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 2foy_1_B DATA FIRST_RESID 4 DATA SEQUENCE DWGYDDKNGP EQWSKLYPIA NGNNQSPVDI KTSETKHDTS LKPISVSYNP DATA SEQUENCE ATAKEIINVG HSFHVNFEDN DNRSVLKGGP FSDSYRLFQF HFHWGSTNEH DATA SEQUENCE GSEHTVDGVK YSAELHVAHW NSAKYSSLAE AASKADGLAV IGVLMKVGEA DATA SEQUENCE NPKLQKVLDA LQAIKTKGKR APFTNFDPST LLPSSLDFWT YPGSLTHPPL DATA SEQUENCE YESVTWIICK ESISVSSEQL AQFRSLLSNV EGDNAVPMQH NNRPTQPLKG DATA SEQUENCE RTVRASF 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.421 176.300 0.201 0.000 2.045 4 D CA 0.000 54.060 54.000 0.100 0.000 0.868 4 D CB 0.000 40.899 40.800 0.165 0.000 0.688 5 W N 1.129 122.412 121.300 -0.027 0.000 3.083 5 W HA 0.786 5.448 4.660 0.002 0.000 0.333 5 W C -0.537 175.939 176.519 -0.072 0.000 1.217 5 W CA -0.909 56.407 57.345 -0.048 0.000 1.170 5 W CB 0.628 29.895 29.460 -0.322 0.000 1.437 5 W HN -0.027 nan 8.180 nan 0.000 0.557 6 G N 0.343 109.252 108.800 0.182 0.000 2.753 6 G HA2 0.469 4.429 3.960 0.001 0.000 0.303 6 G HA3 0.469 4.429 3.960 0.001 0.000 0.303 6 G C -2.005 172.940 174.900 0.076 0.000 1.242 6 G CA -0.571 44.481 45.100 -0.080 0.000 0.810 6 G HN 0.444 nan 8.290 nan 0.000 0.515 7 Y N 0.637 121.072 120.300 0.225 0.000 2.500 7 Y HA 0.293 4.843 4.550 0.001 0.000 0.246 7 Y C 0.998 177.025 175.900 0.212 0.000 1.146 7 Y CA -0.569 57.674 58.100 0.238 0.000 1.230 7 Y CB 0.662 39.263 38.460 0.235 0.000 1.214 7 Y HN 0.266 nan 8.280 nan 0.000 0.526 8 D N 0.336 120.879 120.400 0.239 0.000 2.315 8 D HA -0.019 4.622 4.640 0.001 0.000 0.275 8 D C 0.558 176.925 176.300 0.112 0.000 1.218 8 D CA 0.243 54.350 54.000 0.180 0.000 1.040 8 D CB 0.619 41.485 40.800 0.110 0.000 1.123 8 D HN 0.129 nan 8.370 nan 0.000 0.541 9 D N -0.311 120.135 120.400 0.078 0.000 2.201 9 D HA -0.054 4.586 4.640 0.001 0.000 0.209 9 D C 1.816 178.143 176.300 0.044 0.000 0.961 9 D CA 0.496 54.522 54.000 0.043 0.000 0.861 9 D CB 0.266 41.086 40.800 0.033 0.000 0.997 9 D HN 0.111 nan 8.370 nan 0.000 0.486 10 K N 1.490 121.922 120.400 0.053 0.000 2.009 10 K HA -0.117 4.203 4.320 0.001 0.000 0.210 10 K C 1.053 177.702 176.600 0.081 0.000 1.049 10 K CA 1.144 57.464 56.287 0.055 0.000 0.929 10 K CB -0.342 32.187 32.500 0.047 0.000 0.714 10 K HN 0.257 nan 8.250 nan 0.000 0.440 11 N N -0.541 118.226 118.700 0.112 0.000 2.480 11 N HA 0.150 4.890 4.740 0.001 0.000 0.281 11 N C 0.146 175.819 175.510 0.272 0.000 1.381 11 N CA -0.242 52.928 53.050 0.200 0.000 0.903 11 N CB 0.350 38.957 38.487 0.200 0.000 1.274 11 N HN -0.021 nan 8.380 nan 0.000 0.505 12 G N 0.646 109.505 108.800 0.099 0.000 2.616 12 G HA2 0.261 4.222 3.960 0.001 0.000 0.268 12 G HA3 0.261 4.222 3.960 0.001 0.000 0.268 12 G C -1.481 173.063 174.900 -0.594 0.000 1.213 12 G CA -1.342 43.705 45.100 -0.089 0.000 0.926 12 G HN -0.006 nan 8.290 nan 0.000 0.523 13 P HA -0.095 nan 4.420 nan 0.000 0.217 13 P C 1.321 178.183 177.300 -0.730 0.000 1.148 13 P CA 1.257 63.336 63.100 -1.701 0.000 0.828 13 P CB 0.200 31.208 31.700 -1.152 0.000 0.783 14 E N -0.539 119.421 120.200 -0.399 0.000 2.204 14 E HA -0.195 4.155 4.350 0.001 0.000 0.195 14 E C 1.387 177.932 176.600 -0.092 0.000 0.990 14 E CA 1.119 57.406 56.400 -0.189 0.000 0.821 14 E CB -0.626 28.999 29.700 -0.125 0.000 0.750 14 E HN 0.484 nan 8.360 nan 0.000 0.477 15 Q N -1.654 118.111 119.800 -0.059 0.000 2.155 15 Q HA 0.105 4.445 4.340 0.001 0.000 0.220 15 Q C 0.466 176.601 176.000 0.223 0.000 0.819 15 Q CA -0.301 55.542 55.803 0.068 0.000 1.032 15 Q CB -0.539 28.240 28.738 0.069 0.000 1.151 15 Q HN 0.107 nan 8.270 nan 0.000 0.487 16 W N 1.650 122.980 121.300 0.050 0.000 2.392 16 W HA -0.062 4.599 4.660 0.001 0.000 0.279 16 W C 1.958 178.549 176.519 0.119 0.000 1.225 16 W CA 1.232 58.635 57.345 0.097 0.000 1.233 16 W CB -0.821 28.645 29.460 0.011 0.000 1.122 16 W HN 0.508 nan 8.180 nan 0.000 0.561 17 S N -0.045 115.821 115.700 0.277 0.000 2.442 17 S HA -0.201 4.270 4.470 0.001 0.000 0.236 17 S C 1.674 176.335 174.600 0.101 0.000 1.007 17 S CA 1.251 59.551 58.200 0.168 0.000 0.965 17 S CB -0.445 62.818 63.200 0.105 0.000 0.773 17 S HN 0.315 nan 8.310 nan 0.000 0.504 18 K N 0.967 121.423 120.400 0.094 0.000 2.026 18 K HA 0.089 4.409 4.320 0.001 0.000 0.208 18 K C 1.982 178.554 176.600 -0.046 0.000 1.048 18 K CA 1.530 57.835 56.287 0.030 0.000 0.929 18 K CB -0.350 32.175 32.500 0.042 0.000 0.713 18 K HN 0.389 nan 8.250 nan 0.000 0.439 19 L N -0.769 120.392 121.223 -0.103 0.000 2.354 19 L HA 0.029 4.370 4.340 0.001 0.000 0.212 19 L C 0.060 176.496 176.870 -0.724 0.000 1.091 19 L CA 0.261 54.844 54.840 -0.428 0.000 0.828 19 L CB 0.344 42.063 42.059 -0.566 0.000 0.973 19 L HN 0.114 nan 8.230 nan 0.000 0.461 20 Y N -1.485 118.792 120.300 -0.037 0.000 2.705 20 Y HA 0.306 4.856 4.550 0.000 0.000 0.355 20 Y C -1.880 174.010 175.900 -0.015 0.000 1.039 20 Y CA -2.102 55.957 58.100 -0.069 0.000 1.233 20 Y CB 0.421 38.778 38.460 -0.172 0.000 1.103 20 Y HN -0.131 nan 8.280 nan 0.000 0.624 21 P HA -0.235 nan 4.420 nan 0.000 0.218 21 P C 1.702 179.051 177.300 0.081 0.000 1.146 21 P CA 1.283 64.422 63.100 0.066 0.000 0.820 21 P CB 0.344 32.065 31.700 0.035 0.000 0.778 22 I N -0.657 119.969 120.570 0.093 0.000 2.850 22 I HA -0.133 4.038 4.170 0.001 0.000 0.266 22 I C 1.834 178.003 176.117 0.087 0.000 1.257 22 I CA 0.440 61.791 61.300 0.086 0.000 1.465 22 I CB -0.962 37.094 38.000 0.094 0.000 1.091 22 I HN -0.156 nan 8.210 nan 0.000 0.467 23 A N -0.095 122.790 122.820 0.108 0.000 2.024 23 A HA -0.194 4.126 4.320 0.001 0.000 0.220 23 A C 1.886 179.525 177.584 0.091 0.000 1.164 23 A CA 1.864 53.976 52.037 0.124 0.000 0.643 23 A CB -0.941 18.177 19.000 0.197 0.000 0.806 23 A HN 0.644 nan 8.150 nan 0.000 0.451 24 N N -0.471 118.274 118.700 0.075 0.000 2.279 24 N HA 0.262 5.002 4.740 0.001 0.000 0.226 24 N C 0.798 176.338 175.510 0.050 0.000 1.126 24 N CA -0.092 52.990 53.050 0.053 0.000 0.846 24 N CB 0.408 38.922 38.487 0.044 0.000 1.050 24 N HN 0.453 nan 8.380 nan 0.000 0.502 25 G N 0.177 109.013 108.800 0.060 0.000 2.611 25 G HA2 -0.044 3.917 3.960 0.001 0.000 0.273 25 G HA3 -0.044 3.917 3.960 0.001 0.000 0.273 25 G C 0.713 175.647 174.900 0.058 0.000 1.305 25 G CA -0.318 44.819 45.100 0.061 0.000 1.010 25 G HN 0.238 nan 8.290 nan 0.000 0.509 26 N N 0.056 118.793 118.700 0.061 0.000 2.280 26 N HA 0.011 4.751 4.740 0.001 0.000 0.192 26 N C 0.191 175.750 175.510 0.082 0.000 1.109 26 N CA 0.126 53.212 53.050 0.060 0.000 0.855 26 N CB 0.456 38.975 38.487 0.052 0.000 0.974 26 N HN 0.362 nan 8.380 nan 0.000 0.482 27 N N 1.021 119.782 118.700 0.101 0.000 2.571 27 N HA 0.098 4.838 4.740 0.001 0.000 0.298 27 N C -0.536 175.073 175.510 0.165 0.000 1.671 27 N CA -0.109 53.026 53.050 0.142 0.000 0.900 27 N CB 1.014 39.583 38.487 0.137 0.000 1.365 27 N HN 0.066 nan 8.380 nan 0.000 0.493 28 Q N 0.483 120.363 119.800 0.133 0.000 2.260 28 Q HA 0.423 4.763 4.340 0.001 0.000 0.242 28 Q C -0.070 176.009 176.000 0.132 0.000 0.932 28 Q CA 0.112 55.989 55.803 0.125 0.000 0.891 28 Q CB 1.798 30.585 28.738 0.080 0.000 1.222 28 Q HN 0.068 nan 8.270 nan 0.000 0.453 29 S N 2.035 117.802 115.700 0.111 0.000 2.599 29 S HA 0.659 5.130 4.470 0.001 0.000 0.294 29 S C -2.345 172.190 174.600 -0.109 0.000 1.094 29 S CA -1.135 57.063 58.200 -0.003 0.000 0.931 29 S CB 2.050 65.240 63.200 -0.017 0.000 1.093 29 S HN 0.451 nan 8.310 nan 0.000 0.488 30 P HA 0.493 nan 4.420 nan 0.000 0.289 30 P C -0.902 176.157 177.300 -0.402 0.000 1.299 30 P CA -0.397 62.293 63.100 -0.683 0.000 0.766 30 P CB 0.530 31.624 31.700 -1.011 0.000 1.226 31 V N -4.453 115.207 119.914 -0.424 0.000 3.181 31 V HA 0.587 4.707 4.120 0.001 0.000 0.308 31 V C -1.072 174.887 176.094 -0.224 0.000 1.214 31 V CA -1.061 61.062 62.300 -0.296 0.000 1.053 31 V CB 1.520 33.084 31.823 -0.431 0.000 1.069 31 V HN 0.454 nan 8.190 nan 0.000 0.441 32 D N 0.633 120.914 120.400 -0.199 0.000 2.225 32 D HA 0.507 5.148 4.640 0.001 0.000 0.248 32 D C -0.463 175.700 176.300 -0.228 0.000 1.096 32 D CA -0.314 53.589 54.000 -0.161 0.000 0.863 32 D CB 1.157 41.885 40.800 -0.119 0.000 1.156 32 D HN 0.678 nan 8.370 nan 0.000 0.450 33 I N 4.202 124.611 120.570 -0.268 0.000 2.291 33 I HA 0.168 4.338 4.170 0.001 0.000 0.290 33 I C 0.334 176.249 176.117 -0.337 0.000 1.050 33 I CA -0.716 60.337 61.300 -0.412 0.000 1.245 33 I CB 0.772 38.340 38.000 -0.721 0.000 1.405 33 I HN 0.114 nan 8.210 nan 0.000 0.478 34 K N 5.334 125.584 120.400 -0.250 0.000 2.250 34 K HA 0.138 4.459 4.320 0.001 0.000 0.285 34 K C 1.369 177.879 176.600 -0.151 0.000 1.097 34 K CA -0.043 56.148 56.287 -0.160 0.000 0.913 34 K CB 1.139 33.572 32.500 -0.112 0.000 1.179 34 K HN 0.715 nan 8.250 nan 0.000 0.462 35 T N -1.417 113.069 114.554 -0.113 0.000 2.778 35 T HA -0.209 4.141 4.350 0.001 0.000 0.269 35 T C 1.707 176.412 174.700 0.009 0.000 1.050 35 T CA 1.927 64.017 62.100 -0.017 0.000 1.137 35 T CB -0.058 68.873 68.868 0.105 0.000 0.860 35 T HN 0.413 nan 8.240 nan 0.000 0.468 36 S N 0.498 116.194 115.700 -0.007 0.000 2.561 36 S HA 0.092 4.562 4.470 0.001 0.000 0.225 36 S C 1.668 176.258 174.600 -0.017 0.000 0.977 36 S CA 0.676 58.874 58.200 -0.003 0.000 0.926 36 S CB -0.176 63.022 63.200 -0.004 0.000 0.769 36 S HN 0.517 nan 8.310 nan 0.000 0.533 37 E N 1.911 122.089 120.200 -0.037 0.000 2.498 37 E HA 0.146 4.497 4.350 0.001 0.000 0.203 37 E C 0.471 177.046 176.600 -0.042 0.000 1.013 37 E CA 0.124 56.499 56.400 -0.042 0.000 0.927 37 E CB 0.469 30.134 29.700 -0.058 0.000 1.012 37 E HN 0.713 nan 8.360 nan 0.000 0.482 38 T N -0.686 113.844 114.554 -0.039 0.000 2.899 38 T HA 0.313 4.663 4.350 0.001 0.000 0.295 38 T C 0.105 174.799 174.700 -0.011 0.000 1.033 38 T CA -0.770 61.317 62.100 -0.020 0.000 1.084 38 T CB 1.141 70.025 68.868 0.026 0.000 0.979 38 T HN 0.108 nan 8.240 nan 0.000 0.532 39 K N 1.109 121.504 120.400 -0.009 0.000 2.345 39 K HA 0.331 4.652 4.320 0.001 0.000 0.255 39 K C -0.590 175.992 176.600 -0.031 0.000 0.934 39 K CA -0.982 55.298 56.287 -0.012 0.000 0.801 39 K CB 1.356 33.849 32.500 -0.012 0.000 1.137 39 K HN 0.797 nan 8.250 nan 0.000 0.424 40 H N 2.676 121.679 119.070 -0.111 0.000 2.722 40 H HA 0.071 4.628 4.556 0.002 0.000 0.328 40 H C -1.237 174.031 175.328 -0.099 0.000 1.067 40 H CA 0.380 56.341 56.048 -0.145 0.000 1.447 40 H CB 1.249 30.919 29.762 -0.153 0.000 1.469 40 H HN 0.786 nan 8.280 nan 0.000 0.544 41 D N 3.940 123.928 120.400 -0.687 0.000 2.440 41 D HA 0.017 4.658 4.640 0.001 0.000 0.239 41 D C 1.216 177.175 176.300 -0.569 0.000 1.084 41 D CA -0.384 53.350 54.000 -0.443 0.000 0.843 41 D CB 1.423 42.071 40.800 -0.253 0.000 1.097 41 D HN 0.743 nan 8.370 nan 0.000 0.531 42 T N -0.007 114.359 114.554 -0.313 0.000 2.977 42 T HA -0.163 4.187 4.350 0.001 0.000 0.271 42 T C 1.604 176.247 174.700 -0.096 0.000 1.105 42 T CA 1.342 63.363 62.100 -0.132 0.000 1.116 42 T CB -0.161 68.715 68.868 0.013 0.000 0.878 42 T HN 0.258 nan 8.240 nan 0.000 0.509 43 S N 0.736 116.374 115.700 -0.104 0.000 2.561 43 S HA 0.234 4.705 4.470 0.001 0.000 0.225 43 S C 0.699 175.266 174.600 -0.055 0.000 0.977 43 S CA -0.443 57.721 58.200 -0.060 0.000 0.926 43 S CB -0.803 62.368 63.200 -0.048 0.000 0.769 43 S HN 0.562 nan 8.310 nan 0.000 0.533 44 L N 2.600 123.768 121.223 -0.091 0.000 2.385 44 L HA 0.294 4.634 4.340 0.001 0.000 0.281 44 L C 0.493 177.383 176.870 0.033 0.000 1.106 44 L CA -0.224 54.599 54.840 -0.027 0.000 0.856 44 L CB 0.433 42.432 42.059 -0.100 0.000 1.186 44 L HN 0.144 nan 8.230 nan 0.000 0.453 45 K N 4.242 124.682 120.400 0.068 0.000 2.102 45 K HA 0.371 4.692 4.320 0.001 0.000 0.244 45 K C -2.247 174.440 176.600 0.145 0.000 1.021 45 K CA -1.661 54.670 56.287 0.073 0.000 0.913 45 K CB 0.377 32.903 32.500 0.042 0.000 1.062 45 K HN 0.231 nan 8.250 nan 0.000 0.485 46 P HA 0.066 nan 4.420 nan 0.000 0.272 46 P C -0.513 176.822 177.300 0.058 0.000 1.223 46 P CA 0.046 63.223 63.100 0.128 0.000 0.784 46 P CB 0.407 32.144 31.700 0.061 0.000 0.923 47 I N 0.942 121.516 120.570 0.008 0.000 2.529 47 I HA 0.147 4.318 4.170 0.001 0.000 0.284 47 I C 0.736 176.790 176.117 -0.105 0.000 1.082 47 I CA 0.389 61.607 61.300 -0.136 0.000 1.406 47 I CB 0.655 38.497 38.000 -0.263 0.000 1.405 47 I HN 0.234 nan 8.210 nan 0.000 0.548 48 S N 6.587 122.215 115.700 -0.119 0.000 2.596 48 S HA 0.565 5.036 4.470 0.001 0.000 0.318 48 S C -0.725 173.751 174.600 -0.207 0.000 1.097 48 S CA -0.676 57.444 58.200 -0.132 0.000 1.080 48 S CB 0.834 63.980 63.200 -0.091 0.000 0.991 48 S HN 0.412 nan 8.310 nan 0.000 0.471 49 V N 3.336 123.075 119.914 -0.292 0.000 2.409 49 V HA 0.867 4.988 4.120 0.001 0.000 0.291 49 V C -0.176 175.586 176.094 -0.554 0.000 1.020 49 V CA -0.687 61.289 62.300 -0.541 0.000 0.848 49 V CB 1.071 32.459 31.823 -0.724 0.000 0.990 49 V HN 0.868 nan 8.190 nan 0.000 0.430 50 S N 4.631 120.034 115.700 -0.494 0.000 2.542 50 S HA 0.678 5.149 4.470 0.001 0.000 0.245 50 S C -1.050 173.465 174.600 -0.141 0.000 1.325 50 S CA -0.587 57.450 58.200 -0.272 0.000 1.176 50 S CB 0.127 63.248 63.200 -0.131 0.000 1.045 50 S HN 0.651 nan 8.310 nan 0.000 0.481 51 Y N 1.643 121.917 120.300 -0.044 0.000 2.387 51 Y HA 0.566 5.116 4.550 0.000 0.000 0.330 51 Y C 0.519 176.417 175.900 -0.002 0.000 1.133 51 Y CA -1.827 56.250 58.100 -0.038 0.000 1.152 51 Y CB 0.874 39.289 38.460 -0.076 0.000 1.215 51 Y HN 0.593 nan 8.280 nan 0.000 0.466 52 N N 4.630 123.455 118.700 0.208 0.000 2.437 52 N HA 0.214 4.955 4.740 0.001 0.000 0.259 52 N C -1.999 173.625 175.510 0.190 0.000 0.983 52 N CA -2.316 50.824 53.050 0.151 0.000 0.937 52 N CB 1.737 40.298 38.487 0.124 0.000 1.122 52 N HN 0.283 nan 8.380 nan 0.000 0.499 53 P HA -0.126 nan 4.420 nan 0.000 0.221 53 P C 0.648 178.070 177.300 0.204 0.000 1.145 53 P CA 0.817 64.033 63.100 0.193 0.000 0.795 53 P CB 0.271 32.043 31.700 0.119 0.000 0.775 54 A N 0.060 122.975 122.820 0.159 0.000 2.235 54 A HA -0.011 4.310 4.320 0.001 0.000 0.208 54 A C 1.989 179.669 177.584 0.160 0.000 1.172 54 A CA 1.468 53.585 52.037 0.133 0.000 0.786 54 A CB -1.372 17.686 19.000 0.097 0.000 0.804 54 A HN 0.373 nan 8.150 nan 0.000 0.479 55 T N -2.655 112.042 114.554 0.238 0.000 3.081 55 T HA 0.460 4.811 4.350 0.001 0.000 0.255 55 T C 0.913 175.789 174.700 0.293 0.000 1.113 55 T CA 0.392 62.664 62.100 0.287 0.000 1.082 55 T CB -0.405 68.671 68.868 0.346 0.000 0.939 55 T HN 0.567 nan 8.240 nan 0.000 0.506 56 A N 1.314 124.264 122.820 0.216 0.000 2.511 56 A HA 0.429 4.750 4.320 0.001 0.000 0.242 56 A C 1.250 178.774 177.584 -0.100 0.000 1.069 56 A CA -0.083 51.823 52.037 -0.219 0.000 0.763 56 A CB 0.318 19.360 19.000 0.069 0.000 1.001 56 A HN 0.476 nan 8.150 nan 0.000 0.498 57 K N 0.784 121.073 120.400 -0.186 0.000 2.509 57 K HA 0.215 4.535 4.320 0.001 0.000 0.205 57 K C 0.263 176.866 176.600 0.005 0.000 1.336 57 K CA 0.596 56.860 56.287 -0.038 0.000 0.912 57 K CB 0.422 32.918 32.500 -0.006 0.000 1.568 57 K HN 0.833 nan 8.250 nan 0.000 0.475 58 E N 0.370 120.551 120.200 -0.032 0.000 2.392 58 E HA 0.322 4.673 4.350 0.001 0.000 0.279 58 E C -1.895 174.664 176.600 -0.069 0.000 0.964 58 E CA -0.676 55.728 56.400 0.006 0.000 0.777 58 E CB 2.143 31.849 29.700 0.009 0.000 1.249 58 E HN 0.208 nan 8.360 nan 0.000 0.449 59 I N 4.786 125.330 120.570 -0.043 0.000 2.474 59 I HA 0.593 4.763 4.170 0.001 0.000 0.294 59 I C -1.228 174.868 176.117 -0.034 0.000 1.005 59 I CA -0.831 60.399 61.300 -0.117 0.000 1.113 59 I CB 1.133 39.019 38.000 -0.190 0.000 1.289 59 I HN 0.620 nan 8.210 nan 0.000 0.436 60 I N 7.108 127.674 120.570 -0.007 0.000 2.722 60 I HA 0.380 4.550 4.170 0.001 0.000 0.295 60 I C -1.484 174.618 176.117 -0.026 0.000 1.161 60 I CA -0.716 60.573 61.300 -0.018 0.000 1.032 60 I CB 1.997 39.983 38.000 -0.024 0.000 1.244 60 I HN 0.553 nan 8.210 nan 0.000 0.421 61 N N 6.158 124.830 118.700 -0.046 0.000 2.414 61 N HA 0.202 4.942 4.740 0.001 0.000 0.256 61 N C 0.068 175.490 175.510 -0.147 0.000 1.029 61 N CA -0.269 52.745 53.050 -0.060 0.000 0.948 61 N CB 1.676 40.138 38.487 -0.042 0.000 1.102 61 N HN 0.521 nan 8.380 nan 0.000 0.496 62 V N 1.650 121.393 119.914 -0.285 0.000 3.177 62 V HA 0.464 4.585 4.120 0.001 0.000 0.342 62 V C 1.303 177.189 176.094 -0.348 0.000 1.379 62 V CA 0.379 62.466 62.300 -0.356 0.000 1.191 62 V CB -0.331 31.146 31.823 -0.576 0.000 1.167 62 V HN 0.762 nan 8.190 nan 0.000 0.471 63 G N 2.518 111.177 108.800 -0.235 0.000 2.900 63 G HA2 -0.412 3.549 3.960 0.001 0.000 0.223 63 G HA3 -0.412 3.549 3.960 0.001 0.000 0.223 63 G C 0.749 175.568 174.900 -0.135 0.000 1.293 63 G CA 1.319 46.324 45.100 -0.158 0.000 0.792 63 G HN 1.160 nan 8.290 nan 0.000 0.527 64 H N -0.354 118.624 119.070 -0.152 0.000 2.622 64 H HA 0.739 5.295 4.556 0.001 0.000 0.269 64 H C 0.926 176.171 175.328 -0.140 0.000 0.977 64 H CA 1.132 57.105 56.048 -0.125 0.000 1.179 64 H CB 0.393 30.078 29.762 -0.129 0.000 1.458 64 H HN 0.843 nan 8.280 nan 0.000 0.531 65 S N -0.609 114.806 115.700 -0.476 0.000 2.680 65 S HA 0.483 4.954 4.470 0.001 0.000 0.276 65 S C -2.063 172.434 174.600 -0.171 0.000 1.189 65 S CA -0.540 57.494 58.200 -0.276 0.000 0.909 65 S CB 0.105 63.076 63.200 -0.381 0.000 1.227 65 S HN 0.412 nan 8.310 nan 0.000 0.501 66 F N 0.321 120.191 119.950 -0.133 0.000 2.588 66 F HA 0.837 5.365 4.527 0.002 0.000 0.310 66 F C -0.947 174.854 175.800 0.001 0.000 1.082 66 F CA -0.683 57.223 58.000 -0.157 0.000 0.929 66 F CB 1.062 40.043 39.000 -0.032 0.000 1.254 66 F HN 0.679 nan 8.300 nan 0.000 0.455 67 H N 0.988 120.027 119.070 -0.052 0.000 2.690 67 H HA 0.720 5.277 4.556 0.001 0.000 0.368 67 H C -1.405 173.788 175.328 -0.225 0.000 1.150 67 H CA -1.522 54.413 56.048 -0.189 0.000 1.174 67 H CB 2.675 32.373 29.762 -0.107 0.000 1.684 67 H HN 0.600 nan 8.280 nan 0.000 0.538 68 V N 3.529 123.216 119.914 -0.379 0.000 2.334 68 V HA 0.142 4.263 4.120 0.001 0.000 0.281 68 V C -0.247 175.635 176.094 -0.353 0.000 1.016 68 V CA -0.806 61.123 62.300 -0.619 0.000 0.832 68 V CB 0.851 31.867 31.823 -1.345 0.000 0.999 68 V HN 0.725 nan 8.190 nan 0.000 0.439 69 N N 3.594 122.169 118.700 -0.209 0.000 2.492 69 N HA 0.625 5.365 4.740 0.001 0.000 0.289 69 N C -1.015 174.411 175.510 -0.140 0.000 1.133 69 N CA -0.227 52.821 53.050 -0.003 0.000 0.961 69 N CB 1.982 40.517 38.487 0.081 0.000 1.186 69 N HN 0.367 nan 8.380 nan 0.000 0.493 70 F N 0.114 120.122 119.950 0.096 0.000 2.546 70 F HA 0.289 4.817 4.527 0.001 0.000 0.320 70 F C 0.812 176.698 175.800 0.143 0.000 1.076 70 F CA -0.883 57.189 58.000 0.119 0.000 0.928 70 F CB 1.135 40.185 39.000 0.084 0.000 1.189 70 F HN 0.220 nan 8.300 nan 0.000 0.465 71 E N 1.670 122.037 120.200 0.279 0.000 2.417 71 E HA 0.056 4.406 4.350 0.001 0.000 0.261 71 E C -0.514 176.234 176.600 0.246 0.000 1.000 71 E CA 0.266 56.795 56.400 0.215 0.000 0.919 71 E CB 0.403 30.200 29.700 0.161 0.000 0.955 71 E HN 0.482 nan 8.360 nan 0.000 0.455 72 D N 2.155 122.704 120.400 0.249 0.000 2.804 72 D HA -0.024 4.617 4.640 0.001 0.000 0.308 72 D C 0.158 176.614 176.300 0.260 0.000 1.371 72 D CA -0.288 53.880 54.000 0.279 0.000 0.823 72 D CB -0.406 40.676 40.800 0.469 0.000 1.126 72 D HN 0.392 nan 8.370 nan 0.000 0.467 73 N N 0.370 119.176 118.700 0.177 0.000 2.446 73 N HA -0.010 4.730 4.740 0.001 0.000 0.179 73 N C -0.164 175.410 175.510 0.107 0.000 1.054 73 N CA 0.456 53.594 53.050 0.147 0.000 0.905 73 N CB 0.146 38.698 38.487 0.108 0.000 0.973 73 N HN 0.316 nan 8.380 nan 0.000 0.448 74 D N -2.239 118.205 120.400 0.075 0.000 2.798 74 D HA 0.249 4.889 4.640 0.001 0.000 0.308 74 D C -0.801 175.488 176.300 -0.019 0.000 1.187 74 D CA -0.917 53.099 54.000 0.027 0.000 1.033 74 D CB 0.038 40.857 40.800 0.032 0.000 1.445 74 D HN -0.185 nan 8.370 nan 0.000 0.550 75 N N -0.405 118.272 118.700 -0.037 0.000 2.451 75 N HA 0.163 4.904 4.740 0.001 0.000 0.264 75 N C 0.591 176.093 175.510 -0.015 0.000 1.167 75 N CA -0.048 52.965 53.050 -0.062 0.000 0.898 75 N CB 0.402 38.834 38.487 -0.091 0.000 1.176 75 N HN 0.297 nan 8.380 nan 0.000 0.507 76 R N -0.035 120.477 120.500 0.020 0.000 2.120 76 R HA 0.063 4.404 4.340 0.001 0.000 0.234 76 R C 0.014 176.356 176.300 0.070 0.000 1.123 76 R CA 0.826 56.954 56.100 0.046 0.000 0.975 76 R CB 0.192 30.533 30.300 0.069 0.000 0.866 76 R HN -0.039 nan 8.270 nan 0.000 0.446 77 S N 0.535 116.284 115.700 0.083 0.000 2.640 77 S HA 0.388 4.859 4.470 0.001 0.000 0.320 77 S C -0.610 174.088 174.600 0.163 0.000 1.097 77 S CA -0.797 57.502 58.200 0.166 0.000 1.092 77 S CB 1.768 65.038 63.200 0.118 0.000 0.988 77 S HN 0.132 nan 8.310 nan 0.000 0.470 78 V N 1.371 121.390 119.914 0.176 0.000 3.130 78 V HA 0.837 4.958 4.120 0.001 0.000 0.310 78 V C -1.235 174.895 176.094 0.061 0.000 1.158 78 V CA -1.214 61.150 62.300 0.107 0.000 1.029 78 V CB 1.825 33.636 31.823 -0.021 0.000 1.057 78 V HN 0.599 nan 8.190 nan 0.000 0.436 79 L N 2.710 123.919 121.223 -0.023 0.000 2.322 79 L HA 0.899 5.239 4.340 0.001 0.000 0.281 79 L C -0.336 176.442 176.870 -0.153 0.000 1.014 79 L CA -0.065 54.656 54.840 -0.198 0.000 0.815 79 L CB 1.324 43.040 42.059 -0.573 0.000 1.247 79 L HN 1.087 nan 8.230 nan 0.000 0.421 80 K N 3.109 123.449 120.400 -0.100 0.000 2.499 80 K HA 0.965 5.286 4.320 0.001 0.000 0.277 80 K C -0.168 176.455 176.600 0.037 0.000 1.025 80 K CA -0.585 55.703 56.287 0.001 0.000 0.900 80 K CB 1.325 33.816 32.500 -0.014 0.000 1.494 80 K HN 1.045 nan 8.250 nan 0.000 0.442 81 G N -0.432 108.423 108.800 0.092 0.000 2.568 81 G HA2 0.190 4.151 3.960 0.001 0.000 0.222 81 G HA3 0.190 4.151 3.960 0.001 0.000 0.222 81 G C 0.552 175.462 174.900 0.015 0.000 1.321 81 G CA 0.219 45.346 45.100 0.045 0.000 0.893 81 G HN 1.743 nan 8.290 nan 0.000 0.569 82 G N -0.449 108.325 108.800 -0.044 0.000 2.611 82 G HA2 -0.075 3.886 3.960 0.001 0.000 0.301 82 G HA3 -0.075 3.886 3.960 0.001 0.000 0.301 82 G C -0.363 174.446 174.900 -0.152 0.000 1.233 82 G CA 1.775 46.808 45.100 -0.112 0.000 0.993 82 G HN 1.600 nan 8.290 nan 0.000 0.553 83 P HA 0.300 nan 4.420 nan 0.000 0.257 83 P C -0.132 176.907 177.300 -0.435 0.000 1.281 83 P CA 0.171 63.014 63.100 -0.430 0.000 0.826 83 P CB -0.000 31.407 31.700 -0.488 0.000 1.237 84 F N -0.097 119.838 119.950 -0.025 0.000 2.397 84 F HA 0.328 4.854 4.527 -0.000 0.000 0.331 84 F C 1.827 177.644 175.800 0.028 0.000 1.090 84 F CA -0.513 57.497 58.000 0.018 0.000 1.065 84 F CB 0.814 39.826 39.000 0.020 0.000 1.184 84 F HN -0.292 nan 8.300 nan 0.000 0.499 85 S N -0.614 115.238 115.700 0.253 0.000 2.497 85 S HA 0.059 4.530 4.470 0.001 0.000 0.218 85 S C -0.269 174.389 174.600 0.097 0.000 1.023 85 S CA -0.027 58.248 58.200 0.126 0.000 0.913 85 S CB -0.264 62.985 63.200 0.082 0.000 0.800 85 S HN 0.790 nan 8.310 nan 0.000 0.505 86 D N -0.001 120.471 120.400 0.121 0.000 2.497 86 D HA 0.565 5.206 4.640 0.001 0.000 0.243 86 D C -0.788 175.513 176.300 0.002 0.000 1.039 86 D CA -0.683 53.321 54.000 0.007 0.000 1.052 86 D CB 0.752 41.494 40.800 -0.095 0.000 1.344 86 D HN -0.189 nan 8.370 nan 0.000 0.553 87 S N -0.665 114.970 115.700 -0.108 0.000 2.586 87 S HA 0.393 4.864 4.470 0.001 0.000 0.274 87 S C -1.042 173.393 174.600 -0.274 0.000 1.281 87 S CA -0.525 57.606 58.200 -0.116 0.000 1.035 87 S CB 0.178 63.307 63.200 -0.119 0.000 0.962 87 S HN 0.340 nan 8.310 nan 0.000 0.512 88 Y N 1.009 121.105 120.300 -0.341 0.000 2.364 88 Y HA 0.439 4.990 4.550 0.002 0.000 0.340 88 Y C 0.484 176.238 175.900 -0.243 0.000 0.975 88 Y CA -0.834 57.059 58.100 -0.346 0.000 1.089 88 Y CB 1.119 39.300 38.460 -0.465 0.000 1.192 88 Y HN 0.511 nan 8.280 nan 0.000 0.454 89 R N 3.585 123.914 120.500 -0.286 0.000 2.265 89 R HA 0.370 4.711 4.340 0.001 0.000 0.314 89 R C -0.858 175.410 176.300 -0.053 0.000 1.053 89 R CA -0.835 55.083 56.100 -0.302 0.000 0.931 89 R CB 0.446 30.276 30.300 -0.784 0.000 1.024 89 R HN 0.743 nan 8.270 nan 0.000 0.457 90 L N 6.192 127.422 121.223 0.012 0.000 2.490 90 L HA 0.096 4.437 4.340 0.001 0.000 0.274 90 L C -0.139 176.710 176.870 -0.036 0.000 1.201 90 L CA 0.820 55.513 54.840 -0.246 0.000 0.869 90 L CB 0.430 42.138 42.059 -0.585 0.000 1.123 90 L HN 0.836 nan 8.230 nan 0.000 0.484 91 F N 1.436 121.282 119.950 -0.173 0.000 2.912 91 F HA 0.452 4.980 4.527 0.002 0.000 0.357 91 F C 0.034 175.932 175.800 0.164 0.000 1.003 91 F CA -0.158 57.901 58.000 0.097 0.000 1.132 91 F CB -0.166 38.991 39.000 0.261 0.000 1.055 91 F HN 0.551 nan 8.300 nan 0.000 0.572 92 Q N 0.914 120.433 119.800 -0.469 0.000 2.721 92 Q HA 0.416 4.757 4.340 0.001 0.000 0.282 92 Q C -2.191 173.643 176.000 -0.277 0.000 0.932 92 Q CA -0.801 54.867 55.803 -0.225 0.000 0.816 92 Q CB 2.583 31.135 28.738 -0.310 0.000 1.506 92 Q HN 0.282 nan 8.270 nan 0.000 0.399 93 F N 1.077 120.930 119.950 -0.163 0.000 2.613 93 F HA 0.819 5.346 4.527 0.001 0.000 0.310 93 F C -1.124 174.501 175.800 -0.292 0.000 1.085 93 F CA -0.480 57.331 58.000 -0.314 0.000 0.945 93 F CB 1.529 40.380 39.000 -0.247 0.000 1.298 93 F HN 0.713 nan 8.300 nan 0.000 0.455 94 H N -0.215 118.724 119.070 -0.218 0.000 2.905 94 H HA 0.642 5.198 4.556 0.001 0.000 0.280 94 H C -2.221 172.742 175.328 -0.608 0.000 1.445 94 H CA -1.061 54.724 56.048 -0.438 0.000 1.165 94 H CB 1.691 31.261 29.762 -0.319 0.000 1.857 94 H HN 0.656 nan 8.280 nan 0.000 0.567 95 F N -0.429 119.407 119.950 -0.189 0.000 2.640 95 F HA 0.536 5.064 4.527 0.002 0.000 0.324 95 F C 0.082 175.688 175.800 -0.323 0.000 1.077 95 F CA -0.692 57.212 58.000 -0.160 0.000 0.965 95 F CB 1.892 40.781 39.000 -0.186 0.000 1.351 95 F HN 0.410 nan 8.300 nan 0.000 0.487 96 H N -0.462 118.727 119.070 0.198 0.000 2.768 96 H HA 0.415 4.971 4.556 0.001 0.000 0.371 96 H C -1.559 173.899 175.328 0.217 0.000 1.151 96 H CA -0.881 55.149 56.048 -0.030 0.000 1.165 96 H CB 2.463 32.198 29.762 -0.045 0.000 1.722 96 H HN 0.792 nan 8.280 nan 0.000 0.543 97 W N 0.905 122.312 121.300 0.179 0.000 2.988 97 W HA 0.668 5.329 4.660 0.001 0.000 0.355 97 W C -0.932 175.698 176.519 0.185 0.000 1.233 97 W CA -1.241 56.225 57.345 0.202 0.000 1.176 97 W CB 0.461 30.066 29.460 0.241 0.000 1.477 97 W HN 0.731 nan 8.180 nan 0.000 0.582 98 G N -0.265 108.824 108.800 0.482 0.000 2.932 98 G HA2 0.433 4.393 3.960 0.001 0.000 0.283 98 G HA3 0.433 4.393 3.960 0.001 0.000 0.283 98 G C 0.349 175.504 174.900 0.425 0.000 1.336 98 G CA -0.399 44.914 45.100 0.354 0.000 1.056 98 G HN 0.999 nan 8.290 nan 0.000 0.522 99 S N -1.669 114.216 115.700 0.309 0.000 2.453 99 S HA 0.091 4.561 4.470 0.001 0.000 0.231 99 S C 1.168 175.904 174.600 0.227 0.000 1.005 99 S CA 1.398 59.769 58.200 0.285 0.000 0.949 99 S CB -0.485 62.850 63.200 0.225 0.000 0.774 99 S HN 1.228 nan 8.310 nan 0.000 0.510 100 T N -1.811 112.883 114.554 0.233 0.000 2.812 100 T HA 0.485 4.835 4.350 0.001 0.000 0.294 100 T C 0.001 174.811 174.700 0.182 0.000 1.159 100 T CA -0.864 61.346 62.100 0.183 0.000 1.008 100 T CB 0.902 69.868 68.868 0.163 0.000 1.289 100 T HN -0.096 nan 8.240 nan 0.000 0.514 101 N N 0.355 119.122 118.700 0.112 0.000 2.443 101 N HA -0.057 4.683 4.740 0.001 0.000 0.184 101 N C 1.413 176.940 175.510 0.029 0.000 1.037 101 N CA 0.800 53.900 53.050 0.083 0.000 0.896 101 N CB -0.300 38.213 38.487 0.043 0.000 0.959 101 N HN 0.808 nan 8.380 nan 0.000 0.442 102 E N -0.283 119.903 120.200 -0.024 0.000 2.268 102 E HA -0.108 4.243 4.350 0.001 0.000 0.195 102 E C -0.404 175.838 176.600 -0.596 0.000 0.995 102 E CA 0.793 57.007 56.400 -0.309 0.000 0.836 102 E CB 0.180 29.648 29.700 -0.387 0.000 0.763 102 E HN 0.497 nan 8.360 nan 0.000 0.491 103 H N -3.954 115.163 119.070 0.078 0.000 2.966 103 H HA 0.557 5.113 4.556 0.001 0.000 0.330 103 H C 0.331 175.749 175.328 0.149 0.000 1.292 103 H CA -0.375 55.727 56.048 0.090 0.000 1.127 103 H CB 1.807 31.599 29.762 0.049 0.000 1.863 103 H HN -0.023 nan 8.280 nan 0.000 0.543 104 G N -0.278 108.701 108.800 0.297 0.000 3.611 104 G HA2 -0.120 3.840 3.960 0.001 0.000 0.217 104 G HA3 -0.120 3.840 3.960 0.001 0.000 0.217 104 G C 0.156 175.210 174.900 0.255 0.000 1.023 104 G CA 0.058 45.333 45.100 0.292 0.000 0.887 104 G HN 0.887 nan 8.290 nan 0.000 0.420 105 S N 0.478 116.330 115.700 0.254 0.000 2.600 105 S HA 0.558 5.028 4.470 0.001 0.000 0.265 105 S C 0.815 175.487 174.600 0.119 0.000 1.325 105 S CA 0.693 59.025 58.200 0.219 0.000 1.002 105 S CB 2.000 65.358 63.200 0.264 0.000 0.921 105 S HN 0.364 nan 8.310 nan 0.000 0.554 106 E N 0.470 120.704 120.200 0.056 0.000 2.094 106 E HA 0.055 4.406 4.350 0.001 0.000 0.193 106 E C -0.066 176.440 176.600 -0.156 0.000 0.950 106 E CA 0.389 56.732 56.400 -0.094 0.000 0.842 106 E CB -0.183 29.394 29.700 -0.205 0.000 0.816 106 E HN 0.769 nan 8.360 nan 0.000 0.465 107 H N 0.619 119.674 119.070 -0.024 0.000 2.607 107 H HA 0.150 4.707 4.556 0.001 0.000 0.367 107 H C 0.117 175.445 175.328 -0.000 0.000 1.181 107 H CA 0.510 56.523 56.048 -0.059 0.000 1.402 107 H CB 0.968 30.694 29.762 -0.060 0.000 1.474 107 H HN 0.037 nan 8.280 nan 0.000 0.596 108 T N -1.267 113.335 114.554 0.080 0.000 2.906 108 T HA 0.621 4.971 4.350 0.001 0.000 0.295 108 T C -1.023 173.692 174.700 0.025 0.000 1.075 108 T CA -0.997 61.159 62.100 0.093 0.000 1.005 108 T CB 1.182 70.082 68.868 0.053 0.000 1.136 108 T HN 0.280 nan 8.240 nan 0.000 0.498 109 V N 2.369 122.329 119.914 0.078 0.000 2.376 109 V HA 0.386 4.506 4.120 0.001 0.000 0.287 109 V C -0.439 175.664 176.094 0.015 0.000 1.015 109 V CA -0.580 61.711 62.300 -0.014 0.000 0.834 109 V CB 0.890 32.750 31.823 0.062 0.000 1.001 109 V HN 1.137 nan 8.190 nan 0.000 0.428 110 D N 4.384 124.754 120.400 -0.050 0.000 2.772 110 D HA -0.200 4.441 4.640 0.001 0.000 0.233 110 D C 1.352 177.647 176.300 -0.008 0.000 1.143 110 D CA 1.697 55.681 54.000 -0.026 0.000 0.700 110 D CB -0.994 39.809 40.800 0.004 0.000 1.076 110 D HN 1.400 nan 8.370 nan 0.000 0.430 111 G N -2.085 106.708 108.800 -0.011 0.000 2.179 111 G HA2 -0.347 3.614 3.960 0.001 0.000 0.260 111 G HA3 -0.347 3.614 3.960 0.001 0.000 0.260 111 G C 0.437 175.347 174.900 0.018 0.000 0.977 111 G CA 0.311 45.410 45.100 -0.002 0.000 0.641 111 G HN 0.607 nan 8.290 nan 0.000 0.533 112 V N 1.625 121.564 119.914 0.041 0.000 2.461 112 V HA 0.424 4.544 4.120 0.001 0.000 0.275 112 V C 0.641 176.797 176.094 0.103 0.000 1.047 112 V CA -0.172 62.147 62.300 0.032 0.000 0.955 112 V CB 1.390 33.221 31.823 0.013 0.000 0.988 112 V HN 0.335 nan 8.190 nan 0.000 0.471 113 K N 4.163 124.588 120.400 0.042 0.000 2.130 113 K HA 0.572 4.893 4.320 0.001 0.000 0.268 113 K C -1.237 175.406 176.600 0.072 0.000 0.983 113 K CA -0.502 55.863 56.287 0.129 0.000 0.893 113 K CB 1.368 33.920 32.500 0.088 0.000 1.066 113 K HN 0.483 nan 8.250 nan 0.000 0.450 114 Y N -0.273 120.076 120.300 0.083 0.000 2.596 114 Y HA 0.108 4.659 4.550 0.001 0.000 0.326 114 Y C 1.596 177.570 175.900 0.124 0.000 1.167 114 Y CA -0.572 57.588 58.100 0.100 0.000 1.246 114 Y CB 1.535 40.074 38.460 0.132 0.000 1.347 114 Y HN 0.604 nan 8.280 nan 0.000 0.515 115 S N -0.010 115.863 115.700 0.289 0.000 2.436 115 S HA 0.314 4.785 4.470 0.001 0.000 0.228 115 S C 0.298 175.101 174.600 0.340 0.000 1.014 115 S CA 0.887 59.240 58.200 0.256 0.000 0.950 115 S CB -0.101 63.219 63.200 0.200 0.000 0.784 115 S HN 0.661 nan 8.310 nan 0.000 0.504 116 A N 0.361 123.405 122.820 0.373 0.000 2.536 116 A HA 0.762 5.082 4.320 0.001 0.000 0.293 116 A C -1.503 176.301 177.584 0.366 0.000 1.119 116 A CA -0.704 51.586 52.037 0.423 0.000 0.654 116 A CB 1.225 20.534 19.000 0.516 0.000 1.291 116 A HN 0.134 nan 8.150 nan 0.000 0.439 117 E N -0.402 120.018 120.200 0.367 0.000 2.335 117 E HA 0.513 4.864 4.350 0.001 0.000 0.280 117 E C -2.084 174.632 176.600 0.193 0.000 0.918 117 E CA -0.622 55.929 56.400 0.252 0.000 0.765 117 E CB 1.900 31.701 29.700 0.168 0.000 1.218 117 E HN 0.847 nan 8.360 nan 0.000 0.425 118 L N 4.031 125.340 121.223 0.143 0.000 2.309 118 L HA 0.495 4.835 4.340 0.001 0.000 0.282 118 L C -1.513 175.349 176.870 -0.013 0.000 1.036 118 L CA -0.059 54.721 54.840 -0.100 0.000 0.806 118 L CB 1.166 43.192 42.059 -0.055 0.000 1.220 118 L HN 0.643 nan 8.230 nan 0.000 0.429 119 H N 3.685 122.587 119.070 -0.279 0.000 2.609 119 H HA 0.606 5.163 4.556 0.002 0.000 0.344 119 H C -1.213 173.885 175.328 -0.383 0.000 1.040 119 H CA -1.140 54.759 56.048 -0.248 0.000 1.216 119 H CB 1.993 31.580 29.762 -0.291 0.000 1.529 119 H HN 0.439 nan 8.280 nan 0.000 0.519 120 V N 3.000 122.841 119.914 -0.122 0.000 2.350 120 V HA 0.475 4.595 4.120 0.001 0.000 0.285 120 V C 0.003 175.887 176.094 -0.350 0.000 1.014 120 V CA -0.654 61.505 62.300 -0.234 0.000 0.831 120 V CB 1.012 32.759 31.823 -0.128 0.000 1.000 120 V HN 0.853 nan 8.190 nan 0.000 0.433 121 A N 4.334 126.784 122.820 -0.616 0.000 2.312 121 A HA 0.917 5.238 4.320 0.001 0.000 0.328 121 A C -0.696 176.387 177.584 -0.836 0.000 1.158 121 A CA -0.311 51.340 52.037 -0.643 0.000 0.821 121 A CB 0.611 19.155 19.000 -0.760 0.000 1.170 121 A HN 0.969 nan 8.150 nan 0.000 0.490 122 H N 0.024 119.094 119.070 0.001 0.000 2.980 122 H HA 0.693 5.249 4.556 0.001 0.000 0.367 122 H C -0.877 174.794 175.328 0.571 0.000 1.206 122 H CA -0.646 55.578 56.048 0.294 0.000 1.126 122 H CB 1.090 30.886 29.762 0.057 0.000 1.838 122 H HN 0.899 nan 8.280 nan 0.000 0.552 123 W N 0.363 121.930 121.300 0.445 0.000 2.864 123 W HA 0.437 5.096 4.660 -0.002 0.000 0.343 123 W C -0.861 175.654 176.519 -0.007 0.000 1.109 123 W CA -0.858 56.616 57.345 0.214 0.000 1.192 123 W CB 1.219 30.658 29.460 -0.036 0.000 1.426 123 W HN 0.464 nan 8.180 nan 0.000 0.529 124 N N 2.211 120.966 118.700 0.092 0.000 2.434 124 N HA -0.032 4.708 4.740 0.001 0.000 0.273 124 N C 1.081 176.522 175.510 -0.115 0.000 1.210 124 N CA 0.545 53.310 53.050 -0.475 0.000 0.992 124 N CB 0.597 38.874 38.487 -0.350 0.000 1.355 124 N HN 0.469 nan 8.380 nan 0.000 0.495 125 S N 1.502 116.909 115.700 -0.488 0.000 2.603 125 S HA 0.063 4.533 4.470 0.001 0.000 0.220 125 S C 1.591 176.056 174.600 -0.225 0.000 0.967 125 S CA 0.262 58.219 58.200 -0.405 0.000 0.920 125 S CB 0.245 62.971 63.200 -0.790 0.000 0.773 125 S HN 0.438 nan 8.310 nan 0.000 0.529 126 A N 1.765 124.405 122.820 -0.299 0.000 1.975 126 A HA 0.270 4.591 4.320 0.001 0.000 0.215 126 A C 2.113 179.545 177.584 -0.253 0.000 1.170 126 A CA 0.934 52.825 52.037 -0.244 0.000 0.656 126 A CB -0.236 18.611 19.000 -0.255 0.000 0.821 126 A HN 0.493 nan 8.150 nan 0.000 0.449 127 K N -2.402 117.764 120.400 -0.391 0.000 2.367 127 K HA 0.202 4.522 4.320 0.001 0.000 0.195 127 K C -0.848 175.317 176.600 -0.725 0.000 1.060 127 K CA 0.011 55.931 56.287 -0.611 0.000 1.022 127 K CB 0.316 32.285 32.500 -0.885 0.000 0.894 127 K HN 0.420 nan 8.250 nan 0.000 0.540 128 Y N -1.153 119.173 120.300 0.044 0.000 2.602 128 Y HA 0.297 4.846 4.550 -0.003 0.000 0.342 128 Y C 0.830 176.850 175.900 0.199 0.000 1.029 128 Y CA -1.188 56.963 58.100 0.086 0.000 1.080 128 Y CB 2.130 40.629 38.460 0.065 0.000 1.284 128 Y HN -0.257 nan 8.280 nan 0.000 0.485 129 S N -0.151 115.712 115.700 0.272 0.000 2.524 129 S HA 0.180 4.650 4.470 0.001 0.000 0.215 129 S C -0.088 174.568 174.600 0.094 0.000 0.986 129 S CA 0.307 58.636 58.200 0.214 0.000 0.911 129 S CB -0.045 63.215 63.200 0.099 0.000 0.805 129 S HN 0.627 nan 8.310 nan 0.000 0.501 130 S N -0.085 115.424 115.700 -0.319 0.000 2.587 130 S HA 0.483 4.953 4.470 0.001 0.000 0.269 130 S C 0.121 173.833 174.600 -1.479 0.000 1.154 130 S CA -0.809 56.849 58.200 -0.904 0.000 0.824 130 S CB 0.843 63.785 63.200 -0.430 0.000 1.118 130 S HN -0.010 nan 8.310 nan 0.000 0.462 131 L N 1.760 121.965 121.223 -1.697 0.000 2.056 131 L HA 0.238 4.579 4.340 0.001 0.000 0.207 131 L C 2.631 179.062 176.870 -0.733 0.000 1.078 131 L CA 2.661 56.645 54.840 -1.427 0.000 0.749 131 L CB -1.371 39.946 42.059 -1.236 0.000 0.901 131 L HN 0.997 nan 8.230 nan 0.000 0.433 132 A N -0.584 121.909 122.820 -0.544 0.000 1.908 132 A HA -0.300 4.021 4.320 0.001 0.000 0.218 132 A C 2.353 179.737 177.584 -0.333 0.000 1.181 132 A CA 2.017 53.850 52.037 -0.339 0.000 0.627 132 A CB -0.749 18.103 19.000 -0.247 0.000 0.818 132 A HN 0.681 nan 8.150 nan 0.000 0.445 133 E N -0.398 119.578 120.200 -0.374 0.000 2.072 133 E HA 0.001 4.351 4.350 0.001 0.000 0.190 133 E C 2.009 178.290 176.600 -0.532 0.000 0.982 133 E CA 0.878 57.063 56.400 -0.358 0.000 0.803 133 E CB -0.248 29.303 29.700 -0.248 0.000 0.755 133 E HN 0.497 nan 8.360 nan 0.000 0.453 134 A N 1.078 123.572 122.820 -0.544 0.000 2.016 134 A HA 0.116 4.437 4.320 0.001 0.000 0.217 134 A C 2.355 179.714 177.584 -0.374 0.000 1.162 134 A CA 1.155 52.856 52.037 -0.561 0.000 0.662 134 A CB -0.533 18.405 19.000 -0.104 0.000 0.812 134 A HN 0.397 nan 8.150 nan 0.000 0.450 135 A N 0.490 123.114 122.820 -0.327 0.000 2.032 135 A HA -0.134 4.187 4.320 0.001 0.000 0.221 135 A C 2.253 179.660 177.584 -0.294 0.000 1.165 135 A CA 2.259 54.176 52.037 -0.200 0.000 0.645 135 A CB -0.661 18.267 19.000 -0.121 0.000 0.807 135 A HN 1.037 nan 8.150 nan 0.000 0.453 136 S N -1.798 113.591 115.700 -0.518 0.000 2.539 136 S HA 0.225 4.696 4.470 0.001 0.000 0.221 136 S C 0.425 174.785 174.600 -0.400 0.000 0.987 136 S CA -0.506 57.258 58.200 -0.728 0.000 0.929 136 S CB 0.237 62.907 63.200 -0.884 0.000 0.832 136 S HN 0.278 nan 8.310 nan 0.000 0.492 137 K N 1.670 121.872 120.400 -0.329 0.000 2.218 137 K HA 0.551 4.872 4.320 0.001 0.000 0.276 137 K C 1.286 177.860 176.600 -0.044 0.000 1.022 137 K CA 0.244 56.409 56.287 -0.204 0.000 0.946 137 K CB 1.041 33.335 32.500 -0.344 0.000 1.000 137 K HN 0.157 nan 8.250 nan 0.000 0.468 138 A N 2.207 125.039 122.820 0.019 0.000 1.940 138 A HA -0.185 4.136 4.320 0.001 0.000 0.219 138 A C 0.998 178.655 177.584 0.121 0.000 1.176 138 A CA 2.129 54.205 52.037 0.066 0.000 0.631 138 A CB -0.295 18.747 19.000 0.070 0.000 0.814 138 A HN 0.786 nan 8.150 nan 0.000 0.446 139 D N -1.643 118.866 120.400 0.182 0.000 2.463 139 D HA 0.229 4.870 4.640 0.001 0.000 0.224 139 D C 1.195 177.716 176.300 0.368 0.000 1.174 139 D CA 0.575 54.736 54.000 0.269 0.000 0.829 139 D CB -0.592 40.360 40.800 0.254 0.000 0.993 139 D HN 0.224 nan 8.370 nan 0.000 0.497 140 G N 0.298 109.264 108.800 0.277 0.000 2.430 140 G HA2 0.152 4.113 3.960 0.001 0.000 0.216 140 G HA3 0.152 4.113 3.960 0.001 0.000 0.216 140 G C 0.698 175.810 174.900 0.352 0.000 1.146 140 G CA 0.226 45.492 45.100 0.277 0.000 0.793 140 G HN 0.269 nan 8.290 nan 0.000 0.537 141 L N -0.256 121.135 121.223 0.280 0.000 2.323 141 L HA 0.777 5.117 4.340 0.001 0.000 0.265 141 L C -0.605 176.281 176.870 0.027 0.000 1.012 141 L CA -1.163 53.826 54.840 0.249 0.000 0.820 141 L CB 2.475 44.617 42.059 0.139 0.000 1.334 141 L HN 0.022 nan 8.230 nan 0.000 0.427 142 A N 1.817 124.582 122.820 -0.092 0.000 2.375 142 A HA 0.776 5.097 4.320 0.001 0.000 0.295 142 A C -1.241 176.200 177.584 -0.238 0.000 1.066 142 A CA -0.439 51.368 52.037 -0.382 0.000 0.722 142 A CB 1.630 20.007 19.000 -1.039 0.000 1.206 142 A HN 0.343 nan 8.150 nan 0.000 0.435 143 V N 3.745 123.378 119.914 -0.470 0.000 2.588 143 V HA 0.444 4.565 4.120 0.001 0.000 0.304 143 V C -0.291 175.615 176.094 -0.313 0.000 1.042 143 V CA -0.345 61.659 62.300 -0.493 0.000 0.877 143 V CB 1.714 32.888 31.823 -1.082 0.000 0.996 143 V HN 0.789 nan 8.190 nan 0.000 0.425 144 I N 3.613 124.141 120.570 -0.070 0.000 2.331 144 I HA 0.606 4.777 4.170 0.001 0.000 0.292 144 I C 0.828 177.048 176.117 0.171 0.000 0.998 144 I CA 0.015 61.343 61.300 0.046 0.000 1.267 144 I CB 1.516 39.551 38.000 0.058 0.000 1.386 144 I HN 0.751 nan 8.210 nan 0.000 0.476 145 G N 5.509 114.480 108.800 0.285 0.000 2.415 145 G HA2 0.624 4.584 3.960 0.001 0.000 0.327 145 G HA3 0.624 4.584 3.960 0.001 0.000 0.327 145 G C -1.092 173.958 174.900 0.251 0.000 1.182 145 G CA -0.332 45.014 45.100 0.411 0.000 0.924 145 G HN 0.350 nan 8.290 nan 0.000 0.470 146 V N 3.363 123.411 119.914 0.224 0.000 2.483 146 V HA 0.354 4.475 4.120 0.001 0.000 0.297 146 V C 0.143 176.315 176.094 0.129 0.000 1.027 146 V CA -0.682 61.703 62.300 0.142 0.000 0.855 146 V CB 1.439 33.332 31.823 0.116 0.000 0.995 146 V HN 0.651 nan 8.190 nan 0.000 0.424 147 L N 5.390 126.631 121.223 0.030 0.000 2.380 147 L HA 0.459 4.800 4.340 0.001 0.000 0.273 147 L C 0.007 176.899 176.870 0.037 0.000 1.138 147 L CA 0.219 55.008 54.840 -0.084 0.000 0.832 147 L CB 0.597 42.306 42.059 -0.584 0.000 1.124 147 L HN 0.524 nan 8.230 nan 0.000 0.454 148 M N 4.427 124.139 119.600 0.187 0.000 2.114 148 M HA 0.342 4.822 4.480 0.001 0.000 0.332 148 M C -0.458 176.062 176.300 0.366 0.000 1.014 148 M CA -0.277 55.187 55.300 0.273 0.000 0.956 148 M CB 1.656 34.448 32.600 0.321 0.000 1.551 148 M HN 0.397 nan 8.290 nan 0.000 0.427 149 K N 3.243 123.853 120.400 0.350 0.000 2.240 149 K HA 0.433 4.753 4.320 0.001 0.000 0.271 149 K C -0.760 175.943 176.600 0.172 0.000 1.018 149 K CA -0.524 55.953 56.287 0.318 0.000 0.874 149 K CB 1.616 34.312 32.500 0.327 0.000 1.098 149 K HN 0.583 nan 8.250 nan 0.000 0.458 150 V N 4.531 124.518 119.914 0.121 0.000 2.694 150 V HA 0.351 4.472 4.120 0.001 0.000 0.306 150 V C 0.525 176.650 176.094 0.051 0.000 1.054 150 V CA 1.835 64.180 62.300 0.074 0.000 1.161 150 V CB 0.342 32.196 31.823 0.050 0.000 0.916 150 V HN 1.104 nan 8.190 nan 0.000 0.490 151 G N 5.047 113.871 108.800 0.040 0.000 2.609 151 G HA2 0.148 4.108 3.960 0.001 0.000 0.082 151 G HA3 0.148 4.108 3.960 0.001 0.000 0.082 151 G C -0.515 174.397 174.900 0.021 0.000 1.075 151 G CA -0.433 44.685 45.100 0.030 0.000 1.172 151 G HN 0.631 nan 8.290 nan 0.000 0.532 152 E N 0.735 120.950 120.200 0.024 0.000 2.404 152 E HA 0.480 4.830 4.350 0.001 0.000 0.261 152 E C 0.534 177.142 176.600 0.014 0.000 1.074 152 E CA 0.124 56.534 56.400 0.016 0.000 0.917 152 E CB 1.259 30.971 29.700 0.020 0.000 0.965 152 E HN 0.694 nan 8.360 nan 0.000 0.433 153 A N 3.080 125.901 122.820 0.002 0.000 2.511 153 A HA -0.013 4.308 4.320 0.001 0.000 0.242 153 A C 0.179 177.771 177.584 0.012 0.000 1.069 153 A CA -0.179 51.854 52.037 -0.007 0.000 0.763 153 A CB 0.113 19.102 19.000 -0.018 0.000 1.001 153 A HN 0.526 nan 8.150 nan 0.000 0.498 154 N N 3.287 121.997 118.700 0.017 0.000 2.485 154 N HA 0.249 4.990 4.740 0.001 0.000 0.243 154 N C -1.694 173.846 175.510 0.050 0.000 0.987 154 N CA -2.142 50.936 53.050 0.047 0.000 0.940 154 N CB 1.416 39.947 38.487 0.074 0.000 1.122 154 N HN 0.338 nan 8.380 nan 0.000 0.509 155 P HA -0.112 nan 4.420 nan 0.000 0.222 155 P C 0.693 178.052 177.300 0.098 0.000 1.147 155 P CA 0.831 63.967 63.100 0.059 0.000 0.790 155 P CB 0.537 32.267 31.700 0.049 0.000 0.780 156 K N -0.020 120.452 120.400 0.120 0.000 2.280 156 K HA -0.010 4.311 4.320 0.001 0.000 0.202 156 K C 2.066 178.817 176.600 0.252 0.000 1.047 156 K CA 0.794 57.189 56.287 0.179 0.000 0.942 156 K CB -0.606 31.992 32.500 0.164 0.000 0.739 156 K HN 0.351 nan 8.250 nan 0.000 0.457 157 L N 0.389 121.730 121.223 0.195 0.000 2.509 157 L HA -0.009 4.332 4.340 0.001 0.000 0.222 157 L C 2.569 179.526 176.870 0.145 0.000 1.123 157 L CA 0.234 55.196 54.840 0.204 0.000 0.856 157 L CB -0.286 41.839 42.059 0.110 0.000 0.985 157 L HN 0.199 nan 8.230 nan 0.000 0.456 158 Q N 1.102 120.968 119.800 0.110 0.000 2.062 158 Q HA -0.315 4.026 4.340 0.001 0.000 0.209 158 Q C 2.164 178.216 176.000 0.086 0.000 0.996 158 Q CA 2.206 58.050 55.803 0.069 0.000 0.859 158 Q CB 0.085 28.859 28.738 0.060 0.000 0.920 158 Q HN 0.155 nan 8.270 nan 0.000 0.415 159 K N -0.432 120.049 120.400 0.135 0.000 2.032 159 K HA -0.146 4.175 4.320 0.001 0.000 0.209 159 K C 1.787 178.493 176.600 0.177 0.000 1.048 159 K CA 1.725 58.079 56.287 0.111 0.000 0.927 159 K CB -0.505 32.060 32.500 0.108 0.000 0.712 159 K HN 0.176 nan 8.250 nan 0.000 0.441 160 V N 0.904 120.955 119.914 0.228 0.000 2.307 160 V HA -0.226 3.895 4.120 0.001 0.000 0.245 160 V C 2.316 178.470 176.094 0.100 0.000 1.045 160 V CA 1.851 64.305 62.300 0.256 0.000 1.024 160 V CB -0.447 31.610 31.823 0.389 0.000 0.651 160 V HN 0.277 nan 8.190 nan 0.000 0.449 161 L N -0.100 121.151 121.223 0.047 0.000 2.083 161 L HA -0.191 4.150 4.340 0.001 0.000 0.209 161 L C 2.298 179.126 176.870 -0.070 0.000 1.083 161 L CA 1.521 56.319 54.840 -0.070 0.000 0.752 161 L CB -0.768 41.219 42.059 -0.120 0.000 0.899 161 L HN 0.351 nan 8.230 nan 0.000 0.433 162 D N 0.153 120.542 120.400 -0.019 0.000 2.264 162 D HA -0.100 4.540 4.640 0.001 0.000 0.208 162 D C 2.111 178.401 176.300 -0.017 0.000 0.966 162 D CA 1.260 55.247 54.000 -0.021 0.000 0.864 162 D CB 0.129 40.926 40.800 -0.004 0.000 0.933 162 D HN 0.326 nan 8.370 nan 0.000 0.499 163 A N 0.361 123.190 122.820 0.016 0.000 2.119 163 A HA 0.023 4.344 4.320 0.001 0.000 0.216 163 A C 2.245 179.789 177.584 -0.066 0.000 1.152 163 A CA 0.168 52.223 52.037 0.030 0.000 0.708 163 A CB -0.427 18.690 19.000 0.195 0.000 0.805 163 A HN 0.173 nan 8.150 nan 0.000 0.460 164 L N -0.113 121.021 121.223 -0.149 0.000 2.131 164 L HA -0.263 4.078 4.340 0.001 0.000 0.210 164 L C 2.702 179.490 176.870 -0.136 0.000 1.092 164 L CA 1.548 56.257 54.840 -0.218 0.000 0.759 164 L CB -0.654 41.232 42.059 -0.287 0.000 0.903 164 L HN 0.603 nan 8.230 nan 0.000 0.435 165 Q N 0.481 120.224 119.800 -0.095 0.000 2.364 165 Q HA -0.114 4.226 4.340 0.001 0.000 0.209 165 Q C 1.759 177.726 176.000 -0.054 0.000 0.977 165 Q CA 1.576 57.337 55.803 -0.069 0.000 0.885 165 Q CB -0.578 28.127 28.738 -0.055 0.000 0.941 165 Q HN 0.375 nan 8.270 nan 0.000 0.464 166 A N 0.912 123.701 122.820 -0.052 0.000 2.267 166 A HA 0.346 4.666 4.320 0.001 0.000 0.213 166 A C 1.171 178.731 177.584 -0.040 0.000 1.192 166 A CA 0.242 52.257 52.037 -0.036 0.000 0.851 166 A CB -0.110 18.878 19.000 -0.020 0.000 0.881 166 A HN 0.564 nan 8.150 nan 0.000 0.494 167 I N -4.801 115.732 120.570 -0.060 0.000 2.979 167 I HA 0.470 4.641 4.170 0.001 0.000 0.337 167 I C 0.747 176.825 176.117 -0.064 0.000 1.453 167 I CA -0.478 60.786 61.300 -0.059 0.000 0.891 167 I CB 0.667 38.627 38.000 -0.067 0.000 1.887 167 I HN -0.158 nan 8.210 nan 0.000 0.546 168 K N 1.875 122.242 120.400 -0.055 0.000 2.103 168 K HA -0.009 4.312 4.320 0.001 0.000 0.207 168 K C 0.913 177.494 176.600 -0.032 0.000 1.048 168 K CA 2.031 58.290 56.287 -0.048 0.000 0.930 168 K CB -0.129 32.347 32.500 -0.040 0.000 0.716 168 K HN 0.764 nan 8.250 nan 0.000 0.444 169 T N -2.253 112.282 114.554 -0.030 0.000 2.950 169 T HA 0.312 4.663 4.350 0.001 0.000 0.288 169 T C -0.479 174.201 174.700 -0.033 0.000 1.035 169 T CA -1.110 60.974 62.100 -0.026 0.000 1.028 169 T CB 1.519 70.373 68.868 -0.023 0.000 1.109 169 T HN 0.038 nan 8.240 nan 0.000 0.514 170 K N 0.214 120.592 120.400 -0.037 0.000 2.491 170 K HA 0.279 4.600 4.320 0.001 0.000 0.279 170 K C 1.442 178.015 176.600 -0.045 0.000 1.026 170 K CA 1.432 57.689 56.287 -0.050 0.000 1.070 170 K CB -0.674 31.793 32.500 -0.055 0.000 0.887 170 K HN 1.108 nan 8.250 nan 0.000 0.481 171 G N 3.244 112.013 108.800 -0.052 0.000 2.241 171 G HA2 -0.267 3.693 3.960 0.001 0.000 0.244 171 G HA3 -0.267 3.693 3.960 0.001 0.000 0.244 171 G C -0.221 174.660 174.900 -0.031 0.000 0.998 171 G CA 0.090 45.167 45.100 -0.039 0.000 0.621 171 G HN 0.604 nan 8.290 nan 0.000 0.519 172 K N 1.224 121.605 120.400 -0.032 0.000 2.295 172 K HA 0.500 4.821 4.320 0.001 0.000 0.270 172 K C 0.740 177.325 176.600 -0.025 0.000 1.011 172 K CA 0.239 56.510 56.287 -0.026 0.000 0.953 172 K CB 0.540 33.024 32.500 -0.028 0.000 0.956 172 K HN 0.700 nan 8.250 nan 0.000 0.477 173 R N -0.384 120.106 120.500 -0.016 0.000 2.739 173 R HA 0.794 5.135 4.340 0.001 0.000 0.271 173 R C -1.739 174.561 176.300 -0.000 0.000 1.010 173 R CA -1.106 54.989 56.100 -0.009 0.000 0.897 173 R CB 1.812 32.109 30.300 -0.004 0.000 1.236 173 R HN 0.579 nan 8.270 nan 0.000 0.466 174 A N 1.439 124.266 122.820 0.012 0.000 2.606 174 A HA 0.680 5.001 4.320 0.001 0.000 0.293 174 A C -2.944 174.672 177.584 0.053 0.000 1.082 174 A CA -1.694 50.358 52.037 0.026 0.000 0.685 174 A CB 2.045 21.060 19.000 0.026 0.000 1.284 174 A HN 0.537 nan 8.150 nan 0.000 0.408 175 P HA 0.424 nan 4.420 nan 0.000 0.271 175 P C -1.156 176.212 177.300 0.114 0.000 1.216 175 P CA 0.462 63.597 63.100 0.059 0.000 0.776 175 P CB 0.148 31.863 31.700 0.025 0.000 0.881 176 F N 2.912 122.824 119.950 -0.064 0.000 2.828 176 F HA 0.364 4.892 4.527 0.001 0.000 0.355 176 F C -0.376 175.383 175.800 -0.067 0.000 1.200 176 F CA -0.033 57.920 58.000 -0.078 0.000 1.062 176 F CB 0.849 39.772 39.000 -0.127 0.000 1.351 176 F HN 0.256 nan 8.300 nan 0.000 0.504 177 T N 0.786 115.227 114.554 -0.188 0.000 2.910 177 T HA 0.377 4.727 4.350 0.001 0.000 0.287 177 T C -0.075 174.593 174.700 -0.054 0.000 1.050 177 T CA -0.980 61.081 62.100 -0.065 0.000 1.011 177 T CB 1.490 70.344 68.868 -0.024 0.000 1.195 177 T HN 0.616 nan 8.240 nan 0.000 0.540 178 N N -0.136 118.601 118.700 0.062 0.000 2.642 178 N HA -0.188 4.552 4.740 0.001 0.000 0.269 178 N C -1.409 174.228 175.510 0.212 0.000 1.073 178 N CA 0.433 53.547 53.050 0.108 0.000 0.748 178 N CB -1.629 36.889 38.487 0.052 0.000 0.894 178 N HN 0.727 nan 8.380 nan 0.000 0.548 179 F N 1.204 121.234 119.950 0.133 0.000 2.588 179 F HA 0.352 4.879 4.527 0.001 0.000 0.314 179 F C -1.112 174.901 175.800 0.355 0.000 1.134 179 F CA -1.186 56.954 58.000 0.234 0.000 0.961 179 F CB 1.449 40.659 39.000 0.350 0.000 1.239 179 F HN 0.133 nan 8.300 nan 0.000 0.448 180 D N 7.963 128.125 120.400 -0.397 0.000 2.427 180 D HA 0.359 5.000 4.640 0.001 0.000 0.226 180 D C -1.943 174.049 176.300 -0.512 0.000 1.076 180 D CA -2.452 51.421 54.000 -0.212 0.000 0.849 180 D CB 2.134 42.871 40.800 -0.104 0.000 1.052 180 D HN 0.274 nan 8.370 nan 0.000 0.515 181 P HA -0.102 nan 4.420 nan 0.000 0.234 181 P C 1.029 178.275 177.300 -0.090 0.000 1.167 181 P CA 0.443 63.410 63.100 -0.222 0.000 0.763 181 P CB 0.139 31.701 31.700 -0.230 0.000 0.835 182 S N -0.382 115.375 115.700 0.096 0.000 2.507 182 S HA -0.102 4.369 4.470 0.001 0.000 0.235 182 S C 1.796 176.376 174.600 -0.034 0.000 0.988 182 S CA 1.503 59.742 58.200 0.065 0.000 0.944 182 S CB -1.873 61.312 63.200 -0.024 0.000 0.762 182 S HN 0.321 nan 8.310 nan 0.000 0.526 183 T N 0.322 114.819 114.554 -0.095 0.000 3.007 183 T HA 0.173 4.524 4.350 0.001 0.000 0.270 183 T C 1.503 176.200 174.700 -0.004 0.000 1.107 183 T CA 0.629 62.685 62.100 -0.072 0.000 1.118 183 T CB -0.609 68.181 68.868 -0.130 0.000 0.889 183 T HN 0.456 nan 8.240 nan 0.000 0.506 184 L N -0.086 121.137 121.223 -0.000 0.000 2.529 184 L HA 0.381 4.722 4.340 0.001 0.000 0.223 184 L C 0.868 177.768 176.870 0.050 0.000 1.113 184 L CA -0.096 54.780 54.840 0.061 0.000 0.861 184 L CB -0.266 41.822 42.059 0.050 0.000 1.012 184 L HN 0.235 nan 8.230 nan 0.000 0.461 185 L N 1.115 122.350 121.223 0.019 0.000 2.453 185 L HA 0.229 4.569 4.340 0.001 0.000 0.261 185 L C -1.722 175.160 176.870 0.020 0.000 1.179 185 L CA -1.777 53.074 54.840 0.020 0.000 0.813 185 L CB -0.095 41.964 42.059 0.001 0.000 1.110 185 L HN -0.117 nan 8.230 nan 0.000 0.466 186 P HA 0.021 nan 4.420 nan 0.000 0.274 186 P C 0.364 177.659 177.300 -0.009 0.000 1.246 186 P CA -0.338 62.767 63.100 0.010 0.000 0.795 186 P CB 1.067 32.769 31.700 0.003 0.000 1.006 187 S N 0.625 116.318 115.700 -0.011 0.000 2.359 187 S HA -0.091 4.380 4.470 0.001 0.000 0.224 187 S C 1.133 175.713 174.600 -0.032 0.000 1.035 187 S CA 1.337 59.525 58.200 -0.019 0.000 1.018 187 S CB -0.462 62.728 63.200 -0.016 0.000 0.876 187 S HN 0.673 nan 8.310 nan 0.000 0.448 188 S N 0.108 115.781 115.700 -0.045 0.000 2.525 188 S HA 0.477 4.947 4.470 0.001 0.000 0.278 188 S C 0.023 174.585 174.600 -0.064 0.000 1.234 188 S CA -0.701 57.461 58.200 -0.064 0.000 1.058 188 S CB 0.778 63.919 63.200 -0.099 0.000 0.983 188 S HN 0.434 nan 8.310 nan 0.000 0.495 189 L N 3.374 124.572 121.223 -0.042 0.000 2.928 189 L HA 0.325 4.665 4.340 0.001 0.000 0.246 189 L C -0.186 176.726 176.870 0.069 0.000 1.239 189 L CA -0.401 54.438 54.840 -0.001 0.000 1.035 189 L CB -0.040 42.020 42.059 0.003 0.000 1.360 189 L HN 0.554 nan 8.230 nan 0.000 0.529 190 D N 1.719 122.074 120.400 -0.074 0.000 2.423 190 D HA 0.268 4.909 4.640 0.001 0.000 0.238 190 D C -0.206 176.032 176.300 -0.104 0.000 1.142 190 D CA 0.748 54.653 54.000 -0.159 0.000 0.884 190 D CB 0.930 41.376 40.800 -0.590 0.000 1.199 190 D HN 0.051 nan 8.370 nan 0.000 0.438 191 F N -1.173 118.707 119.950 -0.117 0.000 2.685 191 F HA 0.654 5.181 4.527 0.001 0.000 0.315 191 F C -1.593 174.204 175.800 -0.006 0.000 1.126 191 F CA -1.358 56.576 58.000 -0.110 0.000 0.950 191 F CB 1.137 40.127 39.000 -0.017 0.000 1.360 191 F HN 0.138 nan 8.300 nan 0.000 0.469 192 W N 0.593 122.108 121.300 0.358 0.000 2.706 192 W HA 0.644 5.304 4.660 0.000 0.000 0.346 192 W C -0.773 175.973 176.519 0.379 0.000 1.071 192 W CA -0.810 56.667 57.345 0.221 0.000 1.206 192 W CB 2.124 31.703 29.460 0.198 0.000 1.413 192 W HN 0.742 nan 8.180 nan 0.000 0.542 193 T N 2.252 117.119 114.554 0.522 0.000 2.916 193 T HA 0.671 5.021 4.350 0.001 0.000 0.305 193 T C -1.749 173.186 174.700 0.392 0.000 1.119 193 T CA -0.216 62.137 62.100 0.423 0.000 1.008 193 T CB 1.397 70.455 68.868 0.317 0.000 1.129 193 T HN 0.323 nan 8.240 nan 0.000 0.480 194 Y N 1.809 122.231 120.300 0.204 0.000 2.641 194 Y HA 0.755 5.306 4.550 0.002 0.000 0.333 194 Y C -3.260 172.767 175.900 0.212 0.000 1.174 194 Y CA -2.501 55.696 58.100 0.162 0.000 1.057 194 Y CB 0.693 39.231 38.460 0.130 0.000 1.322 194 Y HN 0.396 nan 8.280 nan 0.000 0.457 195 P HA 0.472 nan 4.420 nan 0.000 0.287 195 P C -0.458 176.911 177.300 0.114 0.000 1.294 195 P CA 0.443 63.578 63.100 0.058 0.000 0.776 195 P CB 1.741 33.511 31.700 0.116 0.000 0.889 196 G N 2.055 110.916 108.800 0.102 0.000 3.107 196 G HA2 0.676 4.636 3.960 0.001 0.000 0.233 196 G HA3 0.676 4.636 3.960 0.001 0.000 0.233 196 G C -0.888 174.191 174.900 0.298 0.000 1.168 196 G CA -0.409 44.860 45.100 0.282 0.000 0.801 196 G HN 0.632 nan 8.290 nan 0.000 0.605 197 S N -1.592 114.355 115.700 0.411 0.000 2.720 197 S HA 0.704 5.175 4.470 0.001 0.000 0.287 197 S C -0.638 174.183 174.600 0.368 0.000 1.168 197 S CA -0.770 57.609 58.200 0.298 0.000 0.832 197 S CB 0.982 64.298 63.200 0.193 0.000 1.166 197 S HN 0.592 nan 8.310 nan 0.000 0.493 198 L N 1.577 122.908 121.223 0.179 0.000 2.461 198 L HA 0.277 4.618 4.340 0.001 0.000 0.272 198 L C 1.694 178.626 176.870 0.103 0.000 1.197 198 L CA 0.021 54.923 54.840 0.104 0.000 0.836 198 L CB 0.767 42.761 42.059 -0.107 0.000 1.105 198 L HN 1.088 nan 8.230 nan 0.000 0.477 199 T N -2.458 112.195 114.554 0.165 0.000 3.144 199 T HA 0.079 4.429 4.350 0.001 0.000 0.249 199 T C 0.256 175.082 174.700 0.211 0.000 1.089 199 T CA -0.079 62.132 62.100 0.186 0.000 0.989 199 T CB -0.539 68.453 68.868 0.208 0.000 0.992 199 T HN 0.770 nan 8.240 nan 0.000 0.540 200 H N -1.866 117.126 119.070 -0.129 0.000 3.017 200 H HA 0.465 5.022 4.556 0.002 0.000 0.346 200 H C -3.480 171.230 175.328 -1.031 0.000 1.286 200 H CA -2.405 53.217 56.048 -0.709 0.000 1.120 200 H CB 0.570 29.972 29.762 -0.600 0.000 1.860 200 H HN -0.199 nan 8.280 nan 0.000 0.542 201 P HA -0.079 nan 4.420 nan 0.000 0.263 201 P C -1.773 174.991 177.300 -0.894 0.000 1.162 201 P CA -0.322 61.854 63.100 -1.540 0.000 0.758 201 P CB 0.374 30.646 31.700 -2.379 0.000 0.773 202 P HA 0.026 nan 4.420 nan 0.000 0.245 202 P C 0.287 177.120 177.300 -0.778 0.000 1.212 202 P CA 0.351 62.901 63.100 -0.917 0.000 0.774 202 P CB -0.010 31.030 31.700 -1.100 0.000 0.999 203 L N -3.497 117.352 121.223 -0.623 0.000 4.001 203 L HA -0.234 4.106 4.340 0.001 0.000 0.413 203 L C -0.183 176.623 176.870 -0.108 0.000 1.185 203 L CA 0.055 54.709 54.840 -0.310 0.000 0.963 203 L CB -2.866 39.048 42.059 -0.241 0.000 1.976 203 L HN 0.029 nan 8.230 nan 0.000 0.939 204 Y N 1.020 121.270 120.300 -0.084 0.000 2.712 204 Y HA 0.018 4.570 4.550 0.005 0.000 0.333 204 Y C 1.572 177.474 175.900 0.004 0.000 1.225 204 Y CA -0.200 57.877 58.100 -0.039 0.000 1.499 204 Y CB 0.138 38.564 38.460 -0.057 0.000 1.288 204 Y HN 0.146 nan 8.280 nan 0.000 0.575 205 E N 1.378 121.697 120.200 0.198 0.000 2.110 205 E HA 0.114 4.465 4.350 0.001 0.000 0.300 205 E C 0.138 176.803 176.600 0.108 0.000 1.278 205 E CA 0.064 56.550 56.400 0.144 0.000 1.365 205 E CB -0.105 29.669 29.700 0.123 0.000 1.283 205 E HN 0.609 nan 8.360 nan 0.000 0.490 206 S N -0.971 114.792 115.700 0.106 0.000 2.780 206 S HA 0.158 4.629 4.470 0.001 0.000 0.248 206 S C 0.317 174.947 174.600 0.051 0.000 1.036 206 S CA -0.468 57.770 58.200 0.064 0.000 1.061 206 S CB 0.507 63.724 63.200 0.028 0.000 1.037 206 S HN 0.046 nan 8.310 nan 0.000 0.584 207 V N 2.398 122.327 119.914 0.024 0.000 2.435 207 V HA 0.478 4.599 4.120 0.001 0.000 0.290 207 V C -0.127 175.869 176.094 -0.165 0.000 1.030 207 V CA -0.360 61.859 62.300 -0.135 0.000 0.881 207 V CB 1.474 33.095 31.823 -0.337 0.000 0.983 207 V HN 0.344 nan 8.190 nan 0.000 0.445 208 T N 4.697 119.138 114.554 -0.188 0.000 2.738 208 T HA 0.319 4.670 4.350 0.001 0.000 0.298 208 T C -0.535 174.008 174.700 -0.262 0.000 0.962 208 T CA -0.087 61.943 62.100 -0.116 0.000 0.972 208 T CB 0.110 69.021 68.868 0.072 0.000 0.928 208 T HN 0.558 nan 8.240 nan 0.000 0.474 209 W N 3.658 124.789 121.300 -0.282 0.000 2.316 209 W HA 0.509 5.170 4.660 0.002 0.000 0.321 209 W C -0.050 176.404 176.519 -0.108 0.000 1.203 209 W CA -0.913 56.281 57.345 -0.251 0.000 1.214 209 W CB 0.647 29.829 29.460 -0.464 0.000 1.169 209 W HN 0.317 nan 8.180 nan 0.000 0.561 210 I N 6.239 126.912 120.570 0.171 0.000 2.437 210 I HA 0.206 4.377 4.170 0.001 0.000 0.279 210 I C -0.724 175.537 176.117 0.239 0.000 1.028 210 I CA -1.015 60.359 61.300 0.124 0.000 1.142 210 I CB 0.402 38.319 38.000 -0.138 0.000 1.266 210 I HN 0.180 nan 8.210 nan 0.000 0.461 211 I N 5.681 126.469 120.570 0.363 0.000 2.312 211 I HA 0.226 4.396 4.170 0.001 0.000 0.290 211 I C 0.759 177.092 176.117 0.359 0.000 1.008 211 I CA -0.555 60.947 61.300 0.336 0.000 1.226 211 I CB 1.209 39.410 38.000 0.335 0.000 1.371 211 I HN 0.559 nan 8.210 nan 0.000 0.468 212 C N 4.429 123.855 119.300 0.211 0.000 2.644 212 C HA 0.224 4.685 4.460 0.001 0.000 0.417 212 C C 1.909 176.886 174.990 -0.021 0.000 1.304 212 C CA -0.784 58.285 59.018 0.085 0.000 2.035 212 C CB 0.503 28.268 27.740 0.042 0.000 2.673 212 C HN 0.998 nan 8.230 nan 0.000 0.602 213 K N 0.795 120.985 120.400 -0.351 0.000 2.097 213 K HA -0.042 4.278 4.320 0.001 0.000 0.205 213 K C 0.702 177.175 176.600 -0.213 0.000 1.050 213 K CA 1.181 57.100 56.287 -0.612 0.000 0.938 213 K CB 0.106 31.932 32.500 -1.123 0.000 0.718 213 K HN 0.800 nan 8.250 nan 0.000 0.442 214 E N 1.473 121.572 120.200 -0.168 0.000 2.266 214 E HA 0.076 4.426 4.350 0.001 0.000 0.277 214 E C -0.254 176.340 176.600 -0.012 0.000 1.018 214 E CA -0.233 56.125 56.400 -0.071 0.000 0.840 214 E CB 1.798 31.450 29.700 -0.080 0.000 1.082 214 E HN 0.303 nan 8.360 nan 0.000 0.395 215 S N 1.758 117.474 115.700 0.027 0.000 2.730 215 S HA 0.756 5.226 4.470 0.001 0.000 0.284 215 S C 0.500 175.147 174.600 0.078 0.000 1.153 215 S CA -0.848 57.379 58.200 0.046 0.000 0.995 215 S CB 0.737 63.992 63.200 0.092 0.000 1.058 215 S HN 0.508 nan 8.310 nan 0.000 0.552 216 I N -1.349 119.285 120.570 0.108 0.000 3.002 216 I HA 0.743 4.914 4.170 0.001 0.000 0.310 216 I C -0.118 176.084 176.117 0.141 0.000 1.087 216 I CA -1.077 60.293 61.300 0.116 0.000 1.017 216 I CB 2.152 40.228 38.000 0.127 0.000 1.226 216 I HN 0.790 nan 8.210 nan 0.000 0.443 217 S N 2.625 118.397 115.700 0.121 0.000 2.693 217 S HA 0.819 5.290 4.470 0.001 0.000 0.276 217 S C -0.518 174.149 174.600 0.111 0.000 1.192 217 S CA -0.553 57.715 58.200 0.114 0.000 0.994 217 S CB 1.956 65.205 63.200 0.081 0.000 1.012 217 S HN 1.000 nan 8.310 nan 0.000 0.550 218 V N 0.965 120.930 119.914 0.086 0.000 3.023 218 V HA 0.588 4.709 4.120 0.001 0.000 0.294 218 V C -0.434 175.666 176.094 0.011 0.000 1.324 218 V CA -0.042 62.284 62.300 0.043 0.000 0.979 218 V CB 1.986 33.853 31.823 0.073 0.000 1.093 218 V HN 1.469 nan 8.190 nan 0.000 0.434 219 S N 3.911 119.589 115.700 -0.037 0.000 2.672 219 S HA 0.451 4.921 4.470 0.001 0.000 0.276 219 S C 1.131 175.694 174.600 -0.061 0.000 1.207 219 S CA 0.244 58.421 58.200 -0.040 0.000 1.002 219 S CB 1.617 64.787 63.200 -0.048 0.000 0.998 219 S HN 0.951 nan 8.310 nan 0.000 0.542 220 S N 1.050 116.725 115.700 -0.041 0.000 2.383 220 S HA -0.114 4.357 4.470 0.001 0.000 0.229 220 S C 1.622 176.174 174.600 -0.079 0.000 1.030 220 S CA 1.776 59.952 58.200 -0.041 0.000 1.002 220 S CB -0.605 62.581 63.200 -0.023 0.000 0.829 220 S HN 0.825 nan 8.310 nan 0.000 0.467 221 E N 1.356 121.501 120.200 -0.090 0.000 2.152 221 E HA -0.063 4.288 4.350 0.001 0.000 0.192 221 E C 2.215 178.700 176.600 -0.192 0.000 0.983 221 E CA 0.792 57.123 56.400 -0.116 0.000 0.818 221 E CB -0.212 29.434 29.700 -0.091 0.000 0.758 221 E HN 0.549 nan 8.360 nan 0.000 0.467 222 Q N -0.039 119.622 119.800 -0.232 0.000 2.119 222 Q HA -0.045 4.296 4.340 0.001 0.000 0.201 222 Q C 2.168 177.802 176.000 -0.610 0.000 0.972 222 Q CA 0.845 56.411 55.803 -0.395 0.000 0.847 222 Q CB -0.095 28.428 28.738 -0.358 0.000 0.903 222 Q HN 0.293 nan 8.270 nan 0.000 0.433 223 L N 0.214 121.189 121.223 -0.413 0.000 2.083 223 L HA -0.169 4.171 4.340 0.001 0.000 0.209 223 L C 2.476 179.159 176.870 -0.311 0.000 1.083 223 L CA 0.873 55.502 54.840 -0.352 0.000 0.752 223 L CB -0.545 41.463 42.059 -0.085 0.000 0.899 223 L HN 0.210 nan 8.230 nan 0.000 0.433 224 A N -0.639 122.046 122.820 -0.226 0.000 1.972 224 A HA -0.237 4.083 4.320 0.001 0.000 0.219 224 A C 2.233 179.694 177.584 -0.205 0.000 1.169 224 A CA 1.415 53.356 52.037 -0.159 0.000 0.635 224 A CB -0.368 18.567 19.000 -0.110 0.000 0.810 224 A HN 0.477 nan 8.150 nan 0.000 0.446 225 Q N -1.488 118.130 119.800 -0.303 0.000 2.079 225 Q HA -0.142 4.199 4.340 0.001 0.000 0.200 225 Q C 1.807 177.642 176.000 -0.275 0.000 0.974 225 Q CA 1.362 56.990 55.803 -0.292 0.000 0.840 225 Q CB -0.279 28.247 28.738 -0.353 0.000 0.898 225 Q HN 0.689 nan 8.270 nan 0.000 0.430 226 F N 0.728 120.370 119.950 -0.513 0.000 2.102 226 F HA -0.147 4.381 4.527 0.002 0.000 0.298 226 F C 2.307 177.677 175.800 -0.717 0.000 1.105 226 F CA 1.193 58.660 58.000 -0.889 0.000 1.239 226 F CB -0.558 37.424 39.000 -1.698 0.000 0.991 226 F HN -0.055 nan 8.300 nan 0.000 0.474 227 R N 0.139 120.441 120.500 -0.330 0.000 2.237 227 R HA -0.086 4.254 4.340 0.001 0.000 0.219 227 R C 2.136 178.458 176.300 0.037 0.000 1.080 227 R CA 1.132 57.222 56.100 -0.017 0.000 0.995 227 R CB -0.364 29.957 30.300 0.036 0.000 0.875 227 R HN 0.323 nan 8.270 nan 0.000 0.462 228 S N -0.709 114.970 115.700 -0.034 0.000 2.558 228 S HA 0.106 4.577 4.470 0.001 0.000 0.217 228 S C 0.714 175.312 174.600 -0.003 0.000 0.975 228 S CA -0.253 57.936 58.200 -0.018 0.000 0.912 228 S CB 0.016 63.184 63.200 -0.054 0.000 0.776 228 S HN 0.107 nan 8.310 nan 0.000 0.526 229 L N 1.712 122.947 121.223 0.019 0.000 2.467 229 L HA 0.300 4.640 4.340 0.001 0.000 0.270 229 L C -0.160 176.747 176.870 0.061 0.000 1.205 229 L CA -0.230 54.631 54.840 0.035 0.000 0.828 229 L CB 0.591 42.708 42.059 0.095 0.000 1.101 229 L HN 0.279 nan 8.230 nan 0.000 0.479 230 L N 1.668 122.909 121.223 0.030 0.000 2.317 230 L HA 0.258 4.598 4.340 0.001 0.000 0.281 230 L C 1.004 177.883 176.870 0.016 0.000 1.024 230 L CA -0.317 54.537 54.840 0.023 0.000 0.810 230 L CB 1.793 43.853 42.059 0.003 0.000 1.240 230 L HN 0.730 nan 8.230 nan 0.000 0.427 231 S N 0.176 115.883 115.700 0.013 0.000 2.528 231 S HA -0.004 4.467 4.470 0.001 0.000 0.219 231 S C 0.626 175.210 174.600 -0.027 0.000 0.985 231 S CA -0.407 57.786 58.200 -0.011 0.000 0.914 231 S CB -0.405 62.788 63.200 -0.011 0.000 0.776 231 S HN 0.784 nan 8.310 nan 0.000 0.526 232 N N 2.069 120.757 118.700 -0.019 0.000 2.434 232 N HA 0.333 5.073 4.740 0.001 0.000 0.266 232 N C 0.125 175.620 175.510 -0.024 0.000 1.223 232 N CA -0.392 52.645 53.050 -0.023 0.000 0.972 232 N CB 1.252 39.730 38.487 -0.015 0.000 1.207 232 N HN 0.179 nan 8.380 nan 0.000 0.525 233 V N -2.792 117.108 119.914 -0.024 0.000 2.785 233 V HA 0.274 4.395 4.120 0.001 0.000 0.300 233 V C 0.635 176.718 176.094 -0.018 0.000 1.062 233 V CA -1.045 61.241 62.300 -0.023 0.000 1.029 233 V CB 0.402 32.211 31.823 -0.023 0.000 1.024 233 V HN 0.867 nan 8.190 nan 0.000 0.477 234 E N 1.826 122.016 120.200 -0.018 0.000 2.529 234 E HA 0.314 4.664 4.350 0.001 0.000 0.259 234 E C 1.230 177.822 176.600 -0.013 0.000 0.966 234 E CA 1.134 57.525 56.400 -0.015 0.000 0.937 234 E CB -0.058 29.632 29.700 -0.015 0.000 0.923 234 E HN 1.490 nan 8.360 nan 0.000 0.468 235 G N 4.206 112.999 108.800 -0.012 0.000 2.345 235 G HA2 -0.219 3.741 3.960 0.001 0.000 0.218 235 G HA3 -0.219 3.741 3.960 0.001 0.000 0.218 235 G C -0.081 174.814 174.900 -0.009 0.000 1.058 235 G CA 0.091 45.185 45.100 -0.010 0.000 0.632 235 G HN 0.646 nan 8.290 nan 0.000 0.508 236 D N 0.855 121.249 120.400 -0.010 0.000 2.358 236 D HA 0.413 5.053 4.640 0.001 0.000 0.244 236 D C 0.689 176.985 176.300 -0.007 0.000 1.163 236 D CA -0.328 53.667 54.000 -0.009 0.000 0.945 236 D CB 0.340 41.134 40.800 -0.011 0.000 1.152 236 D HN 0.334 nan 8.370 nan 0.000 0.451 237 N N -0.452 118.245 118.700 -0.005 0.000 2.412 237 N HA 0.143 4.883 4.740 0.001 0.000 0.254 237 N C -0.933 174.575 175.510 -0.003 0.000 1.232 237 N CA -0.214 52.834 53.050 -0.003 0.000 0.880 237 N CB 0.440 38.927 38.487 -0.001 0.000 1.076 237 N HN 0.371 nan 8.380 nan 0.000 0.458 238 A N 2.802 125.621 122.820 -0.001 0.000 2.488 238 A HA 0.337 4.657 4.320 0.001 0.000 0.249 238 A C -0.490 177.098 177.584 0.005 0.000 1.083 238 A CA -0.285 51.753 52.037 0.001 0.000 0.768 238 A CB 0.201 19.202 19.000 0.000 0.000 1.017 238 A HN 0.517 nan 8.150 nan 0.000 0.496 239 V N 6.010 125.928 119.914 0.007 0.000 2.385 239 V HA 0.247 4.368 4.120 0.001 0.000 0.277 239 V C -2.474 173.634 176.094 0.023 0.000 1.012 239 V CA -1.362 60.945 62.300 0.012 0.000 0.832 239 V CB 1.341 33.166 31.823 0.005 0.000 1.028 239 V HN 0.776 nan 8.190 nan 0.000 0.436 240 P HA 0.137 nan 4.420 nan 0.000 0.267 240 P C 0.106 177.457 177.300 0.084 0.000 1.200 240 P CA 0.119 63.255 63.100 0.060 0.000 0.772 240 P CB 0.456 32.193 31.700 0.062 0.000 0.855 241 M N 3.308 122.997 119.600 0.149 0.000 3.011 241 M HA 0.001 4.482 4.480 0.001 0.000 0.292 241 M C 1.372 177.863 176.300 0.320 0.000 1.440 241 M CA 0.173 55.599 55.300 0.210 0.000 1.552 241 M CB 0.077 32.903 32.600 0.377 0.000 1.187 241 M HN 0.384 nan 8.290 nan 0.000 0.520 242 Q N 1.077 120.958 119.800 0.135 0.000 2.084 242 Q HA -0.110 4.231 4.340 0.001 0.000 0.202 242 Q C 0.003 176.173 176.000 0.282 0.000 0.978 242 Q CA 1.550 57.470 55.803 0.195 0.000 0.844 242 Q CB 0.040 28.849 28.738 0.118 0.000 0.898 242 Q HN 0.821 nan 8.270 nan 0.000 0.426 243 H N -2.932 116.172 119.070 0.057 0.000 3.068 243 H HA 0.395 4.952 4.556 0.001 0.000 0.342 243 H C -0.933 174.086 175.328 -0.514 0.000 1.284 243 H CA -0.920 55.018 56.048 -0.182 0.000 1.181 243 H CB 0.145 29.876 29.762 -0.052 0.000 1.898 243 H HN -0.040 nan 8.280 nan 0.000 0.540 244 N N 0.787 119.069 118.700 -0.696 0.000 2.527 244 N HA 0.096 4.837 4.740 0.001 0.000 0.279 244 N C -1.588 173.427 175.510 -0.826 0.000 1.571 244 N CA -0.650 51.605 53.050 -1.325 0.000 0.858 244 N CB -0.745 37.137 38.487 -1.009 0.000 1.422 244 N HN 0.842 nan 8.380 nan 0.000 0.491 245 N N -0.626 117.857 118.700 -0.362 0.000 2.399 245 N HA 0.317 5.058 4.740 0.001 0.000 0.295 245 N C -0.614 174.948 175.510 0.088 0.000 1.048 245 N CA -0.936 52.083 53.050 -0.052 0.000 0.886 245 N CB 2.000 40.484 38.487 -0.006 0.000 1.185 245 N HN 0.133 nan 8.380 nan 0.000 0.487 246 R N 1.908 122.489 120.500 0.135 0.000 2.410 246 R HA 0.382 4.723 4.340 0.001 0.000 0.288 246 R C -2.411 173.861 176.300 -0.046 0.000 1.051 246 R CA -1.635 54.515 56.100 0.083 0.000 1.021 246 R CB 0.599 30.978 30.300 0.133 0.000 1.032 246 R HN 0.468 nan 8.270 nan 0.000 0.481 247 P HA 0.007 nan 4.420 nan 0.000 0.270 247 P C -0.736 176.497 177.300 -0.111 0.000 1.223 247 P CA -0.090 62.952 63.100 -0.097 0.000 0.785 247 P CB 0.579 32.212 31.700 -0.112 0.000 0.923 248 T N 0.049 114.537 114.554 -0.111 0.000 2.926 248 T HA 0.181 4.532 4.350 0.001 0.000 0.307 248 T C 0.006 174.642 174.700 -0.108 0.000 1.059 248 T CA -0.613 61.406 62.100 -0.135 0.000 1.122 248 T CB 0.180 68.971 68.868 -0.129 0.000 0.972 248 T HN 0.225 nan 8.240 nan 0.000 0.545 249 Q N 1.629 121.364 119.800 -0.107 0.000 2.297 249 Q HA 0.457 4.798 4.340 0.001 0.000 0.268 249 Q C -2.435 173.525 176.000 -0.067 0.000 1.045 249 Q CA -2.473 53.289 55.803 -0.069 0.000 0.861 249 Q CB 1.074 29.789 28.738 -0.038 0.000 1.344 249 Q HN 0.596 nan 8.270 nan 0.000 0.452 250 P HA -0.004 nan 4.420 nan 0.000 0.268 250 P C 0.511 177.789 177.300 -0.037 0.000 1.204 250 P CA -0.164 62.911 63.100 -0.041 0.000 0.768 250 P CB 0.828 32.514 31.700 -0.025 0.000 0.842 251 L N 3.631 124.822 121.223 -0.054 0.000 2.201 251 L HA -0.077 4.263 4.340 0.001 0.000 0.212 251 L C 1.107 177.972 176.870 -0.008 0.000 1.105 251 L CA 1.282 56.091 54.840 -0.051 0.000 0.775 251 L CB -1.007 41.004 42.059 -0.080 0.000 0.913 251 L HN 0.476 nan 8.230 nan 0.000 0.440 252 K N -0.024 120.371 120.400 -0.007 0.000 3.278 252 K HA -0.254 4.067 4.320 0.001 0.000 0.270 252 K C 1.017 177.625 176.600 0.014 0.000 0.955 252 K CA 0.294 56.585 56.287 0.007 0.000 0.723 252 K CB -2.099 30.413 32.500 0.019 0.000 1.382 252 K HN 0.680 nan 8.250 nan 0.000 0.461 253 G N -0.374 108.429 108.800 0.005 0.000 2.225 253 G HA2 -0.363 3.598 3.960 0.001 0.000 0.254 253 G HA3 -0.363 3.598 3.960 0.001 0.000 0.254 253 G C 0.257 175.169 174.900 0.019 0.000 0.988 253 G CA 0.482 45.588 45.100 0.010 0.000 0.625 253 G HN 0.426 nan 8.290 nan 0.000 0.527 254 R N 0.643 121.161 120.500 0.030 0.000 2.784 254 R HA 0.465 4.806 4.340 0.001 0.000 0.266 254 R C -0.097 176.223 176.300 0.033 0.000 1.044 254 R CA 0.897 57.030 56.100 0.055 0.000 1.151 254 R CB 0.292 30.654 30.300 0.102 0.000 1.037 254 R HN 0.183 nan 8.270 nan 0.000 0.478 255 T N 1.457 116.045 114.554 0.057 0.000 2.797 255 T HA 0.277 4.627 4.350 0.001 0.000 0.279 255 T C -0.570 174.173 174.700 0.071 0.000 0.991 255 T CA -0.645 61.478 62.100 0.037 0.000 0.979 255 T CB 1.625 70.512 68.868 0.032 0.000 0.943 255 T HN 0.141 nan 8.240 nan 0.000 0.444 256 V N 5.076 125.007 119.914 0.028 0.000 2.364 256 V HA 0.371 4.492 4.120 0.001 0.000 0.272 256 V C 0.529 176.671 176.094 0.081 0.000 1.036 256 V CA -0.678 61.662 62.300 0.066 0.000 0.880 256 V CB 0.573 32.352 31.823 -0.073 0.000 0.991 256 V HN 0.697 nan 8.190 nan 0.000 0.460 257 R N 3.046 123.619 120.500 0.123 0.000 2.457 257 R HA 0.797 5.138 4.340 0.001 0.000 0.284 257 R C -0.182 176.155 176.300 0.061 0.000 1.024 257 R CA -0.372 55.758 56.100 0.050 0.000 1.025 257 R CB 1.603 31.903 30.300 0.000 0.000 1.063 257 R HN 0.768 nan 8.270 nan 0.000 0.493 258 A N 0.561 123.324 122.820 -0.095 0.000 2.350 258 A HA 0.311 4.632 4.320 0.001 0.000 0.324 258 A C 0.632 177.934 177.584 -0.469 0.000 1.118 258 A CA -0.698 51.154 52.037 -0.308 0.000 0.783 258 A CB 1.434 20.133 19.000 -0.503 0.000 1.236 258 A HN 0.825 nan 8.150 nan 0.000 0.457 259 S N 0.715 116.055 115.700 -0.599 0.000 2.524 259 S HA 0.293 4.764 4.470 0.001 0.000 0.216 259 S C 0.312 174.881 174.600 -0.052 0.000 0.987 259 S CA 0.379 58.278 58.200 -0.502 0.000 0.909 259 S CB -0.631 61.977 63.200 -0.987 0.000 0.781 259 S HN 1.053 nan 8.310 nan 0.000 0.521 260 F N 0.000 119.875 119.950 -0.125 0.000 2.286 260 F HA 0.000 4.528 4.527 0.001 0.000 0.279 260 F CA 0.000 57.958 58.000 -0.070 0.000 1.383 260 F CB 0.000 38.894 39.000 -0.176 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574