -0.050 0.000 2.818 172 N HA -0.133 4.583 4.740 -0.041 0.000 0.250 172 N C -0.184 175.228 175.510 -0.163 0.000 1.108 172 N CA 1.165 54.160 53.050 -0.093 0.000 0.745 172 N CB -1.506 36.932 38.487 -0.082 0.000 1.104 172 N HN 0.597 nan 8.380 nan 0.000 0.557 173 M N 0.132 119.659 119.600 -0.121 0.000 2.283 173 M HA 0.198 4.654 4.480 -0.041 0.000 0.314 173 M C 0.569 176.771 176.300 -0.163 0.000 1.153 173 M CA -0.170 55.049 55.300 -0.135 0.000 1.084 173 M CB 0.737 33.313 32.600 -0.040 0.000 1.468 173 M HN -0.017 nan 8.290 nan 0.000 0.474 174 H N 0.984 120.066 119.070 0.021 0.000 2.552 174 H HA 0.438 4.970 4.556 -0.041 0.000 0.311 174 H C -0.971 174.373 175.328 0.027 0.000 1.071 174 H CA -0.320 55.743 56.048 0.025 0.000 1.307 174 H CB 1.203 30.977 29.762 0.020 0.000 1.416 174 H HN 0.410 nan 8.280 nan 0.000 0.464 175 V N 3.621 123.622 119.914 0.146 0.000 2.680 175 V HA 0.567 4.663 4.120 -0.041 0.000 0.309 175 V C -0.499 175.645 176.094 0.083 0.000 1.052 175 V CA -0.282 62.077 62.300 0.098 0.000 0.908 175 V CB 2.332 34.200 31.823 0.075 0.000 1.001 175 V HN 0.749 nan 8.190 nan 0.000 0.431 176 T N 7.303 121.891 114.554 0.057 0.000 2.848 176 T HA 0.589 4.915 4.350 -0.041 0.000 0.285 176 T C -0.917 173.794 174.700 0.019 0.000 0.995 176 T CA -0.237 61.885 62.100 0.038 0.000 0.970 176 T CB 1.330 70.215 68.868 0.028 0.000 0.976 176 T HN 0.859 nan 8.240 nan 0.000 0.441 177 L N 4.633 125.859 121.223 0.005 0.000 2.356 177 L HA 0.699 5.014 4.340 -0.041 0.000 0.277 177 L C -1.539 175.319 176.870 -0.021 0.000 0.996 177 L CA -0.835 53.994 54.840 -0.020 0.000 0.822 177 L CB 0.770 42.798 42.059 -0.052 0.000 1.256 177 L HN 0.571 nan 8.230 nan 0.000 0.413 178 L N 3.880 125.090 121.223 -0.021 0.000 2.334 178 L HA 0.714 5.029 4.340 -0.041 0.000 0.276 178 L C -0.993 175.863 176.870 -0.023 0.000 1.014 178 L CA -0.696 54.131 54.840 -0.021 0.000 0.815 178 L CB 1.749 43.796 42.059 -0.021 0.000 1.268 178 L HN 0.490 nan 8.230 nan 0.000 0.428 179 D N -0.529 119.859 120.400 -0.022 0.000 2.756 179 D HA 0.220 4.836 4.640 -0.041 0.000 0.226 179 D C 0.571 176.863 176.300 -0.013 0.000 1.186 179 D CA -0.248 53.739 54.000 -0.021 0.000 0.845 179 D CB 2.414 43.196 40.800 -0.030 0.000 1.610 179 D HN 0.663 nan 8.370 nan 0.000 0.465 180 T N -0.286 114.263 114.554 -0.009 0.000 3.023 180 T HA 0.318 4.644 4.350 -0.041 0.000 0.266 180 T C 1.114 175.811 174.700 -0.004 0.000 1.093 180 T CA 0.513 62.609 62.100 -0.006 0.000 1.129 180 T CB -0.004 68.863 68.868 -0.002 0.000 0.899 180 T HN 0.428 nan 8.240 nan 0.000 0.491 181 A N 0.925 123.742 122.820 -0.006 0.000 2.386 181 A HA 0.740 5.036 4.320 -0.041 0.000 0.246 181 A C 1.846 179.432 177.584 0.003 0.000 1.089 181 A CA 0.014 52.050 52.037 -0.001 0.000 0.790 181 A CB -0.223 18.775 19.000 -0.004 0.000 1.042 181 A HN 0.579 nan 8.150 nan 0.000 0.497 182 A N 0.384 123.210 122.820 0.010 0.000 2.206 182 A HA 0.287 4.583 4.320 -0.041 0.000 0.211 182 A C 0.907 178.504 177.584 0.022 0.000 1.158 182 A CA 1.128 53.174 52.037 0.015 0.000 0.761 182 A CB -0.348 18.663 19.000 0.018 0.000 0.801 182 A HN 0.937 nan 8.150 nan 0.000 0.473 183 R N -1.879 118.635 120.500 0.024 0.000 2.687 183 R HA 0.467 4.783 4.340 -0.041 0.000 0.265 183 R C -0.793 175.522 176.300 0.025 0.000 1.048 183 R CA -0.370 55.751 56.100 0.035 0.000 0.884 183 R CB 0.561 30.895 30.300 0.057 0.000 1.258 183 R HN 0.306 nan 8.270 nan 0.000 0.469 184 V N 0.881 120.810 119.914 0.025 0.000 2.843 184 V HA 0.191 4.287 4.120 -0.041 0.000 0.305 184 V C 0.859 176.949 176.094 -0.006 0.000 1.065 184 V CA -0.517 61.772 62.300 -0.019 0.000 1.116 184 V CB 0.282 32.076 31.823 -0.048 0.000 0.968 184 V HN 0.815 nan 8.190 nan 0.000 0.487 185 L N 1.215 122.382 121.223 -0.093 0.000 4.001 185 L HA -0.195 4.121 4.340 -0.041 0.000 0.413 185 L C 1.790 178.663 176.870 0.004 0.000 1.185 185 L CA 1.569 56.345 54.840 -0.106 0.000 0.963 185 L CB -2.800 39.187 42.059 -0.120 0.000 1.976 185 L HN 1.083 nan 8.230 nan 0.000 0.939 186 E N 0.330 120.537 120.200 0.012 0.000 2.086 186 E HA -0.261 4.065 4.350 -0.041 0.000 0.205 186 E C 1.965 178.599 176.600 0.056 0.000 1.027 186 E CA 2.312 58.737 56.400 0.042 0.000 0.830 186 E CB 0.100 29.814 29.700 0.024 0.000 0.751 186 E HN 0.656 nan 8.360 nan 0.000 0.456 187 R N 0.482 120.999 120.500 0.027 0.000 2.148 187 R HA -0.088 4.227 4.340 -0.041 0.000 0.223 187 R C 2.250 178.573 176.300 0.039 0.000 1.088 187 R CA 1.318 57.434 56.100 0.028 0.000 0.985 187 R CB 0.099 30.398 30.300 -0.002 0.000 0.880 187 R HN 0.194 nan 8.270 nan 0.000 0.451 188 V N -1.917 118.015 119.914 0.031 0.000 3.621 188 V HA 0.231 4.327 4.120 -0.041 0.000 0.285 188 V C 0.200 176.322 176.094 0.048 0.000 1.346 188 V CA 0.403 62.716 62.300 0.022 0.000 1.104 188 V CB 0.200 32.036 31.823 0.020 0.000 0.913 188 V HN 0.291 nan 8.190 nan 0.000 0.432 189 T N -1.984 112.651 114.554 0.135 0.000 2.900 189 T HA 0.823 5.148 4.350 -0.041 0.000 0.303 189 T C -0.211 174.667 174.700 0.297 0.000 1.142 189 T CA -0.017 62.218 62.100 0.224 0.000 1.007 189 T CB 1.656 70.684 68.868 0.267 0.000 1.156 189 T HN 0.953 nan 8.240 nan 0.000 0.490 190 A N 2.519 125.559 122.820 0.367 0.000 2.445 190 A HA 0.570 4.865 4.320 -0.041 0.000 0.242 190 A C -1.211 176.478 177.584 0.175 0.000 1.075 190 A CA -1.323 50.873 52.037 0.265 0.000 0.777 190 A CB -0.554 18.463 19.000 0.028 0.000 1.013 190 A HN 0.701 nan 8.150 nan 0.000 0.493 191 P HA -0.224 nan 4.420 nan 0.000 0.219 191 P C -1.264 176.085 177.300 0.081 0.000 1.161 191 P CA 2.480 65.645 63.100 0.109 0.000 0.909 191 P CB -0.833 30.921 31.700 0.091 0.000 0.793 192 P HA -0.109 nan 4.420 nan 0.000 0.218 192 P C 1.454 178.776 177.300 0.036 0.000 1.148 192 P CA 1.425 64.530 63.100 0.007 0.000 0.822 192 P CB -0.425 31.235 31.700 -0.066 0.000 0.784 193 V N -0.096 119.851 119.914 0.054 0.000 2.719 193 V HA -0.098 3.997 4.120 -0.041 0.000 0.252 193 V C 2.725 178.865 176.094 0.076 0.000 1.065 193 V CA 1.822 64.155 62.300 0.055 0.000 1.086 193 V CB -1.184 30.702 31.823 0.106 0.000 0.700 193 V HN 0.162 nan 8.190 nan 0.000 0.467 194 S N 0.333 116.124 115.700 0.152 0.000 2.371 194 S HA -0.061 4.385 4.470 -0.041 0.000 0.224 194 S C 2.274 176.983 174.600 0.182 0.000 1.029 194 S CA 1.253 59.575 58.200 0.203 0.000 0.978 194 S CB -0.311 62.982 63.200 0.154 0.000 0.833 194 S HN 0.624 nan 8.310 nan 0.000 0.466 195 A N 1.061 123.963 122.820 0.137 0.000 1.908 195 A HA -0.117 4.179 4.320 -0.041 0.000 0.218 195 A C 1.894 179.573 177.584 0.160 0.000 1.181 195 A CA 1.593 53.704 52.037 0.122 0.000 0.627 195 A CB -0.915 18.136 19.000 0.085 0.000 0.818 195 A HN 0.535 nan 8.150 nan 0.000 0.445 196 F N -0.537 119.442 119.950 0.048 0.000 2.095 196 F HA -0.220 4.282 4.527 -0.041 0.000 0.298 196 F C 2.139 178.041 175.800 0.170 0.000 1.104 196 F CA 1.790 59.834 58.000 0.073 0.000 1.232 196 F CB -0.521 38.484 39.000 0.008 0.000 0.987 196 F HN 0.359 nan 8.300 nan 0.000 0.475 197 Y N 0.371 120.727 120.300 0.094 0.000 2.200 197 Y HA -0.194 4.332 4.550 -0.039 0.000 0.290 197 Y C 2.538 178.495 175.900 0.095 0.000 1.137 197 Y CA 1.187 59.328 58.100 0.069 0.000 1.163 197 Y CB -0.433 38.159 38.460 0.219 0.000 0.988 197 Y HN 0.122 nan 8.280 nan 0.000 0.518 198 E N -0.804 119.544 120.200 0.247 0.000 2.110 198 E HA -0.264 4.061 4.350 -0.041 0.000 0.193 198 E C 1.909 178.611 176.600 0.171 0.000 0.988 198 E CA 1.192 57.699 56.400 0.179 0.000 0.804 198 E CB -0.244 29.532 29.700 0.126 0.000 0.745 198 E HN 0.591 nan 8.360 nan 0.000 0.458 199 H N 0.615 119.675 119.070 -0.017 0.000 2.326 199 H HA -0.083 4.448 4.556 -0.040 0.000 0.301 199 H C 2.416 177.673 175.328 -0.117 0.000 1.081 199 H CA 0.879 56.890 56.048 -0.062 0.000 1.334 199 H CB 0.039 29.754 29.762 -0.078 0.000 1.385 199 H HN 0.129 nan 8.280 nan 0.000 0.504 200 L N 0.703 121.759 121.223 -0.278 0.000 1.997 200 L HA -0.282 4.034 4.340 -0.041 0.000 0.216 200 L C 2.310 178.971 176.870 -0.348 0.000 1.074 200 L CA 1.872 56.442 54.840 -0.449 0.000 0.763 200 L CB -0.676 41.096 42.059 -0.480 0.000 0.890 200 L HN 0.557 nan 8.230 nan 0.000 0.434 201 H N -0.506 118.528 119.070 -0.060 0.000 2.428 201 H HA -0.072 4.460 4.556 -0.041 0.000 0.296 201 H C 2.370 177.703 175.328 0.009 0.000 1.062 201 H CA 1.111 57.184 56.048 0.042 0.000 1.350 201 H CB 0.157 30.002 29.762 0.139 0.000 1.403 201 H HN 0.403 nan 8.280 nan 0.000 0.533 202 R N 0.560 121.139 120.500 0.131 0.000 2.092 202 R HA -0.114 4.201 4.340 -0.041 0.000 0.231 202 R C 2.227 178.558 176.300 0.051 0.000 1.119 202 R CA 0.930 57.091 56.100 0.101 0.000 0.970 202 R CB 0.028 30.398 30.300 0.117 0.000 0.864 202 R HN 0.171 nan 8.270 nan 0.000 0.440 203 E N 0.869 121.073 120.200 0.007 0.000 2.153 203 E HA -0.097 4.228 4.350 -0.041 0.000 0.194 203 E C 1.566 178.084 176.600 -0.138 0.000 0.988 203 E CA 1.379 57.738 56.400 -0.068 0.000 0.811 203 E CB -0.024 29.532 29.700 -0.240 0.000 0.746 203 E HN 0.331 nan 8.360 nan 0.000 0.466 204 A N -0.966 121.724 122.820 -0.216 0.000 2.119 204 A HA 0.314 4.610 4.320 -0.041 0.000 0.216 204 A C 1.708 179.259 177.584 -0.055 0.000 1.152 204 A CA 1.087 52.980 52.037 -0.239 0.000 0.708 204 A CB -0.258 18.437 19.000 -0.507 0.000 0.805 204 A HN 0.447 nan 8.150 nan 0.000 0.460 205 G N -2.054 106.748 108.800 0.004 0.000 2.148 205 G HA2 -0.085 3.851 3.960 -0.041 0.000 0.157 205 G HA3 -0.085 3.851 3.960 -0.041 0.000 0.157 205 G C -0.058 174.897 174.900 0.092 0.000 1.012 205 G CA -0.100 45.031 45.100 0.052 0.000 0.677 205 G HN 0.637 nan 8.290 nan 0.000 0.506 206 V N 1.215 121.200 119.914 0.118 0.000 2.498 206 V HA 0.488 4.583 4.120 -0.041 0.000 0.279 206 V C 0.252 176.404 176.094 0.096 0.000 1.048 206 V CA -0.131 62.250 62.300 0.135 0.000 0.967 206 V CB 1.758 33.706 31.823 0.209 0.000 0.988 206 V HN 0.368 nan 8.190 nan 0.000 0.473 207 D N 4.940 125.384 120.400 0.074 0.000 2.411 207 D HA 0.279 4.895 4.640 -0.041 0.000 0.225 207 D C -0.297 176.026 176.300 0.038 0.000 1.156 207 D CA -0.087 53.943 54.000 0.050 0.000 0.874 207 D CB 0.331 41.153 40.800 0.037 0.000 1.034 207 D HN 0.422 nan 8.370 nan 0.000 0.502 208 I N 5.366 125.958 120.570 0.038 0.000 2.306 208 I HA 0.246 4.392 4.170 -0.041 0.000 0.288 208 I C 0.337 176.461 176.117 0.012 0.000 1.036 208 I CA -0.781 60.531 61.300 0.020 0.000 1.221 208 I CB 0.524 38.539 38.000 0.026 0.000 1.385 208 I HN 0.194 nan 8.210 nan 0.000 0.472 209 R N 4.510 125.011 120.500 0.002 0.000 2.239 209 R HA 0.412 4.727 4.340 -0.041 0.000 0.332 209 R C -0.103 176.193 176.300 -0.007 0.000 0.988 209 R CA -0.530 55.569 56.100 -0.002 0.000 0.859 209 R CB 0.566 30.863 30.300 -0.007 0.000 1.148 209 R HN 0.533 nan 8.270 nan 0.000 0.482 210 T N -1.855 112.698 114.554 -0.002 0.000 2.814 210 T HA 0.393 4.719 4.350 -0.041 0.000 0.284 210 T C 1.203 175.901 174.700 -0.005 0.000 0.998 210 T CA 0.010 62.107 62.100 -0.004 0.000 0.935 210 T CB 0.986 69.857 68.868 0.004 0.000 1.167 210 T HN 0.754 nan 8.240 nan 0.000 0.545 211 G N 0.630 109.428 108.800 -0.004 0.000 2.296 211 G HA2 -0.207 3.729 3.960 -0.041 0.000 0.282 211 G HA3 -0.207 3.729 3.960 -0.041 0.000 0.282 211 G C 0.125 175.019 174.900 -0.009 0.000 1.014 211 G CA 0.521 45.618 45.100 -0.004 0.000 0.812 211 G HN 1.047 nan 8.290 nan 0.000 0.508 212 T N -0.617 113.930 114.554 -0.013 0.000 2.888 212 T HA 0.646 4.971 4.350 -0.041 0.000 0.284 212 T C -0.192 174.495 174.700 -0.022 0.000 1.017 212 T CA -0.374 61.714 62.100 -0.020 0.000 1.022 212 T CB 2.235 71.089 68.868 -0.023 0.000 1.013 212 T HN 0.373 nan 8.240 nan 0.000 0.465 213 Q N 2.136 121.919 119.800 -0.029 0.000 2.275 213 Q HA 0.516 4.831 4.340 -0.041 0.000 0.266 213 Q C -0.797 175.170 176.000 -0.055 0.000 1.002 213 Q CA -0.684 55.101 55.803 -0.030 0.000 0.761 213 Q CB 1.865 30.591 28.738 -0.019 0.000 1.255 213 Q HN 0.634 nan 8.270 nan 0.000 0.446 214 V N 4.248 124.118 119.914 -0.073 0.000 2.655 214 V HA 0.110 4.206 4.120 -0.041 0.000 0.300 214 V C 0.611 176.631 176.094 -0.122 0.000 1.044 214 V CA 0.655 62.866 62.300 -0.148 0.000 1.095 214 V CB 0.818 32.506 31.823 -0.225 0.000 0.952 214 V HN 1.063 nan 8.190 nan 0.000 0.485 215 C N 4.093 123.307 119.300 -0.144 0.000 3.336 215 C HA 0.857 5.293 4.460 -0.041 0.000 0.291 215 C C 0.919 175.854 174.990 -0.091 0.000 1.363 215 C CA 0.069 59.035 59.018 -0.087 0.000 1.737 215 C CB -1.325 26.378 27.740 -0.062 0.000 2.274 215 C HN 1.648 nan 8.230 nan 0.000 0.663 216 G N -0.378 108.305 108.800 -0.195 0.000 2.322 216 G HA2 0.512 4.448 3.960 -0.041 0.000 0.295 216 G HA3 0.512 4.448 3.960 -0.041 0.000 0.295 216 G C -1.830 172.882 174.900 -0.313 0.000 1.369 216 G CA -0.499 44.530 45.100 -0.119 0.000 0.821 216 G HN 0.108 nan 8.290 nan 0.000 0.536 217 F N -0.292 119.633 119.950 -0.042 0.000 2.640 217 F HA 0.738 5.241 4.527 -0.039 0.000 0.324 217 F C 0.118 175.898 175.800 -0.033 0.000 1.077 217 F CA -0.759 57.217 58.000 -0.039 0.000 0.965 217 F CB 2.628 41.582 39.000 -0.076 0.000 1.351 217 F HN 0.558 nan 8.300 nan 0.000 0.487 218 E N 2.203 122.514 120.200 0.186 0.000 2.187 218 E HA 0.527 4.852 4.350 -0.041 0.000 0.268 218 E C -1.366 175.289 176.600 0.091 0.000 0.896 218 E CA -0.564 55.894 56.400 0.096 0.000 0.766 218 E CB 1.225 30.960 29.700 0.058 0.000 1.142 218 E HN 0.538 nan 8.360 nan 0.000 0.408 219 M N 1.913 121.544 119.600 0.052 0.000 2.705 219 M HA 0.293 4.749 4.480 -0.041 0.000 0.311 219 M C 0.223 176.536 176.300 0.022 0.000 1.214 219 M CA -1.051 54.267 55.300 0.029 0.000 0.920 219 M CB 1.891 34.493 32.600 0.003 0.000 1.687 219 M HN 0.608 nan 8.290 nan 0.000 0.481 220 S N -0.237 115.473 115.700 0.017 0.000 2.579 220 S HA 0.057 4.503 4.470 -0.041 0.000 0.275 220 S C 1.199 175.804 174.600 0.009 0.000 1.345 220 S CA 0.055 58.264 58.200 0.014 0.000 1.031 220 S CB 0.467 63.675 63.200 0.013 0.000 0.892 220 S HN 0.854 nan 8.310 nan 0.000 0.529 221 T N -1.713 112.846 114.554 0.008 0.000 2.946 221 T HA -0.178 4.148 4.350 -0.041 0.000 0.271 221 T C 1.151 175.853 174.700 0.003 0.000 1.104 221 T CA 1.474 63.577 62.100 0.005 0.000 1.114 221 T CB -0.500 68.371 68.868 0.005 0.000 0.867 221 T HN 0.753 nan 8.240 nan 0.000 0.513 222 D N 0.510 120.913 120.400 0.004 0.000 2.249 222 D HA -0.076 4.539 4.640 -0.041 0.000 0.205 222 D C 1.037 177.336 176.300 -0.001 0.000 0.962 222 D CA 0.542 54.543 54.000 0.002 0.000 0.860 222 D CB -0.084 40.718 40.800 0.003 0.000 0.955 222 D HN 0.224 nan 8.370 nan 0.000 0.505 223 Q N -0.815 118.984 119.800 -0.003 0.000 2.374 223 Q HA -0.203 4.113 4.340 -0.041 0.000 0.218 223 Q C 0.857 176.849 176.000 -0.014 0.000 0.691 223 Q CA 0.932 56.729 55.803 -0.010 0.000 1.340 223 Q CB -1.758 26.973 28.738 -0.011 0.000 1.498 223 Q HN 0.254 nan 8.270 nan 0.000 0.739 224 Q N -0.423 119.373 119.800 -0.006 0.000 2.376 224 Q HA 0.295 4.611 4.340 -0.041 0.000 0.206 224 Q C -0.350 175.648 176.000 -0.002 0.000 0.921 224 Q CA 1.009 56.810 55.803 -0.004 0.000 0.911 224 Q CB 0.712 29.451 28.738 0.001 0.000 1.032 224 Q HN 0.301 nan 8.270 nan 0.000 0.510 225 K N -1.159 119.241 120.400 -0.000 0.000 2.512 225 K HA 0.485 4.780 4.320 -0.041 0.000 0.263 225 K C -1.313 175.294 176.600 0.010 0.000 0.966 225 K CA -0.859 55.433 56.287 0.008 0.000 0.851 225 K CB 2.716 35.227 32.500 0.019 0.000 1.395 225 K HN -0.252 nan 8.250 nan 0.000 0.440 226 V N 1.486 121.413 119.914 0.023 0.000 2.732 226 V HA 0.130 4.226 4.120 -0.041 0.000 0.297 226 V C 1.047 177.188 176.094 0.079 0.000 1.060 226 V CA 0.170 62.500 62.300 0.051 0.000 1.038 226 V CB 1.311 33.179 31.823 0.075 0.000 1.003 226 V HN 1.117 nan 8.190 nan 0.000 0.481 227 T N -0.467 114.142 114.554 0.092 0.000 2.958 227 T HA 0.643 4.969 4.350 -0.041 0.000 0.256 227 T C 0.179 174.930 174.700 0.085 0.000 0.983 227 T CA 0.479 62.624 62.100 0.075 0.000 0.924 227 T CB 0.624 69.522 68.868 0.050 0.000 1.136 227 T HN 1.144 nan 8.240 nan 0.000 0.506 228 A N 0.492 123.382 122.820 0.117 0.000 2.605 228 A HA 0.687 4.983 4.320 -0.041 0.000 0.294 228 A C -1.590 176.051 177.584 0.095 0.000 1.062 228 A CA -0.706 51.384 52.037 0.088 0.000 0.682 228 A CB 1.440 20.464 19.000 0.040 0.000 1.278 228 A HN 0.245 nan 8.150 nan 0.000 0.410 229 V N 1.661 121.573 119.914 -0.003 0.000 2.483 229 V HA 0.543 4.639 4.120 -0.041 0.000 0.295 229 V C -0.421 175.553 176.094 -0.200 0.000 1.035 229 V CA -0.379 61.795 62.300 -0.209 0.000 0.896 229 V CB 1.354 33.072 31.823 -0.176 0.000 0.986 229 V HN 0.686 nan 8.190 nan 0.000 0.447 230 L N 4.039 125.090 121.223 -0.286 0.000 2.313 230 L HA 0.582 4.898 4.340 -0.041 0.000 0.283 230 L C -0.540 176.224 176.870 -0.177 0.000 1.013 230 L CA -0.271 54.463 54.840 -0.176 0.000 0.816 230 L CB 1.516 43.494 42.059 -0.135 0.000 1.236 230 L HN 0.598 nan 8.230 nan 0.000 0.419 231 C N 1.194 120.425 119.300 -0.115 0.000 2.365 231 C HA 0.192 4.628 4.460 -0.041 0.000 0.349 231 C C 1.798 176.749 174.990 -0.065 0.000 1.191 231 C CA -0.681 58.282 59.018 -0.092 0.000 2.114 231 C CB 1.258 28.956 27.740 -0.070 0.000 2.367 231 C HN 0.888 nan 8.230 nan 0.000 0.530 232 E N 1.174 121.341 120.200 -0.054 0.000 2.284 232 E HA -0.241 4.085 4.350 -0.041 0.000 0.200 232 E C 0.951 177.532 176.600 -0.031 0.000 1.008 232 E CA 1.626 58.004 56.400 -0.038 0.000 0.829 232 E CB -0.080 29.603 29.700 -0.029 0.000 0.744 232 E HN 0.796 nan 8.360 nan 0.000 0.491 233 D N -0.927 119.454 120.400 -0.032 0.000 2.319 233 D HA 0.033 4.649 4.640 -0.041 0.000 0.230 233 D C 1.233 177.518 176.300 -0.026 0.000 1.094 233 D CA 0.627 54.612 54.000 -0.025 0.000 0.856 233 D CB 0.113 40.899 40.800 -0.023 0.000 0.915 233 D HN 0.172 nan 8.370 nan 0.000 0.517 234 G N 0.275 109.057 108.800 -0.031 0.000 2.245 234 G HA2 -0.320 3.615 3.960 -0.041 0.000 0.264 234 G HA3 -0.320 3.615 3.960 -0.041 0.000 0.264 234 G C 0.601 175.482 174.900 -0.031 0.000 0.985 234 G CA 0.771 45.853 45.100 -0.029 0.000 0.625 234 G HN 0.825 nan 8.290 nan 0.000 0.536 235 T N -1.825 112.709 114.554 -0.033 0.000 2.898 235 T HA 0.523 4.849 4.350 -0.041 0.000 0.301 235 T C 0.238 174.914 174.700 -0.040 0.000 1.049 235 T CA 0.262 62.343 62.100 -0.032 0.000 1.095 235 T CB 1.899 70.749 68.868 -0.030 0.000 0.976 235 T HN 0.701 nan 8.240 nan 0.000 0.539 236 R N 2.536 123.016 120.500 -0.032 0.000 2.320 236 R HA 0.438 4.754 4.340 -0.041 0.000 0.319 236 R C -0.970 175.315 176.300 -0.025 0.000 0.969 236 R CA -0.696 55.385 56.100 -0.032 0.000 0.857 236 R CB 0.309 30.596 30.300 -0.021 0.000 1.160 236 R HN 0.717 nan 8.270 nan 0.000 0.491 237 L N 7.295 128.501 121.223 -0.029 0.000 2.268 237 L HA 0.393 4.708 4.340 -0.041 0.000 0.289 237 L C -1.819 175.054 176.870 0.006 0.000 1.064 237 L CA -2.078 52.753 54.840 -0.014 0.000 0.824 237 L CB 1.185 43.234 42.059 -0.017 0.000 1.202 237 L HN 0.449 nan 8.230 nan 0.000 0.433 238 P HA 0.185 nan 4.420 nan 0.000 0.271 238 P C -0.929 176.395 177.300 0.041 0.000 1.216 238 P CA -0.127 62.986 63.100 0.023 0.000 0.771 238 P CB 1.501 33.208 31.700 0.011 0.000 0.864 239 A N 2.794 125.651 122.820 0.062 0.000 2.455 239 A HA 0.395 4.690 4.320 -0.041 0.000 0.300 239 A C 0.450 178.079 177.584 0.074 0.000 1.040 239 A CA -0.537 51.545 52.037 0.076 0.000 0.697 239 A CB 1.073 20.136 19.000 0.105 0.000 1.265 239 A HN 0.438 nan 8.150 nan 0.000 0.407 240 D N 0.184 120.622 120.400 0.064 0.000 2.301 240 D HA 0.139 4.754 4.640 -0.041 0.000 0.206 240 D C -0.248 176.081 176.300 0.048 0.000 0.979 240 D CA 1.052 55.083 54.000 0.052 0.000 0.874 240 D CB 0.613 41.440 40.800 0.045 0.000 0.968 240 D HN 0.351 nan 8.370 nan 0.000 0.510 241 L N 0.530 121.783 121.223 0.050 0.000 2.472 241 L HA 0.385 4.701 4.340 -0.041 0.000 0.260 241 L C -1.685 175.206 176.870 0.035 0.000 0.963 241 L CA -0.723 54.135 54.840 0.030 0.000 0.829 241 L CB 2.485 44.545 42.059 0.003 0.000 1.348 241 L HN -0.357 nan 8.230 nan 0.000 0.408 242 V N 5.908 125.828 119.914 0.009 0.000 2.525 242 V HA 0.554 4.650 4.120 -0.041 0.000 0.299 242 V C -0.421 175.504 176.094 -0.282 0.000 1.034 242 V CA -0.337 61.957 62.300 -0.010 0.000 0.863 242 V CB 1.727 33.694 31.823 0.241 0.000 0.999 242 V HN 0.627 nan 8.190 nan 0.000 0.423 243 I N 3.985 124.406 120.570 -0.248 0.000 2.406 243 I HA 0.769 4.915 4.170 -0.041 0.000 0.290 243 I C 0.265 176.181 176.117 -0.334 0.000 0.999 243 I CA -0.468 60.618 61.300 -0.358 0.000 1.124 243 I CB 1.942 39.821 38.000 -0.201 0.000 1.289 243 I HN 0.685 nan 8.210 nan 0.000 0.441 244 A N 4.291 126.794 122.820 -0.528 0.000 2.317 244 A HA 0.840 5.136 4.320 -0.041 0.000 0.327 244 A C 0.177 177.680 177.584 -0.135 0.000 1.178 244 A CA -0.514 51.333 52.037 -0.317 0.000 0.817 244 A CB 1.109 19.860 19.000 -0.416 0.000 1.189 244 A HN 0.879 nan 8.150 nan 0.000 0.489 245 G N 1.882 110.675 108.800 -0.012 0.000 3.948 245 G HA2 0.453 4.388 3.960 -0.041 0.000 0.300 245 G HA3 0.453 4.388 3.960 -0.041 0.000 0.300 245 G C 0.061 174.993 174.900 0.053 0.000 1.318 245 G CA -0.026 45.102 45.100 0.046 0.000 0.768 245 G HN 1.086 nan 8.290 nan 0.000 0.504 246 I N -0.615 120.016 120.570 0.101 0.000 3.864 246 I HA 0.623 4.769 4.170 -0.041 0.000 0.326 246 I C 0.712 176.861 176.117 0.053 0.000 1.444 246 I CA -0.067 61.276 61.300 0.072 0.000 1.195 246 I CB 0.025 38.084 38.000 0.097 0.000 1.124 246 I HN 0.489 nan 8.210 nan 0.000 0.407 247 G N 1.157 109.984 108.800 0.045 0.000 2.353 247 G HA2 0.154 4.089 3.960 -0.041 0.000 0.615 247 G HA3 0.154 4.089 3.960 -0.041 0.000 0.615 247 G C -2.020 172.891 174.900 0.019 0.000 1.280 247 G CA -0.637 44.476 45.100 0.021 0.000 1.000 247 G HN 0.234 nan 8.290 nan 0.000 0.516 248 L N -0.419 120.804 121.223 0.000 0.000 2.401 248 L HA 0.871 5.187 4.340 -0.041 0.000 0.266 248 L C -0.440 176.420 176.870 -0.016 0.000 0.991 248 L CA -0.879 53.955 54.840 -0.010 0.000 0.818 248 L CB 1.896 43.950 42.059 -0.009 0.000 1.321 248 L HN 0.633 nan 8.230 nan 0.000 0.413 249 I N 6.153 126.709 120.570 -0.024 0.000 2.355 249 I HA 0.385 4.531 4.170 -0.041 0.000 0.288 249 I C -2.089 174.016 176.117 -0.021 0.000 0.999 249 I CA -1.862 59.425 61.300 -0.023 0.000 1.163 249 I CB 1.827 39.809 38.000 -0.030 0.000 1.316 249 I HN 0.449 nan 8.210 nan 0.000 0.454 250 P HA -0.004 nan 4.420 nan 0.000 0.268 250 P C -0.907 176.385 177.300 -0.013 0.000 1.204 250 P CA -0.209 62.886 63.100 -0.009 0.000 0.768 250 P CB 0.497 32.196 31.700 -0.001 0.000 0.842 251 N N 2.385 121.077 118.700 -0.014 0.000 2.895 251 N HA 0.051 4.767 4.740 -0.041 0.000 0.277 251 N C 0.829 176.331 175.510 -0.013 0.000 1.185 251 N CA 0.000 53.040 53.050 -0.017 0.000 1.106 251 N CB -0.465 38.011 38.487 -0.019 0.000 1.422 251 N HN 0.494 nan 8.380 nan 0.000 0.521 252 C N -0.902 118.390 119.300 -0.013 0.000 2.855 252 C HA 0.274 4.710 4.460 -0.041 0.000 0.279 252 C C 1.712 176.694 174.990 -0.013 0.000 1.270 252 C CA -0.655 58.357 59.018 -0.011 0.000 1.702 252 C CB -0.023 27.712 27.740 -0.009 0.000 1.949 252 C HN 0.366 nan 8.230 nan 0.000 0.618 253 E N 2.062 122.253 120.200 -0.014 0.000 2.065 253 E HA -0.225 4.100 4.350 -0.041 0.000 0.201 253 E C 1.840 178.434 176.600 -0.011 0.000 1.016 253 E CA 1.021 57.413 56.400 -0.013 0.000 0.818 253 E CB -0.813 28.879 29.700 -0.013 0.000 0.749 253 E HN 0.537 nan 8.360 nan 0.000 0.453 254 L N 0.939 122.155 121.223 -0.012 0.000 2.021 254 L HA -0.210 4.105 4.340 -0.041 0.000 0.215 254 L C 2.354 179.219 176.870 -0.009 0.000 1.074 254 L CA 2.232 57.066 54.840 -0.011 0.000 0.760 254 L CB -1.040 41.009 42.059 -0.017 0.000 0.889 254 L HN 0.182 nan 8.230 nan 0.000 0.433 255 A N -2.698 120.115 122.820 -0.012 0.000 1.897 255 A HA -0.158 4.138 4.320 -0.041 0.000 0.215 255 A C 2.507 180.087 177.584 -0.007 0.000 1.181 255 A CA 1.666 53.697 52.037 -0.009 0.000 0.620 255 A CB -0.834 18.160 19.000 -0.010 0.000 0.821 255 A HN 0.420 nan 8.150 nan 0.000 0.443 256 S N -0.340 115.354 115.700 -0.009 0.000 2.356 256 S HA -0.069 4.377 4.470 -0.041 0.000 0.223 256 S C 2.212 176.808 174.600 -0.006 0.000 1.032 256 S CA 1.457 59.651 58.200 -0.011 0.000 1.005 256 S CB -0.446 62.745 63.200 -0.014 0.000 0.867 256 S HN 0.798 nan 8.310 nan 0.000 0.449 257 A N 0.604 123.422 122.820 -0.005 0.000 2.024 257 A HA 0.148 4.444 4.320 -0.041 0.000 0.220 257 A C 2.047 179.633 177.584 0.004 0.000 1.164 257 A CA 1.719 53.756 52.037 -0.001 0.000 0.643 257 A CB -0.734 18.266 19.000 -0.000 0.000 0.806 257 A HN 0.647 nan 8.150 nan 0.000 0.451 258 A N -2.238 120.586 122.820 0.006 0.000 2.275 258 A HA 0.442 4.738 4.320 -0.041 0.000 0.212 258 A C 1.724 179.316 177.584 0.013 0.000 1.201 258 A CA 1.083 53.128 52.037 0.014 0.000 0.843 258 A CB -0.691 18.321 19.000 0.020 0.000 0.873 258 A HN 1.813 nan 8.150 nan 0.000 0.492 259 G N -1.057 107.747 108.800 0.005 0.000 2.175 259 G HA2 -0.202 3.734 3.960 -0.041 0.000 0.244 259 G HA3 -0.202 3.734 3.960 -0.041 0.000 0.244 259 G C 0.124 175.024 174.900 0.001 0.000 0.982 259 G CA 0.148 45.250 45.100 0.003 0.000 0.641 259 G HN 0.424 nan 8.290 nan 0.000 0.527 260 L N 1.221 122.446 121.223 0.002 0.000 2.410 260 L HA 0.299 4.615 4.340 -0.041 0.000 0.273 260 L C 1.229 178.093 176.870 -0.011 0.000 1.152 260 L CA -0.381 54.459 54.840 0.001 0.000 0.855 260 L CB 0.944 43.005 42.059 0.003 0.000 1.129 260 L HN 0.405 nan 8.230 nan 0.000 0.463 261 Q N 2.564 122.354 119.800 -0.016 0.000 2.283 261 Q HA 0.192 4.507 4.340 -0.041 0.000 0.301 261 Q C -1.273 174.700 176.000 -0.045 0.000 1.063 261 Q CA 0.072 55.852 55.803 -0.039 0.000 0.952 261 Q CB 0.776 29.481 28.738 -0.056 0.000 1.166 261 Q HN 0.463 nan 8.270 nan 0.000 0.381 262 V N 3.648 123.528 119.914 -0.057 0.000 2.841 262 V HA 0.409 4.504 4.120 -0.041 0.000 0.310 262 V C -1.214 174.833 176.094 -0.078 0.000 1.090 262 V CA -0.675 61.593 62.300 -0.054 0.000 0.930 262 V CB 2.199 34.001 31.823 -0.035 0.000 1.014 262 V HN 0.967 nan 8.190 nan 0.000 0.425 263 D N 3.332 123.684 120.400 -0.080 0.000 2.491 263 D HA 0.142 4.758 4.640 -0.041 0.000 0.232 263 D C -0.063 176.198 176.300 -0.065 0.000 1.334 263 D CA -0.192 53.752 54.000 -0.092 0.000 0.909 263 D CB 0.142 40.846 40.800 -0.159 0.000 1.513 263 D HN 0.693 nan 8.370 nan 0.000 0.514 264 N N 2.918 121.593 118.700 -0.042 0.000 2.696 264 N HA -0.163 4.552 4.740 -0.041 0.000 0.256 264 N C -0.088 175.414 175.510 -0.012 0.000 1.031 264 N CA 1.068 54.102 53.050 -0.026 0.000 0.730 264 N CB -1.002 37.469 38.487 -0.027 0.000 0.894 264 N HN 0.960 nan 8.380 nan 0.000 0.544 265 G N 0.123 108.918 108.800 -0.008 0.000 2.362 265 G HA2 0.030 3.966 3.960 -0.041 0.000 0.656 265 G HA3 0.030 3.966 3.960 -0.041 0.000 0.656 265 G C -0.530 174.379 174.900 0.016 0.000 1.376 265 G CA -0.455 44.654 45.100 0.015 0.000 0.971 265 G HN 0.306 nan 8.290 nan 0.000 0.636 266 I N 1.005 121.596 120.570 0.035 0.000 2.379 266 I HA 0.239 4.384 4.170 -0.041 0.000 0.290 266 I C 0.936 177.097 176.117 0.074 0.000 1.063 266 I CA -0.646 60.675 61.300 0.035 0.000 1.351 266 I CB 0.993 39.013 38.000 0.032 0.000 1.410 266 I HN 0.289 nan 8.210 nan 0.000 0.505 267 V N 7.903 127.846 119.914 0.048 0.000 2.555 267 V HA 0.290 4.386 4.120 -0.041 0.000 0.286 267 V C 0.269 176.461 176.094 0.164 0.000 1.044 267 V CA -0.158 62.198 62.300 0.094 0.000 1.026 267 V CB 0.757 32.544 31.823 -0.061 0.000 0.981 267 V HN 0.608 nan 8.190 nan 0.000 0.480 268 I N 1.599 122.347 120.570 0.297 0.000 2.865 268 I HA 0.705 4.850 4.170 -0.041 0.000 0.302 268 I C -0.261 176.048 176.117 0.320 0.000 1.140 268 I CA -1.053 60.396 61.300 0.248 0.000 1.021 268 I CB 2.346 40.459 38.000 0.188 0.000 1.233 268 I HN 0.592 nan 8.210 nan 0.000 0.427 269 N N 1.952 120.781 118.700 0.214 0.000 2.443 269 N HA 0.106 4.821 4.740 -0.041 0.000 0.294 269 N C 0.609 176.199 175.510 0.133 0.000 1.289 269 N CA -0.125 53.030 53.050 0.175 0.000 0.966 269 N CB 0.151 38.693 38.487 0.092 0.000 1.122 269 N HN 0.868 nan 8.380 nan 0.000 0.569 270 E N -1.850 118.392 120.200 0.069 0.000 2.265 270 E HA -0.206 4.120 4.350 -0.041 0.000 0.196 270 E C 0.125 176.851 176.600 0.210 0.000 0.996 270 E CA 0.883 57.334 56.400 0.084 0.000 0.832 270 E CB -0.067 29.646 29.700 0.023 0.000 0.756 270 E HN 0.504 nan 8.360 nan 0.000 0.491 271 H N -0.434 118.651 119.070 0.025 0.000 2.505 271 H HA 0.179 4.710 4.556 -0.041 0.000 0.289 271 H C 0.261 175.589 175.328 0.001 0.000 1.052 271 H CA 0.331 56.385 56.048 0.009 0.000 1.156 271 H CB 0.498 30.272 29.762 0.020 0.000 1.507 271 H HN 0.145 nan 8.280 nan 0.000 0.548 272 M N -1.224 118.447 119.600 0.118 0.000 2.908 272 M HA -0.263 4.193 4.480 -0.041 0.000 0.191 272 M C -0.325 176.019 176.300 0.074 0.000 0.619 272 M CA 0.711 56.047 55.300 0.060 0.000 0.709 272 M CB -2.452 30.149 32.600 0.001 0.000 2.554 272 M HN 0.376 nan 8.290 nan 0.000 0.356 273 Q N 0.857 120.718 119.800 0.102 0.000 2.259 273 Q HA 0.537 4.853 4.340 -0.041 0.000 0.246 273 Q C 1.138 177.187 176.000 0.083 0.000 0.920 273 Q CA 0.187 56.039 55.803 0.082 0.000 0.895 273 Q CB 1.396 30.188 28.738 0.091 0.000 1.220 273 Q HN 0.466 nan 8.270 nan 0.000 0.439 274 T N -2.007 112.583 114.554 0.059 0.000 2.833 274 T HA 0.127 4.453 4.350 -0.041 0.000 0.292 274 T C 1.127 175.858 174.700 0.051 0.000 1.031 274 T CA -0.357 61.776 62.100 0.055 0.000 0.937 274 T CB 0.578 69.464 68.868 0.030 0.000 1.256 274 T HN 0.490 nan 8.240 nan 0.000 0.551 275 S N 0.300 116.023 115.700 0.039 0.000 2.465 275 S HA -0.043 4.403 4.470 -0.041 0.000 0.241 275 S C 0.625 175.248 174.600 0.037 0.000 1.000 275 S CA 0.942 59.162 58.200 0.033 0.000 0.964 275 S CB -0.515 62.696 63.200 0.020 0.000 0.763 275 S HN 0.823 nan 8.310 nan 0.000 0.512 276 D N 0.653 121.077 120.400 0.041 0.000 2.349 276 D HA 0.295 4.911 4.640 -0.041 0.000 0.232 276 D C -2.131 174.203 176.300 0.057 0.000 1.071 276 D CA -2.591 51.440 54.000 0.051 0.000 0.832 276 D CB 1.667 42.502 40.800 0.058 0.000 1.086 276 D HN -0.150 nan 8.370 nan 0.000 0.504 277 P HA -0.132 nan 4.420 nan 0.000 0.218 277 P C 1.348 178.694 177.300 0.077 0.000 1.150 277 P CA 1.061 64.203 63.100 0.070 0.000 0.841 277 P CB 0.264 32.005 31.700 0.069 0.000 0.784 278 L N -2.155 119.123 121.223 0.093 0.000 2.554 278 L HA 0.080 4.396 4.340 -0.041 0.000 0.226 278 L C 0.955 177.854 176.870 0.049 0.000 1.137 278 L CA 0.211 55.121 54.840 0.117 0.000 0.863 278 L CB -0.302 41.892 42.059 0.224 0.000 0.985 278 L HN -0.040 nan 8.230 nan 0.000 0.451 279 I N 0.250 120.829 120.570 0.016 0.000 2.389 279 I HA 0.314 4.460 4.170 -0.041 0.000 0.288 279 I C -0.288 175.812 176.117 -0.027 0.000 0.999 279 I CA -0.176 61.093 61.300 -0.053 0.000 1.129 279 I CB 1.743 39.708 38.000 -0.059 0.000 1.288 279 I HN -0.008 nan 8.210 nan 0.000 0.444 280 M N 4.709 124.278 119.600 -0.051 0.000 2.724 280 M HA 0.833 5.289 4.480 -0.041 0.000 0.310 280 M C -0.516 175.763 176.300 -0.034 0.000 1.217 280 M CA -0.699 54.586 55.300 -0.025 0.000 0.894 280 M CB 2.506 35.085 32.600 -0.035 0.000 1.719 280 M HN 0.635 nan 8.290 nan 0.000 0.479 281 A N 0.966 123.781 122.820 -0.008 0.000 2.498 281 A HA 0.926 5.222 4.320 -0.041 0.000 0.298 281 A C -1.632 175.949 177.584 -0.004 0.000 1.075 281 A CA -0.763 51.271 52.037 -0.005 0.000 0.714 281 A CB 2.085 21.099 19.000 0.023 0.000 1.299 281 A HN 0.686 nan 8.150 nan 0.000 0.407 282 V N 0.643 120.550 119.914 -0.012 0.000 3.087 282 V HA 0.820 4.915 4.120 -0.041 0.000 0.306 282 V C 0.419 176.509 176.094 -0.006 0.000 1.187 282 V CA 1.204 63.491 62.300 -0.021 0.000 0.999 282 V CB 1.655 33.450 31.823 -0.047 0.000 1.049 282 V HN 2.944 nan 8.190 nan 0.000 0.431 283 G N 4.541 113.340 108.800 -0.001 0.000 2.542 283 G HA2 -0.196 3.739 3.960 -0.041 0.000 0.235 283 G HA3 -0.196 3.739 3.960 -0.041 0.000 0.235 283 G C 0.190 175.114 174.900 0.040 0.000 1.286 283 G CA 0.534 45.640 45.100 0.010 0.000 0.904 283 G HN 0.926 nan 8.290 nan 0.000 0.577 284 D N -0.210 120.203 120.400 0.022 0.000 2.172 284 D HA -0.168 4.447 4.640 -0.041 0.000 0.196 284 D C 2.569 178.889 176.300 0.033 0.000 0.999 284 D CA 2.474 56.488 54.000 0.023 0.000 0.856 284 D CB -0.615 40.187 40.800 0.004 0.000 0.934 284 D HN 1.038 nan 8.370 nan 0.000 0.453 285 C N -0.320 118.998 119.300 0.029 0.000 2.562 285 C HA 0.624 5.060 4.460 -0.041 0.000 0.266 285 C C 1.151 176.176 174.990 0.060 0.000 1.382 285 C CA -0.585 58.452 59.018 0.030 0.000 1.742 285 C CB -1.114 26.633 27.740 0.013 0.000 1.812 285 C HN 0.143 nan 8.230 nan 0.000 0.559 286 A N 1.276 124.156 122.820 0.100 0.000 2.276 286 A HA 0.681 4.976 4.320 -0.041 0.000 0.316 286 A C -0.020 177.722 177.584 0.263 0.000 1.229 286 A CA -0.438 51.698 52.037 0.166 0.000 0.851 286 A CB 0.284 19.382 19.000 0.163 0.000 1.165 286 A HN 0.676 nan 8.150 nan 0.000 0.513 287 R N 2.441 123.088 120.500 0.246 0.000 2.294 287 R HA 0.652 4.967 4.340 -0.041 0.000 0.319 287 R C -1.126 175.458 176.300 0.474 0.000 0.984 287 R CA -0.302 55.951 56.100 0.255 0.000 0.861 287 R CB 0.458 30.853 30.300 0.159 0.000 1.104 287 R HN 0.759 nan 8.270 nan 0.000 0.451 288 F N 0.331 120.480 119.950 0.332 0.000 2.643 288 F HA 0.389 4.891 4.527 -0.041 0.000 0.314 288 F C -1.206 174.534 175.800 -0.098 0.000 1.096 288 F CA -1.509 56.643 58.000 0.254 0.000 0.953 288 F CB 0.992 40.053 39.000 0.102 0.000 1.345 288 F HN 0.496 nan 8.300 nan 0.000 0.468 289 H N 1.087 119.788 119.070 -0.615 0.000 2.846 289 H HA 0.364 4.896 4.556 -0.041 0.000 0.278 289 H C -0.241 174.931 175.328 -0.259 0.000 1.117 289 H CA -0.019 55.444 56.048 -0.976 0.000 1.406 289 H CB 0.651 29.635 29.762 -1.297 0.000 1.445 289 H HN 0.815 nan 8.280 nan 0.000 0.469 290 S N 3.763 119.099 115.700 -0.605 0.000 2.516 290 S HA -0.049 4.396 4.470 -0.041 0.000 0.282 290 S C 1.437 175.898 174.600 -0.232 0.000 1.286 290 S CA -0.205 57.898 58.200 -0.162 0.000 1.066 290 S CB 0.798 63.962 63.200 -0.060 0.000 0.884 290 S HN 0.952 nan 8.310 nan 0.000 0.491 291 Q N 4.017 123.807 119.800 -0.017 0.000 2.016 291 Q HA -0.028 4.288 4.340 -0.041 0.000 0.200 291 Q C 1.834 177.786 176.000 -0.080 0.000 0.978 291 Q CA 1.816 57.608 55.803 -0.020 0.000 0.833 291 Q CB -0.233 28.520 28.738 0.026 0.000 0.895 291 Q HN 0.932 nan 8.270 nan 0.000 0.427 292 L N -0.854 120.304 121.223 -0.109 0.000 2.127 292 L HA -0.189 4.127 4.340 -0.041 0.000 0.211 292 L C 1.298 177.835 176.870 -0.555 0.000 1.089 292 L CA 1.181 55.821 54.840 -0.334 0.000 0.757 292 L CB -0.196 41.596 42.059 -0.446 0.000 0.899 292 L HN 0.349 nan 8.230 nan 0.000 0.434 293 Y N -2.262 117.991 120.300 -0.078 0.000 2.481 293 Y HA 0.097 4.622 4.550 -0.041 0.000 0.247 293 Y C 0.652 176.470 175.900 -0.137 0.000 1.151 293 Y CA -0.682 57.366 58.100 -0.087 0.000 1.238 293 Y CB 0.202 38.611 38.460 -0.086 0.000 1.179 293 Y HN 0.099 nan 8.280 nan 0.000 0.524 294 D N 2.380 122.700 120.400 -0.133 0.000 2.735 294 D HA -0.215 4.401 4.640 -0.041 0.000 0.235 294 D C -0.702 175.488 176.300 -0.183 0.000 1.175 294 D CA 0.787 54.683 54.000 -0.173 0.000 0.683 294 D CB -0.551 40.265 40.800 0.027 0.000 1.008 294 D HN 0.640 nan 8.370 nan 0.000 0.416 295 R N -0.681 119.540 120.500 -0.465 0.000 2.664 295 R HA 0.438 4.754 4.340 -0.041 0.000 0.266 295 R C -1.130 174.944 176.300 -0.377 0.000 1.046 295 R CA -1.079 54.887 56.100 -0.223 0.000 0.885 295 R CB 0.150 30.422 30.300 -0.046 0.000 1.254 295 R HN -0.058 nan 8.270 nan 0.000 0.465 296 W N 1.717 122.974 121.300 -0.071 0.000 2.303 296 W HA 0.478 5.112 4.660 -0.043 0.000 0.318 296 W C 0.184 176.563 176.519 -0.233 0.000 1.362 296 W CA 0.191 57.463 57.345 -0.122 0.000 1.234 296 W CB 1.259 30.706 29.460 -0.021 0.000 1.248 296 W HN 0.319 nan 8.180 nan 0.000 0.546 297 V N 4.322 124.087 119.914 -0.249 0.000 3.181 297 V HA 0.661 4.757 4.120 -0.041 0.000 0.308 297 V C -1.192 174.684 176.094 -0.363 0.000 1.214 297 V CA -1.517 60.595 62.300 -0.314 0.000 1.053 297 V CB 2.437 34.015 31.823 -0.408 0.000 1.069 297 V HN 0.512 nan 8.190 nan 0.000 0.441 298 R N 3.884 124.274 120.500 -0.184 0.000 2.539 298 R HA 0.516 4.832 4.340 -0.041 0.000 0.295 298 R C -1.615 174.675 176.300 -0.018 0.000 1.138 298 R CA -0.588 55.482 56.100 -0.050 0.000 0.936 298 R CB 1.111 31.412 30.300 0.001 0.000 1.182 298 R HN 0.627 nan 8.270 nan 0.000 0.459 299 I N 3.316 123.928 120.570 0.069 0.000 2.396 299 I HA 0.211 4.356 4.170 -0.041 0.000 0.292 299 I C 0.201 176.338 176.117 0.033 0.000 0.999 299 I CA -0.273 61.053 61.300 0.043 0.000 1.310 299 I CB 1.618 39.684 38.000 0.109 0.000 1.404 299 I HN 0.613 nan 8.210 nan 0.000 0.496 300 E N 4.844 125.031 120.200 -0.023 0.000 2.751 300 E HA 0.335 4.660 4.350 -0.041 0.000 0.219 300 E C -0.543 176.051 176.600 -0.010 0.000 1.060 300 E CA -0.319 56.069 56.400 -0.019 0.000 0.893 300 E CB 0.919 30.597 29.700 -0.038 0.000 1.300 300 E HN 0.663 nan 8.360 nan 0.000 0.433 301 S N -1.063 114.641 115.700 0.006 0.000 2.607 301 S HA 0.279 4.725 4.470 -0.041 0.000 0.273 301 S C 0.695 175.260 174.600 -0.057 0.000 1.148 301 S CA -0.792 57.419 58.200 0.019 0.000 0.833 301 S CB 1.505 64.749 63.200 0.072 0.000 1.130 301 S HN 0.035 nan 8.310 nan 0.000 0.470 302 V N 1.540 121.385 119.914 -0.114 0.000 2.295 302 V HA -0.005 4.091 4.120 -0.041 0.000 0.246 302 V C -0.958 175.053 176.094 -0.139 0.000 1.049 302 V CA 1.867 64.119 62.300 -0.080 0.000 1.024 302 V CB -1.749 30.086 31.823 0.019 0.000 0.648 302 V HN 0.736 nan 8.190 nan 0.000 0.447 303 P HA -0.134 nan 4.420 nan 0.000 0.217 303 P C 1.400 178.583 177.300 -0.195 0.000 1.150 303 P CA 1.667 64.514 63.100 -0.422 0.000 0.832 303 P CB -0.096 30.933 31.700 -1.119 0.000 0.787 304 N N -0.227 118.389 118.700 -0.141 0.000 2.166 304 N HA -0.145 4.570 4.740 -0.041 0.000 0.186 304 N C 1.609 177.088 175.510 -0.052 0.000 1.019 304 N CA 1.492 54.511 53.050 -0.052 0.000 0.856 304 N CB -0.724 37.772 38.487 0.014 0.000 0.993 304 N HN -0.047 nan 8.380 nan 0.000 0.426 305 A N 0.369 123.159 122.820 -0.050 0.000 1.898 305 A HA 0.006 4.302 4.320 -0.041 0.000 0.216 305 A C 2.254 179.813 177.584 -0.042 0.000 1.181 305 A CA 0.889 52.902 52.037 -0.040 0.000 0.620 305 A CB -0.743 18.238 19.000 -0.031 0.000 0.819 305 A HN 0.359 nan 8.150 nan 0.000 0.442 306 L N -0.796 120.402 121.223 -0.040 0.000 2.083 306 L HA -0.184 4.132 4.340 -0.041 0.000 0.209 306 L C 2.689 179.545 176.870 -0.023 0.000 1.083 306 L CA 1.704 56.531 54.840 -0.022 0.000 0.752 306 L CB -0.448 41.607 42.059 -0.007 0.000 0.899 306 L HN 0.542 nan 8.230 nan 0.000 0.433 307 E N 0.043 120.223 120.200 -0.032 0.000 2.047 307 E HA -0.242 4.083 4.350 -0.041 0.000 0.191 307 E C 2.172 178.733 176.600 -0.064 0.000 0.987 307 E CA 1.268 57.650 56.400 -0.031 0.000 0.799 307 E CB 0.065 29.750 29.700 -0.025 0.000 0.752 307 E HN 0.557 nan 8.360 nan 0.000 0.449 308 Q N -0.268 119.476 119.800 -0.094 0.000 2.119 308 Q HA -0.094 4.222 4.340 -0.041 0.000 0.201 308 Q C 2.096 178.045 176.000 -0.086 0.000 0.972 308 Q CA 1.108 56.837 55.803 -0.124 0.000 0.847 308 Q CB -0.057 28.590 28.738 -0.150 0.000 0.903 308 Q HN 0.249 nan 8.270 nan 0.000 0.433 309 A N 1.315 124.097 122.820 -0.063 0.000 1.930 309 A HA -0.168 4.128 4.320 -0.041 0.000 0.217 309 A C 1.990 179.545 177.584 -0.048 0.000 1.175 309 A CA 1.116 53.121 52.037 -0.053 0.000 0.627 309 A CB -0.280 18.698 19.000 -0.036 0.000 0.815 309 A HN 0.190 nan 8.150 nan 0.000 0.443 310 R N -0.519 119.959 120.500 -0.037 0.000 2.092 310 R HA -0.101 4.215 4.340 -0.041 0.000 0.231 310 R C 2.250 178.527 176.300 -0.039 0.000 1.119 310 R CA 1.561 57.645 56.100 -0.027 0.000 0.970 310 R CB -0.219 30.074 30.300 -0.011 0.000 0.864 310 R HN 0.556 nan 8.270 nan 0.000 0.440 311 K N 1.172 121.540 120.400 -0.054 0.000 2.097 311 K HA -0.089 4.207 4.320 -0.041 0.000 0.206 311 K C 1.816 178.370 176.600 -0.076 0.000 1.049 311 K CA 1.232 57.480 56.287 -0.065 0.000 0.933 311 K CB -0.047 32.405 32.500 -0.081 0.000 0.717 311 K HN 0.084 nan 8.250 nan 0.000 0.442 312 I N 0.520 121.043 120.570 -0.078 0.000 2.202 312 I HA -0.233 3.913 4.170 -0.041 0.000 0.242 312 I C 2.357 178.417 176.117 -0.095 0.000 1.091 312 I CA 1.064 62.310 61.300 -0.089 0.000 1.368 312 I CB -0.379 37.564 38.000 -0.095 0.000 1.058 312 I HN 0.313 nan 8.210 nan 0.000 0.410 313 A N 0.868 123.639 122.820 -0.081 0.000 1.892 313 A HA -0.272 4.023 4.320 -0.041 0.000 0.218 313 A C 2.528 180.094 177.584 -0.030 0.000 1.188 313 A CA 2.234 54.232 52.037 -0.066 0.000 0.631 313 A CB -1.025 17.953 19.000 -0.035 0.000 0.822 313 A HN 0.457 nan 8.150 nan 0.000 0.447 314 A N -0.029 122.772 122.820 -0.032 0.000 1.851 314 A HA -0.159 4.137 4.320 -0.041 0.000 0.216 314 A C 2.158 179.720 177.584 -0.037 0.000 1.195 314 A CA 1.722 53.744 52.037 -0.025 0.000 0.622 314 A CB -0.801 18.177 19.000 -0.038 0.000 0.831 314 A HN 0.518 nan 8.150 nan 0.000 0.444 315 I N -0.189 120.330 120.570 -0.085 0.000 2.151 315 I HA -0.300 3.846 4.170 -0.041 0.000 0.243 315 I C 2.294 178.390 176.117 -0.034 0.000 1.080 315 I CA 1.453 62.681 61.300 -0.120 0.000 1.339 315 I CB -0.389 37.496 38.000 -0.192 0.000 1.039 315 I HN 0.304 nan 8.210 nan 0.000 0.409 316 L N -0.368 120.847 121.223 -0.012 0.000 2.362 316 L HA -0.182 4.134 4.340 -0.041 0.000 0.219 316 L C 1.836 178.860 176.870 0.257 0.000 1.134 316 L CA 0.618 55.505 54.840 0.078 0.000 0.807 316 L CB -0.436 41.553 42.059 -0.116 0.000 0.927 316 L HN 0.415 nan 8.230 nan 0.000 0.447 317 C N 0.211 119.616 119.300 0.174 0.000 2.780 317 C HA 0.361 4.797 4.460 -0.041 0.000 0.287 317 C C 1.806 176.852 174.990 0.095 0.000 1.288 317 C CA 0.141 59.275 59.018 0.193 0.000 1.713 317 C CB -0.995 26.841 27.740 0.161 0.000 1.955 317 C HN 0.785 nan 8.230 nan 0.000 0.613 318 G N 1.640 110.479 108.800 0.066 0.000 2.168 318 G HA2 -0.267 3.669 3.960 -0.041 0.000 0.263 318 G HA3 -0.267 3.669 3.960 -0.041 0.000 0.263 318 G C 0.115 175.021 174.900 0.010 0.000 0.977 318 G CA 0.523 45.641 45.100 0.031 0.000 0.659 318 G HN 0.501 nan 8.290 nan 0.000 0.533 319 K N -0.496 119.908 120.400 0.006 0.000 2.138 319 K HA 0.608 4.903 4.320 -0.041 0.000 0.251 319 K C 0.523 177.108 176.600 -0.024 0.000 1.015 319 K CA -0.320 55.965 56.287 -0.003 0.000 0.917 319 K CB 1.393 33.894 32.500 0.002 0.000 1.021 319 K HN 0.375 nan 8.250 nan 0.000 0.485 320 V N 4.514 124.419 119.914 -0.016 0.000 2.408 320 V HA 0.270 4.366 4.120 -0.041 0.000 0.267 320 V C -1.972 174.106 176.094 -0.025 0.000 1.047 320 V CA -1.963 60.326 62.300 -0.019 0.000 0.937 320 V CB 0.535 32.358 31.823 0.001 0.000 0.999 320 V HN 0.693 nan 8.190 nan 0.000 0.472 321 P HA 0.111 nan 4.420 nan 0.000 0.269 321 P C -0.487 176.807 177.300 -0.011 0.000 1.217 321 P CA -0.186 62.890 63.100 -0.041 0.000 0.783 321 P CB 0.696 32.359 31.700 -0.061 0.000 0.898 322 R N 0.837 121.331 120.500 -0.009 0.000 2.500 322 R HA 0.185 4.501 4.340 -0.041 0.000 0.275 322 R C -0.044 176.261 176.300 0.007 0.000 1.051 322 R CA -0.580 55.521 56.100 0.002 0.000 1.088 322 R CB 0.347 30.649 30.300 0.004 0.000 1.063 322 R HN 0.461 nan 8.270 nan 0.000 0.511 323 D N 1.755 122.164 120.400 0.013 0.000 2.443 323 D HA -0.061 4.555 4.640 -0.041 0.000 0.239 323 D C -0.199 176.113 176.300 0.021 0.000 1.136 323 D CA 0.439 54.449 54.000 0.017 0.000 0.879 323 D CB 0.583 41.392 40.800 0.016 0.000 1.195 323 D HN 0.320 nan 8.370 nan 0.000 0.443 324 E N 0.565 120.780 120.200 0.024 0.000 2.558 324 E HA 0.176 4.502 4.350 -0.041 0.000 0.255 324 E C -0.758 175.878 176.600 0.059 0.000 0.968 324 E CA -0.324 56.099 56.400 0.038 0.000 0.939 324 E CB 0.441 30.177 29.700 0.060 0.000 0.921 324 E HN 0.439 nan 8.360 nan 0.000 0.477 325 A N 3.632 126.501 122.820 0.081 0.000 2.279 325 A HA 0.589 4.885 4.320 -0.041 0.000 0.303 325 A C -0.155 177.531 177.584 0.170 0.000 1.108 325 A CA -0.028 52.077 52.037 0.113 0.000 0.830 325 A CB 1.053 20.134 19.000 0.135 0.000 1.106 325 A HN 0.776 nan 8.150 nan 0.000 0.493 326 A N 2.591 125.519 122.820 0.181 0.000 2.566 326 A HA 0.473 4.769 4.320 -0.041 0.000 0.245 326 A C -2.072 175.724 177.584 0.354 0.000 1.056 326 A CA -0.589 51.592 52.037 0.240 0.000 0.757 326 A CB -0.683 18.425 19.000 0.180 0.000 0.979 326 A HN 0.598 nan 8.150 nan 0.000 0.508 327 P HA 0.364 nan 4.420 nan 0.000 0.278 327 P C -0.516 177.046 177.300 0.437 0.000 1.238 327 P CA -0.086 63.193 63.100 0.299 0.000 0.794 327 P CB 0.765 32.594 31.700 0.215 0.000 0.955 328 W N 2.407 123.849 121.300 0.236 0.000 3.038 328 W HA 0.740 5.379 4.660 -0.035 0.000 0.347 328 W C -2.434 174.318 176.519 0.389 0.000 1.219 328 W CA -1.087 56.456 57.345 0.331 0.000 1.142 328 W CB 0.793 30.509 29.460 0.427 0.000 1.484 328 W HN 0.386 nan 8.180 nan 0.000 0.586 329 F N 1.062 121.297 119.950 0.475 0.000 2.741 329 F HA 0.663 5.164 4.527 -0.043 0.000 0.311 329 F C -2.131 173.820 175.800 0.253 0.000 1.149 329 F CA -1.304 56.773 58.000 0.129 0.000 0.930 329 F CB 1.229 40.145 39.000 -0.141 0.000 1.312 329 F HN 0.592 nan 8.300 nan 0.000 0.450 330 W N 2.101 122.800 121.300 -1.002 0.000 3.074 330 W HA 0.792 5.426 4.660 -0.043 0.000 0.332 330 W C -2.022 173.991 176.519 -0.843 0.000 1.253 330 W CA -1.196 55.767 57.345 -0.636 0.000 1.180 330 W CB 1.117 30.367 29.460 -0.349 0.000 1.445 330 W HN 0.691 nan 8.180 nan 0.000 0.573 331 S N 1.139 116.650 115.700 -0.315 0.000 2.536 331 S HA 0.460 4.906 4.470 -0.041 0.000 0.271 331 S C -2.075 172.555 174.600 0.051 0.000 1.134 331 S CA -0.640 57.436 58.200 -0.207 0.000 0.897 331 S CB 1.206 64.382 63.200 -0.041 0.000 1.094 331 S HN 0.461 nan 8.310 nan 0.000 0.473 332 D N 3.341 123.772 120.400 0.051 0.000 2.425 332 D HA 0.373 4.989 4.640 -0.041 0.000 0.240 332 D C -0.830 175.480 176.300 0.017 0.000 1.080 332 D CA -0.193 53.849 54.000 0.070 0.000 0.836 332 D CB 1.640 42.484 40.800 0.074 0.000 1.125 332 D HN 0.515 nan 8.370 nan 0.000 0.525 333 Q N 2.088 121.910 119.800 0.037 0.000 2.320 333 Q HA 0.392 4.707 4.340 -0.041 0.000 0.268 333 Q C -0.528 175.435 176.000 -0.062 0.000 1.023 333 Q CA -0.645 55.094 55.803 -0.106 0.000 0.744 333 Q CB 2.002 30.756 28.738 0.027 0.000 1.246 333 Q HN 0.455 nan 8.270 nan 0.000 0.462 334 Y N 0.824 121.117 120.300 -0.011 0.000 2.904 334 Y HA -0.451 4.076 4.550 -0.039 0.000 0.466 334 Y C 0.929 176.828 175.900 -0.002 0.000 1.202 334 Y CA 0.943 59.024 58.100 -0.032 0.000 2.491 334 Y CB -0.705 37.709 38.460 -0.076 0.000 1.237 334 Y HN 0.636 nan 8.280 nan 0.000 0.633 335 E N 0.628 120.945 120.200 0.196 0.000 2.499 335 E HA 0.362 4.687 4.350 -0.041 0.000 0.199 335 E C -0.835 175.823 176.600 0.097 0.000 1.016 335 E CA -0.105 56.357 56.400 0.102 0.000 0.933 335 E CB 0.033 29.776 29.700 0.071 0.000 1.050 335 E HN 0.262 nan 8.360 nan 0.000 0.462 336 I N 0.823 121.480 120.570 0.145 0.000 2.395 336 I HA 0.249 4.395 4.170 -0.041 0.000 0.289 336 I C 0.742 176.925 176.117 0.109 0.000 1.023 336 I CA -0.557 60.830 61.300 0.144 0.000 1.350 336 I CB 1.518 39.674 38.000 0.260 0.000 1.409 336 I HN 0.017 nan 8.210 nan 0.000 0.507 337 G N 7.469 116.297 108.800 0.047 0.000 2.356 337 G HA2 0.590 4.526 3.960 -0.041 0.000 0.312 337 G HA3 0.590 4.526 3.960 -0.041 0.000 0.312 337 G C -0.642 174.253 174.900 -0.009 0.000 1.096 337 G CA -0.427 44.680 45.100 0.011 0.000 0.950 337 G HN 0.418 nan 8.290 nan 0.000 0.428 338 L N 3.170 124.421 121.223 0.047 0.000 2.295 338 L HA 0.556 4.872 4.340 -0.041 0.000 0.285 338 L C -0.070 176.767 176.870 -0.056 0.000 1.035 338 L CA -0.703 54.170 54.840 0.054 0.000 0.806 338 L CB 1.681 43.887 42.059 0.245 0.000 1.214 338 L HN 0.247 nan 8.230 nan 0.000 0.426 339 K N 4.728 125.004 120.400 -0.206 0.000 2.541 339 K HA 0.647 4.943 4.320 -0.041 0.000 0.250 339 K C -1.394 175.066 176.600 -0.233 0.000 0.950 339 K CA -0.732 55.242 56.287 -0.522 0.000 0.805 339 K CB 2.516 34.026 32.500 -1.649 0.000 1.166 339 K HN 0.388 nan 8.250 nan 0.000 0.430 340 M N 1.978 121.630 119.600 0.087 0.000 2.190 340 M HA 0.321 4.777 4.480 -0.041 0.000 0.312 340 M C -0.487 176.104 176.300 0.485 0.000 0.990 340 M CA -0.822 54.644 55.300 0.278 0.000 0.927 340 M CB 2.018 34.761 32.600 0.239 0.000 1.571 340 M HN 0.347 nan 8.290 nan 0.000 0.427 341 V N 3.639 123.836 119.914 0.471 0.000 2.581 341 V HA 1.000 5.096 4.120 -0.041 0.000 0.303 341 V C 0.311 176.568 176.094 0.272 0.000 1.041 341 V CA 0.714 63.275 62.300 0.435 0.000 0.907 341 V CB 1.257 33.238 31.823 0.263 0.000 0.994 341 V HN 1.110 nan 8.190 nan 0.000 0.442 342 G N 4.751 113.718 108.800 0.277 0.000 2.760 342 G HA2 -0.130 3.805 3.960 -0.041 0.000 0.246 342 G HA3 -0.130 3.805 3.960 -0.041 0.000 0.246 342 G C -1.110 173.801 174.900 0.018 0.000 1.359 342 G CA -0.164 45.081 45.100 0.242 0.000 0.861 342 G HN 1.244 nan 8.290 nan 0.000 0.541 343 L N 0.844 121.940 121.223 -0.210 0.000 2.343 343 L HA 0.460 4.775 4.340 -0.041 0.000 0.278 343 L C 1.612 178.330 176.870 -0.252 0.000 0.996 343 L CA -0.191 54.422 54.840 -0.377 0.000 0.831 343 L CB 1.904 43.519 42.059 -0.740 0.000 1.232 343 L HN 0.924 nan 8.230 nan 0.000 0.413 344 S N 0.319 115.873 115.700 -0.244 0.000 2.461 344 S HA -0.013 4.433 4.470 -0.041 0.000 0.228 344 S C 0.599 175.236 174.600 0.062 0.000 1.005 344 S CA -0.058 58.010 58.200 -0.219 0.000 0.942 344 S CB -0.209 62.506 63.200 -0.808 0.000 0.776 344 S HN 0.655 nan 8.310 nan 0.000 0.514 345 E N 1.517 121.709 120.200 -0.012 0.000 2.820 345 E HA 0.217 4.543 4.350 -0.041 0.000 0.251 345 E C 1.002 177.635 176.600 0.056 0.000 0.944 345 E CA 0.774 57.190 56.400 0.026 0.000 0.955 345 E CB -0.270 29.405 29.700 -0.043 0.000 0.904 345 E HN 0.666 nan 8.360 nan 0.000 0.513 346 G N 3.040 111.850 108.800 0.016 0.000 2.141 346 G HA2 -0.304 3.631 3.960 -0.041 0.000 0.231 346 G HA3 -0.304 3.631 3.960 -0.041 0.000 0.231 346 G C -0.064 174.843 174.900 0.012 0.000 0.984 346 G CA 0.274 45.365 45.100 -0.016 0.000 0.660 346 G HN 0.639 nan 8.290 nan 0.000 0.525 347 Y N 0.224 120.593 120.300 0.115 0.000 2.480 347 Y HA 0.592 5.117 4.550 -0.041 0.000 0.338 347 Y C 0.785 176.761 175.900 0.126 0.000 1.220 347 Y CA -0.458 57.737 58.100 0.159 0.000 1.430 347 Y CB 0.734 39.360 38.460 0.277 0.000 1.311 347 Y HN -0.010 nan 8.280 nan 0.000 0.575 348 D N 2.435 122.968 120.400 0.221 0.000 2.327 348 D HA 0.076 4.691 4.640 -0.041 0.000 0.205 348 D C 0.208 176.636 176.300 0.214 0.000 0.989 348 D CA 0.607 54.682 54.000 0.126 0.000 0.873 348 D CB 0.254 41.114 40.800 0.100 0.000 0.955 348 D HN 0.776 nan 8.370 nan 0.000 0.515 349 R N -0.078 120.641 120.500 0.365 0.000 2.741 349 R HA 0.558 4.874 4.340 -0.041 0.000 0.276 349 R C -1.235 175.174 176.300 0.182 0.000 1.028 349 R CA -0.891 55.369 56.100 0.266 0.000 0.865 349 R CB 0.799 31.179 30.300 0.135 0.000 1.268 349 R HN -0.048 nan 8.270 nan 0.000 0.475 350 I N -1.413 119.167 120.570 0.016 0.000 2.892 350 I HA 0.706 4.852 4.170 -0.041 0.000 0.306 350 I C -0.883 175.191 176.117 -0.072 0.000 1.078 350 I CA -1.444 59.758 61.300 -0.164 0.000 1.032 350 I CB 2.393 40.145 38.000 -0.414 0.000 1.229 350 I HN 0.495 nan 8.210 nan 0.000 0.435 351 I N 4.080 124.627 120.570 -0.039 0.000 2.500 351 I HA 0.350 4.495 4.170 -0.041 0.000 0.286 351 I C -0.828 175.327 176.117 0.063 0.000 1.063 351 I CA -0.913 60.388 61.300 0.003 0.000 1.062 351 I CB 2.209 40.201 38.000 -0.013 0.000 1.223 351 I HN 0.327 nan 8.210 nan 0.000 0.435 352 V N 6.630 126.548 119.914 0.008 0.000 2.432 352 V HA 0.375 4.470 4.120 -0.041 0.000 0.275 352 V C 0.313 176.450 176.094 0.072 0.000 1.043 352 V CA -0.551 61.763 62.300 0.024 0.000 0.925 352 V CB 1.411 33.178 31.823 -0.093 0.000 0.985 352 V HN 0.650 nan 8.190 nan 0.000 0.466 353 R N 3.674 124.280 120.500 0.176 0.000 2.247 353 R HA 0.610 4.925 4.340 -0.041 0.000 0.329 353 R C 0.374 176.770 176.300 0.160 0.000 1.014 353 R CA 0.731 56.930 56.100 0.166 0.000 0.907 353 R CB 0.640 31.112 30.300 0.288 0.000 1.146 353 R HN 1.098 nan 8.270 nan 0.000 0.499 354 G N 1.275 110.133 108.800 0.097 0.000 2.396 354 G HA2 -0.189 3.747 3.960 -0.041 0.000 0.254 354 G HA3 -0.189 3.747 3.960 -0.041 0.000 0.254 354 G C -1.352 173.577 174.900 0.048 0.000 1.248 354 G CA -0.305 44.857 45.100 0.103 0.000 1.033 354 G HN 0.551 nan 8.290 nan 0.000 0.502 355 S N -0.847 114.887 115.700 0.057 0.000 2.519 355 S HA 0.606 5.052 4.470 -0.041 0.000 0.309 355 S C 1.413 175.936 174.600 -0.128 0.000 1.100 355 S CA -0.306 57.876 58.200 -0.031 0.000 1.059 355 S CB 1.160 64.367 63.200 0.011 0.000 1.008 355 S HN 0.899 nan 8.310 nan 0.000 0.478 356 L N 3.778 124.789 121.223 -0.352 0.000 2.549 356 L HA -0.006 4.309 4.340 -0.041 0.000 0.230 356 L C 2.414 179.207 176.870 -0.129 0.000 1.162 356 L CA 1.041 55.516 54.840 -0.608 0.000 0.834 356 L CB -0.481 41.278 42.059 -0.500 0.000 0.947 356 L HN 0.819 nan 8.230 nan 0.000 0.452 357 A N -1.244 121.573 122.820 -0.006 0.000 2.169 357 A HA 0.030 4.325 4.320 -0.041 0.000 0.212 357 A C 0.991 178.675 177.584 0.167 0.000 1.153 357 A CA 0.479 52.573 52.037 0.095 0.000 0.756 357 A CB 0.021 19.056 19.000 0.058 0.000 0.813 357 A HN 0.338 nan 8.150 nan 0.000 0.471 358 Q N -1.175 118.750 119.800 0.209 0.000 2.416 358 Q HA 0.378 4.693 4.340 -0.041 0.000 0.279 358 Q C -2.808 173.391 176.000 0.332 0.000 1.101 358 Q CA -2.207 53.731 55.803 0.225 0.000 0.830 358 Q CB 0.808 29.640 28.738 0.157 0.000 1.402 358 Q HN -0.023 nan 8.270 nan 0.000 0.445 359 P HA 0.166 nan 4.420 nan 0.000 0.211 359 P C -1.162 176.110 177.300 -0.045 0.000 1.833 359 P CA 0.300 63.491 63.100 0.152 0.000 0.938 359 P CB -0.153 31.657 31.700 0.183 0.000 1.808 360 D N 1.612 121.983 120.400 -0.048 0.000 2.362 360 D HA 0.323 4.939 4.640 -0.041 0.000 0.232 360 D C -1.158 175.155 176.300 0.022 0.000 1.329 360 D CA -0.487 53.459 54.000 -0.091 0.000 0.944 360 D CB 0.185 40.990 40.800 0.008 0.000 1.471 360 D HN 0.003 nan 8.370 nan 0.000 0.533 361 F N -0.423 119.474 119.950 -0.088 0.000 2.807 361 F HA 0.768 5.271 4.527 -0.040 0.000 0.316 361 F C -1.554 174.200 175.800 -0.077 0.000 1.162 361 F CA -0.986 56.971 58.000 -0.072 0.000 0.910 361 F CB 0.990 39.931 39.000 -0.099 0.000 1.314 361 F HN -0.041 nan 8.300 nan 0.000 0.454 362 S N 0.800 116.663 115.700 0.273 0.000 2.521 362 S HA 0.772 5.218 4.470 -0.041 0.000 0.295 362 S C -1.425 173.287 174.600 0.186 0.000 1.098 362 S CA -0.743 57.532 58.200 0.124 0.000 0.999 362 S CB 2.023 65.260 63.200 0.062 0.000 1.034 362 S HN 0.618 nan 8.310 nan 0.000 0.483 363 V N 3.893 123.830 119.914 0.038 0.000 2.378 363 V HA 0.497 4.593 4.120 -0.041 0.000 0.288 363 V C -1.234 174.761 176.094 -0.165 0.000 1.016 363 V CA -0.534 61.743 62.300 -0.039 0.000 0.840 363 V CB 0.630 32.384 31.823 -0.115 0.000 0.994 363 V HN 0.776 nan 8.190 nan 0.000 0.431 364 F N 4.359 124.246 119.950 -0.104 0.000 2.415 364 F HA 0.576 5.080 4.527 -0.040 0.000 0.348 364 F C -0.166 175.563 175.800 -0.118 0.000 1.119 364 F CA -0.653 57.344 58.000 -0.005 0.000 1.069 364 F CB 1.068 40.081 39.000 0.021 0.000 1.124 364 F HN 0.370 nan 8.300 nan 0.000 0.472 365 Y N 4.095 124.462 120.300 0.110 0.000 2.328 365 Y HA 0.605 5.132 4.550 -0.039 0.000 0.337 365 Y C -0.516 175.478 175.900 0.158 0.000 1.008 365 Y CA -0.817 57.300 58.100 0.028 0.000 1.129 365 Y CB 0.936 39.350 38.460 -0.076 0.000 1.185 365 Y HN 0.317 nan 8.280 nan 0.000 0.476 366 L N 2.475 123.881 121.223 0.304 0.000 2.323 366 L HA 0.579 4.895 4.340 -0.041 0.000 0.265 366 L C -0.646 176.378 176.870 0.257 0.000 1.012 366 L CA -0.990 54.003 54.840 0.255 0.000 0.820 366 L CB 2.038 44.201 42.059 0.173 0.000 1.334 366 L HN 0.511 nan 8.230 nan 0.000 0.427 367 Q N 0.463 120.380 119.800 0.195 0.000 2.337 367 Q HA 0.537 4.853 4.340 -0.041 0.000 0.264 367 Q C 0.307 176.373 176.000 0.110 0.000 1.007 367 Q CA 0.322 56.219 55.803 0.156 0.000 0.727 367 Q CB 1.352 30.183 28.738 0.155 0.000 1.256 367 Q HN 0.846 nan 8.270 nan 0.000 0.467 368 G N 3.579 112.433 108.800 0.091 0.000 2.561 368 G HA2 -0.308 3.628 3.960 -0.041 0.000 0.289 368 G HA3 -0.308 3.628 3.960 -0.041 0.000 0.289 368 G C 0.022 174.960 174.900 0.064 0.000 1.169 368 G CA 0.368 45.508 45.100 0.065 0.000 0.980 368 G HN 0.717 nan 8.290 nan 0.000 0.550 369 D N 1.191 121.621 120.400 0.051 0.000 2.424 369 D HA 0.220 4.836 4.640 -0.041 0.000 0.220 369 D C 1.073 177.404 176.300 0.051 0.000 1.150 369 D CA 0.025 54.051 54.000 0.043 0.000 0.831 369 D CB 0.455 41.270 40.800 0.025 0.000 0.981 369 D HN 0.492 nan 8.370 nan 0.000 0.500 370 R N 0.522 121.065 120.500 0.071 0.000 2.474 370 R HA 0.409 4.725 4.340 -0.041 0.000 0.295 370 R C -0.877 175.498 176.300 0.124 0.000 0.980 370 R CA -0.424 55.723 56.100 0.078 0.000 0.934 370 R CB 1.305 31.644 30.300 0.065 0.000 1.101 370 R HN -0.294 nan 8.270 nan 0.000 0.469 371 V N 6.710 126.706 119.914 0.137 0.000 2.385 371 V HA 0.111 4.207 4.120 -0.041 0.000 0.269 371 V C 0.477 176.700 176.094 0.215 0.000 1.043 371 V CA -0.373 62.053 62.300 0.210 0.000 0.906 371 V CB 1.197 33.169 31.823 0.248 0.000 0.995 371 V HN 0.792 nan 8.190 nan 0.000 0.467 372 L N 4.497 125.884 121.223 0.274 0.000 2.168 372 L HA 0.510 4.826 4.340 -0.041 0.000 0.203 372 L C 0.949 178.014 176.870 0.326 0.000 1.078 372 L CA 1.395 56.440 54.840 0.342 0.000 0.780 372 L CB -0.474 41.796 42.059 0.352 0.000 0.939 372 L HN 0.806 nan 8.230 nan 0.000 0.451 373 A N -1.849 121.132 122.820 0.269 0.000 2.599 373 A HA 0.733 5.028 4.320 -0.041 0.000 0.290 373 A C -1.689 176.030 177.584 0.225 0.000 1.101 373 A CA -0.465 51.688 52.037 0.193 0.000 0.674 373 A CB 1.434 20.442 19.000 0.014 0.000 1.277 373 A HN -0.241 nan 8.150 nan 0.000 0.419 374 V N 1.384 121.379 119.914 0.135 0.000 2.668 374 V HA 0.470 4.566 4.120 -0.041 0.000 0.304 374 V C -1.651 174.505 176.094 0.104 0.000 1.071 374 V CA -0.745 61.550 62.300 -0.009 0.000 0.894 374 V CB 1.928 33.573 31.823 -0.297 0.000 1.008 374 V HN 0.831 nan 8.190 nan 0.000 0.425 375 D N 2.796 123.286 120.400 0.150 0.000 2.193 375 D HA 0.651 5.266 4.640 -0.041 0.000 0.244 375 D C 0.174 176.484 176.300 0.016 0.000 1.064 375 D CA 0.042 54.139 54.000 0.161 0.000 0.845 375 D CB 2.063 43.037 40.800 0.291 0.000 1.148 375 D HN 0.787 nan 8.370 nan 0.000 0.464 376 T N -1.637 112.892 114.554 -0.041 0.000 2.893 376 T HA 0.677 5.002 4.350 -0.041 0.000 0.291 376 T C -0.632 173.899 174.700 -0.281 0.000 1.028 376 T CA -0.813 61.193 62.100 -0.156 0.000 0.995 376 T CB 1.313 70.144 68.868 -0.062 0.000 1.051 376 T HN 0.008 nan 8.240 nan 0.000 0.470 377 V N 3.643 123.251 119.914 -0.510 0.000 2.407 377 V HA 0.416 4.512 4.120 -0.041 0.000 0.291 377 V C -0.112 175.758 176.094 -0.373 0.000 1.018 377 V CA -0.986 60.978 62.300 -0.560 0.000 0.842 377 V CB 0.864 31.941 31.823 -1.244 0.000 0.996 377 V HN 1.068 nan 8.190 nan 0.000 0.426 378 N N 3.904 122.486 118.700 -0.197 0.000 2.721 378 N HA -0.188 4.527 4.740 -0.041 0.000 0.249 378 N C 0.205 175.654 175.510 -0.102 0.000 1.072 378 N CA 0.881 53.859 53.050 -0.120 0.000 0.710 378 N CB -0.610 37.821 38.487 -0.093 0.000 0.993 378 N HN 0.753 nan 8.380 nan 0.000 0.547 379 R N -0.741 119.698 120.500 -0.101 0.000 2.629 379 R HA 0.174 4.489 4.340 -0.041 0.000 0.277 379 R C -1.887 174.423 176.300 0.016 0.000 1.637 379 R CA -1.326 54.749 56.100 -0.042 0.000 1.663 379 R CB 1.257 31.533 30.300 -0.041 0.000 1.228 379 R HN 0.008 nan 8.270 nan 0.000 0.632 380 P HA -0.148 nan 4.420 nan 0.000 0.216 380 P C 1.383 178.743 177.300 0.100 0.000 1.150 380 P CA 0.872 64.013 63.100 0.068 0.000 0.837 380 P CB 0.399 32.097 31.700 -0.004 0.000 0.786 381 V N 0.062 119.996 119.914 0.033 0.000 2.323 381 V HA -0.191 3.905 4.120 -0.041 0.000 0.244 381 V C 2.265 178.360 176.094 0.002 0.000 1.041 381 V CA 1.713 64.013 62.300 0.001 0.000 1.025 381 V CB -1.167 30.652 31.823 -0.007 0.000 0.656 381 V HN 0.147 nan 8.190 nan 0.000 0.451 382 E N -0.353 119.869 120.200 0.037 0.000 2.150 382 E HA -0.210 4.116 4.350 -0.041 0.000 0.193 382 E C 2.018 178.635 176.600 0.029 0.000 0.985 382 E CA 1.391 57.821 56.400 0.050 0.000 0.814 382 E CB -0.212 29.540 29.700 0.087 0.000 0.752 382 E HN 0.624 nan 8.360 nan 0.000 0.466 383 F N 2.662 122.559 119.950 -0.089 0.000 2.046 383 F HA -0.241 4.261 4.527 -0.042 0.000 0.297 383 F C 1.974 177.686 175.800 -0.148 0.000 1.123 383 F CA 1.734 59.662 58.000 -0.120 0.000 1.199 383 F CB -0.568 38.356 39.000 -0.127 0.000 0.972 383 F HN -0.077 nan 8.300 nan 0.000 0.474 384 N N 0.128 118.492 118.700 -0.561 0.000 2.149 384 N HA -0.236 4.480 4.740 -0.041 0.000 0.188 384 N C 1.742 176.990 175.510 -0.438 0.000 1.019 384 N CA 1.689 54.333 53.050 -0.677 0.000 0.857 384 N CB -0.182 38.097 38.487 -0.348 0.000 0.997 384 N HN 0.591 nan 8.380 nan 0.000 0.426 385 Q N -0.246 119.407 119.800 -0.245 0.000 2.230 385 Q HA 0.032 4.348 4.340 -0.041 0.000 0.202 385 Q C 1.924 177.852 176.000 -0.121 0.000 0.963 385 Q CA 0.900 56.618 55.803 -0.142 0.000 0.866 385 Q CB 0.105 28.809 28.738 -0.057 0.000 0.931 385 Q HN 0.259 nan 8.270 nan 0.000 0.452 386 S N 0.789 116.399 115.700 -0.149 0.000 2.474 386 S HA -0.069 4.376 4.470 -0.041 0.000 0.235 386 S C 1.505 176.038 174.600 -0.112 0.000 0.997 386 S CA 0.769 58.927 58.200 -0.071 0.000 0.949 386 S CB 0.043 63.200 63.200 -0.073 0.000 0.766 386 S HN 0.286 nan 8.310 nan 0.000 0.517 387 K N 1.399 121.648 120.400 -0.252 0.000 2.057 387 K HA -0.167 4.129 4.320 -0.041 0.000 0.207 387 K C 2.328 178.876 176.600 -0.086 0.000 1.049 387 K CA 1.447 57.614 56.287 -0.199 0.000 0.931 387 K CB -0.182 32.117 32.500 -0.334 0.000 0.714 387 K HN 0.548 nan 8.250 nan 0.000 0.440 388 Q N 0.580 120.327 119.800 -0.088 0.000 2.167 388 Q HA -0.084 4.232 4.340 -0.041 0.000 0.202 388 Q C 2.027 178.020 176.000 -0.012 0.000 0.970 388 Q CA 1.081 56.858 55.803 -0.043 0.000 0.855 388 Q CB -0.351 28.360 28.738 -0.045 0.000 0.911 388 Q HN 0.306 nan 8.270 nan 0.000 0.438 389 I N 0.898 121.470 120.570 0.003 0.000 2.163 389 I HA -0.290 3.856 4.170 -0.041 0.000 0.243 389 I C 2.274 178.412 176.117 0.035 0.000 1.085 389 I CA 1.404 62.726 61.300 0.036 0.000 1.347 389 I CB -0.262 37.791 38.000 0.089 0.000 1.044 389 I HN 0.190 nan 8.210 nan 0.000 0.408 390 I N -0.070 120.525 120.570 0.040 0.000 2.235 390 I HA -0.202 3.943 4.170 -0.041 0.000 0.241 390 I C 2.580 178.703 176.117 0.011 0.000 1.085 390 I CA 1.295 62.618 61.300 0.038 0.000 1.378 390 I CB -0.540 37.515 38.000 0.092 0.000 1.076 390 I HN 0.169 nan 8.210 nan 0.000 0.415 391 T N 0.166 114.733 114.554 0.021 0.000 2.665 391 T HA -0.200 4.125 4.350 -0.041 0.000 0.268 391 T C 1.220 175.921 174.700 0.001 0.000 1.035 391 T CA 1.566 63.677 62.100 0.018 0.000 1.151 391 T CB -0.262 68.618 68.868 0.021 0.000 0.862 391 T HN 0.303 nan 8.240 nan 0.000 0.438 392 D N 1.209 121.607 120.400 -0.003 0.000 2.325 392 D HA 0.018 4.634 4.640 -0.041 0.000 0.225 392 D C 0.323 176.619 176.300 -0.008 0.000 1.096 392 D CA 0.009 54.006 54.000 -0.006 0.000 0.844 392 D CB 0.063 40.859 40.800 -0.006 0.000 0.925 392 D HN 0.387 nan 8.370 nan 0.000 0.513 393 R N 0.541 121.034 120.500 -0.011 0.000 3.184 393 R HA -0.212 4.103 4.340 -0.041 0.000 0.242 393 R C -0.371 175.928 176.300 -0.003 0.000 0.907 393 R CA 0.425 56.517 56.100 -0.013 0.000 0.618 393 R CB -3.077 27.206 30.300 -0.028 0.000 1.016 393 R HN 0.316 nan 8.270 nan 0.000 0.469 394 L N 1.987 123.213 121.223 0.005 0.000 2.416 394 L HA 0.223 4.539 4.340 -0.041 0.000 0.272 394 L C -0.947 175.929 176.870 0.010 0.000 1.161 394 L CA -1.690 53.153 54.840 0.006 0.000 0.845 394 L CB 0.488 42.551 42.059 0.008 0.000 1.119 394 L HN 0.051 nan 8.230 nan 0.000 0.464 395 P HA 0.099 nan 4.420 nan 0.000 0.225 395 P C -0.173 177.127 177.300 -0.001 0.000 1.813 395 P CA -0.111 62.991 63.100 0.004 0.000 1.013 395 P CB 0.368 32.069 31.700 0.001 0.000 1.961 396 V N 2.243 122.158 119.914 0.002 0.000 2.740 396 V HA -0.030 4.066 4.120 -0.041 0.000 0.303 396 V C 1.087 177.163 176.094 -0.029 0.000 1.054 396 V CA 0.196 62.488 62.300 -0.014 0.000 1.106 396 V CB 0.497 32.313 31.823 -0.010 0.000 0.957 396 V HN 0.349 nan 8.190 nan 0.000 0.486 397 E N 7.562 127.736 120.200 -0.044 0.000 2.166 397 E HA 0.171 4.496 4.350 -0.041 0.000 0.279 397 E C -1.941 174.612 176.600 -0.078 0.000 1.095 397 E CA -1.622 54.748 56.400 -0.049 0.000 0.888 397 E CB 1.314 30.987 29.700 -0.045 0.000 1.041 397 E HN 0.341 nan 8.360 nan 0.000 0.414 398 P HA -0.110 nan 4.420 nan 0.000 0.216 398 P C 0.188 177.430 177.300 -0.095 0.000 1.153 398 P CA 0.951 64.000 63.100 -0.084 0.000 0.848 398 P CB 0.244 31.921 31.700 -0.038 0.000 0.787 399 N N -0.969 117.691 118.700 -0.066 0.000 2.609 399 N HA -0.028 4.688 4.740 -0.041 0.000 0.190 399 N C 1.287 176.754 175.510 -0.072 0.000 1.157 399 N CA 0.757 53.772 53.050 -0.059 0.000 0.918 399 N CB -0.371 38.093 38.487 -0.038 0.000 0.978 399 N HN 0.294 nan 8.380 nan 0.000 0.448 400 L N -0.515 120.650 121.223 -0.097 0.000 2.609 400 L HA 0.207 4.523 4.340 -0.041 0.000 0.230 400 L C 1.858 178.639 176.870 -0.149 0.000 1.064 400 L CA 0.035 54.816 54.840 -0.099 0.000 0.873 400 L CB -0.003 42.006 42.059 -0.083 0.000 1.139 400 L HN -0.003 nan 8.230 nan 0.000 0.490 401 L N 0.367 121.443 121.223 -0.244 0.000 2.051 401 L HA -0.222 4.093 4.340 -0.041 0.000 0.214 401 L C 2.459 179.173 176.870 -0.259 0.000 1.076 401 L CA 1.851 56.431 54.840 -0.432 0.000 0.758 401 L CB -1.114 40.501 42.059 -0.740 0.000 0.890 401 L HN 0.386 nan 8.230 nan 0.000 0.433 402 G N -1.552 107.156 108.800 -0.153 0.000 2.511 402 G HA2 -0.175 3.760 3.960 -0.041 0.000 0.217 402 G HA3 -0.175 3.760 3.960 -0.041 0.000 0.217 402 G C 0.526 175.402 174.900 -0.039 0.000 1.133 402 G CA -0.042 45.018 45.100 -0.067 0.000 0.792 402 G HN 0.239 nan 8.290 nan 0.000 0.539 403 D N 0.950 121.320 120.400 -0.050 0.000 2.383 403 D HA 0.101 4.717 4.640 -0.041 0.000 0.245 403 D C 1.192 177.481 176.300 -0.018 0.000 1.263 403 D CA -0.118 53.864 54.000 -0.030 0.000 0.936 403 D CB 0.313 41.093 40.800 -0.034 0.000 1.053 403 D HN 0.328 nan 8.370 nan 0.000 0.507 404 E N 1.036 121.235 120.200 -0.001 0.000 2.409 404 E HA -0.133 4.193 4.350 -0.041 0.000 0.198 404 E C 1.685 178.290 176.600 0.007 0.000 1.024 404 E CA 0.439 56.847 56.400 0.013 0.000 0.861 404 E CB 0.217 29.933 29.700 0.026 0.000 0.788 404 E HN 0.485 nan 8.360 nan 0.000 0.521 405 S N -0.125 115.575 115.700 -0.000 0.000 2.481 405 S HA -0.027 4.418 4.470 -0.041 0.000 0.231 405 S C 0.948 175.546 174.600 -0.004 0.000 0.996 405 S CA 0.017 58.217 58.200 -0.001 0.000 0.942 405 S CB 0.136 63.334 63.200 -0.003 0.000 0.768 405 S HN -0.074 nan 8.310 nan 0.000 0.520 406 V N 3.829 123.738 119.914 -0.008 0.000 2.318 406 V HA 0.409 4.505 4.120 -0.041 0.000 0.271 406 V C -2.482 173.608 176.094 -0.008 0.000 1.030 406 V CA -2.177 60.116 62.300 -0.012 0.000 0.844 406 V CB 0.647 32.457 31.823 -0.022 0.000 1.015 406 V HN 0.178 nan 8.190 nan 0.000 0.460 407 P HA -0.023 nan 4.420 nan 0.000 0.264 407 P C 0.739 178.042 177.300 0.005 0.000 1.179 407 P CA -0.070 63.033 63.100 0.005 0.000 0.763 407 P CB 0.673 32.374 31.700 0.001 0.000 0.806 408 L N 4.198 125.434 121.223 0.021 0.000 2.201 408 L HA -0.145 4.171 4.340 -0.041 0.000 0.212 408 L C 1.924 178.804 176.870 0.016 0.000 1.105 408 L CA 1.867 56.724 54.840 0.030 0.000 0.775 408 L CB -0.686 41.423 42.059 0.083 0.000 0.913 408 L HN 0.280 nan 8.230 nan 0.000 0.440 409 K N -0.430 119.974 120.400 0.008 0.000 2.063 409 K HA -0.191 4.105 4.320 -0.041 0.000 0.208 409 K C 1.869 178.465 176.600 -0.005 0.000 1.048 409 K CA 1.903 58.188 56.287 -0.002 0.000 0.928 409 K CB -0.117 32.379 32.500 -0.007 0.000 0.713 409 K HN 0.525 nan 8.250 nan 0.000 0.442 410 E N 0.666 120.863 120.200 -0.006 0.000 2.077 410 E HA -0.172 4.153 4.350 -0.041 0.000 0.193 410 E C 2.116 178.709 176.600 -0.013 0.000 0.989 410 E CA 1.030 57.424 56.400 -0.010 0.000 0.800 410 E CB -0.228 29.466 29.700 -0.010 0.000 0.746 410 E HN 0.317 nan 8.360 nan 0.000 0.452 411 I N 1.176 121.736 120.570 -0.016 0.000 2.226 411 I HA -0.263 3.883 4.170 -0.041 0.000 0.245 411 I C 2.476 178.583 176.117 -0.017 0.000 1.100 411 I CA 1.093 62.378 61.300 -0.025 0.000 1.374 411 I CB -0.258 37.716 38.000 -0.044 0.000 1.057 411 I HN 0.080 nan 8.210 nan 0.000 0.413 412 I N 0.785 121.351 120.570 -0.007 0.000 2.163 412 I HA -0.251 3.895 4.170 -0.041 0.000 0.240 412 I C 2.848 178.961 176.117 -0.007 0.000 1.081 412 I CA 1.291 62.590 61.300 -0.002 0.000 1.353 412 I CB -0.465 37.537 38.000 0.003 0.000 1.054 412 I HN 0.156 nan 8.210 nan 0.000 0.407 413 A N 0.789 123.603 122.820 -0.009 0.000 1.948 413 A HA -0.243 4.053 4.320 -0.041 0.000 0.220 413 A C 2.489 180.067 177.584 -0.010 0.000 1.177 413 A CA 2.083 54.114 52.037 -0.010 0.000 0.636 413 A CB -0.833 18.161 19.000 -0.010 0.000 0.815 413 A HN 0.474 nan 8.150 nan 0.000 0.449 414 A N -0.489 122.324 122.820 -0.011 0.000 1.930 414 A HA 0.231 4.527 4.320 -0.041 0.000 0.217 414 A C 2.456 180.034 177.584 -0.010 0.000 1.175 414 A CA 1.895 53.925 52.037 -0.011 0.000 0.627 414 A CB -0.820 18.172 19.000 -0.014 0.000 0.815 414 A HN 1.016 nan 8.150 nan 0.000 0.443 415 A N -0.180 122.634 122.820 -0.010 0.000 1.897 415 A HA -0.071 4.225 4.320 -0.041 0.000 0.215 415 A C 2.059 179.640 177.584 -0.006 0.000 1.181 415 A CA 1.654 53.687 52.037 -0.007 0.000 0.620 415 A CB -0.398 18.598 19.000 -0.006 0.000 0.821 415 A HN 0.500 nan 8.150 nan 0.000 0.443 416 K N -0.216 120.180 120.400 -0.006 0.000 2.442 416 K HA 0.017 4.313 4.320 -0.041 0.000 0.198 416 K C 1.396 177.992 176.600 -0.006 0.000 1.044 416 K CA 0.981 57.264 56.287 -0.006 0.000 0.948 416 K CB -0.187 32.309 32.500 -0.008 0.000 0.762 416 K HN 0.392 nan 8.250 nan 0.000 0.472 417 A N 0.258 123.074 122.820 -0.006 0.000 2.288 417 A HA 0.128 4.424 4.320 -0.041 0.000 0.216 417 A C 0.189 177.770 177.584 -0.005 0.000 1.199 417 A CA -0.094 51.940 52.037 -0.006 0.000 0.891 417 A CB 0.402 19.398 19.000 -0.006 0.000 0.923 417 A HN 0.340 nan 8.150 nan 0.000 0.500 418 E N 0.195 120.392 120.200 -0.005 0.000 3.846 418 E HA 0.254 4.580 4.350 -0.041 0.000 0.216 418 E C -0.074 176.524 176.600 -0.004 0.000 1.092 418 E CA -0.351 56.046 56.400 -0.004 0.000 1.370 418 E CB 0.533 30.230 29.700 -0.005 0.000 1.227 418 E HN 0.225 nan 8.360 nan 0.000 0.442 419 L N 0.229 121.450 121.223 -0.003 0.000 2.129 419 L HA -0.144 4.172 4.340 -0.041 0.000 0.212 419 L C 1.152 178.021 176.870 -0.001 0.000 1.087 419 L CA 1.496 56.335 54.840 -0.002 0.000 0.757 419 L CB -0.768 41.290 42.059 -0.002 0.000 0.896 419 L HN 0.088 nan 8.230 nan 0.000 0.434 420 S N 0.000 115.699 115.700 -0.001 0.000 2.498 420 S HA 0.000 4.446 4.470 -0.041 0.000 0.327 420 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 420 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 420 S HN 0.000 nan 8.310 nan 0.000 0.517