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 1h2b_1_B DATA FIRST_RESID 16 DATA SEQUENCE LKAARLHEYN KPLRIEDVDY PRLEGRFDVI VRIAGAGVCH TDLHLVQGMW DATA SEQUENCE HELLQPKLPY TLGHENVGYI EEVAEGVEGL EKGDPVILHP AVTDGTCLAC DATA SEQUENCE RAGEDMHCEN LEFPGLNIDG GFAEFMRTSH RSVIKLPKDI SREKLVEMAP DATA SEQUENCE LADAGITAYR AVKKAARTLY PGAYVAIVGV GGLGHIAVQL LKVMTPATVI DATA SEQUENCE ALDVKEEKLK LAERLGADHV VDARRDPVKQ VMELTRGRGV NVAMDFVGSQ DATA SEQUENCE ATVDYTPYLL GRMGRLIIVG YGGELRFPTI RVISSEVSFE GSLVGNYVEL DATA SEQUENCE HELVTLALQG KVRVEVDIHK LDEINDVLER LEKGEVLGRA VLIP 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 16 L HA 0.000 nan 4.340 nan 0.000 0.249 16 L C 0.000 176.946 176.870 0.126 0.000 1.165 16 L CA 0.000 54.964 54.840 0.206 0.000 0.813 16 L CB 0.000 42.167 42.059 0.180 0.000 0.961 17 K N 2.499 122.957 120.400 0.097 0.000 2.270 17 K HA 0.785 5.105 4.320 -0.000 0.000 0.276 17 K C 0.036 176.679 176.600 0.072 0.000 1.023 17 K CA 0.290 56.617 56.287 0.068 0.000 0.955 17 K CB 2.106 34.632 32.500 0.043 0.000 0.975 17 K HN 0.230 nan 8.250 nan 0.000 0.471 18 A N 0.932 123.794 122.820 0.069 0.000 2.572 18 A HA 0.700 5.020 4.320 -0.000 0.000 0.295 18 A C -1.403 176.225 177.584 0.073 0.000 1.072 18 A CA -0.697 51.389 52.037 0.082 0.000 0.691 18 A CB 1.652 20.702 19.000 0.083 0.000 1.291 18 A HN 0.571 nan 8.150 nan 0.000 0.404 19 A N 1.701 124.580 122.820 0.098 0.000 2.253 19 A HA 0.698 5.018 4.320 -0.000 0.000 0.316 19 A C 0.058 177.688 177.584 0.076 0.000 1.327 19 A CA -0.455 51.621 52.037 0.065 0.000 0.917 19 A CB 0.174 19.176 19.000 0.003 0.000 1.162 19 A HN 0.716 nan 8.150 nan 0.000 0.535 20 R N 2.043 122.569 120.500 0.044 0.000 2.670 20 R HA 0.486 4.826 4.340 -0.000 0.000 0.289 20 R C -1.135 175.138 176.300 -0.044 0.000 0.965 20 R CA -0.781 55.305 56.100 -0.024 0.000 0.899 20 R CB 2.234 32.521 30.300 -0.021 0.000 1.173 20 R HN 0.693 nan 8.270 nan 0.000 0.456 21 L N 3.970 125.051 121.223 -0.238 0.000 2.283 21 L HA 0.205 4.545 4.340 -0.000 0.000 0.287 21 L C 0.536 177.240 176.870 -0.277 0.000 1.073 21 L CA -0.048 54.636 54.840 -0.260 0.000 0.822 21 L CB 0.253 42.042 42.059 -0.449 0.000 1.186 21 L HN 0.734 nan 8.230 nan 0.000 0.436 22 H N 3.407 122.366 119.070 -0.185 0.000 2.506 22 H HA 0.239 4.795 4.556 -0.000 0.000 0.289 22 H C -0.305 174.892 175.328 -0.218 0.000 1.009 22 H CA 0.240 56.196 56.048 -0.153 0.000 1.303 22 H CB 0.985 30.692 29.762 -0.091 0.000 1.453 22 H HN 0.620 nan 8.280 nan 0.000 0.526 23 E N 0.243 120.378 120.200 -0.109 0.000 2.331 23 E HA 0.250 4.600 4.350 -0.000 0.000 0.275 23 E C -1.440 175.041 176.600 -0.199 0.000 0.895 23 E CA -0.568 55.728 56.400 -0.174 0.000 0.753 23 E CB 1.993 31.674 29.700 -0.032 0.000 1.216 23 E HN 0.113 nan 8.360 nan 0.000 0.434 24 Y N 1.626 121.940 120.300 0.024 0.000 2.480 24 Y HA 0.004 4.554 4.550 -0.000 0.000 0.338 24 Y C 1.121 177.043 175.900 0.037 0.000 1.220 24 Y CA 0.016 58.137 58.100 0.034 0.000 1.430 24 Y CB 0.363 38.847 38.460 0.039 0.000 1.311 24 Y HN 0.582 nan 8.280 nan 0.000 0.575 25 N N 0.827 119.656 118.700 0.215 0.000 2.725 25 N HA -0.220 4.519 4.740 -0.000 0.000 0.249 25 N C -0.916 174.638 175.510 0.073 0.000 1.103 25 N CA 0.997 54.121 53.050 0.124 0.000 0.707 25 N CB -0.859 37.697 38.487 0.116 0.000 1.043 25 N HN 0.612 nan 8.380 nan 0.000 0.553 26 K N -0.290 120.142 120.400 0.054 0.000 2.480 26 K HA 0.539 4.859 4.320 -0.000 0.000 0.258 26 K C -2.486 174.118 176.600 0.006 0.000 0.990 26 K CA -1.569 54.730 56.287 0.021 0.000 0.857 26 K CB 1.707 34.212 32.500 0.009 0.000 1.384 26 K HN -0.237 nan 8.250 nan 0.000 0.446 27 P HA 0.028 nan 4.420 nan 0.000 0.267 27 P C -0.715 176.570 177.300 -0.024 0.000 1.200 27 P CA -0.106 62.979 63.100 -0.024 0.000 0.772 27 P CB 0.377 32.057 31.700 -0.034 0.000 0.855 28 L N 2.328 123.532 121.223 -0.031 0.000 2.467 28 L HA 0.153 4.493 4.340 -0.000 0.000 0.270 28 L C 1.116 177.977 176.870 -0.016 0.000 1.205 28 L CA 0.058 54.886 54.840 -0.020 0.000 0.828 28 L CB 0.035 42.074 42.059 -0.034 0.000 1.101 28 L HN 0.287 nan 8.230 nan 0.000 0.479 29 R N 2.287 122.801 120.500 0.024 0.000 2.265 29 R HA 0.469 4.808 4.340 -0.000 0.000 0.319 29 R C -0.780 175.531 176.300 0.019 0.000 1.006 29 R CA -0.304 55.799 56.100 0.005 0.000 0.880 29 R CB 0.851 31.131 30.300 -0.033 0.000 1.077 29 R HN 0.436 nan 8.270 nan 0.000 0.454 30 I N 4.216 124.782 120.570 -0.007 0.000 2.312 30 I HA 0.161 4.331 4.170 -0.000 0.000 0.291 30 I C 0.340 176.464 176.117 0.012 0.000 1.031 30 I CA 0.213 61.513 61.300 0.001 0.000 1.293 30 I CB 0.397 38.385 38.000 -0.019 0.000 1.403 30 I HN 0.681 nan 8.210 nan 0.000 0.484 31 E N 4.813 125.035 120.200 0.035 0.000 2.445 31 E HA 0.380 4.730 4.350 -0.000 0.000 0.279 31 E C -1.761 174.871 176.600 0.054 0.000 1.018 31 E CA -1.028 55.396 56.400 0.040 0.000 0.816 31 E CB 1.409 31.141 29.700 0.053 0.000 1.356 31 E HN 0.249 nan 8.360 nan 0.000 0.462 32 D N 0.893 121.324 120.400 0.052 0.000 2.341 32 D HA 0.361 5.001 4.640 -0.000 0.000 0.245 32 D C 0.130 176.473 176.300 0.071 0.000 1.106 32 D CA -0.020 54.017 54.000 0.063 0.000 0.905 32 D CB 1.926 42.760 40.800 0.056 0.000 1.202 32 D HN 0.412 nan 8.370 nan 0.000 0.426 33 V N -1.571 118.392 119.914 0.080 0.000 3.159 33 V HA 0.438 4.558 4.120 -0.000 0.000 0.308 33 V C -0.600 175.546 176.094 0.087 0.000 1.190 33 V CA -1.135 61.209 62.300 0.074 0.000 1.037 33 V CB 2.238 34.101 31.823 0.067 0.000 1.060 33 V HN 0.189 nan 8.190 nan 0.000 0.437 34 D N 0.748 121.191 120.400 0.073 0.000 2.357 34 D HA 0.264 4.904 4.640 -0.000 0.000 0.242 34 D C -0.413 175.961 176.300 0.122 0.000 1.153 34 D CA 0.214 54.271 54.000 0.094 0.000 0.918 34 D CB 0.572 41.412 40.800 0.067 0.000 1.181 34 D HN 0.772 nan 8.370 nan 0.000 0.435 35 Y N 1.523 121.827 120.300 0.006 0.000 2.702 35 Y HA 0.121 4.671 4.550 -0.000 0.000 0.336 35 Y C -1.911 173.968 175.900 -0.035 0.000 1.235 35 Y CA -1.163 56.921 58.100 -0.026 0.000 1.492 35 Y CB 0.057 38.449 38.460 -0.113 0.000 1.308 35 Y HN 0.224 nan 8.280 nan 0.000 0.589 36 P HA 0.135 nan 4.420 nan 0.000 0.269 36 P C -1.153 175.977 177.300 -0.283 0.000 1.215 36 P CA 0.090 62.963 63.100 -0.378 0.000 0.780 36 P CB 0.482 31.940 31.700 -0.403 0.000 0.898 37 R N 1.719 122.127 120.500 -0.152 0.000 2.202 37 R HA 0.292 4.632 4.340 -0.000 0.000 0.334 37 R C -0.334 175.950 176.300 -0.027 0.000 1.036 37 R CA -0.988 55.082 56.100 -0.051 0.000 0.878 37 R CB 0.317 30.600 30.300 -0.028 0.000 1.067 37 R HN 0.393 nan 8.270 nan 0.000 0.457 38 L N 4.740 125.977 121.223 0.023 0.000 2.407 38 L HA 0.068 4.408 4.340 -0.000 0.000 0.282 38 L C -0.601 176.321 176.870 0.087 0.000 1.110 38 L CA 0.554 55.435 54.840 0.068 0.000 0.863 38 L CB -0.120 41.983 42.059 0.074 0.000 1.207 38 L HN 0.662 nan 8.230 nan 0.000 0.454 39 E N 3.189 123.468 120.200 0.131 0.000 2.380 39 E HA 0.712 5.062 4.350 -0.000 0.000 0.281 39 E C 0.135 176.825 176.600 0.150 0.000 0.999 39 E CA -0.378 56.094 56.400 0.120 0.000 0.800 39 E CB 0.292 30.054 29.700 0.103 0.000 1.228 39 E HN 0.662 nan 8.360 nan 0.000 0.436 40 G N 2.796 111.647 108.800 0.085 0.000 2.651 40 G HA2 -0.477 3.483 3.960 -0.000 0.000 0.315 40 G HA3 -0.477 3.483 3.960 -0.000 0.000 0.315 40 G C 0.956 175.851 174.900 -0.008 0.000 1.258 40 G CA 1.415 46.541 45.100 0.044 0.000 1.002 40 G HN 1.083 nan 8.290 nan 0.000 0.551 41 R N 0.209 120.633 120.500 -0.127 0.000 2.236 41 R HA 0.226 4.566 4.340 -0.000 0.000 0.208 41 R C 0.953 177.023 176.300 -0.383 0.000 1.036 41 R CA 1.027 56.955 56.100 -0.287 0.000 1.001 41 R CB -0.212 29.820 30.300 -0.446 0.000 0.896 41 R HN 0.341 nan 8.270 nan 0.000 0.464 42 F N 3.585 123.537 119.950 0.004 0.000 2.605 42 F HA 0.118 4.645 4.527 -0.000 0.000 0.352 42 F C 0.128 175.939 175.800 0.018 0.000 1.236 42 F CA -0.774 57.227 58.000 0.002 0.000 1.267 42 F CB 0.608 39.601 39.000 -0.012 0.000 1.632 42 F HN 0.167 nan 8.300 nan 0.000 0.639 43 D N -0.208 120.271 120.400 0.131 0.000 2.402 43 D HA 0.150 4.790 4.640 -0.000 0.000 0.216 43 D C -0.101 176.271 176.300 0.121 0.000 1.128 43 D CA 0.222 54.293 54.000 0.119 0.000 0.833 43 D CB 0.126 40.993 40.800 0.111 0.000 0.971 43 D HN 0.125 nan 8.370 nan 0.000 0.503 44 V N 0.765 120.760 119.914 0.134 0.000 2.686 44 V HA 0.397 4.517 4.120 -0.000 0.000 0.306 44 V C -0.475 175.684 176.094 0.108 0.000 1.065 44 V CA -0.839 61.532 62.300 0.118 0.000 0.894 44 V CB 2.352 34.248 31.823 0.121 0.000 1.004 44 V HN 0.029 nan 8.190 nan 0.000 0.424 45 I N 4.218 124.844 120.570 0.093 0.000 2.404 45 I HA 0.571 4.741 4.170 -0.000 0.000 0.293 45 I C -0.637 175.571 176.117 0.152 0.000 0.992 45 I CA -0.866 60.480 61.300 0.077 0.000 1.149 45 I CB 2.114 40.102 38.000 -0.019 0.000 1.315 45 I HN 0.270 nan 8.210 nan 0.000 0.446 46 V N 6.159 126.174 119.914 0.168 0.000 2.513 46 V HA 0.388 4.508 4.120 -0.000 0.000 0.299 46 V C 0.205 176.460 176.094 0.268 0.000 1.035 46 V CA -0.815 61.598 62.300 0.189 0.000 0.889 46 V CB 1.850 33.733 31.823 0.099 0.000 0.988 46 V HN 0.672 nan 8.190 nan 0.000 0.440 47 R N 4.900 125.567 120.500 0.279 0.000 2.242 47 R HA 0.283 4.623 4.340 -0.000 0.000 0.334 47 R C -0.350 175.966 176.300 0.027 0.000 1.071 47 R CA -0.554 55.588 56.100 0.070 0.000 0.922 47 R CB 0.162 30.548 30.300 0.142 0.000 1.023 47 R HN 0.563 nan 8.270 nan 0.000 0.458 48 I N 4.443 124.971 120.570 -0.071 0.000 2.683 48 I HA -0.063 4.107 4.170 -0.000 0.000 0.286 48 I C 1.145 177.256 176.117 -0.011 0.000 1.175 48 I CA 0.611 61.889 61.300 -0.038 0.000 1.429 48 I CB 0.911 38.887 38.000 -0.040 0.000 1.371 48 I HN 0.828 nan 8.210 nan 0.000 0.569 49 A N 5.447 128.257 122.820 -0.016 0.000 2.035 49 A HA 0.484 4.804 4.320 -0.000 0.000 0.208 49 A C 0.973 178.556 177.584 -0.003 0.000 1.206 49 A CA 0.655 52.701 52.037 0.015 0.000 0.773 49 A CB 0.233 19.205 19.000 -0.047 0.000 0.878 49 A HN 0.783 nan 8.150 nan 0.000 0.469 50 G N -1.062 107.724 108.800 -0.023 0.000 2.753 50 G HA2 0.599 4.559 3.960 -0.000 0.000 0.295 50 G HA3 0.599 4.559 3.960 -0.000 0.000 0.295 50 G C -1.066 173.839 174.900 0.009 0.000 1.437 50 G CA 0.316 45.415 45.100 -0.002 0.000 1.094 50 G HN 0.929 nan 8.290 nan 0.000 0.540 51 A N 1.417 124.278 122.820 0.068 0.000 2.363 51 A HA 0.834 5.154 4.320 -0.000 0.000 0.296 51 A C 0.564 178.257 177.584 0.181 0.000 1.237 51 A CA 0.002 52.102 52.037 0.105 0.000 0.773 51 A CB 0.929 20.068 19.000 0.232 0.000 1.153 51 A HN 1.557 nan 8.150 nan 0.000 0.473 52 G N 0.602 109.440 108.800 0.064 0.000 2.544 52 G HA2 0.473 4.433 3.960 -0.000 0.000 0.242 52 G HA3 0.473 4.433 3.960 -0.000 0.000 0.242 52 G C -0.346 174.645 174.900 0.152 0.000 1.247 52 G CA -0.142 45.003 45.100 0.074 0.000 0.840 52 G HN 0.855 nan 8.290 nan 0.000 0.578 53 V N 1.300 121.307 119.914 0.154 0.000 2.370 53 V HA 0.344 4.464 4.120 -0.000 0.000 0.283 53 V C 0.242 176.394 176.094 0.096 0.000 1.023 53 V CA -0.949 61.466 62.300 0.191 0.000 0.857 53 V CB 0.890 32.760 31.823 0.079 0.000 0.985 53 V HN 0.903 nan 8.190 nan 0.000 0.443 54 C N 3.626 122.987 119.300 0.102 0.000 2.397 54 C HA 0.466 4.926 4.460 -0.000 0.000 0.343 54 C C 1.910 176.983 174.990 0.138 0.000 1.188 54 C CA -0.277 58.822 59.018 0.135 0.000 1.992 54 C CB 0.936 28.794 27.740 0.196 0.000 2.358 54 C HN 1.075 nan 8.230 nan 0.000 0.518 55 H N 1.069 120.165 119.070 0.042 0.000 2.457 55 H HA -0.092 4.464 4.556 -0.000 0.000 0.297 55 H C 1.871 177.087 175.328 -0.187 0.000 1.092 55 H CA 2.462 58.449 56.048 -0.101 0.000 1.309 55 H CB 0.438 30.114 29.762 -0.142 0.000 1.382 55 H HN 0.816 nan 8.280 nan 0.000 0.535 56 T N 0.096 114.796 114.554 0.243 0.000 2.849 56 T HA -0.152 4.198 4.350 -0.000 0.000 0.270 56 T C 1.293 176.201 174.700 0.346 0.000 1.066 56 T CA 1.378 63.723 62.100 0.407 0.000 1.130 56 T CB -0.172 68.986 68.868 0.483 0.000 0.864 56 T HN 0.491 nan 8.240 nan 0.000 0.481 57 D N 1.055 121.619 120.400 0.274 0.000 2.178 57 D HA -0.010 4.630 4.640 -0.000 0.000 0.201 57 D C 2.099 178.485 176.300 0.143 0.000 0.980 57 D CA 0.728 54.872 54.000 0.240 0.000 0.842 57 D CB -0.217 40.741 40.800 0.264 0.000 0.948 57 D HN 0.365 nan 8.370 nan 0.000 0.472 58 L N 0.554 121.773 121.223 -0.006 0.000 2.056 58 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 58 L C 2.486 179.428 176.870 0.121 0.000 1.078 58 L CA 0.967 55.777 54.840 -0.050 0.000 0.749 58 L CB -0.554 41.319 42.059 -0.309 0.000 0.901 58 L HN 0.092 nan 8.230 nan 0.000 0.433 59 H N 0.077 119.293 119.070 0.242 0.000 2.387 59 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 59 H C 2.373 177.904 175.328 0.339 0.000 1.099 59 H CA 1.375 57.592 56.048 0.282 0.000 1.315 59 H CB -0.468 29.520 29.762 0.377 0.000 1.380 59 H HN 0.287 nan 8.280 nan 0.000 0.513 60 L N -0.240 121.288 121.223 0.509 0.000 1.994 60 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 60 L C 2.657 179.779 176.870 0.419 0.000 1.071 60 L CA 0.780 55.908 54.840 0.480 0.000 0.745 60 L CB -0.406 41.872 42.059 0.365 0.000 0.892 60 L HN 0.061 nan 8.230 nan 0.000 0.431 61 V N -0.636 119.461 119.914 0.305 0.000 2.407 61 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 61 V C 2.285 178.567 176.094 0.314 0.000 1.055 61 V CA 1.652 64.115 62.300 0.272 0.000 1.049 61 V CB -0.527 31.382 31.823 0.142 0.000 0.662 61 V HN 0.501 nan 8.190 nan 0.000 0.455 62 Q N -0.390 119.554 119.800 0.239 0.000 2.437 62 Q HA 0.076 4.416 4.340 -0.000 0.000 0.210 62 Q C 1.716 177.761 176.000 0.075 0.000 0.972 62 Q CA 0.815 56.719 55.803 0.168 0.000 0.903 62 Q CB 0.045 28.878 28.738 0.159 0.000 0.967 62 Q HN 0.779 nan 8.270 nan 0.000 0.486 63 G N 0.295 109.097 108.800 0.002 0.000 2.141 63 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.242 63 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.242 63 G C 0.549 175.335 174.900 -0.191 0.000 0.982 63 G CA 0.420 45.240 45.100 -0.467 0.000 0.662 63 G HN 0.372 nan 8.290 nan 0.000 0.527 64 M N -1.258 118.327 119.600 -0.025 0.000 2.279 64 M HA 0.070 4.550 4.480 -0.000 0.000 0.264 64 M C 1.850 178.013 176.300 -0.229 0.000 1.062 64 M CA 1.836 57.055 55.300 -0.135 0.000 1.099 64 M CB -0.082 32.427 32.600 -0.152 0.000 1.394 64 M HN 0.490 nan 8.290 nan 0.000 0.426 65 W N -1.978 119.336 121.300 0.024 0.000 3.177 65 W HA 0.042 4.702 4.660 -0.000 0.000 0.309 65 W C 1.960 178.514 176.519 0.059 0.000 1.224 65 W CA -0.226 57.133 57.345 0.024 0.000 1.718 65 W CB -0.196 29.295 29.460 0.051 0.000 1.078 65 W HN 0.309 nan 8.180 nan 0.000 0.618 66 H N 1.444 120.557 119.070 0.072 0.000 2.251 66 H HA -0.249 4.307 4.556 -0.000 0.000 0.294 66 H C 2.012 177.365 175.328 0.042 0.000 1.078 66 H CA 2.508 58.574 56.048 0.030 0.000 1.246 66 H CB -0.578 29.064 29.762 -0.200 0.000 1.358 66 H HN 0.263 nan 8.280 nan 0.000 0.488 67 E N -0.227 119.923 120.200 -0.082 0.000 2.086 67 E HA -0.203 4.147 4.350 -0.000 0.000 0.205 67 E C 2.474 179.053 176.600 -0.036 0.000 1.027 67 E CA 1.941 58.260 56.400 -0.137 0.000 0.830 67 E CB -0.283 29.340 29.700 -0.128 0.000 0.751 67 E HN 0.542 nan 8.360 nan 0.000 0.456 68 L N -0.134 121.112 121.223 0.038 0.000 2.131 68 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 68 L C 2.293 179.234 176.870 0.119 0.000 1.087 68 L CA 0.605 55.496 54.840 0.084 0.000 0.767 68 L CB -0.010 42.127 42.059 0.131 0.000 0.917 68 L HN 0.253 nan 8.230 nan 0.000 0.441 69 L N -1.289 120.033 121.223 0.165 0.000 2.575 69 L HA 0.137 4.477 4.340 -0.000 0.000 0.228 69 L C 1.338 178.261 176.870 0.087 0.000 1.075 69 L CA 0.307 55.209 54.840 0.103 0.000 0.867 69 L CB -0.414 41.689 42.059 0.073 0.000 1.097 69 L HN 0.288 nan 8.230 nan 0.000 0.485 70 Q N 1.007 120.900 119.800 0.154 0.000 2.426 70 Q HA -0.173 4.167 4.340 -0.000 0.000 0.359 70 Q C -2.192 173.889 176.000 0.135 0.000 1.381 70 Q CA 0.760 56.680 55.803 0.196 0.000 1.060 70 Q CB -2.711 26.081 28.738 0.091 0.000 1.253 70 Q HN 0.413 nan 8.270 nan 0.000 0.363 71 P HA 0.403 nan 4.420 nan 0.000 0.277 71 P C -0.466 176.815 177.300 -0.031 0.000 1.240 71 P CA -0.522 62.523 63.100 -0.091 0.000 0.798 71 P CB 1.006 32.490 31.700 -0.360 0.000 0.979 72 K N 2.393 122.743 120.400 -0.082 0.000 2.339 72 K HA 0.264 4.584 4.320 -0.000 0.000 0.286 72 K C -0.370 176.237 176.600 0.011 0.000 1.050 72 K CA -0.390 55.886 56.287 -0.019 0.000 0.956 72 K CB 0.017 32.503 32.500 -0.023 0.000 0.990 72 K HN 0.422 nan 8.250 nan 0.000 0.475 73 L N 6.264 127.507 121.223 0.032 0.000 2.343 73 L HA 0.466 4.806 4.340 -0.000 0.000 0.275 73 L C -1.642 175.193 176.870 -0.058 0.000 1.056 73 L CA -2.193 52.653 54.840 0.011 0.000 0.804 73 L CB 1.036 43.052 42.059 -0.072 0.000 1.203 73 L HN 0.689 nan 8.230 nan 0.000 0.440 74 P HA 0.324 nan 4.420 nan 0.000 0.278 74 P C -1.654 175.629 177.300 -0.028 0.000 1.258 74 P CA -0.228 62.688 63.100 -0.307 0.000 0.811 74 P CB 0.964 32.099 31.700 -0.941 0.000 1.063 75 Y N -3.375 116.805 120.300 -0.199 0.000 2.597 75 Y HA 0.568 5.118 4.550 0.000 0.000 0.340 75 Y C -0.784 175.084 175.900 -0.053 0.000 1.097 75 Y CA -1.106 56.931 58.100 -0.104 0.000 1.037 75 Y CB 0.670 39.092 38.460 -0.064 0.000 1.305 75 Y HN 0.144 nan 8.280 nan 0.000 0.463 76 T N 4.428 119.005 114.554 0.038 0.000 2.817 76 T HA 0.401 4.751 4.350 -0.000 0.000 0.293 76 T C 0.149 174.841 174.700 -0.012 0.000 0.964 76 T CA -0.502 61.597 62.100 -0.002 0.000 1.085 76 T CB 0.355 69.254 68.868 0.051 0.000 0.921 76 T HN 0.492 nan 8.240 nan 0.000 0.502 77 L N 1.776 122.995 121.223 -0.006 0.000 2.488 77 L HA 0.707 5.047 4.340 -0.000 0.000 0.249 77 L C 0.943 177.554 176.870 -0.432 0.000 1.151 77 L CA -0.593 54.227 54.840 -0.033 0.000 0.806 77 L CB 0.552 42.713 42.059 0.170 0.000 1.261 77 L HN 0.923 nan 8.230 nan 0.000 0.484 78 G N 0.585 108.952 108.800 -0.723 0.000 3.306 78 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.672 78 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.672 78 G C -0.426 174.196 174.900 -0.464 0.000 1.212 78 G CA -0.354 43.919 45.100 -1.378 0.000 1.150 78 G HN 0.976 nan 8.290 nan 0.000 0.509 79 H N 0.609 119.514 119.070 -0.276 0.000 2.649 79 H HA 0.435 4.991 4.556 -0.000 0.000 0.258 79 H C 0.038 175.318 175.328 -0.081 0.000 1.165 79 H CA 0.198 56.198 56.048 -0.080 0.000 1.006 79 H CB 1.134 31.017 29.762 0.202 0.000 1.743 79 H HN 0.538 nan 8.280 nan 0.000 0.609 80 E N 1.857 121.885 120.200 -0.287 0.000 2.873 80 E HA 0.209 4.559 4.350 -0.000 0.000 0.232 80 E C -1.198 175.322 176.600 -0.132 0.000 1.123 80 E CA -0.531 55.756 56.400 -0.189 0.000 0.809 80 E CB 0.460 30.029 29.700 -0.218 0.000 1.366 80 E HN 0.257 nan 8.360 nan 0.000 0.400 81 N N 2.009 120.643 118.700 -0.110 0.000 2.284 81 N HA 0.385 5.124 4.740 -0.000 0.000 0.300 81 N C -0.724 174.737 175.510 -0.082 0.000 1.047 81 N CA -0.447 52.549 53.050 -0.090 0.000 0.821 81 N CB 2.273 40.707 38.487 -0.088 0.000 1.337 81 N HN 0.222 nan 8.380 nan 0.000 0.482 82 V N -1.834 118.029 119.914 -0.085 0.000 3.001 82 V HA 1.078 5.197 4.120 -0.000 0.000 0.314 82 V C 0.396 176.401 176.094 -0.148 0.000 1.099 82 V CA -0.559 61.670 62.300 -0.119 0.000 0.989 82 V CB 1.522 33.263 31.823 -0.136 0.000 1.040 82 V HN 0.803 nan 8.190 nan 0.000 0.434 83 G N 0.760 109.420 108.800 -0.233 0.000 2.435 83 G HA2 0.531 4.491 3.960 -0.000 0.000 0.296 83 G HA3 0.531 4.491 3.960 -0.000 0.000 0.296 83 G C -2.390 172.238 174.900 -0.453 0.000 1.240 83 G CA -0.676 44.256 45.100 -0.280 0.000 0.872 83 G HN 0.811 nan 8.290 nan 0.000 0.480 84 Y N -0.008 120.313 120.300 0.034 0.000 2.425 84 Y HA 0.553 5.103 4.550 -0.000 0.000 0.344 84 Y C 0.712 176.661 175.900 0.082 0.000 0.969 84 Y CA -1.126 57.005 58.100 0.051 0.000 1.052 84 Y CB 1.812 40.301 38.460 0.048 0.000 1.215 84 Y HN 0.271 nan 8.280 nan 0.000 0.451 85 I N 2.453 123.156 120.570 0.222 0.000 2.845 85 I HA -0.107 4.063 4.170 -0.000 0.000 0.296 85 I C 1.014 177.259 176.117 0.214 0.000 1.216 85 I CA 0.674 62.082 61.300 0.181 0.000 1.438 85 I CB 0.972 39.055 38.000 0.138 0.000 1.342 85 I HN 0.852 nan 8.210 nan 0.000 0.577 86 E N 5.346 125.680 120.200 0.222 0.000 2.134 86 E HA 0.046 4.396 4.350 -0.000 0.000 0.194 86 E C 0.006 176.701 176.600 0.158 0.000 0.937 86 E CA 0.654 57.198 56.400 0.240 0.000 0.874 86 E CB 0.518 30.437 29.700 0.365 0.000 0.853 86 E HN 0.731 nan 8.360 nan 0.000 0.471 87 E N -1.019 119.265 120.200 0.140 0.000 2.445 87 E HA 0.522 4.872 4.350 -0.000 0.000 0.279 87 E C -1.091 175.564 176.600 0.092 0.000 1.018 87 E CA -0.935 55.526 56.400 0.102 0.000 0.816 87 E CB 2.044 31.800 29.700 0.095 0.000 1.356 87 E HN 0.042 nan 8.360 nan 0.000 0.462 88 V N -2.311 117.646 119.914 0.071 0.000 3.078 88 V HA 0.942 5.061 4.120 -0.000 0.000 0.311 88 V C -0.287 175.835 176.094 0.047 0.000 1.138 88 V CA -0.366 61.971 62.300 0.063 0.000 1.007 88 V CB 1.134 32.988 31.823 0.051 0.000 1.045 88 V HN 1.078 nan 8.190 nan 0.000 0.432 89 A N 2.004 124.851 122.820 0.044 0.000 2.240 89 A HA 0.674 4.994 4.320 -0.000 0.000 0.292 89 A C 0.384 177.972 177.584 0.007 0.000 1.121 89 A CA -0.148 51.908 52.037 0.033 0.000 0.851 89 A CB 0.203 19.230 19.000 0.044 0.000 1.167 89 A HN 1.324 nan 8.150 nan 0.000 0.503 90 E N -0.700 119.502 120.200 0.002 0.000 2.437 90 E HA 0.334 4.684 4.350 -0.000 0.000 0.263 90 E C 0.865 177.441 176.600 -0.040 0.000 1.030 90 E CA 0.165 56.556 56.400 -0.014 0.000 0.934 90 E CB 0.053 29.747 29.700 -0.009 0.000 0.943 90 E HN 1.845 nan 8.360 nan 0.000 0.444 91 G N 1.630 110.398 108.800 -0.054 0.000 2.245 91 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.264 91 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.264 91 G C 0.305 175.110 174.900 -0.158 0.000 0.985 91 G CA 0.175 45.221 45.100 -0.089 0.000 0.625 91 G HN 0.543 nan 8.290 nan 0.000 0.536 92 V N 1.916 121.734 119.914 -0.158 0.000 2.479 92 V HA 0.364 4.484 4.120 -0.000 0.000 0.281 92 V C 0.616 176.628 176.094 -0.137 0.000 1.031 92 V CA 0.300 62.464 62.300 -0.226 0.000 1.038 92 V CB 1.071 32.827 31.823 -0.111 0.000 0.981 92 V HN 0.471 nan 8.190 nan 0.000 0.478 93 E N 3.146 123.254 120.200 -0.153 0.000 2.214 93 E HA 0.587 4.937 4.350 -0.000 0.000 0.274 93 E C 1.033 177.619 176.600 -0.024 0.000 0.977 93 E CA -0.118 56.240 56.400 -0.070 0.000 0.827 93 E CB 1.466 31.125 29.700 -0.067 0.000 1.130 93 E HN 0.879 nan 8.360 nan 0.000 0.394 94 G N 1.789 110.588 108.800 -0.002 0.000 2.155 94 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 94 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 94 G C -0.152 174.769 174.900 0.036 0.000 0.983 94 G CA 0.182 45.294 45.100 0.020 0.000 0.676 94 G HN 0.321 nan 8.290 nan 0.000 0.528 95 L N 0.262 121.506 121.223 0.034 0.000 2.385 95 L HA 0.735 5.075 4.340 -0.000 0.000 0.273 95 L C 0.009 176.909 176.870 0.051 0.000 0.990 95 L CA -0.867 54.004 54.840 0.053 0.000 0.821 95 L CB 1.950 44.049 42.059 0.066 0.000 1.279 95 L HN 0.492 nan 8.230 nan 0.000 0.412 96 E N 1.983 122.219 120.200 0.061 0.000 2.433 96 E HA 0.334 4.684 4.350 -0.000 0.000 0.278 96 E C -1.268 175.379 176.600 0.078 0.000 0.976 96 E CA -1.244 55.191 56.400 0.060 0.000 0.793 96 E CB 2.129 31.855 29.700 0.044 0.000 1.311 96 E HN 0.340 nan 8.360 nan 0.000 0.460 97 K N 0.234 120.680 120.400 0.076 0.000 2.511 97 K HA 0.058 4.378 4.320 -0.000 0.000 0.277 97 K C 0.796 177.449 176.600 0.088 0.000 1.025 97 K CA 1.927 58.269 56.287 0.090 0.000 1.112 97 K CB -0.341 32.202 32.500 0.072 0.000 0.859 97 K HN 0.857 nan 8.250 nan 0.000 0.485 98 G N 3.058 111.932 108.800 0.123 0.000 2.213 98 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.226 98 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.226 98 G C -0.524 174.508 174.900 0.221 0.000 0.992 98 G CA 0.058 45.227 45.100 0.114 0.000 0.632 98 G HN 0.719 nan 8.290 nan 0.000 0.511 99 D N 3.097 123.608 120.400 0.184 0.000 2.417 99 D HA 0.405 5.045 4.640 -0.000 0.000 0.250 99 D C -1.795 174.618 176.300 0.188 0.000 1.166 99 D CA -0.733 53.364 54.000 0.162 0.000 0.881 99 D CB 1.414 42.278 40.800 0.107 0.000 1.164 99 D HN 0.247 nan 8.370 nan 0.000 0.467 100 P HA 0.105 nan 4.420 nan 0.000 0.279 100 P C -0.559 176.701 177.300 -0.067 0.000 1.239 100 P CA -0.414 62.651 63.100 -0.059 0.000 0.789 100 P CB 1.122 32.792 31.700 -0.051 0.000 0.933 101 V N 1.392 121.226 119.914 -0.132 0.000 3.147 101 V HA 0.643 4.763 4.120 -0.000 0.000 0.306 101 V C -0.832 175.205 176.094 -0.095 0.000 1.209 101 V CA -1.173 61.088 62.300 -0.066 0.000 1.023 101 V CB 2.269 34.088 31.823 -0.007 0.000 1.059 101 V HN 0.522 nan 8.190 nan 0.000 0.435 102 I N 2.364 122.897 120.570 -0.063 0.000 2.569 102 I HA 0.644 4.814 4.170 -0.000 0.000 0.296 102 I C -1.278 174.820 176.117 -0.032 0.000 1.028 102 I CA -1.175 60.083 61.300 -0.069 0.000 1.082 102 I CB 1.807 39.754 38.000 -0.089 0.000 1.264 102 I HN 0.725 nan 8.210 nan 0.000 0.429 103 L N 6.639 127.839 121.223 -0.037 0.000 2.287 103 L HA 0.403 4.743 4.340 -0.000 0.000 0.287 103 L C 0.004 176.862 176.870 -0.019 0.000 1.022 103 L CA -0.798 54.039 54.840 -0.004 0.000 0.814 103 L CB 1.035 43.083 42.059 -0.019 0.000 1.217 103 L HN 0.586 nan 8.230 nan 0.000 0.420 104 H N 6.058 125.107 119.070 -0.034 0.000 2.964 104 H HA 0.070 4.626 4.556 0.000 0.000 0.328 104 H C -1.775 173.462 175.328 -0.153 0.000 1.030 104 H CA -1.056 54.959 56.048 -0.054 0.000 1.445 104 H CB 1.770 31.558 29.762 0.044 0.000 1.449 104 H HN 0.387 nan 8.280 nan 0.000 0.581 105 P HA 0.032 nan 4.420 nan 0.000 0.233 105 P C -0.213 176.584 177.300 -0.838 0.000 1.167 105 P CA 0.379 63.084 63.100 -0.659 0.000 0.770 105 P CB 0.285 31.512 31.700 -0.788 0.000 0.837 106 A N 0.180 122.827 122.820 -0.287 0.000 2.309 106 A HA 0.451 4.771 4.320 -0.000 0.000 0.298 106 A C -0.303 177.243 177.584 -0.063 0.000 1.165 106 A CA -0.417 51.519 52.037 -0.167 0.000 0.821 106 A CB 0.791 19.840 19.000 0.082 0.000 1.102 106 A HN -0.080 nan 8.150 nan 0.000 0.500 107 V N 3.322 123.185 119.914 -0.085 0.000 2.328 107 V HA 0.541 4.661 4.120 -0.000 0.000 0.278 107 V C 0.425 176.437 176.094 -0.137 0.000 1.021 107 V CA 0.139 62.370 62.300 -0.115 0.000 0.838 107 V CB 1.025 32.790 31.823 -0.097 0.000 0.999 107 V HN 1.117 nan 8.190 nan 0.000 0.447 108 T N -0.252 114.199 114.554 -0.172 0.000 2.916 108 T HA 0.434 4.784 4.350 -0.000 0.000 0.292 108 T C 0.590 175.182 174.700 -0.180 0.000 1.055 108 T CA -0.345 61.664 62.100 -0.152 0.000 1.009 108 T CB 1.969 70.754 68.868 -0.138 0.000 1.118 108 T HN 0.580 nan 8.240 nan 0.000 0.497 109 D N 0.083 120.401 120.400 -0.138 0.000 2.194 109 D HA 0.174 4.814 4.640 -0.000 0.000 0.204 109 D C 1.824 178.052 176.300 -0.119 0.000 0.964 109 D CA 1.046 54.971 54.000 -0.126 0.000 0.846 109 D CB -0.807 39.940 40.800 -0.088 0.000 0.962 109 D HN 1.273 nan 8.370 nan 0.000 0.490 110 G N -0.584 108.146 108.800 -0.117 0.000 2.184 110 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.264 110 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.264 110 G C 1.136 175.994 174.900 -0.071 0.000 0.975 110 G CA 1.380 46.416 45.100 -0.107 0.000 0.642 110 G HN 0.678 nan 8.290 nan 0.000 0.536 111 T N -2.797 111.722 114.554 -0.058 0.000 3.018 111 T HA 0.284 4.634 4.350 -0.000 0.000 0.246 111 T C 2.038 176.719 174.700 -0.031 0.000 1.026 111 T CA 1.133 63.208 62.100 -0.041 0.000 1.081 111 T CB -0.489 68.357 68.868 -0.037 0.000 0.970 111 T HN 1.564 nan 8.240 nan 0.000 0.475 112 C N 1.622 120.904 119.300 -0.029 0.000 2.705 112 C HA 0.545 5.005 4.460 -0.000 0.000 0.382 112 C C 1.988 176.970 174.990 -0.013 0.000 1.322 112 C CA -0.858 58.150 59.018 -0.017 0.000 2.290 112 C CB -0.823 26.910 27.740 -0.011 0.000 2.650 112 C HN 0.406 nan 8.230 nan 0.000 0.695 113 L N 2.174 123.393 121.223 -0.006 0.000 2.131 113 L HA -0.016 4.324 4.340 -0.000 0.000 0.210 113 L C 2.888 179.759 176.870 0.002 0.000 1.092 113 L CA 2.302 57.140 54.840 -0.004 0.000 0.759 113 L CB -0.961 41.096 42.059 -0.003 0.000 0.903 113 L HN 0.956 nan 8.230 nan 0.000 0.435 114 A N -1.445 121.383 122.820 0.014 0.000 1.877 114 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 114 A C 2.432 180.028 177.584 0.021 0.000 1.186 114 A CA 1.907 53.964 52.037 0.034 0.000 0.620 114 A CB -1.326 17.719 19.000 0.075 0.000 0.822 114 A HN 0.515 nan 8.150 nan 0.000 0.443 115 C N -1.000 118.298 119.300 -0.003 0.000 2.425 115 C HA -0.030 4.430 4.460 -0.000 0.000 0.277 115 C C 2.785 177.755 174.990 -0.033 0.000 1.280 115 C CA 0.929 59.929 59.018 -0.031 0.000 1.744 115 C CB -1.187 26.521 27.740 -0.053 0.000 1.989 115 C HN 0.492 nan 8.230 nan 0.000 0.491 116 R N 0.822 121.308 120.500 -0.024 0.000 2.237 116 R HA 0.033 4.373 4.340 -0.000 0.000 0.219 116 R C 1.904 178.196 176.300 -0.013 0.000 1.080 116 R CA 1.193 57.279 56.100 -0.023 0.000 0.995 116 R CB -0.744 29.544 30.300 -0.019 0.000 0.875 116 R HN 0.571 nan 8.270 nan 0.000 0.462 117 A N -0.879 121.939 122.820 -0.003 0.000 2.267 117 A HA 0.348 4.668 4.320 -0.000 0.000 0.213 117 A C 1.240 178.833 177.584 0.015 0.000 1.192 117 A CA 0.764 52.805 52.037 0.006 0.000 0.851 117 A CB 0.238 19.244 19.000 0.010 0.000 0.881 117 A HN 0.330 nan 8.150 nan 0.000 0.494 118 G N -0.693 108.112 108.800 0.008 0.000 2.144 118 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 118 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 118 G C -0.263 174.661 174.900 0.041 0.000 0.988 118 G CA 0.117 45.226 45.100 0.015 0.000 0.659 118 G HN 0.373 nan 8.290 nan 0.000 0.522 119 E N 1.027 121.261 120.200 0.057 0.000 2.136 119 E HA 0.319 4.669 4.350 -0.000 0.000 0.246 119 E C 0.545 177.193 176.600 0.079 0.000 1.017 119 E CA -0.310 56.158 56.400 0.114 0.000 0.883 119 E CB 0.529 30.346 29.700 0.195 0.000 1.199 119 E HN 0.404 nan 8.360 nan 0.000 0.447 120 D N 1.548 121.958 120.400 0.017 0.000 2.158 120 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 120 D C 1.384 177.675 176.300 -0.016 0.000 0.995 120 D CA 1.142 55.112 54.000 -0.050 0.000 0.846 120 D CB 0.161 40.842 40.800 -0.198 0.000 0.941 120 D HN 0.275 nan 8.370 nan 0.000 0.456 121 M N -0.045 119.538 119.600 -0.028 0.000 2.630 121 M HA -0.033 4.447 4.480 -0.000 0.000 0.254 121 M C 0.633 176.670 176.300 -0.438 0.000 1.092 121 M CA 1.094 56.286 55.300 -0.180 0.000 1.087 121 M CB -0.369 32.100 32.600 -0.218 0.000 1.453 121 M HN 0.204 nan 8.290 nan 0.000 0.509 122 H N -1.965 117.137 119.070 0.053 0.000 2.581 122 H HA 0.167 4.723 4.556 -0.000 0.000 0.275 122 H C 0.222 175.560 175.328 0.018 0.000 1.126 122 H CA -0.449 55.620 56.048 0.034 0.000 1.097 122 H CB 0.253 30.032 29.762 0.029 0.000 1.626 122 H HN 0.291 nan 8.280 nan 0.000 0.565 123 C N 2.278 121.610 119.300 0.054 0.000 2.648 123 C HA 0.028 4.488 4.460 -0.000 0.000 0.419 123 C C 2.069 177.073 174.990 0.023 0.000 1.352 123 C CA -0.127 58.906 59.018 0.024 0.000 1.816 123 C CB 0.403 28.132 27.740 -0.018 0.000 2.598 123 C HN 0.531 nan 8.230 nan 0.000 0.598 124 E N 2.640 122.850 120.200 0.018 0.000 2.118 124 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 124 E C 0.611 177.214 176.600 0.006 0.000 0.992 124 E CA 1.326 57.736 56.400 0.015 0.000 0.804 124 E CB -0.035 29.669 29.700 0.008 0.000 0.741 124 E HN 0.714 nan 8.360 nan 0.000 0.458 125 N N 1.035 119.729 118.700 -0.009 0.000 2.453 125 N HA 0.053 4.793 4.740 -0.000 0.000 0.270 125 N C -0.292 175.209 175.510 -0.017 0.000 1.195 125 N CA -0.166 52.876 53.050 -0.015 0.000 0.902 125 N CB 0.325 38.794 38.487 -0.030 0.000 1.186 125 N HN 0.039 nan 8.380 nan 0.000 0.510 126 L N 1.614 122.837 121.223 -0.001 0.000 2.455 126 L HA 0.123 4.463 4.340 -0.000 0.000 0.272 126 L C 0.384 177.278 176.870 0.039 0.000 1.174 126 L CA 0.543 55.391 54.840 0.014 0.000 0.869 126 L CB -0.002 42.079 42.059 0.036 0.000 1.130 126 L HN 0.150 nan 8.230 nan 0.000 0.474 127 E N 4.540 124.770 120.200 0.050 0.000 2.277 127 E HA 0.361 4.711 4.350 -0.000 0.000 0.266 127 E C -1.592 175.102 176.600 0.155 0.000 0.901 127 E CA -0.566 55.897 56.400 0.105 0.000 0.782 127 E CB 2.439 32.219 29.700 0.134 0.000 1.228 127 E HN 0.506 nan 8.360 nan 0.000 0.424 128 F N 2.430 122.373 119.950 -0.012 0.000 2.949 128 F HA 0.296 4.823 4.527 -0.000 0.000 0.376 128 F C -2.554 173.235 175.800 -0.019 0.000 1.205 128 F CA -2.170 55.809 58.000 -0.036 0.000 1.155 128 F CB 1.545 40.470 39.000 -0.125 0.000 1.495 128 F HN 0.172 nan 8.300 nan 0.000 0.551 129 P HA 0.133 nan 4.420 nan 0.000 0.260 129 P C 0.610 178.031 177.300 0.201 0.000 1.172 129 P CA 1.917 65.089 63.100 0.120 0.000 0.760 129 P CB 0.708 32.433 31.700 0.041 0.000 0.773 130 G N 2.523 111.445 108.800 0.203 0.000 2.268 130 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.240 130 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.240 130 G C 0.639 175.723 174.900 0.306 0.000 1.010 130 G CA -0.020 45.215 45.100 0.225 0.000 0.618 130 G HN 0.470 nan 8.290 nan 0.000 0.516 131 L N 0.897 122.248 121.223 0.213 0.000 2.347 131 L HA 0.228 4.568 4.340 -0.000 0.000 0.196 131 L C 2.139 178.981 176.870 -0.045 0.000 1.072 131 L CA 2.312 57.115 54.840 -0.062 0.000 0.817 131 L CB -0.572 41.150 42.059 -0.562 0.000 1.029 131 L HN 0.623 nan 8.230 nan 0.000 0.478 132 N N -0.062 118.552 118.700 -0.144 0.000 2.166 132 N HA 0.108 4.848 4.740 -0.000 0.000 0.213 132 N C 0.117 175.356 175.510 -0.452 0.000 1.222 132 N CA -0.039 52.790 53.050 -0.368 0.000 0.900 132 N CB 0.797 39.165 38.487 -0.197 0.000 1.055 132 N HN 0.401 nan 8.380 nan 0.000 0.515 133 I N -3.844 116.601 120.570 -0.208 0.000 3.279 133 I HA 0.525 4.695 4.170 -0.000 0.000 0.315 133 I C -1.377 174.795 176.117 0.091 0.000 1.187 133 I CA -1.056 60.183 61.300 -0.102 0.000 0.953 133 I CB 1.388 39.365 38.000 -0.040 0.000 1.279 133 I HN -0.392 nan 8.210 nan 0.000 0.465 134 D N 2.160 122.594 120.400 0.057 0.000 2.488 134 D HA 0.386 5.026 4.640 -0.000 0.000 0.238 134 D C 0.236 176.564 176.300 0.046 0.000 1.138 134 D CA 0.653 54.702 54.000 0.082 0.000 0.873 134 D CB 1.402 42.197 40.800 -0.008 0.000 1.183 134 D HN 0.832 nan 8.370 nan 0.000 0.458 135 G N 0.440 109.268 108.800 0.046 0.000 3.008 135 G HA2 0.474 4.434 3.960 -0.000 0.000 0.181 135 G HA3 0.474 4.434 3.960 -0.000 0.000 0.181 135 G C 0.808 175.664 174.900 -0.074 0.000 1.309 135 G CA -0.196 44.888 45.100 -0.026 0.000 1.009 135 G HN 0.427 nan 8.290 nan 0.000 0.584 136 G N -1.032 107.656 108.800 -0.187 0.000 3.042 136 G HA2 0.183 4.143 3.960 -0.000 0.000 0.212 136 G HA3 0.183 4.143 3.960 -0.000 0.000 0.212 136 G C 0.221 175.102 174.900 -0.032 0.000 1.166 136 G CA -0.435 44.586 45.100 -0.132 0.000 0.767 136 G HN 0.341 nan 8.290 nan 0.000 0.546 137 F N 1.897 121.846 119.950 -0.003 0.000 2.659 137 F HA 0.531 5.058 4.527 0.000 0.000 0.360 137 F C 0.902 176.695 175.800 -0.011 0.000 1.218 137 F CA -0.359 57.633 58.000 -0.014 0.000 1.317 137 F CB 0.109 39.099 39.000 -0.018 0.000 1.697 137 F HN 0.192 nan 8.300 nan 0.000 0.637 138 A N 0.684 123.591 122.820 0.145 0.000 2.566 138 A HA 0.261 4.581 4.320 -0.000 0.000 0.290 138 A C 0.539 178.126 177.584 0.005 0.000 1.071 138 A CA -0.722 51.362 52.037 0.079 0.000 0.658 138 A CB 0.963 20.011 19.000 0.080 0.000 1.285 138 A HN 0.361 nan 8.150 nan 0.000 0.427 139 E N -0.626 119.553 120.200 -0.034 0.000 2.106 139 E HA 0.052 4.402 4.350 -0.000 0.000 0.192 139 E C -0.552 175.733 176.600 -0.524 0.000 0.984 139 E CA 1.144 57.384 56.400 -0.268 0.000 0.806 139 E CB 0.025 29.574 29.700 -0.251 0.000 0.750 139 E HN 0.500 nan 8.360 nan 0.000 0.458 140 F N -0.406 119.574 119.950 0.050 0.000 2.588 140 F HA 0.497 5.024 4.527 0.000 0.000 0.314 140 F C -0.104 175.661 175.800 -0.058 0.000 1.069 140 F CA -0.971 57.031 58.000 0.004 0.000 0.931 140 F CB 2.010 40.991 39.000 -0.032 0.000 1.260 140 F HN -0.172 nan 8.300 nan 0.000 0.465 141 M N 2.961 122.638 119.600 0.129 0.000 2.371 141 M HA 0.429 4.909 4.480 -0.000 0.000 0.287 141 M C -1.316 174.987 176.300 0.006 0.000 1.149 141 M CA -0.675 54.639 55.300 0.023 0.000 0.929 141 M CB 2.397 35.004 32.600 0.013 0.000 1.683 141 M HN 0.822 nan 8.290 nan 0.000 0.470 142 R N 2.231 122.699 120.500 -0.054 0.000 2.459 142 R HA 0.777 5.117 4.340 -0.000 0.000 0.281 142 R C -0.753 175.635 176.300 0.147 0.000 1.050 142 R CA -0.316 55.786 56.100 0.004 0.000 1.055 142 R CB 1.756 31.996 30.300 -0.099 0.000 1.045 142 R HN 0.720 nan 8.270 nan 0.000 0.495 143 T N -0.100 114.608 114.554 0.256 0.000 2.648 143 T HA 0.269 4.619 4.350 -0.000 0.000 0.304 143 T C -1.363 173.436 174.700 0.165 0.000 1.312 143 T CA -0.597 61.660 62.100 0.260 0.000 1.023 143 T CB 1.520 70.458 68.868 0.116 0.000 1.612 143 T HN 0.658 nan 8.240 nan 0.000 0.487 144 S N -0.569 115.134 115.700 0.005 0.000 2.549 144 S HA 0.351 4.821 4.470 -0.000 0.000 0.297 144 S C 1.385 175.934 174.600 -0.085 0.000 1.115 144 S CA -0.175 57.959 58.200 -0.110 0.000 1.059 144 S CB 0.709 63.748 63.200 -0.269 0.000 1.046 144 S HN 0.858 nan 8.310 nan 0.000 0.506 145 H N 4.595 123.648 119.070 -0.028 0.000 2.457 145 H HA -0.004 4.552 4.556 -0.000 0.000 0.297 145 H C 1.380 176.683 175.328 -0.042 0.000 1.092 145 H CA 1.206 57.246 56.048 -0.014 0.000 1.309 145 H CB -0.180 29.570 29.762 -0.019 0.000 1.382 145 H HN 0.626 nan 8.280 nan 0.000 0.535 146 R N 0.609 120.660 120.500 -0.749 0.000 2.237 146 R HA 0.009 4.348 4.340 -0.000 0.000 0.219 146 R C 1.681 177.807 176.300 -0.290 0.000 1.080 146 R CA 1.036 56.794 56.100 -0.570 0.000 0.995 146 R CB 0.206 30.158 30.300 -0.580 0.000 0.875 146 R HN 0.283 nan 8.270 nan 0.000 0.462 147 S N -0.138 115.500 115.700 -0.104 0.000 2.535 147 S HA 0.098 4.568 4.470 -0.000 0.000 0.214 147 S C 0.480 175.210 174.600 0.217 0.000 0.980 147 S CA -0.135 58.119 58.200 0.090 0.000 0.907 147 S CB 0.670 63.895 63.200 0.042 0.000 0.790 147 S HN -0.074 nan 8.310 nan 0.000 0.510 148 V N 2.796 122.821 119.914 0.185 0.000 2.498 148 V HA 0.379 4.499 4.120 -0.000 0.000 0.279 148 V C -0.216 176.031 176.094 0.255 0.000 1.048 148 V CA -0.254 62.154 62.300 0.180 0.000 0.967 148 V CB 1.149 33.053 31.823 0.136 0.000 0.988 148 V HN 0.305 nan 8.190 nan 0.000 0.473 149 I N 4.898 125.550 120.570 0.137 0.000 2.418 149 I HA 0.379 4.549 4.170 -0.000 0.000 0.287 149 I C 0.124 176.271 176.117 0.051 0.000 1.008 149 I CA -0.668 60.688 61.300 0.093 0.000 1.104 149 I CB 1.636 39.611 38.000 -0.041 0.000 1.264 149 I HN 0.518 nan 8.210 nan 0.000 0.438 150 K N 6.462 126.906 120.400 0.074 0.000 2.322 150 K HA 0.462 4.782 4.320 -0.000 0.000 0.283 150 K C -0.675 175.932 176.600 0.011 0.000 1.042 150 K CA -0.244 56.071 56.287 0.046 0.000 0.958 150 K CB 0.986 33.526 32.500 0.066 0.000 0.984 150 K HN 0.441 nan 8.250 nan 0.000 0.473 151 L N 3.981 125.198 121.223 -0.010 0.000 2.365 151 L HA 0.409 4.749 4.340 -0.000 0.000 0.267 151 L C -2.086 174.782 176.870 -0.005 0.000 1.033 151 L CA -2.539 52.284 54.840 -0.029 0.000 0.802 151 L CB 0.864 42.890 42.059 -0.055 0.000 1.267 151 L HN 0.375 nan 8.230 nan 0.000 0.457 152 P HA -0.001 nan 4.420 nan 0.000 0.265 152 P C 0.015 177.330 177.300 0.024 0.000 1.193 152 P CA 0.049 63.153 63.100 0.007 0.000 0.765 152 P CB 0.562 32.261 31.700 -0.003 0.000 0.823 153 K N 3.055 123.476 120.400 0.035 0.000 2.152 153 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 153 K C 1.046 177.680 176.600 0.057 0.000 1.048 153 K CA 1.664 57.983 56.287 0.052 0.000 0.933 153 K CB -0.087 32.440 32.500 0.045 0.000 0.721 153 K HN 0.560 nan 8.250 nan 0.000 0.447 154 D N 0.407 120.830 120.400 0.039 0.000 2.363 154 D HA -0.115 4.525 4.640 -0.000 0.000 0.226 154 D C 0.965 177.288 176.300 0.039 0.000 1.020 154 D CA 0.080 54.101 54.000 0.035 0.000 0.892 154 D CB -0.305 40.508 40.800 0.022 0.000 0.900 154 D HN 0.271 nan 8.370 nan 0.000 0.531 155 I N 2.431 123.026 120.570 0.042 0.000 2.752 155 I HA -0.098 4.072 4.170 -0.000 0.000 0.287 155 I C 0.728 176.879 176.117 0.057 0.000 1.188 155 I CA -0.119 61.201 61.300 0.033 0.000 1.427 155 I CB 0.717 38.724 38.000 0.011 0.000 1.365 155 I HN -0.026 nan 8.210 nan 0.000 0.585 156 S N 6.981 122.705 115.700 0.040 0.000 2.585 156 S HA 0.162 4.632 4.470 -0.000 0.000 0.273 156 S C 1.178 175.820 174.600 0.070 0.000 1.339 156 S CA -0.458 57.772 58.200 0.050 0.000 1.028 156 S CB 1.397 64.614 63.200 0.027 0.000 0.906 156 S HN 0.860 nan 8.310 nan 0.000 0.528 157 R N 0.795 121.354 120.500 0.098 0.000 2.091 157 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 157 R C 1.668 178.000 176.300 0.053 0.000 1.136 157 R CA 2.004 58.178 56.100 0.125 0.000 0.959 157 R CB -0.501 29.881 30.300 0.135 0.000 0.856 157 R HN 0.830 nan 8.270 nan 0.000 0.437 158 E N 0.469 120.687 120.200 0.031 0.000 2.085 158 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 158 E C 1.943 178.541 176.600 -0.002 0.000 0.994 158 E CA 1.652 58.057 56.400 0.009 0.000 0.801 158 E CB 0.015 29.717 29.700 0.003 0.000 0.743 158 E HN 0.304 nan 8.360 nan 0.000 0.453 159 K N -0.099 120.300 120.400 -0.001 0.000 2.097 159 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 159 K C 2.011 178.594 176.600 -0.028 0.000 1.050 159 K CA 0.643 56.922 56.287 -0.014 0.000 0.938 159 K CB -0.167 32.326 32.500 -0.012 0.000 0.718 159 K HN 0.022 nan 8.250 nan 0.000 0.442 160 L N 0.785 121.990 121.223 -0.030 0.000 2.012 160 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 160 L C 1.911 178.739 176.870 -0.070 0.000 1.073 160 L CA 1.613 56.410 54.840 -0.072 0.000 0.748 160 L CB -0.376 41.612 42.059 -0.119 0.000 0.891 160 L HN -0.078 nan 8.230 nan 0.000 0.431 161 V N -0.282 119.606 119.914 -0.043 0.000 2.407 161 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 161 V C 2.486 178.563 176.094 -0.028 0.000 1.055 161 V CA 1.956 64.236 62.300 -0.034 0.000 1.049 161 V CB -0.677 31.137 31.823 -0.015 0.000 0.662 161 V HN 0.511 nan 8.190 nan 0.000 0.455 162 E N -0.534 119.651 120.200 -0.025 0.000 2.265 162 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 162 E C 2.046 178.631 176.600 -0.024 0.000 0.996 162 E CA 1.028 57.417 56.400 -0.018 0.000 0.832 162 E CB -0.121 29.569 29.700 -0.016 0.000 0.756 162 E HN 0.571 nan 8.360 nan 0.000 0.491 163 M N -0.368 119.207 119.600 -0.042 0.000 2.556 163 M HA 0.061 4.541 4.480 -0.000 0.000 0.245 163 M C 2.207 178.473 176.300 -0.056 0.000 1.128 163 M CA 0.124 55.391 55.300 -0.055 0.000 1.069 163 M CB 0.197 32.753 32.600 -0.073 0.000 1.469 163 M HN 0.079 nan 8.290 nan 0.000 0.494 164 A N 1.687 124.479 122.820 -0.047 0.000 1.892 164 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 164 A C -0.469 177.090 177.584 -0.042 0.000 1.188 164 A CA 1.641 53.649 52.037 -0.048 0.000 0.631 164 A CB -1.906 17.075 19.000 -0.032 0.000 0.822 164 A HN 0.300 nan 8.150 nan 0.000 0.447 165 P HA -0.069 nan 4.420 nan 0.000 0.225 165 P C 1.122 178.407 177.300 -0.026 0.000 1.148 165 P CA 0.583 63.678 63.100 -0.008 0.000 0.779 165 P CB -0.136 31.582 31.700 0.030 0.000 0.780 166 L N -1.255 119.939 121.223 -0.049 0.000 2.265 166 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 166 L C 2.272 179.101 176.870 -0.068 0.000 1.117 166 L CA 1.224 56.023 54.840 -0.068 0.000 0.782 166 L CB -1.045 40.956 42.059 -0.097 0.000 0.914 166 L HN -0.002 nan 8.230 nan 0.000 0.441 167 A N -0.868 121.909 122.820 -0.071 0.000 2.119 167 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 167 A C 1.706 179.242 177.584 -0.079 0.000 1.153 167 A CA 2.109 54.090 52.037 -0.092 0.000 0.692 167 A CB -0.206 18.735 19.000 -0.097 0.000 0.799 167 A HN 0.501 nan 8.150 nan 0.000 0.458 168 D N -3.318 117.074 120.400 -0.014 0.000 2.846 168 D HA 0.278 4.918 4.640 -0.000 0.000 0.200 168 D C 1.874 178.237 176.300 0.104 0.000 1.421 168 D CA 0.714 54.757 54.000 0.072 0.000 1.400 168 D CB -0.556 40.337 40.800 0.156 0.000 1.461 168 D HN 0.082 nan 8.370 nan 0.000 0.352 169 A N 0.713 123.584 122.820 0.085 0.000 1.883 169 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 169 A C 2.225 179.837 177.584 0.047 0.000 1.186 169 A CA 2.533 54.621 52.037 0.085 0.000 0.624 169 A CB -1.455 17.583 19.000 0.062 0.000 0.822 169 A HN 0.365 nan 8.150 nan 0.000 0.444 170 G N -0.507 108.298 108.800 0.007 0.000 2.414 170 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.215 170 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.215 170 G C 1.611 176.545 174.900 0.057 0.000 1.188 170 G CA 0.918 46.011 45.100 -0.012 0.000 0.783 170 G HN 0.518 nan 8.290 nan 0.000 0.537 171 I N 0.818 121.418 120.570 0.051 0.000 2.286 171 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 171 I C 2.682 178.912 176.117 0.188 0.000 1.115 171 I CA 1.742 63.107 61.300 0.108 0.000 1.392 171 I CB -0.135 37.887 38.000 0.038 0.000 1.065 171 I HN 0.145 nan 8.210 nan 0.000 0.418 172 T N 1.231 115.888 114.554 0.171 0.000 2.708 172 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 172 T C 1.969 176.837 174.700 0.280 0.000 1.037 172 T CA 1.403 63.636 62.100 0.221 0.000 1.146 172 T CB -0.411 68.603 68.868 0.244 0.000 0.865 172 T HN 0.558 nan 8.240 nan 0.000 0.435 173 A N 0.323 123.297 122.820 0.257 0.000 1.933 173 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 173 A C 2.091 179.818 177.584 0.238 0.000 1.175 173 A CA 1.493 53.683 52.037 0.254 0.000 0.628 173 A CB -1.003 17.970 19.000 -0.045 0.000 0.814 173 A HN 0.637 nan 8.150 nan 0.000 0.444 174 Y N -0.020 120.329 120.300 0.081 0.000 2.163 174 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 174 Y C 2.609 178.561 175.900 0.085 0.000 1.136 174 Y CA 2.081 60.218 58.100 0.062 0.000 1.147 174 Y CB -0.188 38.291 38.460 0.031 0.000 0.987 174 Y HN 0.292 nan 8.280 nan 0.000 0.509 175 R N 0.295 120.858 120.500 0.105 0.000 2.081 175 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 175 R C 2.298 178.600 176.300 0.003 0.000 1.131 175 R CA 1.328 57.441 56.100 0.021 0.000 0.960 175 R CB -0.534 29.837 30.300 0.119 0.000 0.856 175 R HN 0.446 nan 8.270 nan 0.000 0.436 176 A N 0.104 122.974 122.820 0.084 0.000 1.930 176 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 176 A C 2.221 179.836 177.584 0.051 0.000 1.175 176 A CA 1.447 53.529 52.037 0.076 0.000 0.627 176 A CB -0.401 18.681 19.000 0.137 0.000 0.815 176 A HN 0.233 nan 8.150 nan 0.000 0.443 177 V N -0.054 119.891 119.914 0.052 0.000 2.427 177 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 177 V C 2.422 178.464 176.094 -0.087 0.000 1.051 177 V CA 2.205 64.508 62.300 0.005 0.000 1.048 177 V CB -0.610 31.221 31.823 0.014 0.000 0.666 177 V HN 0.533 nan 8.190 nan 0.000 0.456 178 K N 0.058 120.337 120.400 -0.201 0.000 2.032 178 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 178 K C 2.260 178.811 176.600 -0.082 0.000 1.048 178 K CA 1.699 57.872 56.287 -0.189 0.000 0.927 178 K CB -0.201 32.143 32.500 -0.259 0.000 0.712 178 K HN 0.422 nan 8.250 nan 0.000 0.441 179 K N 0.121 120.491 120.400 -0.051 0.000 2.032 179 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 179 K C 2.208 178.800 176.600 -0.014 0.000 1.048 179 K CA 1.387 57.661 56.287 -0.021 0.000 0.927 179 K CB -0.200 32.294 32.500 -0.009 0.000 0.712 179 K HN 0.146 nan 8.250 nan 0.000 0.441 180 A N 1.587 124.401 122.820 -0.009 0.000 1.908 180 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 180 A C 2.386 179.969 177.584 -0.002 0.000 1.181 180 A CA 1.950 53.988 52.037 0.002 0.000 0.627 180 A CB -0.771 18.241 19.000 0.020 0.000 0.818 180 A HN 0.358 nan 8.150 nan 0.000 0.445 181 A N -0.375 122.437 122.820 -0.013 0.000 2.019 181 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 181 A C 2.123 179.712 177.584 0.008 0.000 1.164 181 A CA 1.518 53.550 52.037 -0.009 0.000 0.644 181 A CB -0.464 18.523 19.000 -0.022 0.000 0.805 181 A HN 0.566 nan 8.150 nan 0.000 0.449 182 R N -0.608 119.896 120.500 0.006 0.000 2.193 182 R HA -0.083 4.257 4.340 -0.000 0.000 0.229 182 R C 1.303 177.627 176.300 0.040 0.000 1.110 182 R CA 1.628 57.738 56.100 0.017 0.000 0.988 182 R CB -0.242 30.063 30.300 0.008 0.000 0.871 182 R HN 0.696 nan 8.270 nan 0.000 0.458 183 T N -3.399 111.185 114.554 0.049 0.000 3.231 183 T HA 0.344 4.694 4.350 -0.000 0.000 0.292 183 T C 0.270 175.045 174.700 0.126 0.000 1.001 183 T CA -0.417 61.740 62.100 0.095 0.000 0.920 183 T CB 0.207 69.122 68.868 0.078 0.000 1.140 183 T HN -0.101 nan 8.240 nan 0.000 0.525 184 L N 2.356 123.613 121.223 0.056 0.000 2.360 184 L HA 0.746 5.086 4.340 -0.000 0.000 0.271 184 L C -0.485 176.408 176.870 0.040 0.000 1.057 184 L CA -1.502 53.297 54.840 -0.069 0.000 0.803 184 L CB 1.230 43.239 42.059 -0.083 0.000 1.207 184 L HN 0.460 nan 8.230 nan 0.000 0.445 185 Y N 0.216 120.509 120.300 -0.012 0.000 2.689 185 Y HA 0.546 5.096 4.550 -0.000 0.000 0.333 185 Y C -2.961 172.919 175.900 -0.034 0.000 1.208 185 Y CA -3.230 54.859 58.100 -0.017 0.000 1.055 185 Y CB 0.101 38.554 38.460 -0.012 0.000 1.304 185 Y HN 0.270 nan 8.280 nan 0.000 0.455 186 P HA 0.272 nan 4.420 nan 0.000 0.263 186 P C 0.770 178.119 177.300 0.081 0.000 1.195 186 P CA 2.186 65.324 63.100 0.062 0.000 0.762 186 P CB 0.717 32.459 31.700 0.071 0.000 0.799 187 G N 2.083 110.819 108.800 -0.107 0.000 2.213 187 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.236 187 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.236 187 G C 0.438 175.107 174.900 -0.385 0.000 0.991 187 G CA -0.038 44.968 45.100 -0.156 0.000 0.629 187 G HN 0.836 nan 8.290 nan 0.000 0.517 188 A N -0.316 122.124 122.820 -0.633 0.000 2.386 188 A HA 0.703 5.023 4.320 -0.000 0.000 0.248 188 A C -0.312 176.966 177.584 -0.508 0.000 1.082 188 A CA 0.082 51.674 52.037 -0.741 0.000 0.789 188 A CB 0.334 18.647 19.000 -1.145 0.000 1.025 188 A HN 0.736 nan 8.150 nan 0.000 0.490 189 Y N -0.270 119.938 120.300 -0.154 0.000 2.409 189 Y HA 0.517 5.067 4.550 -0.000 0.000 0.339 189 Y C 0.162 176.032 175.900 -0.050 0.000 1.033 189 Y CA -0.526 57.538 58.100 -0.062 0.000 1.094 189 Y CB 2.100 40.549 38.460 -0.017 0.000 1.210 189 Y HN 0.486 nan 8.280 nan 0.000 0.456 190 V N 2.992 122.992 119.914 0.144 0.000 2.487 190 V HA 0.857 4.977 4.120 -0.000 0.000 0.298 190 V C -0.917 175.257 176.094 0.133 0.000 1.028 190 V CA -0.672 61.690 62.300 0.104 0.000 0.860 190 V CB 1.156 33.015 31.823 0.059 0.000 0.991 190 V HN 0.873 nan 8.190 nan 0.000 0.427 191 A N 7.901 130.794 122.820 0.121 0.000 2.260 191 A HA 0.695 5.015 4.320 -0.000 0.000 0.308 191 A C -0.405 177.265 177.584 0.142 0.000 1.254 191 A CA -0.467 51.646 52.037 0.128 0.000 0.874 191 A CB 0.629 19.699 19.000 0.118 0.000 1.153 191 A HN 0.887 nan 8.150 nan 0.000 0.527 192 I N 4.788 125.456 120.570 0.163 0.000 2.330 192 I HA 0.429 4.599 4.170 -0.000 0.000 0.289 192 I C -1.061 175.188 176.117 0.219 0.000 1.001 192 I CA -0.426 61.008 61.300 0.224 0.000 1.193 192 I CB 1.190 39.306 38.000 0.192 0.000 1.345 192 I HN 0.276 nan 8.210 nan 0.000 0.461 193 V N 7.146 127.210 119.914 0.250 0.000 2.347 193 V HA 0.745 4.865 4.120 -0.000 0.000 0.280 193 V C 0.404 176.631 176.094 0.221 0.000 1.021 193 V CA -0.203 62.217 62.300 0.201 0.000 0.847 193 V CB 0.825 32.726 31.823 0.130 0.000 0.990 193 V HN 1.029 nan 8.190 nan 0.000 0.444 194 G N 3.714 112.621 108.800 0.179 0.000 3.055 194 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.654 194 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.654 194 G C -0.668 174.307 174.900 0.125 0.000 1.134 194 G CA -0.506 44.686 45.100 0.154 0.000 1.049 194 G HN 0.782 nan 8.290 nan 0.000 0.458 195 V N 3.065 123.034 119.914 0.092 0.000 2.525 195 V HA 0.573 4.693 4.120 -0.000 0.000 0.326 195 V C 1.521 177.662 176.094 0.078 0.000 1.477 195 V CA 0.735 63.078 62.300 0.072 0.000 1.579 195 V CB -0.104 31.760 31.823 0.068 0.000 1.489 195 V HN 1.091 nan 8.190 nan 0.000 0.541 196 G N 0.815 109.668 108.800 0.087 0.000 2.695 196 G HA2 0.486 4.446 3.960 -0.000 0.000 0.213 196 G HA3 0.486 4.446 3.960 -0.000 0.000 0.213 196 G C 1.158 176.165 174.900 0.179 0.000 1.406 196 G CA 0.191 45.352 45.100 0.103 0.000 1.049 196 G HN 0.433 nan 8.290 nan 0.000 0.573 197 G N -0.605 108.293 108.800 0.163 0.000 2.421 197 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.216 197 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.216 197 G C 1.711 176.711 174.900 0.167 0.000 1.171 197 G CA 1.016 46.248 45.100 0.220 0.000 0.775 197 G HN 0.277 nan 8.290 nan 0.000 0.543 198 L N 1.112 122.374 121.223 0.065 0.000 2.044 198 L HA 0.203 4.543 4.340 -0.000 0.000 0.205 198 L C 3.122 179.736 176.870 -0.427 0.000 1.075 198 L CA 1.672 56.452 54.840 -0.101 0.000 0.747 198 L CB -0.929 41.173 42.059 0.072 0.000 0.903 198 L HN 0.236 nan 8.230 nan 0.000 0.435 199 G N -0.906 107.673 108.800 -0.369 0.000 2.422 199 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 199 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 199 G C 1.542 176.281 174.900 -0.268 0.000 1.146 199 G CA 1.043 45.845 45.100 -0.497 0.000 0.769 199 G HN 0.627 nan 8.290 nan 0.000 0.547 200 H N 0.496 119.465 119.070 -0.168 0.000 2.457 200 H HA 0.103 4.659 4.556 -0.000 0.000 0.294 200 H C 2.307 177.570 175.328 -0.108 0.000 1.064 200 H CA 0.983 56.969 56.048 -0.102 0.000 1.330 200 H CB -0.340 29.389 29.762 -0.055 0.000 1.395 200 H HN 0.407 nan 8.280 nan 0.000 0.541 201 I N 1.326 121.443 120.570 -0.755 0.000 2.286 201 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 201 I C 3.051 178.989 176.117 -0.298 0.000 1.104 201 I CA 0.926 61.911 61.300 -0.524 0.000 1.397 201 I CB -0.424 37.313 38.000 -0.438 0.000 1.072 201 I HN 0.303 nan 8.210 nan 0.000 0.417 202 A N 0.670 123.266 122.820 -0.374 0.000 1.940 202 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 202 A C 2.450 179.959 177.584 -0.125 0.000 1.176 202 A CA 1.614 53.485 52.037 -0.277 0.000 0.631 202 A CB -0.934 17.708 19.000 -0.597 0.000 0.814 202 A HN 0.241 nan 8.150 nan 0.000 0.446 203 V N 0.015 119.856 119.914 -0.121 0.000 2.287 203 V HA -0.368 3.752 4.120 -0.000 0.000 0.248 203 V C 2.673 178.750 176.094 -0.028 0.000 1.053 203 V CA 2.430 64.708 62.300 -0.037 0.000 1.027 203 V CB -0.974 30.843 31.823 -0.010 0.000 0.646 203 V HN 0.679 nan 8.190 nan 0.000 0.447 204 Q N -0.519 119.250 119.800 -0.050 0.000 2.084 204 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 204 Q C 2.296 178.288 176.000 -0.013 0.000 0.978 204 Q CA 1.554 57.338 55.803 -0.032 0.000 0.844 204 Q CB -0.265 28.443 28.738 -0.050 0.000 0.898 204 Q HN 0.549 nan 8.270 nan 0.000 0.426 205 L N 0.262 121.477 121.223 -0.012 0.000 2.093 205 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 205 L C 2.263 179.151 176.870 0.031 0.000 1.085 205 L CA 0.743 55.603 54.840 0.034 0.000 0.755 205 L CB -0.369 41.733 42.059 0.072 0.000 0.904 205 L HN 0.250 nan 8.230 nan 0.000 0.435 206 L N -0.394 120.841 121.223 0.020 0.000 2.083 206 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 206 L C 2.655 179.533 176.870 0.012 0.000 1.083 206 L CA 1.057 55.910 54.840 0.022 0.000 0.752 206 L CB -0.463 41.616 42.059 0.033 0.000 0.899 206 L HN 0.199 nan 8.230 nan 0.000 0.433 207 K N -0.403 120.003 120.400 0.009 0.000 2.155 207 K HA -0.024 4.296 4.320 -0.000 0.000 0.203 207 K C 2.059 178.664 176.600 0.008 0.000 1.052 207 K CA 0.904 57.193 56.287 0.004 0.000 0.948 207 K CB -0.317 32.183 32.500 0.001 0.000 0.728 207 K HN 0.183 nan 8.250 nan 0.000 0.448 208 V N 0.982 120.906 119.914 0.017 0.000 2.488 208 V HA -0.089 4.031 4.120 -0.000 0.000 0.246 208 V C 2.040 178.154 176.094 0.032 0.000 1.046 208 V CA 1.199 63.514 62.300 0.025 0.000 1.053 208 V CB -0.214 31.631 31.823 0.036 0.000 0.679 208 V HN 0.232 nan 8.190 nan 0.000 0.458 209 M N -0.373 119.246 119.600 0.032 0.000 2.414 209 M HA 0.208 4.688 4.480 -0.000 0.000 0.251 209 M C 0.804 177.112 176.300 0.012 0.000 1.116 209 M CA 0.546 55.864 55.300 0.030 0.000 1.056 209 M CB 0.210 32.825 32.600 0.025 0.000 1.388 209 M HN 0.580 nan 8.290 nan 0.000 0.487 210 T N -1.795 112.763 114.554 0.006 0.000 2.883 210 T HA 0.566 4.916 4.350 -0.000 0.000 0.296 210 T C -2.592 172.103 174.700 -0.010 0.000 1.117 210 T CA -1.129 60.969 62.100 -0.003 0.000 1.006 210 T CB 2.918 71.777 68.868 -0.015 0.000 1.191 210 T HN -0.080 nan 8.240 nan 0.000 0.508 211 P HA 0.379 nan 4.420 nan 0.000 0.258 211 P C 0.307 177.568 177.300 -0.065 0.000 1.416 211 P CA -0.211 62.873 63.100 -0.026 0.000 0.927 211 P CB -0.258 31.438 31.700 -0.006 0.000 1.444 212 A N 0.264 123.033 122.820 -0.084 0.000 2.366 212 A HA 0.405 4.725 4.320 -0.000 0.000 0.249 212 A C 0.334 177.854 177.584 -0.107 0.000 1.084 212 A CA 0.148 52.102 52.037 -0.139 0.000 0.794 212 A CB -0.305 18.618 19.000 -0.129 0.000 1.034 212 A HN 0.089 nan 8.150 nan 0.000 0.491 213 T N 1.509 115.962 114.554 -0.168 0.000 2.779 213 T HA 0.390 4.739 4.350 -0.000 0.000 0.296 213 T C -0.104 174.628 174.700 0.053 0.000 0.938 213 T CA 0.007 62.057 62.100 -0.084 0.000 1.119 213 T CB 0.284 69.016 68.868 -0.227 0.000 0.891 213 T HN 0.382 nan 8.240 nan 0.000 0.526 214 V N 6.068 126.031 119.914 0.082 0.000 2.350 214 V HA 0.405 4.525 4.120 -0.000 0.000 0.276 214 V C 0.138 176.328 176.094 0.160 0.000 1.028 214 V CA -0.662 61.700 62.300 0.103 0.000 0.860 214 V CB 0.880 32.738 31.823 0.059 0.000 0.990 214 V HN 0.766 nan 8.190 nan 0.000 0.453 215 I N 4.640 125.319 120.570 0.183 0.000 2.355 215 I HA 0.662 4.832 4.170 -0.000 0.000 0.288 215 I C 0.393 176.594 176.117 0.140 0.000 0.999 215 I CA -0.330 61.081 61.300 0.186 0.000 1.163 215 I CB 1.597 39.696 38.000 0.166 0.000 1.316 215 I HN 0.647 nan 8.210 nan 0.000 0.454 216 A N 7.371 130.265 122.820 0.123 0.000 2.317 216 A HA 0.842 5.162 4.320 -0.000 0.000 0.327 216 A C -0.957 176.691 177.584 0.107 0.000 1.178 216 A CA -0.418 51.685 52.037 0.110 0.000 0.817 216 A CB 0.866 19.918 19.000 0.087 0.000 1.189 216 A HN 0.562 nan 8.150 nan 0.000 0.489 217 L N 2.255 123.551 121.223 0.122 0.000 2.346 217 L HA 0.659 4.999 4.340 -0.000 0.000 0.276 217 L C 0.049 176.991 176.870 0.119 0.000 1.006 217 L CA 0.182 55.094 54.840 0.120 0.000 0.817 217 L CB 1.748 43.909 42.059 0.170 0.000 1.272 217 L HN 0.866 nan 8.230 nan 0.000 0.421 218 D N 0.312 120.769 120.400 0.094 0.000 2.768 218 D HA 0.417 5.057 4.640 -0.000 0.000 0.327 218 D C -0.498 175.843 176.300 0.068 0.000 1.302 218 D CA -0.169 53.884 54.000 0.088 0.000 0.897 218 D CB 2.444 43.287 40.800 0.072 0.000 1.420 218 D HN 0.247 nan 8.370 nan 0.000 0.494 219 V N -1.694 118.257 119.914 0.061 0.000 3.346 219 V HA 0.499 4.619 4.120 -0.000 0.000 0.309 219 V C -0.010 176.104 176.094 0.034 0.000 1.457 219 V CA -0.110 62.218 62.300 0.046 0.000 1.069 219 V CB 0.341 32.197 31.823 0.054 0.000 0.944 219 V HN 0.173 nan 8.190 nan 0.000 0.449 220 K N 1.046 121.466 120.400 0.033 0.000 2.397 220 K HA 0.427 4.747 4.320 -0.000 0.000 0.253 220 K C 0.420 177.032 176.600 0.020 0.000 0.932 220 K CA -0.463 55.838 56.287 0.024 0.000 0.795 220 K CB 3.065 35.579 32.500 0.023 0.000 1.159 220 K HN 0.030 nan 8.250 nan 0.000 0.424 221 E N 2.724 122.933 120.200 0.015 0.000 2.085 221 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 221 E C 1.441 178.048 176.600 0.011 0.000 0.994 221 E CA 1.920 58.328 56.400 0.013 0.000 0.801 221 E CB 0.265 29.971 29.700 0.010 0.000 0.743 221 E HN 0.617 nan 8.360 nan 0.000 0.453 222 E N 0.746 120.950 120.200 0.007 0.000 2.204 222 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 222 E C 1.687 178.287 176.600 0.001 0.000 0.989 222 E CA 1.142 57.543 56.400 0.001 0.000 0.824 222 E CB -0.282 29.416 29.700 -0.004 0.000 0.756 222 E HN 0.280 nan 8.360 nan 0.000 0.477 223 K N 0.500 120.905 120.400 0.008 0.000 2.167 223 K HA 0.111 4.431 4.320 -0.000 0.000 0.203 223 K C 2.407 179.021 176.600 0.024 0.000 1.052 223 K CA 0.667 56.962 56.287 0.013 0.000 0.956 223 K CB -0.010 32.503 32.500 0.023 0.000 0.735 223 K HN 0.098 nan 8.250 nan 0.000 0.451 224 L N 0.932 122.171 121.223 0.027 0.000 2.056 224 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 224 L C 2.106 178.990 176.870 0.025 0.000 1.078 224 L CA 1.340 56.199 54.840 0.031 0.000 0.749 224 L CB -0.376 41.702 42.059 0.032 0.000 0.901 224 L HN 0.079 nan 8.230 nan 0.000 0.433 225 K N 0.052 120.462 120.400 0.016 0.000 2.097 225 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 225 K C 2.028 178.634 176.600 0.011 0.000 1.049 225 K CA 1.168 57.462 56.287 0.011 0.000 0.933 225 K CB -0.295 32.209 32.500 0.006 0.000 0.717 225 K HN 0.068 nan 8.250 nan 0.000 0.442 226 L N 1.149 122.377 121.223 0.009 0.000 2.012 226 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 226 L C 2.204 179.090 176.870 0.027 0.000 1.073 226 L CA 1.933 56.779 54.840 0.009 0.000 0.748 226 L CB -0.718 41.336 42.059 -0.009 0.000 0.891 226 L HN 0.138 nan 8.230 nan 0.000 0.431 227 A N -0.787 122.054 122.820 0.033 0.000 1.908 227 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 227 A C 2.148 179.749 177.584 0.027 0.000 1.181 227 A CA 1.881 53.941 52.037 0.039 0.000 0.627 227 A CB -0.705 18.323 19.000 0.047 0.000 0.818 227 A HN 0.638 nan 8.150 nan 0.000 0.445 228 E N -0.442 119.771 120.200 0.021 0.000 2.058 228 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 228 E C 2.278 178.882 176.600 0.005 0.000 0.997 228 E CA 1.408 57.813 56.400 0.009 0.000 0.801 228 E CB -0.225 29.480 29.700 0.008 0.000 0.746 228 E HN 0.567 nan 8.360 nan 0.000 0.450 229 R N 0.294 120.800 120.500 0.009 0.000 2.152 229 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 229 R C 2.100 178.407 176.300 0.011 0.000 1.117 229 R CA 0.751 56.855 56.100 0.008 0.000 0.981 229 R CB -0.161 30.143 30.300 0.008 0.000 0.870 229 R HN 0.208 nan 8.270 nan 0.000 0.451 230 L N -0.593 120.641 121.223 0.019 0.000 2.592 230 L HA 0.199 4.539 4.340 -0.000 0.000 0.227 230 L C 1.002 177.878 176.870 0.009 0.000 1.127 230 L CA 0.374 55.226 54.840 0.020 0.000 0.884 230 L CB 0.462 42.544 42.059 0.038 0.000 1.065 230 L HN 0.470 nan 8.230 nan 0.000 0.457 231 G N -0.328 108.475 108.800 0.004 0.000 2.175 231 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.182 231 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.182 231 G C 0.373 175.269 174.900 -0.007 0.000 1.003 231 G CA -0.229 44.868 45.100 -0.004 0.000 0.666 231 G HN 0.387 nan 8.290 nan 0.000 0.506 232 A N 0.429 123.252 122.820 0.004 0.000 2.531 232 A HA 0.479 4.799 4.320 -0.000 0.000 0.236 232 A C 1.254 178.820 177.584 -0.029 0.000 1.062 232 A CA 0.978 53.021 52.037 0.011 0.000 0.760 232 A CB 0.260 19.282 19.000 0.037 0.000 0.995 232 A HN 0.259 nan 8.150 nan 0.000 0.501 233 D N 0.151 120.525 120.400 -0.044 0.000 2.194 233 D HA -0.006 4.634 4.640 -0.000 0.000 0.204 233 D C -0.002 176.033 176.300 -0.441 0.000 0.964 233 D CA 1.370 55.253 54.000 -0.196 0.000 0.846 233 D CB 0.094 40.817 40.800 -0.129 0.000 0.962 233 D HN 0.675 nan 8.370 nan 0.000 0.490 234 H N -0.941 118.164 119.070 0.058 0.000 2.996 234 H HA 0.352 4.908 4.556 -0.000 0.000 0.368 234 H C -0.574 174.782 175.328 0.048 0.000 1.185 234 H CA -0.750 55.330 56.048 0.053 0.000 1.160 234 H CB 2.395 32.195 29.762 0.064 0.000 1.820 234 H HN -0.206 nan 8.280 nan 0.000 0.547 235 V N -0.185 119.822 119.914 0.156 0.000 2.864 235 V HA 0.814 4.934 4.120 -0.000 0.000 0.314 235 V C -0.615 175.530 176.094 0.085 0.000 1.073 235 V CA -0.739 61.623 62.300 0.104 0.000 0.956 235 V CB 2.042 33.906 31.823 0.068 0.000 1.023 235 V HN 0.413 nan 8.190 nan 0.000 0.435 236 V N 2.225 122.177 119.914 0.064 0.000 2.623 236 V HA 0.431 4.551 4.120 -0.000 0.000 0.304 236 V C -1.025 175.083 176.094 0.023 0.000 1.054 236 V CA -0.271 62.049 62.300 0.033 0.000 0.882 236 V CB 1.726 33.560 31.823 0.019 0.000 1.002 236 V HN 1.093 nan 8.190 nan 0.000 0.424 237 D N 3.925 124.329 120.400 0.007 0.000 2.352 237 D HA 0.345 4.985 4.640 -0.000 0.000 0.245 237 D C 0.792 177.076 176.300 -0.028 0.000 1.224 237 D CA 0.002 54.004 54.000 0.002 0.000 0.879 237 D CB 1.913 42.713 40.800 -0.001 0.000 1.057 237 D HN 0.668 nan 8.370 nan 0.000 0.491 238 A N 4.621 127.428 122.820 -0.022 0.000 2.259 238 A HA 0.002 4.322 4.320 -0.000 0.000 0.208 238 A C 1.800 179.334 177.584 -0.084 0.000 1.201 238 A CA 0.133 52.114 52.037 -0.095 0.000 0.824 238 A CB -0.124 18.855 19.000 -0.034 0.000 0.838 238 A HN 0.587 nan 8.150 nan 0.000 0.485 239 R N -0.340 120.138 120.500 -0.036 0.000 2.276 239 R HA 0.079 4.419 4.340 -0.000 0.000 0.203 239 R C 0.231 176.500 176.300 -0.051 0.000 1.017 239 R CA 0.526 56.610 56.100 -0.027 0.000 1.010 239 R CB 0.082 30.378 30.300 -0.007 0.000 0.900 239 R HN 0.298 nan 8.270 nan 0.000 0.469 240 R N 1.568 122.027 120.500 -0.068 0.000 3.057 240 R HA 0.059 4.399 4.340 -0.000 0.000 0.291 240 R C -1.009 175.234 176.300 -0.094 0.000 1.394 240 R CA -0.366 55.695 56.100 -0.065 0.000 1.630 240 R CB 0.458 30.732 30.300 -0.044 0.000 1.268 240 R HN -0.006 nan 8.270 nan 0.000 0.621 241 D N 1.818 122.147 120.400 -0.119 0.000 2.927 241 D HA -0.093 4.547 4.640 -0.000 0.000 0.236 241 D C -1.395 174.800 176.300 -0.176 0.000 1.163 241 D CA 0.085 54.003 54.000 -0.136 0.000 0.801 241 D CB 0.237 40.983 40.800 -0.090 0.000 0.975 241 D HN 0.252 nan 8.370 nan 0.000 0.413 242 P HA -0.148 nan 4.420 nan 0.000 0.217 242 P C 1.787 178.966 177.300 -0.202 0.000 1.150 242 P CA 0.491 63.400 63.100 -0.319 0.000 0.832 242 P CB 0.239 31.514 31.700 -0.708 0.000 0.787 243 V N 1.230 121.036 119.914 -0.181 0.000 2.295 243 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 243 V C 2.893 178.959 176.094 -0.045 0.000 1.049 243 V CA 2.201 64.474 62.300 -0.046 0.000 1.024 243 V CB -1.219 30.614 31.823 0.016 0.000 0.648 243 V HN 0.147 nan 8.190 nan 0.000 0.447 244 K N -0.288 120.073 120.400 -0.065 0.000 2.057 244 K HA -0.241 4.079 4.320 -0.000 0.000 0.207 244 K C 2.261 178.824 176.600 -0.063 0.000 1.049 244 K CA 1.753 58.007 56.287 -0.054 0.000 0.931 244 K CB -0.161 32.305 32.500 -0.056 0.000 0.714 244 K HN 0.531 nan 8.250 nan 0.000 0.440 245 Q N -0.050 119.706 119.800 -0.074 0.000 2.050 245 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 245 Q C 2.139 178.085 176.000 -0.090 0.000 0.980 245 Q CA 1.741 57.499 55.803 -0.075 0.000 0.840 245 Q CB -0.016 28.680 28.738 -0.070 0.000 0.898 245 Q HN 0.172 nan 8.270 nan 0.000 0.424 246 V N 0.743 120.608 119.914 -0.082 0.000 2.427 246 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 246 V C 2.248 178.266 176.094 -0.128 0.000 1.051 246 V CA 1.297 63.538 62.300 -0.098 0.000 1.048 246 V CB -0.411 31.386 31.823 -0.044 0.000 0.666 246 V HN 0.423 nan 8.190 nan 0.000 0.456 247 M N -0.444 119.106 119.600 -0.083 0.000 2.117 247 M HA -0.176 4.304 4.480 -0.000 0.000 0.262 247 M C 2.152 178.392 176.300 -0.100 0.000 1.065 247 M CA 1.651 56.904 55.300 -0.078 0.000 1.114 247 M CB -1.176 31.404 32.600 -0.032 0.000 1.361 247 M HN 0.454 nan 8.290 nan 0.000 0.408 248 E N 0.251 120.394 120.200 -0.094 0.000 2.077 248 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 248 E C 2.158 178.673 176.600 -0.141 0.000 0.989 248 E CA 0.972 57.315 56.400 -0.095 0.000 0.800 248 E CB -0.215 29.440 29.700 -0.074 0.000 0.746 248 E HN 0.436 nan 8.360 nan 0.000 0.452 249 L N 0.567 121.668 121.223 -0.204 0.000 2.131 249 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 249 L C 2.336 178.972 176.870 -0.389 0.000 1.092 249 L CA 1.429 56.085 54.840 -0.307 0.000 0.759 249 L CB -0.365 41.463 42.059 -0.384 0.000 0.903 249 L HN 0.270 nan 8.230 nan 0.000 0.435 250 T N -4.292 110.011 114.554 -0.418 0.000 3.134 250 T HA 0.202 4.552 4.350 -0.000 0.000 0.260 250 T C 0.807 175.388 174.700 -0.198 0.000 1.027 250 T CA -0.529 61.250 62.100 -0.535 0.000 0.913 250 T CB 0.064 68.566 68.868 -0.611 0.000 1.046 250 T HN 0.228 nan 8.240 nan 0.000 0.553 251 R N 0.620 121.048 120.500 -0.122 0.000 3.525 251 R HA -0.185 4.155 4.340 -0.000 0.000 0.276 251 R C 1.270 177.551 176.300 -0.031 0.000 1.116 251 R CA 0.465 56.538 56.100 -0.046 0.000 0.745 251 R CB -2.287 28.012 30.300 -0.001 0.000 1.185 251 R HN 0.917 nan 8.270 nan 0.000 0.454 252 G N -0.650 108.121 108.800 -0.049 0.000 2.179 252 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.260 252 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.260 252 G C 0.821 175.716 174.900 -0.007 0.000 0.977 252 G CA 0.505 45.591 45.100 -0.022 0.000 0.641 252 G HN 0.458 nan 8.290 nan 0.000 0.533 253 R N 0.616 121.106 120.500 -0.016 0.000 2.246 253 R HA 0.374 4.714 4.340 -0.000 0.000 0.199 253 R C 1.767 178.075 176.300 0.014 0.000 0.984 253 R CA 0.813 56.923 56.100 0.017 0.000 1.015 253 R CB -0.059 30.271 30.300 0.050 0.000 0.930 253 R HN 1.466 nan 8.270 nan 0.000 0.475 254 G N 0.943 109.723 108.800 -0.033 0.000 2.796 254 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.226 254 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.226 254 G C -0.142 174.748 174.900 -0.016 0.000 1.381 254 G CA -0.266 44.821 45.100 -0.022 0.000 0.867 254 G HN 0.251 nan 8.290 nan 0.000 0.552 255 V N -2.036 117.891 119.914 0.022 0.000 2.617 255 V HA 0.675 4.795 4.120 -0.000 0.000 0.298 255 V C 1.249 177.393 176.094 0.083 0.000 1.048 255 V CA 0.133 62.479 62.300 0.076 0.000 0.964 255 V CB 1.700 33.571 31.823 0.079 0.000 1.004 255 V HN 0.754 nan 8.190 nan 0.000 0.466 256 N N 1.971 120.727 118.700 0.094 0.000 2.216 256 N HA 0.074 4.814 4.740 -0.000 0.000 0.183 256 N C 0.044 175.577 175.510 0.038 0.000 1.017 256 N CA 1.121 54.206 53.050 0.058 0.000 0.861 256 N CB 0.018 38.503 38.487 -0.004 0.000 0.986 256 N HN 0.614 nan 8.380 nan 0.000 0.428 257 V N -0.232 119.705 119.914 0.038 0.000 2.733 257 V HA 0.736 4.856 4.120 -0.000 0.000 0.306 257 V C -0.992 175.128 176.094 0.044 0.000 1.084 257 V CA -1.173 61.145 62.300 0.030 0.000 0.905 257 V CB 1.739 33.575 31.823 0.021 0.000 1.010 257 V HN 0.124 nan 8.190 nan 0.000 0.424 258 A N 5.826 128.665 122.820 0.030 0.000 2.355 258 A HA 0.993 5.313 4.320 -0.000 0.000 0.324 258 A C -0.712 176.867 177.584 -0.007 0.000 1.117 258 A CA -0.669 51.387 52.037 0.032 0.000 0.785 258 A CB 1.514 20.530 19.000 0.026 0.000 1.254 258 A HN 0.803 nan 8.150 nan 0.000 0.453 259 M N 2.271 121.869 119.600 -0.002 0.000 2.142 259 M HA 0.245 4.725 4.480 -0.000 0.000 0.299 259 M C -1.401 174.796 176.300 -0.172 0.000 0.960 259 M CA -0.567 54.660 55.300 -0.123 0.000 0.920 259 M CB 1.927 34.532 32.600 0.008 0.000 1.541 259 M HN 0.723 nan 8.290 nan 0.000 0.429 260 D N 3.216 123.437 120.400 -0.299 0.000 2.428 260 D HA 0.242 4.882 4.640 -0.000 0.000 0.221 260 D C -0.746 175.369 176.300 -0.310 0.000 1.123 260 D CA -0.111 53.754 54.000 -0.226 0.000 0.869 260 D CB 0.374 41.040 40.800 -0.223 0.000 1.032 260 D HN 0.457 nan 8.370 nan 0.000 0.506 261 F N 2.850 122.793 119.950 -0.011 0.000 2.730 261 F HA 0.114 4.641 4.527 -0.000 0.000 0.295 261 F C 1.361 177.146 175.800 -0.025 0.000 1.143 261 F CA -0.332 57.671 58.000 0.006 0.000 1.367 261 F CB 0.582 39.602 39.000 0.033 0.000 0.970 261 F HN 0.222 nan 8.300 nan 0.000 0.514 262 V N -1.218 118.721 119.914 0.043 0.000 3.134 262 V HA 0.386 4.506 4.120 -0.000 0.000 0.222 262 V C 1.883 177.897 176.094 -0.132 0.000 1.247 262 V CA 0.630 62.904 62.300 -0.045 0.000 1.281 262 V CB -0.213 31.585 31.823 -0.042 0.000 1.169 262 V HN 0.292 nan 8.190 nan 0.000 0.512 263 G N 1.640 110.357 108.800 -0.137 0.000 2.179 263 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 263 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 263 G C 0.450 175.254 174.900 -0.159 0.000 0.977 263 G CA 0.589 45.596 45.100 -0.155 0.000 0.641 263 G HN 0.971 nan 8.290 nan 0.000 0.533 264 S N -0.650 114.967 115.700 -0.138 0.000 2.600 264 S HA 0.486 4.956 4.470 -0.000 0.000 0.265 264 S C 1.251 175.793 174.600 -0.097 0.000 1.325 264 S CA 0.717 58.856 58.200 -0.100 0.000 1.002 264 S CB 1.600 64.765 63.200 -0.058 0.000 0.921 264 S HN 0.378 nan 8.310 nan 0.000 0.554 265 Q N 1.428 121.188 119.800 -0.067 0.000 2.152 265 Q HA -0.102 4.238 4.340 -0.000 0.000 0.206 265 Q C 2.239 178.212 176.000 -0.045 0.000 0.985 265 Q CA 2.351 58.121 55.803 -0.055 0.000 0.863 265 Q CB -1.185 27.535 28.738 -0.031 0.000 0.904 265 Q HN 0.936 nan 8.270 nan 0.000 0.422 266 A N -0.630 122.180 122.820 -0.017 0.000 1.883 266 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 266 A C 2.297 179.846 177.584 -0.059 0.000 1.186 266 A CA 2.584 54.643 52.037 0.036 0.000 0.624 266 A CB -1.337 17.716 19.000 0.088 0.000 0.822 266 A HN 0.647 nan 8.150 nan 0.000 0.444 267 T N -3.159 111.270 114.554 -0.208 0.000 2.942 267 T HA -0.022 4.328 4.350 -0.000 0.000 0.265 267 T C 1.625 176.013 174.700 -0.521 0.000 1.062 267 T CA 1.246 62.984 62.100 -0.604 0.000 1.139 267 T CB -0.597 68.016 68.868 -0.425 0.000 0.883 267 T HN 0.058 nan 8.240 nan 0.000 0.468 268 V N 2.292 122.035 119.914 -0.285 0.000 2.626 268 V HA -0.115 4.005 4.120 -0.000 0.000 0.252 268 V C 2.439 178.427 176.094 -0.176 0.000 1.067 268 V CA 1.810 63.964 62.300 -0.242 0.000 1.081 268 V CB -0.608 31.106 31.823 -0.182 0.000 0.686 268 V HN 0.477 nan 8.190 nan 0.000 0.468 269 D N -0.467 119.877 120.400 -0.093 0.000 2.162 269 D HA -0.116 4.523 4.640 -0.000 0.000 0.203 269 D C 1.999 178.419 176.300 0.200 0.000 0.967 269 D CA 1.563 55.600 54.000 0.063 0.000 0.840 269 D CB -0.070 40.781 40.800 0.085 0.000 0.972 269 D HN 0.753 nan 8.370 nan 0.000 0.482 270 Y N 0.269 120.631 120.300 0.103 0.000 2.476 270 Y HA 0.111 4.661 4.550 0.000 0.000 0.283 270 Y C 2.205 178.197 175.900 0.153 0.000 1.109 270 Y CA 1.120 59.314 58.100 0.157 0.000 1.246 270 Y CB -1.048 37.453 38.460 0.069 0.000 1.068 270 Y HN -0.146 nan 8.280 nan 0.000 0.552 271 T N -1.831 112.633 114.554 -0.150 0.000 2.788 271 T HA -0.043 4.307 4.350 -0.000 0.000 0.268 271 T C -0.524 174.138 174.700 -0.062 0.000 1.044 271 T CA 0.898 62.944 62.100 -0.090 0.000 1.139 271 T CB -1.616 67.101 68.868 -0.250 0.000 0.867 271 T HN 0.249 nan 8.240 nan 0.000 0.454 272 P HA -0.024 nan 4.420 nan 0.000 0.220 272 P C 0.642 177.770 177.300 -0.288 0.000 1.148 272 P CA 0.894 63.721 63.100 -0.456 0.000 0.803 272 P CB -0.317 30.692 31.700 -1.151 0.000 0.782 273 Y N -1.191 119.166 120.300 0.096 0.000 2.546 273 Y HA 0.056 4.606 4.550 -0.000 0.000 0.287 273 Y C 1.952 177.929 175.900 0.128 0.000 1.158 273 Y CA 0.365 58.581 58.100 0.193 0.000 1.307 273 Y CB -0.762 37.825 38.460 0.212 0.000 1.036 273 Y HN -0.113 nan 8.280 nan 0.000 0.532 274 L N -0.406 120.938 121.223 0.202 0.000 2.395 274 L HA -0.033 4.307 4.340 -0.000 0.000 0.218 274 L C 0.391 177.311 176.870 0.084 0.000 1.130 274 L CA 0.307 55.229 54.840 0.137 0.000 0.826 274 L CB -0.281 41.858 42.059 0.134 0.000 0.941 274 L HN 0.100 nan 8.230 nan 0.000 0.451 275 L N 0.243 121.505 121.223 0.065 0.000 2.380 275 L HA 0.269 4.609 4.340 -0.000 0.000 0.273 275 L C 1.024 177.929 176.870 0.057 0.000 1.138 275 L CA -0.362 54.505 54.840 0.044 0.000 0.832 275 L CB 0.657 42.723 42.059 0.011 0.000 1.124 275 L HN -0.016 nan 8.230 nan 0.000 0.454 276 G N 2.811 111.643 108.800 0.053 0.000 2.525 276 G HA2 0.352 4.312 3.960 -0.000 0.000 0.287 276 G HA3 0.352 4.312 3.960 -0.000 0.000 0.287 276 G C -0.216 174.715 174.900 0.051 0.000 1.350 276 G CA -0.835 44.300 45.100 0.058 0.000 1.039 276 G HN 0.568 nan 8.290 nan 0.000 0.513 277 R N -0.432 120.100 120.500 0.054 0.000 2.522 277 R HA 0.171 4.511 4.340 -0.000 0.000 0.284 277 R C 0.541 176.863 176.300 0.038 0.000 1.032 277 R CA 0.243 56.368 56.100 0.041 0.000 1.049 277 R CB 0.128 30.453 30.300 0.041 0.000 0.956 277 R HN 0.591 nan 8.270 nan 0.000 0.422 278 M N -0.467 119.142 119.600 0.014 0.000 2.856 278 M HA -0.204 4.276 4.480 -0.000 0.000 0.189 278 M C 0.660 176.963 176.300 0.005 0.000 0.612 278 M CA 1.066 56.369 55.300 0.005 0.000 0.673 278 M CB -1.553 31.060 32.600 0.021 0.000 2.440 278 M HN 0.938 nan 8.290 nan 0.000 0.437 279 G N 1.056 109.858 108.800 0.002 0.000 2.594 279 G HA2 0.527 4.487 3.960 -0.000 0.000 0.243 279 G HA3 0.527 4.487 3.960 -0.000 0.000 0.243 279 G C -0.157 174.725 174.900 -0.031 0.000 1.229 279 G CA -0.379 44.724 45.100 0.004 0.000 0.843 279 G HN 0.449 nan 8.290 nan 0.000 0.578 280 R N 0.020 120.513 120.500 -0.012 0.000 2.532 280 R HA 0.329 4.669 4.340 -0.000 0.000 0.297 280 R C -1.322 174.984 176.300 0.009 0.000 0.984 280 R CA -0.872 55.217 56.100 -0.018 0.000 0.884 280 R CB 2.073 32.365 30.300 -0.013 0.000 1.182 280 R HN 0.375 nan 8.270 nan 0.000 0.442 281 L N 4.687 125.941 121.223 0.051 0.000 2.265 281 L HA 0.426 4.766 4.340 -0.000 0.000 0.289 281 L C -0.867 176.008 176.870 0.010 0.000 1.033 281 L CA -0.431 54.435 54.840 0.043 0.000 0.814 281 L CB 0.922 43.035 42.059 0.090 0.000 1.203 281 L HN 0.502 nan 8.230 nan 0.000 0.423 282 I N 7.042 127.579 120.570 -0.055 0.000 2.301 282 I HA 0.252 4.422 4.170 -0.000 0.000 0.292 282 I C 0.171 176.185 176.117 -0.171 0.000 1.046 282 I CA -0.267 60.978 61.300 -0.093 0.000 1.282 282 I CB 0.619 38.555 38.000 -0.106 0.000 1.409 282 I HN 0.546 nan 8.210 nan 0.000 0.484 283 I N 6.919 127.413 120.570 -0.126 0.000 2.312 283 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 283 I C 0.888 176.926 176.117 -0.132 0.000 1.031 283 I CA -0.012 61.200 61.300 -0.146 0.000 1.293 283 I CB 1.421 39.361 38.000 -0.100 0.000 1.403 283 I HN 0.359 nan 8.210 nan 0.000 0.484 284 V N 5.039 124.832 119.914 -0.202 0.000 2.948 284 V HA 0.219 4.339 4.120 -0.000 0.000 0.234 284 V C 1.308 177.434 176.094 0.054 0.000 1.205 284 V CA 0.323 62.552 62.300 -0.118 0.000 1.234 284 V CB -0.133 31.470 31.823 -0.366 0.000 1.020 284 V HN 0.805 nan 8.190 nan 0.000 0.491 285 G N 0.308 109.093 108.800 -0.024 0.000 2.614 285 G HA2 0.334 4.294 3.960 -0.000 0.000 0.239 285 G HA3 0.334 4.294 3.960 -0.000 0.000 0.239 285 G C -0.786 174.134 174.900 0.033 0.000 1.240 285 G CA 0.594 45.692 45.100 -0.004 0.000 0.842 285 G HN 0.566 nan 8.290 nan 0.000 0.584 286 Y N -2.398 117.882 120.300 -0.033 0.000 2.655 286 Y HA 0.711 5.261 4.550 0.000 0.000 0.336 286 Y C 0.722 176.478 175.900 -0.240 0.000 1.154 286 Y CA -0.788 57.234 58.100 -0.130 0.000 1.055 286 Y CB 1.526 39.907 38.460 -0.131 0.000 1.295 286 Y HN 1.313 nan 8.280 nan 0.000 0.465 287 G N -0.483 108.238 108.800 -0.132 0.000 3.006 287 G HA2 0.119 4.079 3.960 -0.000 0.000 0.195 287 G HA3 0.119 4.079 3.960 -0.000 0.000 0.195 287 G C 0.269 175.080 174.900 -0.148 0.000 1.034 287 G CA -0.191 44.762 45.100 -0.246 0.000 0.807 287 G HN 1.345 nan 8.290 nan 0.000 0.469 288 G N 0.026 108.753 108.800 -0.122 0.000 2.477 288 G HA2 0.565 4.525 3.960 -0.000 0.000 0.304 288 G HA3 0.565 4.525 3.960 -0.000 0.000 0.304 288 G C -0.684 174.161 174.900 -0.093 0.000 1.175 288 G CA 0.154 45.194 45.100 -0.100 0.000 0.907 288 G HN 0.388 nan 8.290 nan 0.000 0.509 289 E N -0.283 119.870 120.200 -0.080 0.000 2.151 289 E HA 0.398 4.748 4.350 -0.000 0.000 0.275 289 E C -0.522 176.029 176.600 -0.081 0.000 0.936 289 E CA -0.767 55.589 56.400 -0.074 0.000 0.777 289 E CB 1.387 31.054 29.700 -0.054 0.000 1.108 289 E HN 0.324 nan 8.360 nan 0.000 0.401 290 L N 5.382 126.543 121.223 -0.102 0.000 2.410 290 L HA 0.303 4.643 4.340 -0.000 0.000 0.273 290 L C -0.760 176.071 176.870 -0.064 0.000 1.152 290 L CA 0.539 55.292 54.840 -0.144 0.000 0.855 290 L CB 0.147 42.077 42.059 -0.215 0.000 1.129 290 L HN 0.601 nan 8.230 nan 0.000 0.463 291 R N 5.585 126.074 120.500 -0.018 0.000 2.569 291 R HA 0.482 4.822 4.340 -0.000 0.000 0.293 291 R C -1.628 174.791 176.300 0.198 0.000 1.186 291 R CA -0.668 55.475 56.100 0.072 0.000 0.956 291 R CB 0.948 31.283 30.300 0.059 0.000 1.196 291 R HN 0.512 nan 8.270 nan 0.000 0.444 292 F N 2.778 122.729 119.950 0.003 0.000 2.596 292 F HA 0.481 5.008 4.527 -0.000 0.000 0.311 292 F C -2.450 173.392 175.800 0.070 0.000 1.116 292 F CA -2.213 55.805 58.000 0.030 0.000 0.957 292 F CB 2.072 41.072 39.000 0.000 0.000 1.250 292 F HN 0.344 nan 8.300 nan 0.000 0.444 293 P HA 0.181 nan 4.420 nan 0.000 0.271 293 P C 0.656 177.875 177.300 -0.134 0.000 1.220 293 P CA -0.036 62.927 63.100 -0.228 0.000 0.768 293 P CB 0.799 32.327 31.700 -0.286 0.000 0.848 294 T N 0.061 114.609 114.554 -0.010 0.000 2.881 294 T HA -0.188 4.162 4.350 -0.000 0.000 0.270 294 T C 1.665 176.359 174.700 -0.010 0.000 1.068 294 T CA 0.676 62.793 62.100 0.028 0.000 1.131 294 T CB -0.764 68.122 68.868 0.031 0.000 0.871 294 T HN 0.371 nan 8.240 nan 0.000 0.479 295 I N 0.655 121.198 120.570 -0.046 0.000 2.335 295 I HA -0.172 3.998 4.170 -0.000 0.000 0.251 295 I C 2.794 178.883 176.117 -0.046 0.000 1.129 295 I CA 1.205 62.480 61.300 -0.042 0.000 1.402 295 I CB -0.042 37.932 38.000 -0.044 0.000 1.069 295 I HN 0.177 nan 8.210 nan 0.000 0.424 296 R N -0.420 120.017 120.500 -0.104 0.000 2.093 296 R HA -0.057 4.283 4.340 -0.000 0.000 0.224 296 R C 2.180 178.543 176.300 0.104 0.000 1.101 296 R CA 1.193 57.254 56.100 -0.066 0.000 0.979 296 R CB -0.291 29.807 30.300 -0.337 0.000 0.877 296 R HN 0.272 nan 8.270 nan 0.000 0.441 297 V N 2.100 122.104 119.914 0.150 0.000 2.287 297 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 297 V C 2.281 178.373 176.094 -0.003 0.000 1.053 297 V CA 2.168 64.526 62.300 0.096 0.000 1.027 297 V CB -0.467 31.390 31.823 0.057 0.000 0.646 297 V HN 0.371 nan 8.190 nan 0.000 0.447 298 I N -0.043 120.526 120.570 -0.000 0.000 2.480 298 I HA -0.041 4.129 4.170 -0.000 0.000 0.251 298 I C 2.424 178.538 176.117 -0.006 0.000 1.124 298 I CA 1.786 63.077 61.300 -0.015 0.000 1.444 298 I CB -0.889 37.103 38.000 -0.014 0.000 1.098 298 I HN 0.245 nan 8.210 nan 0.000 0.428 299 S N -0.015 115.687 115.700 0.003 0.000 2.428 299 S HA -0.004 4.466 4.470 -0.000 0.000 0.230 299 S C 1.838 176.447 174.600 0.015 0.000 1.014 299 S CA 1.118 59.322 58.200 0.007 0.000 0.957 299 S CB -0.817 62.387 63.200 0.006 0.000 0.784 299 S HN 0.487 nan 8.310 nan 0.000 0.499 300 S N 0.627 116.342 115.700 0.025 0.000 2.535 300 S HA 0.254 4.724 4.470 -0.000 0.000 0.214 300 S C 0.289 174.889 174.600 -0.000 0.000 0.980 300 S CA 0.032 58.248 58.200 0.027 0.000 0.907 300 S CB -0.345 62.888 63.200 0.056 0.000 0.790 300 S HN 0.712 nan 8.310 nan 0.000 0.510 301 E N 1.379 121.568 120.200 -0.019 0.000 2.230 301 E HA -0.176 4.174 4.350 -0.000 0.000 0.206 301 E C -0.268 176.283 176.600 -0.082 0.000 1.309 301 E CA -0.030 56.342 56.400 -0.047 0.000 0.697 301 E CB -1.330 28.352 29.700 -0.030 0.000 1.146 301 E HN 0.406 nan 8.360 nan 0.000 0.363 302 V N -1.046 118.786 119.914 -0.136 0.000 2.973 302 V HA 0.861 4.981 4.120 -0.000 0.000 0.314 302 V C 0.402 176.261 176.094 -0.391 0.000 1.066 302 V CA -0.022 62.143 62.300 -0.226 0.000 1.021 302 V CB 1.983 33.662 31.823 -0.240 0.000 1.076 302 V HN 0.376 nan 8.190 nan 0.000 0.462 303 S N 0.493 115.949 115.700 -0.406 0.000 2.570 303 S HA 0.810 5.280 4.470 -0.000 0.000 0.286 303 S C -1.155 173.205 174.600 -0.401 0.000 1.099 303 S CA -0.667 57.268 58.200 -0.440 0.000 0.913 303 S CB 1.615 64.699 63.200 -0.192 0.000 1.085 303 S HN 0.648 nan 8.310 nan 0.000 0.480 304 F N 0.464 120.356 119.950 -0.096 0.000 2.460 304 F HA 0.497 5.024 4.527 -0.000 0.000 0.341 304 F C 0.169 175.921 175.800 -0.080 0.000 1.130 304 F CA -0.651 57.281 58.000 -0.114 0.000 0.962 304 F CB 1.853 40.776 39.000 -0.130 0.000 1.171 304 F HN 0.565 nan 8.300 nan 0.000 0.436 305 E N 2.059 122.315 120.200 0.094 0.000 2.216 305 E HA 0.363 4.713 4.350 -0.000 0.000 0.260 305 E C -0.055 176.555 176.600 0.016 0.000 0.880 305 E CA -0.776 55.645 56.400 0.036 0.000 0.765 305 E CB 2.251 31.956 29.700 0.010 0.000 1.174 305 E HN 0.750 nan 8.360 nan 0.000 0.417 306 G N 1.347 110.160 108.800 0.022 0.000 2.527 306 G HA2 0.289 4.249 3.960 -0.000 0.000 0.248 306 G HA3 0.289 4.249 3.960 -0.000 0.000 0.248 306 G C -0.378 174.539 174.900 0.029 0.000 1.231 306 G CA -0.172 44.938 45.100 0.017 0.000 0.838 306 G HN 0.312 nan 8.290 nan 0.000 0.570 307 S N -0.417 115.301 115.700 0.030 0.000 2.547 307 S HA 0.528 4.998 4.470 -0.000 0.000 0.281 307 S C -1.348 173.305 174.600 0.089 0.000 1.118 307 S CA -0.603 57.632 58.200 0.058 0.000 0.947 307 S CB 1.362 64.581 63.200 0.032 0.000 1.053 307 S HN 0.684 nan 8.310 nan 0.000 0.482 308 L N 7.107 128.398 121.223 0.113 0.000 2.377 308 L HA 0.620 4.960 4.340 -0.000 0.000 0.270 308 L C 0.385 177.331 176.870 0.126 0.000 0.991 308 L CA 0.047 54.953 54.840 0.109 0.000 0.851 308 L CB 0.606 42.714 42.059 0.080 0.000 1.218 308 L HN 0.689 nan 8.230 nan 0.000 0.420 309 V N 3.588 123.592 119.914 0.151 0.000 0.690 309 V HA -0.154 3.966 4.120 -0.000 0.000 0.092 309 V C 0.920 177.112 176.094 0.163 0.000 0.779 309 V CA 1.468 63.865 62.300 0.161 0.000 3.099 309 V CB -1.986 29.943 31.823 0.177 0.000 0.188 309 V HN 1.315 nan 8.190 nan 0.000 0.084 310 G N -0.468 108.442 108.800 0.182 0.000 2.488 310 G HA2 0.629 4.589 3.960 -0.000 0.000 0.301 310 G HA3 0.629 4.589 3.960 -0.000 0.000 0.301 310 G C -1.318 173.786 174.900 0.341 0.000 1.339 310 G CA -0.042 45.193 45.100 0.226 0.000 0.803 310 G HN 1.502 nan 8.290 nan 0.000 0.482 311 N N -1.746 117.121 118.700 0.278 0.000 2.491 311 N HA 0.361 5.101 4.740 -0.000 0.000 0.279 311 N C 0.852 176.497 175.510 0.225 0.000 1.236 311 N CA -0.812 52.375 53.050 0.228 0.000 0.982 311 N CB 0.762 39.337 38.487 0.146 0.000 1.194 311 N HN 0.527 nan 8.380 nan 0.000 0.582 312 Y N -0.035 120.216 120.300 -0.080 0.000 2.200 312 Y HA -0.072 4.478 4.550 0.000 0.000 0.290 312 Y C 1.829 177.769 175.900 0.067 0.000 1.137 312 Y CA 1.457 59.523 58.100 -0.058 0.000 1.163 312 Y CB -0.187 38.170 38.460 -0.172 0.000 0.988 312 Y HN 0.307 nan 8.280 nan 0.000 0.518 313 V N 0.509 120.544 119.914 0.202 0.000 2.343 313 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 313 V C 2.075 178.246 176.094 0.127 0.000 1.051 313 V CA 2.315 64.698 62.300 0.139 0.000 1.036 313 V CB -0.563 31.342 31.823 0.136 0.000 0.654 313 V HN 0.425 nan 8.190 nan 0.000 0.451 314 E N -0.298 120.006 120.200 0.172 0.000 2.110 314 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 314 E C 2.107 178.738 176.600 0.051 0.000 0.988 314 E CA 1.307 57.858 56.400 0.251 0.000 0.804 314 E CB -0.222 29.686 29.700 0.346 0.000 0.745 314 E HN 0.408 nan 8.360 nan 0.000 0.458 315 L N 0.398 121.633 121.223 0.021 0.000 2.046 315 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 315 L C 2.202 178.955 176.870 -0.196 0.000 1.077 315 L CA 2.006 56.788 54.840 -0.097 0.000 0.747 315 L CB -0.547 41.479 42.059 -0.056 0.000 0.896 315 L HN 0.133 nan 8.230 nan 0.000 0.432 316 H N -0.361 118.539 119.070 -0.283 0.000 2.321 316 H HA -0.151 4.405 4.556 0.000 0.000 0.300 316 H C 2.116 177.329 175.328 -0.191 0.000 1.087 316 H CA 2.247 58.146 56.048 -0.248 0.000 1.319 316 H CB 0.137 29.767 29.762 -0.220 0.000 1.379 316 H HN 0.495 nan 8.280 nan 0.000 0.501 317 E N -0.369 119.785 120.200 -0.077 0.000 2.085 317 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 317 E C 2.153 178.504 176.600 -0.416 0.000 0.994 317 E CA 1.129 57.431 56.400 -0.163 0.000 0.801 317 E CB -0.126 29.557 29.700 -0.029 0.000 0.743 317 E HN 0.362 nan 8.360 nan 0.000 0.453 318 L N 0.622 121.458 121.223 -0.645 0.000 2.056 318 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 318 L C 2.204 178.860 176.870 -0.356 0.000 1.078 318 L CA 1.273 55.727 54.840 -0.644 0.000 0.749 318 L CB -0.250 41.429 42.059 -0.633 0.000 0.901 318 L HN -0.061 nan 8.230 nan 0.000 0.433 319 V N -0.441 119.280 119.914 -0.321 0.000 2.332 319 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 319 V C 2.505 178.447 176.094 -0.254 0.000 1.055 319 V CA 2.266 64.403 62.300 -0.271 0.000 1.038 319 V CB -1.076 30.567 31.823 -0.301 0.000 0.651 319 V HN 0.572 nan 8.190 nan 0.000 0.450 320 T N 0.249 114.627 114.554 -0.293 0.000 2.684 320 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 320 T C 1.890 176.506 174.700 -0.140 0.000 1.036 320 T CA 1.660 63.637 62.100 -0.205 0.000 1.148 320 T CB -0.327 68.439 68.868 -0.171 0.000 0.863 320 T HN 0.297 nan 8.240 nan 0.000 0.436 321 L N 0.526 121.659 121.223 -0.150 0.000 2.042 321 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 321 L C 2.995 179.810 176.870 -0.093 0.000 1.076 321 L CA 1.341 56.119 54.840 -0.103 0.000 0.749 321 L CB -0.636 41.357 42.059 -0.110 0.000 0.893 321 L HN 0.276 nan 8.230 nan 0.000 0.432 322 A N -0.118 122.631 122.820 -0.118 0.000 1.898 322 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 322 A C 2.186 179.723 177.584 -0.078 0.000 1.181 322 A CA 1.282 53.263 52.037 -0.094 0.000 0.620 322 A CB -0.612 18.323 19.000 -0.107 0.000 0.819 322 A HN 0.377 nan 8.150 nan 0.000 0.442 323 L N -0.865 120.304 121.223 -0.090 0.000 2.201 323 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 323 L C 2.572 179.411 176.870 -0.052 0.000 1.105 323 L CA 1.063 55.861 54.840 -0.071 0.000 0.775 323 L CB -0.438 41.571 42.059 -0.083 0.000 0.913 323 L HN 0.486 nan 8.230 nan 0.000 0.440 324 Q N -0.128 119.640 119.800 -0.053 0.000 2.488 324 Q HA -0.001 4.339 4.340 -0.000 0.000 0.211 324 Q C 1.405 177.388 176.000 -0.029 0.000 0.967 324 Q CA 0.627 56.408 55.803 -0.036 0.000 0.926 324 Q CB 0.159 28.878 28.738 -0.032 0.000 0.992 324 Q HN 0.607 nan 8.270 nan 0.000 0.506 325 G N 1.177 109.957 108.800 -0.034 0.000 2.136 325 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.242 325 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.242 325 G C 0.613 175.499 174.900 -0.023 0.000 0.989 325 G CA 0.558 45.642 45.100 -0.026 0.000 0.682 325 G HN 0.318 nan 8.290 nan 0.000 0.522 326 K N -1.030 119.354 120.400 -0.027 0.000 2.379 326 K HA 0.478 4.798 4.320 -0.000 0.000 0.194 326 K C 0.530 177.117 176.600 -0.022 0.000 1.031 326 K CA 0.719 56.995 56.287 -0.019 0.000 1.037 326 K CB 1.259 33.751 32.500 -0.013 0.000 0.824 326 K HN 0.407 nan 8.250 nan 0.000 0.516 327 V N 0.880 120.772 119.914 -0.035 0.000 2.808 327 V HA 0.447 4.567 4.120 -0.000 0.000 0.308 327 V C -1.846 174.223 176.094 -0.042 0.000 1.099 327 V CA -0.887 61.387 62.300 -0.043 0.000 0.920 327 V CB 2.007 33.795 31.823 -0.059 0.000 1.014 327 V HN 0.100 nan 8.190 nan 0.000 0.425 328 R N 4.445 124.927 120.500 -0.031 0.000 2.564 328 R HA 0.711 5.051 4.340 -0.000 0.000 0.284 328 R C -1.935 174.380 176.300 0.025 0.000 1.031 328 R CA -0.485 55.609 56.100 -0.010 0.000 0.904 328 R CB 2.315 32.616 30.300 0.002 0.000 1.199 328 R HN 0.598 nan 8.270 nan 0.000 0.443 329 V N 2.927 122.869 119.914 0.046 0.000 2.546 329 V HA 0.156 4.276 4.120 -0.000 0.000 0.284 329 V C 0.180 176.387 176.094 0.188 0.000 1.050 329 V CA -0.512 61.888 62.300 0.167 0.000 0.981 329 V CB 1.327 33.211 31.823 0.101 0.000 0.990 329 V HN 0.716 nan 8.190 nan 0.000 0.474 330 E N 4.322 124.699 120.200 0.295 0.000 2.166 330 E HA 0.357 4.707 4.350 -0.000 0.000 0.279 330 E C -0.535 176.040 176.600 -0.042 0.000 1.095 330 E CA -0.206 56.192 56.400 -0.004 0.000 0.888 330 E CB 0.763 30.328 29.700 -0.225 0.000 1.041 330 E HN 0.627 nan 8.360 nan 0.000 0.414 331 V N 1.642 121.545 119.914 -0.019 0.000 2.628 331 V HA 0.596 4.716 4.120 -0.000 0.000 0.306 331 V C -0.520 175.553 176.094 -0.035 0.000 1.045 331 V CA -1.058 61.233 62.300 -0.015 0.000 0.905 331 V CB 2.000 33.822 31.823 -0.001 0.000 0.997 331 V HN 0.577 nan 8.190 nan 0.000 0.436 332 D N 3.636 124.025 120.400 -0.020 0.000 2.461 332 D HA 0.477 5.117 4.640 -0.000 0.000 0.240 332 D C -0.442 175.812 176.300 -0.077 0.000 1.094 332 D CA -0.278 53.703 54.000 -0.030 0.000 0.868 332 D CB 0.854 41.694 40.800 0.066 0.000 1.062 332 D HN 0.661 nan 8.370 nan 0.000 0.530 333 I N 4.397 124.823 120.570 -0.240 0.000 2.342 333 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 333 I C 0.376 176.174 176.117 -0.532 0.000 1.010 333 I CA -0.399 60.760 61.300 -0.234 0.000 1.308 333 I CB 0.796 38.705 38.000 -0.151 0.000 1.400 333 I HN 0.345 nan 8.210 nan 0.000 0.488 334 H N 4.939 123.990 119.070 -0.032 0.000 2.946 334 H HA 0.460 5.016 4.556 -0.000 0.000 0.365 334 H C -0.682 174.621 175.328 -0.043 0.000 1.197 334 H CA -1.053 54.969 56.048 -0.042 0.000 1.131 334 H CB 1.803 31.531 29.762 -0.057 0.000 1.849 334 H HN 0.311 nan 8.280 nan 0.000 0.555 335 K N 1.350 121.801 120.400 0.086 0.000 2.202 335 K HA 0.027 4.347 4.320 -0.000 0.000 0.264 335 K C 1.240 177.837 176.600 -0.005 0.000 1.010 335 K CA -0.511 55.791 56.287 0.025 0.000 0.940 335 K CB 1.533 34.040 32.500 0.011 0.000 0.983 335 K HN 0.338 nan 8.250 nan 0.000 0.475 336 L N 2.489 123.699 121.223 -0.021 0.000 2.051 336 L HA -0.271 4.069 4.340 -0.000 0.000 0.214 336 L C 1.263 178.079 176.870 -0.091 0.000 1.076 336 L CA 2.326 57.130 54.840 -0.060 0.000 0.758 336 L CB -0.648 41.399 42.059 -0.020 0.000 0.890 336 L HN 0.790 nan 8.230 nan 0.000 0.433 337 D N -1.719 118.648 120.400 -0.055 0.000 2.363 337 D HA -0.140 4.500 4.640 -0.000 0.000 0.226 337 D C 1.376 177.631 176.300 -0.076 0.000 1.020 337 D CA 0.678 54.641 54.000 -0.061 0.000 0.892 337 D CB -0.546 40.232 40.800 -0.036 0.000 0.900 337 D HN 0.576 nan 8.370 nan 0.000 0.531 338 E N -0.134 120.018 120.200 -0.081 0.000 2.476 338 E HA 0.104 4.454 4.350 -0.000 0.000 0.191 338 E C 1.702 178.200 176.600 -0.170 0.000 1.064 338 E CA -0.324 56.012 56.400 -0.106 0.000 0.866 338 E CB 0.021 29.673 29.700 -0.080 0.000 0.952 338 E HN 0.355 nan 8.360 nan 0.000 0.492 339 I N 1.653 122.100 120.570 -0.205 0.000 2.145 339 I HA -0.398 3.772 4.170 -0.000 0.000 0.244 339 I C 1.721 177.701 176.117 -0.229 0.000 1.075 339 I CA 1.409 62.533 61.300 -0.292 0.000 1.332 339 I CB 0.076 37.819 38.000 -0.429 0.000 1.033 339 I HN 0.149 nan 8.210 nan 0.000 0.410 340 N N 0.452 119.051 118.700 -0.169 0.000 2.216 340 N HA -0.209 4.531 4.740 -0.000 0.000 0.183 340 N C 1.515 176.948 175.510 -0.127 0.000 1.017 340 N CA 1.731 54.703 53.050 -0.130 0.000 0.861 340 N CB -0.466 37.964 38.487 -0.095 0.000 0.986 340 N HN 0.503 nan 8.380 nan 0.000 0.428 341 D N 0.743 121.061 120.400 -0.137 0.000 2.117 341 D HA -0.087 4.553 4.640 -0.000 0.000 0.197 341 D C 1.873 178.062 176.300 -0.184 0.000 0.987 341 D CA 0.624 54.538 54.000 -0.144 0.000 0.829 341 D CB 0.149 40.862 40.800 -0.146 0.000 0.961 341 D HN -0.081 nan 8.370 nan 0.000 0.460 342 V N 0.343 120.116 119.914 -0.234 0.000 2.358 342 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 342 V C 2.617 178.606 176.094 -0.175 0.000 1.047 342 V CA 1.200 63.350 62.300 -0.250 0.000 1.035 342 V CB -0.474 31.185 31.823 -0.272 0.000 0.658 342 V HN 0.320 nan 8.190 nan 0.000 0.452 343 L N -0.377 120.749 121.223 -0.161 0.000 2.046 343 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 343 L C 2.577 179.373 176.870 -0.123 0.000 1.077 343 L CA 1.713 56.471 54.840 -0.137 0.000 0.747 343 L CB -0.598 41.391 42.059 -0.117 0.000 0.896 343 L HN 0.384 nan 8.230 nan 0.000 0.432 344 E N -0.133 120.002 120.200 -0.107 0.000 2.058 344 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 344 E C 2.352 178.902 176.600 -0.083 0.000 0.997 344 E CA 1.220 57.569 56.400 -0.085 0.000 0.801 344 E CB -0.050 29.605 29.700 -0.074 0.000 0.746 344 E HN 0.391 nan 8.360 nan 0.000 0.450 345 R N 0.223 120.664 120.500 -0.097 0.000 2.081 345 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 345 R C 2.474 178.731 176.300 -0.071 0.000 1.131 345 R CA 0.953 57.005 56.100 -0.081 0.000 0.960 345 R CB -0.420 29.820 30.300 -0.100 0.000 0.856 345 R HN 0.122 nan 8.270 nan 0.000 0.436 346 L N 1.485 122.650 121.223 -0.096 0.000 2.046 346 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 346 L C 2.228 179.031 176.870 -0.112 0.000 1.077 346 L CA 1.922 56.701 54.840 -0.102 0.000 0.747 346 L CB -0.455 41.515 42.059 -0.147 0.000 0.896 346 L HN 0.068 nan 8.230 nan 0.000 0.432 347 E N 0.042 120.162 120.200 -0.134 0.000 2.160 347 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 347 E C 1.849 178.442 176.600 -0.012 0.000 0.991 347 E CA 1.577 57.921 56.400 -0.093 0.000 0.810 347 E CB -0.117 29.537 29.700 -0.077 0.000 0.742 347 E HN 0.505 nan 8.360 nan 0.000 0.466 348 K N -1.188 119.201 120.400 -0.019 0.000 2.444 348 K HA 0.202 4.522 4.320 -0.000 0.000 0.193 348 K C 0.820 177.428 176.600 0.013 0.000 1.024 348 K CA 0.451 56.738 56.287 0.000 0.000 1.077 348 K CB 0.395 32.889 32.500 -0.011 0.000 0.833 348 K HN 0.253 nan 8.250 nan 0.000 0.517 349 G N 2.176 110.988 108.800 0.019 0.000 2.147 349 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 349 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 349 G C 0.130 175.038 174.900 0.013 0.000 1.005 349 G CA 0.182 45.301 45.100 0.032 0.000 0.713 349 G HN 0.484 nan 8.290 nan 0.000 0.515 350 E N -0.786 119.413 120.200 -0.003 0.000 2.465 350 E HA 0.287 4.637 4.350 -0.000 0.000 0.195 350 E C 0.323 176.916 176.600 -0.012 0.000 1.028 350 E CA -0.099 56.295 56.400 -0.010 0.000 0.899 350 E CB 1.045 30.735 29.700 -0.018 0.000 1.032 350 E HN 0.331 nan 8.360 nan 0.000 0.468 351 V N 2.328 122.235 119.914 -0.011 0.000 2.347 351 V HA 0.147 4.267 4.120 -0.000 0.000 0.280 351 V C -0.266 175.814 176.094 -0.023 0.000 1.021 351 V CA -0.757 61.537 62.300 -0.010 0.000 0.847 351 V CB 1.272 33.089 31.823 -0.010 0.000 0.990 351 V HN 0.172 nan 8.190 nan 0.000 0.444 352 L N 6.747 127.948 121.223 -0.036 0.000 2.325 352 L HA 0.691 5.031 4.340 -0.000 0.000 0.284 352 L C 0.929 177.708 176.870 -0.152 0.000 1.089 352 L CA 1.868 56.661 54.840 -0.079 0.000 0.836 352 L CB -0.088 41.932 42.059 -0.066 0.000 1.184 352 L HN 0.969 nan 8.230 nan 0.000 0.444 353 G N 3.861 112.510 108.800 -0.251 0.000 2.552 353 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.267 353 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.267 353 G C -0.421 174.392 174.900 -0.144 0.000 1.174 353 G CA 0.214 45.027 45.100 -0.479 0.000 0.955 353 G HN 0.825 nan 8.290 nan 0.000 0.546 354 R N 0.800 121.265 120.500 -0.060 0.000 2.513 354 R HA 0.742 5.082 4.340 -0.000 0.000 0.301 354 R C 0.211 176.532 176.300 0.035 0.000 0.968 354 R CA 0.424 56.548 56.100 0.039 0.000 0.872 354 R CB 1.289 31.652 30.300 0.105 0.000 1.177 354 R HN 1.545 nan 8.270 nan 0.000 0.444 355 A N 3.296 126.146 122.820 0.050 0.000 2.363 355 A HA 0.593 4.913 4.320 -0.000 0.000 0.270 355 A C -0.804 176.826 177.584 0.077 0.000 1.121 355 A CA -0.393 51.694 52.037 0.082 0.000 0.800 355 A CB 0.792 19.837 19.000 0.074 0.000 1.052 355 A HN 0.459 nan 8.150 nan 0.000 0.493 356 V N 3.851 123.812 119.914 0.078 0.000 2.638 356 V HA 0.352 4.472 4.120 -0.000 0.000 0.306 356 V C -0.319 175.814 176.094 0.066 0.000 1.052 356 V CA -0.367 61.972 62.300 0.065 0.000 0.885 356 V CB 1.593 33.436 31.823 0.033 0.000 0.999 356 V HN 0.789 nan 8.190 nan 0.000 0.424 357 L N 6.004 127.274 121.223 0.079 0.000 2.307 357 L HA 0.695 5.035 4.340 -0.000 0.000 0.282 357 L C -0.234 176.666 176.870 0.051 0.000 1.051 357 L CA -0.474 54.398 54.840 0.053 0.000 0.804 357 L CB 1.405 43.468 42.059 0.007 0.000 1.197 357 L HN 0.648 nan 8.230 nan 0.000 0.431 358 I N 0.180 120.766 120.570 0.027 0.000 2.892 358 I HA 0.681 4.851 4.170 -0.000 0.000 0.306 358 I C -2.484 173.640 176.117 0.010 0.000 1.078 358 I CA -2.388 58.923 61.300 0.018 0.000 1.032 358 I CB 2.103 40.108 38.000 0.007 0.000 1.229 358 I HN 0.314 nan 8.210 nan 0.000 0.435 359 P HA 0.000 nan 4.420 nan 0.000 0.216 359 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 359 P CB 0.000 31.685 31.700 -0.025 0.000 0.726