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 1umy_1_A DATA FIRST_RESID 10 DATA SEQUENCE KRGILERLNA GEVVIGDGGF VFALEKRGYV KAGPWTPEAA VEHPEAVRQL DATA SEQUENCE HREFLRAGSN VMQTFTFYAS XXXXXXXXXX XXXXXSGQKV NEAACDIARQ DATA SEQUENCE VADEGDALVA GGVSQTPSYL SCKSETEVKK IFHQQLEVFM KKNVDFLIAE DATA SEQUENCE YFEHVEEAVW AVEALKTSGK PIAATMCIGP EGDLHGVSPG ECAVRLVKAG DATA SEQUENCE AAIVGVNCHF DPSTSLQTIK LMKEGLEAAR LKAYLMSQPL AYHTPDCGKQ DATA SEQUENCE GFIDLPEFPF GLEPRVATRW DIQKYAREAY NLGVRYIGGC CGFEPYHIRA DATA SEQUENCE IAEELAPERG FLPPASEKHG SWGSGLDMHT KPWIRARARK EYWQNLRIAS DATA SEQUENCE GRPYNPSMSK PDAWGVTKGA AELMQQKEAT TEQQLRALFE 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.590 176.600 -0.017 0.000 0.988 10 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 10 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 11 R N 2.090 122.575 120.500 -0.025 0.000 2.267 11 R HA 0.289 4.462 4.340 -0.279 0.000 0.319 11 R C 0.360 176.639 176.300 -0.035 0.000 1.067 11 R CA -0.004 56.076 56.100 -0.033 0.000 0.936 11 R CB 1.068 31.341 30.300 -0.044 0.000 1.006 11 R HN 0.263 nan 8.270 nan 0.000 0.452 12 G N 1.618 110.395 108.800 -0.038 0.000 2.580 12 G HA2 0.096 3.888 3.960 -0.279 0.000 0.278 12 G HA3 0.096 3.888 3.960 -0.279 0.000 0.278 12 G C 0.895 175.731 174.900 -0.106 0.000 1.212 12 G CA -0.616 44.458 45.100 -0.043 0.000 0.939 12 G HN 0.581 nan 8.290 nan 0.000 0.513 13 I N 0.003 120.474 120.570 -0.165 0.000 2.099 13 I HA -0.179 3.823 4.170 -0.279 0.000 0.239 13 I C 2.600 178.538 176.117 -0.298 0.000 1.066 13 I CA 1.418 62.514 61.300 -0.340 0.000 1.324 13 I CB -0.356 37.219 38.000 -0.707 0.000 1.037 13 I HN 0.456 nan 8.210 nan 0.000 0.401 14 L N -0.193 120.893 121.223 -0.228 0.000 2.131 14 L HA -0.212 3.961 4.340 -0.279 0.000 0.210 14 L C 2.429 179.203 176.870 -0.160 0.000 1.092 14 L CA 1.356 56.082 54.840 -0.190 0.000 0.759 14 L CB -0.892 41.115 42.059 -0.087 0.000 0.903 14 L HN 0.268 nan 8.230 nan 0.000 0.435 15 E N 0.310 120.440 120.200 -0.117 0.000 2.017 15 E HA -0.190 3.992 4.350 -0.279 0.000 0.193 15 E C 2.207 178.743 176.600 -0.106 0.000 0.997 15 E CA 1.150 57.500 56.400 -0.083 0.000 0.804 15 E CB -0.173 29.491 29.700 -0.059 0.000 0.757 15 E HN 0.282 nan 8.360 nan 0.000 0.448 16 R N 0.318 120.739 120.500 -0.130 0.000 2.112 16 R HA -0.181 3.992 4.340 -0.279 0.000 0.242 16 R C 2.455 178.655 176.300 -0.167 0.000 1.137 16 R CA 1.655 57.678 56.100 -0.130 0.000 0.944 16 R CB -0.718 29.493 30.300 -0.148 0.000 0.857 16 R HN 0.165 nan 8.270 nan 0.000 0.435 17 L N 0.287 121.330 121.223 -0.300 0.000 2.046 17 L HA -0.190 3.983 4.340 -0.279 0.000 0.208 17 L C 1.818 178.532 176.870 -0.261 0.000 1.077 17 L CA 1.552 56.104 54.840 -0.479 0.000 0.747 17 L CB -0.545 40.828 42.059 -1.144 0.000 0.896 17 L HN 0.340 nan 8.230 nan 0.000 0.432 18 N N -0.053 118.559 118.700 -0.146 0.000 2.309 18 N HA -0.096 4.477 4.740 -0.279 0.000 0.182 18 N C 1.624 177.146 175.510 0.019 0.000 1.018 18 N CA 0.747 53.816 53.050 0.032 0.000 0.876 18 N CB -0.078 38.428 38.487 0.032 0.000 0.972 18 N HN 0.295 nan 8.380 nan 0.000 0.434 19 A N 0.435 123.245 122.820 -0.018 0.000 2.235 19 A HA 0.306 4.458 4.320 -0.279 0.000 0.208 19 A C 1.661 179.255 177.584 0.015 0.000 1.172 19 A CA 0.760 52.796 52.037 -0.001 0.000 0.786 19 A CB -0.348 18.643 19.000 -0.014 0.000 0.804 19 A HN 0.342 nan 8.150 nan 0.000 0.479 20 G N -0.767 108.046 108.800 0.020 0.000 2.176 20 G HA2 -0.246 3.547 3.960 -0.279 0.000 0.253 20 G HA3 -0.246 3.547 3.960 -0.279 0.000 0.253 20 G C 0.003 174.929 174.900 0.043 0.000 0.979 20 G CA 0.330 45.456 45.100 0.042 0.000 0.641 20 G HN 0.623 nan 8.290 nan 0.000 0.530 21 E N -0.524 119.684 120.200 0.013 0.000 2.408 21 E HA 0.410 4.593 4.350 -0.279 0.000 0.259 21 E C -0.000 176.606 176.600 0.010 0.000 1.110 21 E CA -0.108 56.306 56.400 0.024 0.000 0.929 21 E CB 1.438 31.138 29.700 -0.001 0.000 0.971 21 E HN 0.089 nan 8.360 nan 0.000 0.438 22 V N 2.977 122.913 119.914 0.038 0.000 2.328 22 V HA 0.095 4.047 4.120 -0.279 0.000 0.278 22 V C -0.367 175.697 176.094 -0.051 0.000 1.021 22 V CA -0.565 61.749 62.300 0.023 0.000 0.838 22 V CB 1.515 33.390 31.823 0.086 0.000 0.999 22 V HN 0.366 nan 8.190 nan 0.000 0.447 23 V N 6.973 126.799 119.914 -0.147 0.000 2.405 23 V HA 0.256 4.208 4.120 -0.279 0.000 0.264 23 V C 0.398 176.273 176.094 -0.364 0.000 1.048 23 V CA -0.258 61.864 62.300 -0.297 0.000 0.966 23 V CB 0.834 32.352 31.823 -0.509 0.000 1.015 23 V HN 0.543 nan 8.190 nan 0.000 0.477 24 I N 5.091 125.524 120.570 -0.228 0.000 2.396 24 I HA 0.286 4.289 4.170 -0.279 0.000 0.289 24 I C 1.109 177.084 176.117 -0.238 0.000 1.056 24 I CA 0.612 61.810 61.300 -0.169 0.000 1.365 24 I CB 0.836 38.803 38.000 -0.055 0.000 1.407 24 I HN 0.640 nan 8.210 nan 0.000 0.509 25 G N 5.671 114.339 108.800 -0.220 0.000 2.547 25 G HA2 0.390 4.183 3.960 -0.279 0.000 0.291 25 G HA3 0.390 4.183 3.960 -0.279 0.000 0.291 25 G C -0.274 174.555 174.900 -0.117 0.000 1.211 25 G CA -0.421 44.592 45.100 -0.145 0.000 0.950 25 G HN 0.674 nan 8.290 nan 0.000 0.504 26 D N -1.017 119.291 120.400 -0.153 0.000 2.529 26 D HA 0.581 5.054 4.640 -0.279 0.000 0.273 26 D C 0.793 176.791 176.300 -0.505 0.000 1.197 26 D CA -0.130 53.663 54.000 -0.345 0.000 1.070 26 D CB 0.733 41.319 40.800 -0.355 0.000 1.134 26 D HN 0.556 nan 8.370 nan 0.000 0.590 27 G N -2.040 106.172 108.800 -0.981 0.000 2.782 27 G HA2 0.473 4.265 3.960 -0.279 0.000 0.201 27 G HA3 0.473 4.265 3.960 -0.279 0.000 0.201 27 G C 0.162 174.921 174.900 -0.236 0.000 1.374 27 G CA -0.643 44.148 45.100 -0.515 0.000 1.039 27 G HN 0.556 nan 8.290 nan 0.000 0.576 28 G N -0.335 108.527 108.800 0.102 0.000 2.985 28 G HA2 0.328 4.121 3.960 -0.279 0.000 0.282 28 G HA3 0.328 4.121 3.960 -0.279 0.000 0.282 28 G C 0.497 175.611 174.900 0.357 0.000 0.791 28 G CA -0.379 44.840 45.100 0.199 0.000 1.934 28 G HN 0.300 nan 8.290 nan 0.000 0.563 29 F N 2.244 122.283 119.950 0.149 0.000 2.043 29 F HA -0.234 4.123 4.527 -0.283 0.000 0.297 29 F C 2.683 178.598 175.800 0.192 0.000 1.121 29 F CA 2.030 60.129 58.000 0.166 0.000 1.199 29 F CB -0.082 38.948 39.000 0.050 0.000 0.968 29 F HN 0.256 nan 8.300 nan 0.000 0.478 30 V N -0.440 119.778 119.914 0.506 0.000 2.282 30 V HA -0.372 3.580 4.120 -0.279 0.000 0.249 30 V C 2.314 178.763 176.094 0.591 0.000 1.057 30 V CA 2.168 64.807 62.300 0.565 0.000 1.032 30 V CB -1.098 31.079 31.823 0.592 0.000 0.645 30 V HN 0.333 nan 8.190 nan 0.000 0.447 31 F N 0.238 120.361 119.950 0.288 0.000 2.186 31 F HA -0.113 4.238 4.527 -0.293 0.000 0.299 31 F C 2.519 178.444 175.800 0.207 0.000 1.090 31 F CA 0.743 58.911 58.000 0.280 0.000 1.307 31 F CB -0.255 38.915 39.000 0.283 0.000 1.019 31 F HN 0.139 nan 8.300 nan 0.000 0.489 32 A N 0.213 123.231 122.820 0.330 0.000 1.902 32 A HA -0.152 4.000 4.320 -0.279 0.000 0.217 32 A C 2.088 179.698 177.584 0.044 0.000 1.181 32 A CA 1.217 53.343 52.037 0.148 0.000 0.623 32 A CB -0.934 18.117 19.000 0.085 0.000 0.818 32 A HN 0.398 nan 8.150 nan 0.000 0.443 33 L N -0.724 120.503 121.223 0.007 0.000 2.217 33 L HA -0.112 4.061 4.340 -0.279 0.000 0.211 33 L C 2.671 179.603 176.870 0.103 0.000 1.107 33 L CA 1.171 56.025 54.840 0.022 0.000 0.783 33 L CB -0.400 41.628 42.059 -0.053 0.000 0.919 33 L HN 0.469 nan 8.230 nan 0.000 0.442 34 E N 1.301 121.587 120.200 0.143 0.000 2.072 34 E HA -0.212 3.971 4.350 -0.279 0.000 0.191 34 E C 1.918 178.521 176.600 0.005 0.000 0.985 34 E CA 1.341 57.792 56.400 0.085 0.000 0.801 34 E CB 0.158 29.939 29.700 0.135 0.000 0.750 34 E HN 0.416 nan 8.360 nan 0.000 0.452 35 K N -0.074 120.338 120.400 0.020 0.000 2.288 35 K HA -0.005 4.148 4.320 -0.279 0.000 0.201 35 K C 2.127 178.705 176.600 -0.037 0.000 1.048 35 K CA 0.611 56.895 56.287 -0.004 0.000 0.956 35 K CB 0.089 32.606 32.500 0.029 0.000 0.746 35 K HN 0.018 nan 8.250 nan 0.000 0.461 36 R N -0.482 119.999 120.500 -0.033 0.000 2.300 36 R HA 0.062 4.234 4.340 -0.279 0.000 0.199 36 R C 0.690 176.804 176.300 -0.310 0.000 0.920 36 R CA 0.570 56.633 56.100 -0.061 0.000 1.046 36 R CB 0.643 30.995 30.300 0.087 0.000 0.984 36 R HN 0.284 nan 8.270 nan 0.000 0.493 37 G N 0.511 109.116 108.800 -0.325 0.000 2.140 37 G HA2 -0.267 3.526 3.960 -0.279 0.000 0.211 37 G HA3 -0.267 3.526 3.960 -0.279 0.000 0.211 37 G C -0.001 174.437 174.900 -0.770 0.000 1.013 37 G CA -0.210 44.575 45.100 -0.525 0.000 0.705 37 G HN 0.394 nan 8.290 nan 0.000 0.508 38 Y N -1.372 118.873 120.300 -0.091 0.000 2.471 38 Y HA 0.511 4.892 4.550 -0.280 0.000 0.249 38 Y C 0.906 176.837 175.900 0.052 0.000 1.116 38 Y CA -0.345 57.712 58.100 -0.071 0.000 1.240 38 Y CB 1.181 39.593 38.460 -0.080 0.000 1.251 38 Y HN 0.216 nan 8.280 nan 0.000 0.527 39 V N 1.244 121.248 119.914 0.150 0.000 2.577 39 V HA 0.268 4.221 4.120 -0.279 0.000 0.303 39 V C -0.435 175.662 176.094 0.005 0.000 1.042 39 V CA -1.586 60.818 62.300 0.174 0.000 0.872 39 V CB 2.148 34.174 31.823 0.338 0.000 0.998 39 V HN -0.030 nan 8.190 nan 0.000 0.423 40 K N 3.350 123.699 120.400 -0.085 0.000 2.276 40 K HA 0.678 4.831 4.320 -0.279 0.000 0.283 40 K C 0.193 176.448 176.600 -0.575 0.000 1.044 40 K CA -0.281 55.866 56.287 -0.234 0.000 0.944 40 K CB 1.179 33.570 32.500 -0.180 0.000 1.012 40 K HN 0.878 nan 8.250 nan 0.000 0.472 41 A N 3.139 125.512 122.820 -0.746 0.000 2.409 41 A HA 0.516 4.668 4.320 -0.279 0.000 0.262 41 A C 0.909 177.876 177.584 -1.028 0.000 1.113 41 A CA 0.718 51.793 52.037 -1.603 0.000 0.790 41 A CB 0.198 18.655 19.000 -0.905 0.000 1.046 41 A HN 1.031 nan 8.150 nan 0.000 0.496 42 G N 2.215 110.220 108.800 -1.326 0.000 2.793 42 G HA2 -0.153 3.639 3.960 -0.279 0.000 0.197 42 G HA3 -0.153 3.639 3.960 -0.279 0.000 0.197 42 G C -1.004 173.717 174.900 -0.299 0.000 2.112 42 G CA 0.300 45.157 45.100 -0.406 0.000 1.556 42 G HN 0.637 nan 8.290 nan 0.000 0.534 43 P HA 0.105 nan 4.420 nan 0.000 0.222 43 P C 0.401 177.777 177.300 0.127 0.000 1.157 43 P CA 1.463 64.542 63.100 -0.036 0.000 0.816 43 P CB -0.135 31.532 31.700 -0.055 0.000 0.813 44 W N 0.956 122.294 121.300 0.063 0.000 4.849 44 W HA -0.173 4.327 4.660 -0.267 0.000 0.358 44 W C 0.215 176.746 176.519 0.018 0.000 1.331 44 W CA 0.406 57.808 57.345 0.096 0.000 0.844 44 W CB -3.096 26.452 29.460 0.146 0.000 2.434 44 W HN 0.028 nan 8.180 nan 0.000 1.458 45 T N -1.577 113.000 114.554 0.039 0.000 2.899 45 T HA 0.490 4.673 4.350 -0.279 0.000 0.284 45 T C -1.027 173.506 174.700 -0.278 0.000 1.004 45 T CA -1.233 60.699 62.100 -0.279 0.000 1.043 45 T CB 2.164 70.771 68.868 -0.436 0.000 1.013 45 T HN -0.030 nan 8.240 nan 0.000 0.518 46 P HA 0.132 nan 4.420 nan 0.000 0.254 46 P C 0.918 178.057 177.300 -0.268 0.000 1.494 46 P CA -0.116 62.514 63.100 -0.785 0.000 0.961 46 P CB 0.083 30.850 31.700 -1.556 0.000 1.493 47 E N 0.175 120.279 120.200 -0.161 0.000 2.501 47 E HA -0.131 4.051 4.350 -0.279 0.000 0.203 47 E C 1.264 177.934 176.600 0.116 0.000 1.072 47 E CA 0.800 57.186 56.400 -0.023 0.000 0.885 47 E CB -0.803 28.882 29.700 -0.026 0.000 0.813 47 E HN 0.221 nan 8.360 nan 0.000 0.556 48 A N 1.269 124.243 122.820 0.258 0.000 2.119 48 A HA 0.279 4.432 4.320 -0.279 0.000 0.216 48 A C 2.395 180.151 177.584 0.286 0.000 1.152 48 A CA 0.964 53.218 52.037 0.362 0.000 0.708 48 A CB -0.336 18.949 19.000 0.474 0.000 0.805 48 A HN 0.377 nan 8.150 nan 0.000 0.460 49 A N -0.107 122.902 122.820 0.316 0.000 2.076 49 A HA 0.040 4.193 4.320 -0.279 0.000 0.220 49 A C 2.058 179.736 177.584 0.157 0.000 1.160 49 A CA 2.084 54.291 52.037 0.284 0.000 0.653 49 A CB -0.626 18.555 19.000 0.302 0.000 0.801 49 A HN 1.214 nan 8.150 nan 0.000 0.455 50 V N -4.606 115.369 119.914 0.102 0.000 3.484 50 V HA 0.169 4.121 4.120 -0.279 0.000 0.252 50 V C 1.516 177.593 176.094 -0.028 0.000 1.282 50 V CA 1.001 63.327 62.300 0.043 0.000 1.104 50 V CB -0.309 31.536 31.823 0.037 0.000 0.868 50 V HN 0.426 nan 8.190 nan 0.000 0.457 51 E N 0.390 120.547 120.200 -0.072 0.000 2.170 51 E HA 0.073 4.256 4.350 -0.279 0.000 0.191 51 E C 0.139 176.318 176.600 -0.702 0.000 0.981 51 E CA 1.023 57.216 56.400 -0.346 0.000 0.830 51 E CB 0.033 29.539 29.700 -0.322 0.000 0.775 51 E HN 0.757 nan 8.360 nan 0.000 0.470 52 H N -0.669 118.435 119.070 0.057 0.000 2.696 52 H HA 0.110 4.498 4.556 -0.279 0.000 0.221 52 H C -2.085 173.207 175.328 -0.060 0.000 1.399 52 H CA -1.173 54.866 56.048 -0.015 0.000 1.408 52 H CB 0.831 30.551 29.762 -0.069 0.000 1.853 52 H HN 0.073 nan 8.280 nan 0.000 0.546 53 P HA -0.232 nan 4.420 nan 0.000 0.215 53 P C 1.589 178.907 177.300 0.031 0.000 1.153 53 P CA 1.446 64.586 63.100 0.068 0.000 0.853 53 P CB 0.451 32.191 31.700 0.066 0.000 0.788 54 E N 1.204 121.407 120.200 0.005 0.000 2.160 54 E HA -0.183 3.999 4.350 -0.279 0.000 0.195 54 E C 1.932 178.478 176.600 -0.089 0.000 0.991 54 E CA 1.794 58.183 56.400 -0.018 0.000 0.810 54 E CB -1.374 28.322 29.700 -0.007 0.000 0.742 54 E HN 0.234 nan 8.360 nan 0.000 0.466 55 A N 1.638 124.330 122.820 -0.213 0.000 1.854 55 A HA -0.033 4.119 4.320 -0.279 0.000 0.214 55 A C 2.687 180.097 177.584 -0.289 0.000 1.192 55 A CA 1.653 53.440 52.037 -0.417 0.000 0.611 55 A CB -0.807 17.533 19.000 -1.100 0.000 0.832 55 A HN 0.141 nan 8.150 nan 0.000 0.442 56 V N 0.388 120.192 119.914 -0.183 0.000 2.324 56 V HA -0.304 3.649 4.120 -0.279 0.000 0.250 56 V C 2.651 178.795 176.094 0.084 0.000 1.060 56 V CA 2.447 64.714 62.300 -0.056 0.000 1.042 56 V CB -0.941 30.988 31.823 0.176 0.000 0.650 56 V HN 0.653 nan 8.190 nan 0.000 0.450 57 R N -0.025 120.540 120.500 0.107 0.000 2.073 57 R HA -0.259 3.914 4.340 -0.279 0.000 0.234 57 R C 2.473 178.836 176.300 0.106 0.000 1.134 57 R CA 2.113 58.311 56.100 0.162 0.000 0.952 57 R CB -0.339 30.024 30.300 0.104 0.000 0.850 57 R HN 0.504 nan 8.270 nan 0.000 0.433 58 Q N 0.802 120.603 119.800 0.002 0.000 2.135 58 Q HA -0.143 4.030 4.340 -0.279 0.000 0.204 58 Q C 1.932 177.893 176.000 -0.066 0.000 0.981 58 Q CA 1.633 57.416 55.803 -0.034 0.000 0.856 58 Q CB -0.363 28.328 28.738 -0.077 0.000 0.902 58 Q HN 0.487 nan 8.270 nan 0.000 0.425 59 L N -0.684 120.458 121.223 -0.134 0.000 2.005 59 L HA -0.207 3.966 4.340 -0.279 0.000 0.207 59 L C 2.326 179.231 176.870 0.058 0.000 1.072 59 L CA 1.492 56.184 54.840 -0.247 0.000 0.744 59 L CB -0.500 41.194 42.059 -0.608 0.000 0.895 59 L HN 0.433 nan 8.230 nan 0.000 0.433 60 H N 0.117 119.411 119.070 0.375 0.000 2.390 60 H HA -0.173 4.215 4.556 -0.279 0.000 0.298 60 H C 2.404 177.876 175.328 0.242 0.000 1.106 60 H CA 1.492 57.806 56.048 0.443 0.000 1.297 60 H CB -0.062 29.878 29.762 0.296 0.000 1.375 60 H HN 0.315 nan 8.280 nan 0.000 0.509 61 R N 0.491 121.139 120.500 0.246 0.000 2.092 61 R HA -0.076 4.096 4.340 -0.279 0.000 0.231 61 R C 2.299 178.641 176.300 0.071 0.000 1.119 61 R CA 0.976 57.156 56.100 0.134 0.000 0.970 61 R CB 0.038 30.385 30.300 0.079 0.000 0.864 61 R HN 0.484 nan 8.270 nan 0.000 0.440 62 E N -0.222 119.961 120.200 -0.029 0.000 2.106 62 E HA -0.162 4.020 4.350 -0.279 0.000 0.192 62 E C 1.631 178.171 176.600 -0.100 0.000 0.984 62 E CA 1.087 57.405 56.400 -0.138 0.000 0.806 62 E CB -0.059 29.458 29.700 -0.305 0.000 0.750 62 E HN 0.327 nan 8.360 nan 0.000 0.458 63 F N 0.416 120.433 119.950 0.112 0.000 2.163 63 F HA -0.144 4.215 4.527 -0.279 0.000 0.297 63 F C 2.313 178.172 175.800 0.099 0.000 1.094 63 F CA 0.179 58.252 58.000 0.120 0.000 1.290 63 F CB -0.111 39.000 39.000 0.184 0.000 1.017 63 F HN 0.043 nan 8.300 nan 0.000 0.483 64 L N 0.864 122.260 121.223 0.288 0.000 2.042 64 L HA -0.218 3.955 4.340 -0.279 0.000 0.210 64 L C 2.459 179.408 176.870 0.132 0.000 1.076 64 L CA 1.758 56.706 54.840 0.180 0.000 0.749 64 L CB -0.631 41.514 42.059 0.142 0.000 0.893 64 L HN 0.025 nan 8.230 nan 0.000 0.432 65 R N -0.627 119.936 120.500 0.104 0.000 2.115 65 R HA -0.089 4.083 4.340 -0.279 0.000 0.230 65 R C 2.000 178.346 176.300 0.076 0.000 1.111 65 R CA 1.122 57.264 56.100 0.070 0.000 0.976 65 R CB -0.319 30.001 30.300 0.033 0.000 0.870 65 R HN 0.495 nan 8.270 nan 0.000 0.445 66 A N -0.576 122.302 122.820 0.096 0.000 2.168 66 A HA 0.140 4.293 4.320 -0.279 0.000 0.215 66 A C 1.435 179.083 177.584 0.106 0.000 1.152 66 A CA 1.065 53.159 52.037 0.095 0.000 0.716 66 A CB -0.163 18.920 19.000 0.139 0.000 0.794 66 A HN 0.606 nan 8.150 nan 0.000 0.465 67 G N -1.617 107.257 108.800 0.125 0.000 2.192 67 G HA2 -0.153 3.640 3.960 -0.279 0.000 0.193 67 G HA3 -0.153 3.640 3.960 -0.279 0.000 0.193 67 G C 0.399 175.364 174.900 0.108 0.000 0.999 67 G CA 0.382 45.555 45.100 0.122 0.000 0.659 67 G HN 0.964 nan 8.290 nan 0.000 0.503 68 S N -0.188 115.585 115.700 0.123 0.000 2.549 68 S HA 0.332 4.634 4.470 -0.279 0.000 0.286 68 S C 1.302 175.935 174.600 0.055 0.000 1.314 68 S CA 0.805 59.054 58.200 0.081 0.000 1.062 68 S CB 0.263 63.541 63.200 0.131 0.000 0.865 68 S HN 0.440 nan 8.310 nan 0.000 0.498 69 N N 2.010 120.705 118.700 -0.009 0.000 2.236 69 N HA 0.183 4.756 4.740 -0.279 0.000 0.196 69 N C -1.135 174.371 175.510 -0.006 0.000 1.114 69 N CA -0.127 52.914 53.050 -0.015 0.000 0.859 69 N CB 0.806 39.253 38.487 -0.066 0.000 0.982 69 N HN 0.268 nan 8.380 nan 0.000 0.493 70 V N 1.795 121.706 119.914 -0.006 0.000 2.531 70 V HA 0.378 4.330 4.120 -0.279 0.000 0.301 70 V C -0.653 175.437 176.094 -0.006 0.000 1.034 70 V CA -0.614 61.707 62.300 0.036 0.000 0.865 70 V CB 1.948 33.845 31.823 0.123 0.000 0.995 70 V HN 0.151 nan 8.190 nan 0.000 0.424 71 M N 4.164 123.731 119.600 -0.056 0.000 2.055 71 M HA 0.439 4.751 4.480 -0.279 0.000 0.346 71 M C -0.262 175.931 176.300 -0.178 0.000 1.074 71 M CA -0.180 55.042 55.300 -0.129 0.000 1.009 71 M CB 0.963 33.403 32.600 -0.266 0.000 1.423 71 M HN 0.669 nan 8.290 nan 0.000 0.410 72 Q N 1.765 121.485 119.800 -0.134 0.000 2.304 72 Q HA 0.221 4.394 4.340 -0.279 0.000 0.260 72 Q C 0.440 176.380 176.000 -0.101 0.000 0.965 72 Q CA -0.142 55.572 55.803 -0.148 0.000 0.898 72 Q CB 1.015 29.693 28.738 -0.100 0.000 1.196 72 Q HN 0.690 nan 8.270 nan 0.000 0.402 73 T N -0.515 113.993 114.554 -0.077 0.000 2.934 73 T HA -0.032 4.150 4.350 -0.279 0.000 0.306 73 T C 0.037 174.847 174.700 0.183 0.000 1.042 73 T CA -0.341 61.802 62.100 0.071 0.000 1.145 73 T CB 0.226 69.200 68.868 0.176 0.000 0.982 73 T HN 0.444 nan 8.240 nan 0.000 0.544 74 F N 4.359 124.342 119.950 0.055 0.000 2.833 74 F HA 0.271 4.628 4.527 -0.283 0.000 0.327 74 F C 0.915 176.845 175.800 0.217 0.000 1.184 74 F CA -1.151 56.909 58.000 0.101 0.000 1.328 74 F CB -1.341 37.748 39.000 0.148 0.000 1.440 74 F HN 0.899 nan 8.300 nan 0.000 0.569 75 T N -1.040 113.625 114.554 0.185 0.000 2.880 75 T HA 0.716 4.899 4.350 -0.279 0.000 0.279 75 T C -0.289 174.590 174.700 0.300 0.000 0.990 75 T CA -0.230 61.996 62.100 0.210 0.000 0.938 75 T CB 2.049 71.093 68.868 0.294 0.000 1.206 75 T HN 0.390 nan 8.240 nan 0.000 0.573 76 F N -2.296 117.675 119.950 0.035 0.000 3.630 76 F HA 0.553 4.910 4.527 -0.284 0.000 0.329 76 F C -1.967 173.930 175.800 0.162 0.000 1.149 76 F CA -1.747 56.296 58.000 0.072 0.000 0.876 76 F CB 1.261 40.273 39.000 0.021 0.000 1.619 76 F HN 0.711 nan 8.300 nan 0.000 0.515 77 Y N 2.179 122.058 120.300 -0.702 0.000 2.334 77 Y HA 0.745 5.125 4.550 -0.283 0.000 0.336 77 Y C -0.365 174.860 175.900 -1.124 0.000 0.960 77 Y CA -1.131 56.551 58.100 -0.696 0.000 1.164 77 Y CB 1.275 39.599 38.460 -0.227 0.000 1.155 77 Y HN 0.902 nan 8.280 nan 0.000 0.478 78 A N 4.568 126.918 122.820 -0.783 0.000 2.388 78 A HA 0.399 4.552 4.320 -0.279 0.000 0.257 78 A C 0.263 177.477 177.584 -0.617 0.000 1.095 78 A CA -0.365 51.281 52.037 -0.652 0.000 0.791 78 A CB 0.377 19.194 19.000 -0.305 0.000 1.029 78 A HN 0.856 nan 8.150 nan 0.000 0.489 96 G N 0.227 109.089 108.800 0.104 0.000 2.499 96 G HA2 -0.199 3.593 3.960 -0.279 0.000 0.221 96 G HA3 -0.199 3.593 3.960 -0.279 0.000 0.221 96 G C 1.055 176.044 174.900 0.147 0.000 1.109 96 G CA 1.246 46.471 45.100 0.208 0.000 0.749 96 G HN 0.812 nan 8.290 nan 0.000 0.568 97 Q N -0.326 119.509 119.800 0.058 0.000 2.119 97 Q HA -0.071 4.102 4.340 -0.279 0.000 0.201 97 Q C 2.475 178.499 176.000 0.040 0.000 0.972 97 Q CA 1.285 57.102 55.803 0.024 0.000 0.847 97 Q CB -0.068 28.669 28.738 -0.001 0.000 0.903 97 Q HN 0.332 nan 8.270 nan 0.000 0.433 98 K N -0.371 120.058 120.400 0.049 0.000 2.097 98 K HA -0.108 4.044 4.320 -0.279 0.000 0.206 98 K C 1.881 178.522 176.600 0.068 0.000 1.049 98 K CA 1.136 57.452 56.287 0.048 0.000 0.933 98 K CB -0.201 32.324 32.500 0.042 0.000 0.717 98 K HN 0.071 nan 8.250 nan 0.000 0.442 99 V N 1.129 121.097 119.914 0.091 0.000 2.220 99 V HA -0.346 3.607 4.120 -0.279 0.000 0.246 99 V C 1.698 177.863 176.094 0.119 0.000 1.049 99 V CA 2.365 64.729 62.300 0.107 0.000 1.003 99 V CB -0.800 31.103 31.823 0.133 0.000 0.634 99 V HN 0.421 nan 8.190 nan 0.000 0.444 100 N N -0.203 118.579 118.700 0.136 0.000 2.091 100 N HA -0.251 4.321 4.740 -0.279 0.000 0.193 100 N C 1.842 177.403 175.510 0.084 0.000 1.021 100 N CA 1.821 54.937 53.050 0.110 0.000 0.862 100 N CB -0.188 38.322 38.487 0.038 0.000 1.018 100 N HN 0.646 nan 8.380 nan 0.000 0.429 101 E N 0.563 120.799 120.200 0.059 0.000 2.047 101 E HA -0.126 4.056 4.350 -0.279 0.000 0.191 101 E C 2.163 178.811 176.600 0.079 0.000 0.987 101 E CA 0.936 57.369 56.400 0.055 0.000 0.799 101 E CB -0.122 29.599 29.700 0.035 0.000 0.752 101 E HN 0.402 nan 8.360 nan 0.000 0.449 102 A N 1.729 124.601 122.820 0.087 0.000 1.940 102 A HA -0.150 4.002 4.320 -0.279 0.000 0.219 102 A C 2.395 180.061 177.584 0.138 0.000 1.176 102 A CA 1.760 53.856 52.037 0.100 0.000 0.631 102 A CB -0.622 18.436 19.000 0.097 0.000 0.814 102 A HN 0.292 nan 8.150 nan 0.000 0.446 103 A N -0.795 122.126 122.820 0.167 0.000 1.855 103 A HA -0.171 3.982 4.320 -0.279 0.000 0.215 103 A C 2.320 180.017 177.584 0.189 0.000 1.191 103 A CA 1.635 53.813 52.037 0.235 0.000 0.613 103 A CB -1.405 17.749 19.000 0.256 0.000 0.829 103 A HN 0.614 nan 8.150 nan 0.000 0.442 104 C N -0.220 119.173 119.300 0.155 0.000 2.401 104 C HA -0.142 4.150 4.460 -0.279 0.000 0.276 104 C C 2.404 177.438 174.990 0.074 0.000 1.233 104 C CA 1.154 60.245 59.018 0.122 0.000 1.753 104 C CB -1.307 26.518 27.740 0.141 0.000 2.029 104 C HN 0.595 nan 8.230 nan 0.000 0.478 105 D N 0.824 121.272 120.400 0.080 0.000 2.084 105 D HA -0.083 4.390 4.640 -0.279 0.000 0.194 105 D C 1.944 178.278 176.300 0.057 0.000 0.990 105 D CA 1.204 55.240 54.000 0.061 0.000 0.826 105 D CB -0.453 40.386 40.800 0.064 0.000 0.971 105 D HN 0.461 nan 8.370 nan 0.000 0.453 106 I N 1.323 121.949 120.570 0.094 0.000 2.208 106 I HA -0.295 3.708 4.170 -0.279 0.000 0.245 106 I C 2.531 178.669 176.117 0.035 0.000 1.097 106 I CA 1.110 62.479 61.300 0.115 0.000 1.363 106 I CB -0.332 37.800 38.000 0.221 0.000 1.051 106 I HN -0.075 nan 8.210 nan 0.000 0.413 107 A N 1.170 123.963 122.820 -0.045 0.000 1.851 107 A HA -0.297 3.856 4.320 -0.279 0.000 0.216 107 A C 2.354 179.834 177.584 -0.173 0.000 1.195 107 A CA 2.330 54.187 52.037 -0.300 0.000 0.622 107 A CB -0.668 18.187 19.000 -0.242 0.000 0.831 107 A HN 0.335 nan 8.150 nan 0.000 0.444 108 R N 0.238 120.694 120.500 -0.073 0.000 2.103 108 R HA -0.220 3.953 4.340 -0.279 0.000 0.242 108 R C 2.336 178.622 176.300 -0.022 0.000 1.142 108 R CA 2.435 58.512 56.100 -0.038 0.000 0.960 108 R CB -0.950 29.347 30.300 -0.005 0.000 0.858 108 R HN 0.738 nan 8.270 nan 0.000 0.439 109 Q N -0.344 119.453 119.800 -0.005 0.000 2.030 109 Q HA -0.140 4.033 4.340 -0.279 0.000 0.204 109 Q C 1.830 177.836 176.000 0.010 0.000 0.986 109 Q CA 2.375 58.185 55.803 0.012 0.000 0.843 109 Q CB -0.101 28.656 28.738 0.032 0.000 0.904 109 Q HN 0.299 nan 8.270 nan 0.000 0.420 110 V N 1.158 121.074 119.914 0.003 0.000 2.358 110 V HA -0.211 3.741 4.120 -0.279 0.000 0.246 110 V C 2.479 178.574 176.094 0.002 0.000 1.047 110 V CA 1.570 63.882 62.300 0.020 0.000 1.035 110 V CB -1.062 30.793 31.823 0.054 0.000 0.658 110 V HN 0.558 nan 8.190 nan 0.000 0.452 111 A N -0.071 122.726 122.820 -0.038 0.000 1.917 111 A HA -0.297 3.856 4.320 -0.279 0.000 0.219 111 A C 2.001 179.582 177.584 -0.005 0.000 1.182 111 A CA 2.185 54.206 52.037 -0.027 0.000 0.633 111 A CB -0.662 18.308 19.000 -0.049 0.000 0.819 111 A HN 0.532 nan 8.150 nan 0.000 0.448 112 D N -0.358 120.039 120.400 -0.004 0.000 2.178 112 D HA -0.111 4.362 4.640 -0.279 0.000 0.201 112 D C 1.708 178.012 176.300 0.006 0.000 0.980 112 D CA 1.186 55.187 54.000 0.002 0.000 0.842 112 D CB -0.352 40.451 40.800 0.004 0.000 0.948 112 D HN 0.666 nan 8.370 nan 0.000 0.472 113 E N -0.036 120.171 120.200 0.013 0.000 2.409 113 E HA 0.088 4.271 4.350 -0.279 0.000 0.198 113 E C 1.125 177.735 176.600 0.016 0.000 1.024 113 E CA 0.337 56.748 56.400 0.017 0.000 0.861 113 E CB 0.328 30.044 29.700 0.027 0.000 0.788 113 E HN 0.156 nan 8.360 nan 0.000 0.521 114 G N 0.260 109.069 108.800 0.014 0.000 2.870 114 G HA2 0.105 3.897 3.960 -0.279 0.000 0.299 114 G HA3 0.105 3.897 3.960 -0.279 0.000 0.299 114 G C -1.469 173.431 174.900 -0.000 0.000 1.324 114 G CA -0.680 44.427 45.100 0.011 0.000 0.808 114 G HN -0.058 nan 8.290 nan 0.000 0.535 115 D N 0.536 120.931 120.400 -0.007 0.000 2.619 115 D HA 0.559 5.031 4.640 -0.279 0.000 0.224 115 D C 0.275 176.574 176.300 -0.002 0.000 1.133 115 D CA 0.304 54.291 54.000 -0.022 0.000 1.017 115 D CB -0.265 40.500 40.800 -0.058 0.000 1.077 115 D HN 0.647 nan 8.370 nan 0.000 0.503 116 A N 1.468 124.292 122.820 0.005 0.000 2.594 116 A HA 0.699 4.851 4.320 -0.279 0.000 0.291 116 A C -1.590 176.007 177.584 0.022 0.000 1.105 116 A CA -0.695 51.351 52.037 0.015 0.000 0.694 116 A CB 1.054 20.068 19.000 0.023 0.000 1.291 116 A HN 0.246 nan 8.150 nan 0.000 0.410 117 L N -0.104 121.150 121.223 0.052 0.000 2.303 117 L HA 0.723 4.895 4.340 -0.279 0.000 0.266 117 L C -0.077 176.809 176.870 0.027 0.000 1.011 117 L CA -0.686 54.204 54.840 0.083 0.000 0.818 117 L CB 1.718 43.906 42.059 0.216 0.000 1.326 117 L HN 0.454 nan 8.230 nan 0.000 0.435 118 V N 0.585 120.476 119.914 -0.038 0.000 2.532 118 V HA 0.886 4.838 4.120 -0.279 0.000 0.295 118 V C -0.167 175.714 176.094 -0.356 0.000 1.041 118 V CA -0.627 61.579 62.300 -0.157 0.000 0.926 118 V CB 1.490 33.240 31.823 -0.123 0.000 0.992 118 V HN 0.858 nan 8.190 nan 0.000 0.457 119 A N 2.781 125.297 122.820 -0.505 0.000 2.374 119 A HA 0.839 4.992 4.320 -0.279 0.000 0.305 119 A C -0.031 177.147 177.584 -0.677 0.000 1.053 119 A CA -0.203 51.308 52.037 -0.876 0.000 0.726 119 A CB 1.618 19.847 19.000 -1.284 0.000 1.229 119 A HN 1.064 nan 8.150 nan 0.000 0.431 120 G N 0.475 108.734 108.800 -0.903 0.000 2.348 120 G HA2 0.598 4.391 3.960 -0.279 0.000 0.312 120 G HA3 0.598 4.391 3.960 -0.279 0.000 0.312 120 G C 0.055 174.326 174.900 -1.048 0.000 1.126 120 G CA 0.077 44.255 45.100 -1.536 0.000 0.865 120 G HN 1.220 nan 8.290 nan 0.000 0.474 121 G N -0.870 107.582 108.800 -0.580 0.000 2.533 121 G HA2 0.808 4.601 3.960 -0.279 0.000 0.304 121 G HA3 0.808 4.601 3.960 -0.279 0.000 0.304 121 G C -0.856 174.101 174.900 0.094 0.000 1.263 121 G CA -0.312 44.687 45.100 -0.168 0.000 0.964 121 G HN 1.533 nan 8.290 nan 0.000 0.479 122 V N -1.502 118.448 119.914 0.060 0.000 3.049 122 V HA 0.964 4.916 4.120 -0.279 0.000 0.309 122 V C -0.186 175.920 176.094 0.019 0.000 1.148 122 V CA -0.345 61.990 62.300 0.058 0.000 0.990 122 V CB 1.276 33.072 31.823 -0.044 0.000 1.039 122 V HN 1.481 nan 8.190 nan 0.000 0.430 123 S N 1.559 117.205 115.700 -0.089 0.000 2.776 123 S HA 0.596 4.898 4.470 -0.279 0.000 0.292 123 S C -0.590 173.669 174.600 -0.567 0.000 1.187 123 S CA -1.060 56.853 58.200 -0.478 0.000 0.834 123 S CB 1.223 64.260 63.200 -0.272 0.000 1.199 123 S HN 0.950 nan 8.310 nan 0.000 0.514 124 Q N 0.481 119.757 119.800 -0.872 0.000 2.352 124 Q HA 0.233 4.406 4.340 -0.279 0.000 0.326 124 Q C -0.054 175.919 176.000 -0.044 0.000 1.135 124 Q CA 0.857 56.431 55.803 -0.381 0.000 1.000 124 Q CB 0.238 28.834 28.738 -0.236 0.000 1.237 124 Q HN 0.683 nan 8.270 nan 0.000 0.409 125 T N 0.962 115.583 114.554 0.112 0.000 2.908 125 T HA 0.391 4.574 4.350 -0.279 0.000 0.290 125 T C -2.113 172.698 174.700 0.186 0.000 1.034 125 T CA -2.346 59.852 62.100 0.163 0.000 1.010 125 T CB 1.230 70.191 68.868 0.155 0.000 1.068 125 T HN 0.235 nan 8.240 nan 0.000 0.481 126 P HA -0.099 nan 4.420 nan 0.000 0.215 126 P C 1.748 179.134 177.300 0.143 0.000 1.153 126 P CA 1.394 64.582 63.100 0.146 0.000 0.853 126 P CB 0.020 31.794 31.700 0.124 0.000 0.788 127 S N -1.482 114.308 115.700 0.149 0.000 2.374 127 S HA -0.290 4.013 4.470 -0.279 0.000 0.227 127 S C 1.969 176.654 174.600 0.142 0.000 1.037 127 S CA 1.252 59.525 58.200 0.121 0.000 1.024 127 S CB -1.934 61.331 63.200 0.107 0.000 0.861 127 S HN 0.181 nan 8.310 nan 0.000 0.456 128 Y N 2.243 122.589 120.300 0.076 0.000 2.040 128 Y HA -0.214 4.164 4.550 -0.286 0.000 0.275 128 Y C 2.138 178.063 175.900 0.041 0.000 1.171 128 Y CA 1.641 59.792 58.100 0.085 0.000 1.123 128 Y CB -0.558 37.953 38.460 0.085 0.000 0.963 128 Y HN 0.154 nan 8.280 nan 0.000 0.493 129 L N 0.358 121.634 121.223 0.088 0.000 2.263 129 L HA -0.190 3.982 4.340 -0.279 0.000 0.216 129 L C 1.915 178.769 176.870 -0.028 0.000 1.111 129 L CA 2.012 56.854 54.840 0.004 0.000 0.773 129 L CB -1.238 40.888 42.059 0.110 0.000 0.906 129 L HN 0.438 nan 8.230 nan 0.000 0.439 130 S N -2.095 113.604 115.700 -0.002 0.000 2.704 130 S HA 0.072 4.375 4.470 -0.279 0.000 0.241 130 S C 0.754 175.335 174.600 -0.032 0.000 1.264 130 S CA -0.703 57.495 58.200 -0.004 0.000 1.236 130 S CB -1.345 61.869 63.200 0.023 0.000 0.928 130 S HN 0.310 nan 8.310 nan 0.000 0.492 131 C N 2.245 121.488 119.300 -0.095 0.000 2.598 131 C HA -0.110 4.182 4.460 -0.279 0.000 0.177 131 C C 1.490 176.456 174.990 -0.039 0.000 1.472 131 C CA 0.222 59.173 59.018 -0.112 0.000 2.307 131 C CB -1.934 25.756 27.740 -0.084 0.000 1.512 131 C HN 0.622 nan 8.230 nan 0.000 0.318 132 K N 0.847 121.241 120.400 -0.009 0.000 2.417 132 K HA 0.096 4.248 4.320 -0.279 0.000 0.196 132 K C 0.923 177.531 176.600 0.013 0.000 1.023 132 K CA 1.126 57.422 56.287 0.015 0.000 1.122 132 K CB -0.005 32.513 32.500 0.030 0.000 0.850 132 K HN 1.220 nan 8.250 nan 0.000 0.521 133 S N -0.104 115.619 115.700 0.038 0.000 2.966 133 S HA -0.153 4.149 4.470 -0.279 0.000 0.857 133 S C 0.790 175.294 174.600 -0.161 0.000 0.947 133 S CA 0.710 58.901 58.200 -0.015 0.000 1.385 133 S CB -0.787 62.386 63.200 -0.045 0.000 0.990 133 S HN 0.519 nan 8.310 nan 0.000 0.243 134 E N 2.416 122.351 120.200 -0.441 0.000 2.253 134 E HA -0.255 3.928 4.350 -0.279 0.000 0.202 134 E C 1.573 177.797 176.600 -0.626 0.000 1.014 134 E CA 2.282 57.993 56.400 -1.147 0.000 0.823 134 E CB -0.567 28.285 29.700 -1.414 0.000 0.736 134 E HN 0.865 nan 8.360 nan 0.000 0.478 135 T N 0.629 114.977 114.554 -0.343 0.000 2.698 135 T HA -0.111 4.072 4.350 -0.279 0.000 0.260 135 T C 1.565 176.165 174.700 -0.167 0.000 1.044 135 T CA 1.297 63.267 62.100 -0.217 0.000 1.149 135 T CB -0.249 68.534 68.868 -0.142 0.000 0.864 135 T HN 0.291 nan 8.240 nan 0.000 0.419 136 E N 0.760 120.882 120.200 -0.131 0.000 2.023 136 E HA -0.143 4.039 4.350 -0.279 0.000 0.196 136 E C 2.432 178.960 176.600 -0.121 0.000 1.003 136 E CA 1.347 57.693 56.400 -0.090 0.000 0.809 136 E CB -0.664 29.005 29.700 -0.052 0.000 0.755 136 E HN 0.254 nan 8.360 nan 0.000 0.449 137 V N 1.831 121.663 119.914 -0.136 0.000 2.282 137 V HA -0.330 3.623 4.120 -0.279 0.000 0.249 137 V C 2.354 178.170 176.094 -0.463 0.000 1.057 137 V CA 2.529 64.701 62.300 -0.213 0.000 1.032 137 V CB -0.342 31.483 31.823 0.003 0.000 0.645 137 V HN 0.195 nan 8.190 nan 0.000 0.447 138 K N -0.406 119.787 120.400 -0.344 0.000 2.211 138 K HA -0.209 3.943 4.320 -0.279 0.000 0.204 138 K C 2.201 178.752 176.600 -0.082 0.000 1.047 138 K CA 1.713 57.856 56.287 -0.241 0.000 0.935 138 K CB -0.179 32.245 32.500 -0.127 0.000 0.728 138 K HN 0.563 nan 8.250 nan 0.000 0.452 139 K N 0.368 120.721 120.400 -0.079 0.000 2.097 139 K HA -0.122 4.030 4.320 -0.279 0.000 0.206 139 K C 2.031 178.620 176.600 -0.020 0.000 1.049 139 K CA 1.442 57.736 56.287 0.012 0.000 0.933 139 K CB -0.155 32.330 32.500 -0.025 0.000 0.717 139 K HN 0.189 nan 8.250 nan 0.000 0.442 140 I N 0.686 121.145 120.570 -0.186 0.000 2.069 140 I HA -0.324 3.678 4.170 -0.279 0.000 0.237 140 I C 2.133 178.166 176.117 -0.140 0.000 1.053 140 I CA 1.733 62.855 61.300 -0.296 0.000 1.311 140 I CB -0.501 37.164 38.000 -0.559 0.000 1.030 140 I HN 0.119 nan 8.210 nan 0.000 0.398 141 F N -0.240 119.623 119.950 -0.145 0.000 2.184 141 F HA -0.328 4.029 4.527 -0.284 0.000 0.301 141 F C 2.669 178.384 175.800 -0.142 0.000 1.076 141 F CA 0.842 58.763 58.000 -0.133 0.000 1.295 141 F CB -0.603 38.328 39.000 -0.114 0.000 1.026 141 F HN 0.273 nan 8.300 nan 0.000 0.494 142 H N -0.222 118.928 119.070 0.134 0.000 2.403 142 H HA -0.130 4.259 4.556 -0.278 0.000 0.298 142 H C 2.185 177.522 175.328 0.014 0.000 1.059 142 H CA 1.308 57.396 56.048 0.067 0.000 1.363 142 H CB -0.398 29.383 29.762 0.033 0.000 1.410 142 H HN 0.399 nan 8.280 nan 0.000 0.528 143 Q N 1.034 120.893 119.800 0.099 0.000 2.084 143 Q HA -0.176 3.996 4.340 -0.279 0.000 0.202 143 Q C 1.806 177.779 176.000 -0.044 0.000 0.978 143 Q CA 1.546 57.364 55.803 0.025 0.000 0.844 143 Q CB 0.202 28.951 28.738 0.020 0.000 0.898 143 Q HN 0.561 nan 8.270 nan 0.000 0.426 144 Q N -0.063 119.689 119.800 -0.080 0.000 2.137 144 Q HA -0.099 4.074 4.340 -0.279 0.000 0.198 144 Q C 2.166 177.991 176.000 -0.290 0.000 0.960 144 Q CA 0.802 56.467 55.803 -0.230 0.000 0.847 144 Q CB -0.113 28.540 28.738 -0.142 0.000 0.915 144 Q HN 0.309 nan 8.270 nan 0.000 0.448 145 L N 1.857 123.080 121.223 0.000 0.000 2.043 145 L HA -0.249 3.924 4.340 -0.279 0.000 0.212 145 L C 2.228 179.135 176.870 0.063 0.000 1.075 145 L CA 2.092 57.014 54.840 0.136 0.000 0.752 145 L CB -0.634 41.501 42.059 0.127 0.000 0.891 145 L HN 0.264 nan 8.230 nan 0.000 0.432 146 E N -0.722 119.486 120.200 0.013 0.000 2.035 146 E HA -0.270 3.913 4.350 -0.279 0.000 0.204 146 E C 2.045 178.622 176.600 -0.038 0.000 1.025 146 E CA 2.681 59.083 56.400 0.004 0.000 0.835 146 E CB -0.321 29.374 29.700 -0.009 0.000 0.764 146 E HN 0.363 nan 8.360 nan 0.000 0.457 147 V N 0.467 120.287 119.914 -0.156 0.000 2.282 147 V HA -0.280 3.673 4.120 -0.279 0.000 0.249 147 V C 2.267 178.315 176.094 -0.077 0.000 1.057 147 V CA 2.154 64.347 62.300 -0.179 0.000 1.032 147 V CB -0.751 30.868 31.823 -0.340 0.000 0.645 147 V HN 0.320 nan 8.190 nan 0.000 0.447 148 F N -1.271 118.683 119.950 0.007 0.000 2.202 148 F HA -0.178 4.180 4.527 -0.281 0.000 0.301 148 F C 2.376 178.175 175.800 -0.001 0.000 1.082 148 F CA 1.068 59.063 58.000 -0.008 0.000 1.313 148 F CB -0.871 38.115 39.000 -0.024 0.000 1.024 148 F HN 0.120 nan 8.300 nan 0.000 0.495 149 M N 0.039 119.744 119.600 0.177 0.000 2.077 149 M HA -0.139 4.174 4.480 -0.279 0.000 0.261 149 M C 2.111 178.459 176.300 0.080 0.000 1.070 149 M CA 1.426 56.793 55.300 0.111 0.000 1.125 149 M CB -1.062 31.589 32.600 0.086 0.000 1.339 149 M HN -0.002 nan 8.290 nan 0.000 0.409 150 K N 0.712 121.148 120.400 0.060 0.000 2.211 150 K HA -0.084 4.069 4.320 -0.279 0.000 0.204 150 K C 0.705 177.335 176.600 0.050 0.000 1.047 150 K CA 0.918 57.230 56.287 0.042 0.000 0.935 150 K CB -0.325 32.188 32.500 0.022 0.000 0.728 150 K HN 0.276 nan 8.250 nan 0.000 0.452 151 K N 1.754 122.198 120.400 0.072 0.000 3.147 151 K HA 0.139 4.292 4.320 -0.279 0.000 0.214 151 K C -0.586 176.058 176.600 0.073 0.000 1.221 151 K CA -0.320 56.010 56.287 0.072 0.000 1.117 151 K CB -0.355 32.198 32.500 0.088 0.000 1.278 151 K HN 0.128 nan 8.250 nan 0.000 0.479 152 N N 1.783 120.519 118.700 0.060 0.000 2.953 152 N HA -0.179 4.394 4.740 -0.279 0.000 0.293 152 N C 0.463 175.995 175.510 0.037 0.000 1.029 152 N CA 0.717 53.796 53.050 0.049 0.000 0.860 152 N CB -0.753 37.756 38.487 0.037 0.000 0.940 152 N HN 0.224 nan 8.380 nan 0.000 0.610 153 V N -1.616 118.320 119.914 0.036 0.000 2.715 153 V HA 0.072 4.024 4.120 -0.279 0.000 0.299 153 V C 1.334 177.414 176.094 -0.024 0.000 1.054 153 V CA -0.191 62.090 62.300 -0.031 0.000 1.077 153 V CB 1.440 33.200 31.823 -0.106 0.000 0.972 153 V HN 0.200 nan 8.190 nan 0.000 0.484 154 D N 3.382 123.771 120.400 -0.018 0.000 2.178 154 D HA 0.063 4.536 4.640 -0.279 0.000 0.201 154 D C 0.318 176.754 176.300 0.227 0.000 0.980 154 D CA 2.358 56.423 54.000 0.108 0.000 0.842 154 D CB 0.116 41.031 40.800 0.192 0.000 0.948 154 D HN 0.804 nan 8.370 nan 0.000 0.472 155 F N -1.839 118.070 119.950 -0.070 0.000 2.807 155 F HA 0.470 4.830 4.527 -0.280 0.000 0.316 155 F C -2.000 173.717 175.800 -0.138 0.000 1.162 155 F CA -1.361 56.592 58.000 -0.078 0.000 0.910 155 F CB 0.804 39.773 39.000 -0.053 0.000 1.314 155 F HN -0.388 nan 8.300 nan 0.000 0.454 156 L N 2.322 123.532 121.223 -0.022 0.000 2.330 156 L HA 0.719 4.891 4.340 -0.279 0.000 0.271 156 L C -0.817 175.997 176.870 -0.093 0.000 1.013 156 L CA -0.976 53.739 54.840 -0.208 0.000 0.816 156 L CB 2.138 44.114 42.059 -0.137 0.000 1.287 156 L HN 0.593 nan 8.230 nan 0.000 0.435 157 I N 1.630 122.080 120.570 -0.200 0.000 2.478 157 I HA 0.445 4.448 4.170 -0.279 0.000 0.287 157 I C -0.430 175.633 176.117 -0.090 0.000 1.042 157 I CA -0.531 60.701 61.300 -0.114 0.000 1.067 157 I CB 2.088 40.014 38.000 -0.123 0.000 1.233 157 I HN 0.625 nan 8.210 nan 0.000 0.431 158 A N 6.799 129.572 122.820 -0.078 0.000 2.280 158 A HA 0.631 4.783 4.320 -0.279 0.000 0.320 158 A C -0.164 177.503 177.584 0.139 0.000 1.366 158 A CA -0.335 51.705 52.037 0.005 0.000 0.938 158 A CB 0.243 19.075 19.000 -0.280 0.000 1.157 158 A HN 0.813 nan 8.150 nan 0.000 0.536 159 E N 1.164 121.547 120.200 0.305 0.000 2.393 159 E HA 0.607 4.789 4.350 -0.279 0.000 0.265 159 E C -1.062 175.673 176.600 0.226 0.000 0.941 159 E CA -1.188 55.320 56.400 0.180 0.000 0.801 159 E CB 0.717 30.400 29.700 -0.028 0.000 1.313 159 E HN 0.479 nan 8.360 nan 0.000 0.435 160 Y N -1.494 118.774 120.300 -0.054 0.000 3.568 160 Y HA -0.172 4.197 4.550 -0.301 0.000 0.220 160 Y C -1.224 174.425 175.900 -0.417 0.000 1.319 160 Y CA 0.482 58.435 58.100 -0.245 0.000 1.629 160 Y CB -1.998 36.290 38.460 -0.286 0.000 1.515 160 Y HN 0.436 nan 8.280 nan 0.000 0.613 161 F N -0.214 119.692 119.950 -0.072 0.000 2.469 161 F HA 0.419 4.784 4.527 -0.270 0.000 0.332 161 F C 1.154 176.846 175.800 -0.181 0.000 1.103 161 F CA -0.918 57.015 58.000 -0.111 0.000 0.979 161 F CB 1.357 40.273 39.000 -0.140 0.000 1.137 161 F HN 0.012 nan 8.300 nan 0.000 0.463 162 E N 0.844 120.995 120.200 -0.081 0.000 2.498 162 E HA 0.084 4.266 4.350 -0.279 0.000 0.203 162 E C -0.769 175.523 176.600 -0.514 0.000 1.013 162 E CA 0.108 56.331 56.400 -0.294 0.000 0.927 162 E CB 0.337 29.817 29.700 -0.367 0.000 1.012 162 E HN 0.624 nan 8.360 nan 0.000 0.482 163 H N -0.518 118.487 119.070 -0.108 0.000 3.078 163 H HA 0.059 4.450 4.556 -0.276 0.000 0.319 163 H C 1.188 176.358 175.328 -0.263 0.000 0.995 163 H CA -0.517 55.378 56.048 -0.255 0.000 1.417 163 H CB 1.342 30.877 29.762 -0.380 0.000 1.598 163 H HN -0.136 nan 8.280 nan 0.000 0.515 164 V N 0.405 120.240 119.914 -0.131 0.000 2.282 164 V HA -0.282 3.671 4.120 -0.279 0.000 0.249 164 V C 1.839 177.766 176.094 -0.278 0.000 1.057 164 V CA 1.831 64.017 62.300 -0.190 0.000 1.032 164 V CB -0.297 31.443 31.823 -0.138 0.000 0.645 164 V HN 0.566 nan 8.190 nan 0.000 0.447 165 E N 0.718 120.763 120.200 -0.259 0.000 2.132 165 E HA -0.318 3.865 4.350 -0.279 0.000 0.218 165 E C 2.188 178.263 176.600 -0.875 0.000 1.058 165 E CA 2.495 58.640 56.400 -0.426 0.000 0.882 165 E CB -0.554 28.996 29.700 -0.249 0.000 0.774 165 E HN 0.886 nan 8.360 nan 0.000 0.467 166 E N -0.408 119.284 120.200 -0.846 0.000 2.028 166 E HA -0.118 4.064 4.350 -0.279 0.000 0.190 166 E C 2.073 178.468 176.600 -0.341 0.000 0.984 166 E CA 0.894 56.827 56.400 -0.778 0.000 0.800 166 E CB -0.198 28.916 29.700 -0.976 0.000 0.758 166 E HN 0.229 nan 8.360 nan 0.000 0.448 167 A N 0.849 123.364 122.820 -0.507 0.000 1.903 167 A HA -0.228 3.924 4.320 -0.279 0.000 0.219 167 A C 2.434 179.681 177.584 -0.562 0.000 1.191 167 A CA 1.951 53.346 52.037 -1.070 0.000 0.638 167 A CB -1.057 17.365 19.000 -0.964 0.000 0.823 167 A HN 0.263 nan 8.150 nan 0.000 0.451 168 V N -1.797 117.906 119.914 -0.352 0.000 2.392 168 V HA -0.292 3.661 4.120 -0.279 0.000 0.249 168 V C 2.385 178.504 176.094 0.042 0.000 1.059 168 V CA 1.871 64.072 62.300 -0.165 0.000 1.051 168 V CB -1.017 30.729 31.823 -0.127 0.000 0.658 168 V HN 0.776 nan 8.190 nan 0.000 0.455 169 W N 0.140 121.412 121.300 -0.045 0.000 2.381 169 W HA -0.064 4.431 4.660 -0.275 0.000 0.301 169 W C 2.716 179.291 176.519 0.093 0.000 1.205 169 W CA 1.194 58.583 57.345 0.074 0.000 1.285 169 W CB -1.481 28.086 29.460 0.179 0.000 1.133 169 W HN 0.295 nan 8.180 nan 0.000 0.521 170 A N 0.375 123.314 122.820 0.199 0.000 1.851 170 A HA -0.191 3.961 4.320 -0.279 0.000 0.216 170 A C 2.229 179.692 177.584 -0.200 0.000 1.195 170 A CA 2.815 54.688 52.037 -0.274 0.000 0.622 170 A CB -1.217 17.291 19.000 -0.820 0.000 0.831 170 A HN 0.020 nan 8.150 nan 0.000 0.444 171 V N 0.112 119.897 119.914 -0.215 0.000 2.278 171 V HA -0.357 3.596 4.120 -0.279 0.000 0.251 171 V C 2.472 178.532 176.094 -0.057 0.000 1.062 171 V CA 2.585 64.796 62.300 -0.147 0.000 1.038 171 V CB -1.002 30.735 31.823 -0.145 0.000 0.646 171 V HN 0.662 nan 8.190 nan 0.000 0.447 172 E N -0.079 120.125 120.200 0.007 0.000 2.038 172 E HA -0.237 3.945 4.350 -0.279 0.000 0.195 172 E C 2.343 178.968 176.600 0.041 0.000 1.000 172 E CA 1.430 57.859 56.400 0.049 0.000 0.803 172 E CB -0.396 29.369 29.700 0.109 0.000 0.750 172 E HN 0.611 nan 8.360 nan 0.000 0.448 173 A N 1.096 123.938 122.820 0.036 0.000 1.908 173 A HA -0.177 3.975 4.320 -0.279 0.000 0.218 173 A C 2.105 179.588 177.584 -0.168 0.000 1.181 173 A CA 1.096 53.075 52.037 -0.096 0.000 0.627 173 A CB -0.416 18.523 19.000 -0.101 0.000 0.818 173 A HN 0.130 nan 8.150 nan 0.000 0.445 174 L N -0.777 120.380 121.223 -0.110 0.000 2.109 174 L HA -0.075 4.098 4.340 -0.279 0.000 0.207 174 L C 2.303 179.164 176.870 -0.015 0.000 1.086 174 L CA 1.950 56.746 54.840 -0.072 0.000 0.760 174 L CB -1.260 40.745 42.059 -0.089 0.000 0.910 174 L HN 0.355 nan 8.230 nan 0.000 0.437 175 K N 0.164 120.559 120.400 -0.007 0.000 2.218 175 K HA -0.161 3.991 4.320 -0.279 0.000 0.205 175 K C 1.937 178.561 176.600 0.039 0.000 1.046 175 K CA 1.352 57.648 56.287 0.014 0.000 0.933 175 K CB -0.340 32.168 32.500 0.014 0.000 0.728 175 K HN 0.180 nan 8.250 nan 0.000 0.454 176 T N -0.249 114.343 114.554 0.064 0.000 2.760 176 T HA -0.211 3.971 4.350 -0.279 0.000 0.269 176 T C 1.707 176.457 174.700 0.084 0.000 1.047 176 T CA 1.773 63.935 62.100 0.103 0.000 1.139 176 T CB -0.454 68.544 68.868 0.218 0.000 0.855 176 T HN 0.564 nan 8.240 nan 0.000 0.471 177 S N 0.286 116.029 115.700 0.072 0.000 2.453 177 S HA 0.211 4.514 4.470 -0.279 0.000 0.231 177 S C 1.976 176.607 174.600 0.051 0.000 1.005 177 S CA 0.964 59.203 58.200 0.066 0.000 0.949 177 S CB -0.514 62.726 63.200 0.066 0.000 0.774 177 S HN 0.781 nan 8.310 nan 0.000 0.510 178 G N 1.038 109.864 108.800 0.043 0.000 2.155 178 G HA2 -0.274 3.519 3.960 -0.279 0.000 0.257 178 G HA3 -0.274 3.519 3.960 -0.279 0.000 0.257 178 G C -0.047 174.874 174.900 0.035 0.000 0.983 178 G CA 0.575 45.696 45.100 0.035 0.000 0.676 178 G HN 0.634 nan 8.290 nan 0.000 0.528 179 K N 0.389 120.814 120.400 0.041 0.000 2.095 179 K HA 0.498 4.650 4.320 -0.279 0.000 0.252 179 K C -2.473 174.159 176.600 0.054 0.000 0.977 179 K CA -2.107 54.212 56.287 0.052 0.000 0.900 179 K CB 1.089 33.626 32.500 0.061 0.000 1.060 179 K HN -0.052 nan 8.250 nan 0.000 0.449 180 P HA 0.049 nan 4.420 nan 0.000 0.267 180 P C -0.784 176.566 177.300 0.083 0.000 1.200 180 P CA 0.393 63.522 63.100 0.048 0.000 0.772 180 P CB 0.425 32.127 31.700 0.003 0.000 0.855 181 I N 1.596 122.188 120.570 0.035 0.000 2.466 181 I HA 0.563 4.566 4.170 -0.279 0.000 0.289 181 I C -0.262 175.848 176.117 -0.011 0.000 1.026 181 I CA -0.864 60.448 61.300 0.020 0.000 1.078 181 I CB 2.057 40.041 38.000 -0.027 0.000 1.249 181 I HN 0.272 nan 8.210 nan 0.000 0.429 182 A N 5.092 127.909 122.820 -0.004 0.000 2.318 182 A HA 0.891 5.044 4.320 -0.279 0.000 0.317 182 A C -0.559 176.952 177.584 -0.121 0.000 1.159 182 A CA -0.528 51.462 52.037 -0.079 0.000 0.799 182 A CB 1.333 20.270 19.000 -0.106 0.000 1.194 182 A HN 0.782 nan 8.150 nan 0.000 0.479 183 A N 2.603 125.332 122.820 -0.152 0.000 2.310 183 A HA 0.745 4.898 4.320 -0.279 0.000 0.304 183 A C 0.225 177.706 177.584 -0.172 0.000 1.231 183 A CA 0.011 51.939 52.037 -0.181 0.000 0.799 183 A CB 0.363 19.226 19.000 -0.227 0.000 1.162 183 A HN 1.394 nan 8.150 nan 0.000 0.486 184 T N -0.079 114.387 114.554 -0.147 0.000 2.949 184 T HA 0.870 5.053 4.350 -0.279 0.000 0.287 184 T C -0.093 174.551 174.700 -0.093 0.000 1.034 184 T CA -0.710 61.303 62.100 -0.146 0.000 1.018 184 T CB 1.271 70.029 68.868 -0.184 0.000 1.135 184 T HN 0.549 nan 8.240 nan 0.000 0.532 185 M N 0.585 120.120 119.600 -0.109 0.000 2.575 185 M HA 0.432 4.745 4.480 -0.279 0.000 0.284 185 M C -1.050 175.180 176.300 -0.117 0.000 1.253 185 M CA -0.994 54.263 55.300 -0.071 0.000 0.861 185 M CB 2.728 35.280 32.600 -0.080 0.000 1.733 185 M HN 0.914 nan 8.290 nan 0.000 0.462 186 C N 2.036 121.264 119.300 -0.121 0.000 2.125 186 C HA 0.807 5.099 4.460 -0.279 0.000 0.355 186 C C -0.189 174.799 174.990 -0.003 0.000 1.047 186 C CA -0.957 58.005 59.018 -0.093 0.000 1.501 186 C CB -2.304 25.238 27.740 -0.329 0.000 1.783 186 C HN 0.770 nan 8.230 nan 0.000 0.455 187 I N -0.390 120.125 120.570 -0.091 0.000 2.827 187 I HA 0.892 4.895 4.170 -0.279 0.000 0.298 187 I C 0.274 175.990 176.117 -0.667 0.000 1.235 187 I CA -0.619 60.590 61.300 -0.152 0.000 1.021 187 I CB 1.641 39.555 38.000 -0.144 0.000 1.259 187 I HN 0.490 nan 8.210 nan 0.000 0.427 188 G N 3.258 111.597 108.800 -0.770 0.000 2.494 188 G HA2 0.474 4.267 3.960 -0.279 0.000 0.270 188 G HA3 0.474 4.267 3.960 -0.279 0.000 0.270 188 G C -2.073 172.568 174.900 -0.432 0.000 1.423 188 G CA -1.117 43.329 45.100 -1.090 0.000 1.055 188 G HN 0.541 nan 8.290 nan 0.000 0.536 189 P HA 0.042 nan 4.420 nan 0.000 0.223 189 P C 1.034 178.284 177.300 -0.084 0.000 1.151 189 P CA 0.910 63.927 63.100 -0.139 0.000 0.787 189 P CB 0.222 31.874 31.700 -0.079 0.000 0.788 190 E N -0.326 119.842 120.200 -0.053 0.000 2.485 190 E HA 0.261 4.444 4.350 -0.279 0.000 0.194 190 E C 0.993 177.582 176.600 -0.017 0.000 1.098 190 E CA -0.012 56.379 56.400 -0.015 0.000 0.878 190 E CB -0.529 29.184 29.700 0.022 0.000 0.939 190 E HN 0.124 nan 8.360 nan 0.000 0.503 191 G N 2.125 110.896 108.800 -0.048 0.000 2.760 191 G HA2 -0.233 3.560 3.960 -0.279 0.000 0.246 191 G HA3 -0.233 3.560 3.960 -0.279 0.000 0.246 191 G C -0.502 174.380 174.900 -0.031 0.000 1.359 191 G CA -0.333 44.743 45.100 -0.040 0.000 0.861 191 G HN 0.311 nan 8.290 nan 0.000 0.541 192 D N -1.139 119.243 120.400 -0.029 0.000 2.506 192 D HA 0.451 4.923 4.640 -0.279 0.000 0.272 192 D C 1.606 177.906 176.300 -0.001 0.000 1.214 192 D CA -0.909 53.059 54.000 -0.053 0.000 1.067 192 D CB 0.098 40.834 40.800 -0.107 0.000 1.117 192 D HN 0.349 nan 8.370 nan 0.000 0.578 193 L N -0.357 120.816 121.223 -0.083 0.000 2.784 193 L HA -0.033 4.140 4.340 -0.279 0.000 0.247 193 L C 0.667 177.798 176.870 0.435 0.000 1.162 193 L CA 1.099 55.982 54.840 0.073 0.000 0.881 193 L CB -1.749 40.258 42.059 -0.087 0.000 1.032 193 L HN 0.414 nan 8.230 nan 0.000 0.446 194 H N -1.924 117.205 119.070 0.099 0.000 3.367 194 H HA 0.420 4.809 4.556 -0.278 0.000 0.257 194 H C 1.637 176.996 175.328 0.052 0.000 1.201 194 H CA -0.210 55.899 56.048 0.101 0.000 1.102 194 H CB 0.583 30.421 29.762 0.127 0.000 1.656 194 H HN 0.078 nan 8.280 nan 0.000 0.662 195 G N 0.526 109.415 108.800 0.149 0.000 2.205 195 G HA2 -0.317 3.476 3.960 -0.279 0.000 0.261 195 G HA3 -0.317 3.476 3.960 -0.279 0.000 0.261 195 G C 0.282 175.212 174.900 0.051 0.000 0.980 195 G CA 0.387 45.535 45.100 0.079 0.000 0.632 195 G HN 0.239 nan 8.290 nan 0.000 0.533 196 V N 3.021 122.970 119.914 0.059 0.000 2.434 196 V HA 0.386 4.338 4.120 -0.279 0.000 0.281 196 V C 1.489 177.579 176.094 -0.007 0.000 1.005 196 V CA 0.322 62.636 62.300 0.023 0.000 1.089 196 V CB 0.419 32.252 31.823 0.017 0.000 0.978 196 V HN 1.046 nan 8.190 nan 0.000 0.474 197 S N 7.810 123.502 115.700 -0.013 0.000 2.572 197 S HA 0.143 4.446 4.470 -0.279 0.000 0.267 197 S C -0.782 173.788 174.600 -0.049 0.000 1.361 197 S CA -0.469 57.713 58.200 -0.030 0.000 1.009 197 S CB 0.609 63.794 63.200 -0.025 0.000 0.888 197 S HN 0.634 nan 8.310 nan 0.000 0.553 198 P HA -0.094 nan 4.420 nan 0.000 0.215 198 P C 1.726 178.982 177.300 -0.073 0.000 1.157 198 P CA 2.011 65.061 63.100 -0.084 0.000 0.868 198 P CB -0.793 30.848 31.700 -0.098 0.000 0.788 199 G N 0.576 109.340 108.800 -0.060 0.000 2.514 199 G HA2 -0.282 3.511 3.960 -0.279 0.000 0.217 199 G HA3 -0.282 3.511 3.960 -0.279 0.000 0.217 199 G C 1.737 176.605 174.900 -0.053 0.000 1.198 199 G CA 0.725 45.792 45.100 -0.055 0.000 0.780 199 G HN 0.214 nan 8.290 nan 0.000 0.565 200 E N -0.074 120.099 120.200 -0.045 0.000 2.070 200 E HA -0.165 4.018 4.350 -0.279 0.000 0.197 200 E C 2.728 179.296 176.600 -0.053 0.000 1.004 200 E CA 1.158 57.534 56.400 -0.041 0.000 0.805 200 E CB -0.483 29.200 29.700 -0.028 0.000 0.744 200 E HN 0.416 nan 8.360 nan 0.000 0.451 201 C N 0.491 119.753 119.300 -0.064 0.000 2.386 201 C HA -0.226 4.067 4.460 -0.279 0.000 0.279 201 C C 2.853 177.788 174.990 -0.090 0.000 1.208 201 C CA 1.420 60.388 59.018 -0.083 0.000 1.747 201 C CB -1.370 26.313 27.740 -0.096 0.000 2.046 201 C HN 0.583 nan 8.230 nan 0.000 0.453 202 A N 0.147 122.913 122.820 -0.089 0.000 1.915 202 A HA -0.198 3.954 4.320 -0.279 0.000 0.220 202 A C 2.233 179.769 177.584 -0.080 0.000 1.198 202 A CA 2.793 54.777 52.037 -0.089 0.000 0.647 202 A CB -1.034 17.916 19.000 -0.084 0.000 0.825 202 A HN 0.419 nan 8.150 nan 0.000 0.456 203 V N -0.138 119.736 119.914 -0.067 0.000 2.214 203 V HA -0.353 3.599 4.120 -0.279 0.000 0.247 203 V C 2.576 178.636 176.094 -0.057 0.000 1.051 203 V CA 2.502 64.768 62.300 -0.057 0.000 1.003 203 V CB -0.993 30.802 31.823 -0.046 0.000 0.635 203 V HN 0.595 nan 8.190 nan 0.000 0.447 204 R N -0.363 120.103 120.500 -0.056 0.000 2.119 204 R HA -0.203 3.970 4.340 -0.279 0.000 0.246 204 R C 2.280 178.538 176.300 -0.069 0.000 1.146 204 R CA 1.781 57.849 56.100 -0.054 0.000 0.962 204 R CB -0.602 29.664 30.300 -0.057 0.000 0.863 204 R HN 0.445 nan 8.270 nan 0.000 0.442 205 L N 0.412 121.579 121.223 -0.093 0.000 2.056 205 L HA -0.155 4.018 4.340 -0.279 0.000 0.207 205 L C 2.620 179.435 176.870 -0.090 0.000 1.078 205 L CA 1.202 55.974 54.840 -0.113 0.000 0.749 205 L CB -0.625 41.349 42.059 -0.142 0.000 0.901 205 L HN 0.201 nan 8.230 nan 0.000 0.433 206 V N -2.657 117.211 119.914 -0.078 0.000 2.379 206 V HA -0.206 3.746 4.120 -0.279 0.000 0.245 206 V C 2.315 178.380 176.094 -0.050 0.000 1.044 206 V CA 1.346 63.607 62.300 -0.065 0.000 1.036 206 V CB -0.661 31.122 31.823 -0.067 0.000 0.664 206 V HN 0.354 nan 8.190 nan 0.000 0.453 207 K N 1.282 121.655 120.400 -0.044 0.000 2.152 207 K HA 0.022 4.174 4.320 -0.279 0.000 0.206 207 K C 2.213 178.800 176.600 -0.022 0.000 1.048 207 K CA 1.524 57.793 56.287 -0.029 0.000 0.933 207 K CB -0.501 31.985 32.500 -0.024 0.000 0.721 207 K HN 0.618 nan 8.250 nan 0.000 0.447 208 A N 0.189 122.991 122.820 -0.029 0.000 2.239 208 A HA 0.108 4.261 4.320 -0.279 0.000 0.209 208 A C 1.353 178.922 177.584 -0.024 0.000 1.171 208 A CA 1.105 53.131 52.037 -0.019 0.000 0.768 208 A CB -0.263 18.718 19.000 -0.032 0.000 0.790 208 A HN 0.457 nan 8.150 nan 0.000 0.478 209 G N -2.653 106.128 108.800 -0.031 0.000 2.175 209 G HA2 0.175 3.968 3.960 -0.279 0.000 0.182 209 G HA3 0.175 3.968 3.960 -0.279 0.000 0.182 209 G C 0.290 175.168 174.900 -0.037 0.000 1.003 209 G CA -0.007 45.076 45.100 -0.027 0.000 0.666 209 G HN 1.489 nan 8.290 nan 0.000 0.506 210 A N 0.390 123.177 122.820 -0.056 0.000 2.404 210 A HA 0.799 4.952 4.320 -0.279 0.000 0.273 210 A C 1.436 178.995 177.584 -0.041 0.000 1.144 210 A CA 1.114 53.114 52.037 -0.061 0.000 0.806 210 A CB 0.827 19.771 19.000 -0.093 0.000 1.080 210 A HN 1.672 nan 8.150 nan 0.000 0.509 211 A N 3.057 125.866 122.820 -0.019 0.000 2.081 211 A HA 0.402 4.555 4.320 -0.279 0.000 0.214 211 A C 0.632 178.251 177.584 0.057 0.000 1.158 211 A CA 0.671 52.720 52.037 0.021 0.000 0.724 211 A CB -0.039 18.986 19.000 0.041 0.000 0.826 211 A HN 0.730 nan 8.150 nan 0.000 0.463 212 I N 0.435 121.006 120.570 0.002 0.000 2.466 212 I HA 0.446 4.449 4.170 -0.279 0.000 0.289 212 I C -1.250 174.819 176.117 -0.081 0.000 1.026 212 I CA -0.700 60.595 61.300 -0.010 0.000 1.078 212 I CB 2.288 40.243 38.000 -0.075 0.000 1.249 212 I HN -0.147 nan 8.210 nan 0.000 0.429 213 V N 4.253 124.119 119.914 -0.079 0.000 2.962 213 V HA 1.001 4.954 4.120 -0.279 0.000 0.313 213 V C 0.227 176.251 176.094 -0.115 0.000 1.099 213 V CA -0.340 61.893 62.300 -0.111 0.000 0.971 213 V CB 1.969 33.731 31.823 -0.102 0.000 1.028 213 V HN 1.010 nan 8.190 nan 0.000 0.430 214 G N 0.761 109.482 108.800 -0.132 0.000 2.356 214 G HA2 0.498 4.290 3.960 -0.279 0.000 0.281 214 G HA3 0.498 4.290 3.960 -0.279 0.000 0.281 214 G C -1.946 172.873 174.900 -0.136 0.000 1.246 214 G CA 0.211 45.237 45.100 -0.123 0.000 0.889 214 G HN 1.088 nan 8.290 nan 0.000 0.486 215 V N 1.531 121.366 119.914 -0.132 0.000 2.735 215 V HA 0.817 4.769 4.120 -0.279 0.000 0.310 215 V C -1.457 174.544 176.094 -0.155 0.000 1.061 215 V CA -0.556 61.657 62.300 -0.144 0.000 0.913 215 V CB 1.793 33.524 31.823 -0.154 0.000 1.005 215 V HN 1.275 nan 8.190 nan 0.000 0.428 216 N N 5.105 123.694 118.700 -0.186 0.000 2.260 216 N HA 0.419 4.991 4.740 -0.279 0.000 0.293 216 N C -0.356 174.997 175.510 -0.262 0.000 1.058 216 N CA 0.267 53.166 53.050 -0.252 0.000 0.824 216 N CB 1.460 39.738 38.487 -0.347 0.000 1.551 216 N HN 1.154 nan 8.380 nan 0.000 0.475 217 C N 1.248 120.402 119.300 -0.244 0.000 0.168 217 C HA -0.251 4.041 4.460 -0.279 0.000 0.017 217 C C 1.399 176.416 174.990 0.045 0.000 0.171 217 C CA 1.673 60.584 59.018 -0.179 0.000 0.499 217 C CB -1.975 25.620 27.740 -0.242 0.000 3.212 217 C HN 1.240 nan 8.230 nan 0.000 1.118 218 H N -1.963 116.987 119.070 -0.201 0.000 4.218 218 H HA -0.225 4.178 4.556 -0.255 0.000 0.175 218 H C -0.284 174.801 175.328 -0.406 0.000 0.884 218 H CA 2.631 58.572 56.048 -0.179 0.000 1.231 218 H CB -1.194 28.615 29.762 0.079 0.000 1.025 218 H HN 0.588 nan 8.280 nan 0.000 0.371 219 F N 0.622 120.479 119.950 -0.156 0.000 2.588 219 F HA 0.251 4.631 4.527 -0.246 0.000 0.314 219 F C -0.105 175.588 175.800 -0.179 0.000 1.134 219 F CA -1.125 56.796 58.000 -0.132 0.000 0.961 219 F CB 1.118 40.078 39.000 -0.066 0.000 1.239 219 F HN -0.031 nan 8.300 nan 0.000 0.448 220 D N 2.918 123.307 120.400 -0.018 0.000 2.346 220 D HA 0.062 4.535 4.640 -0.279 0.000 0.236 220 D C -2.070 174.165 176.300 -0.107 0.000 1.259 220 D CA -1.382 52.556 54.000 -0.105 0.000 0.898 220 D CB 0.142 40.896 40.800 -0.076 0.000 1.178 220 D HN 0.183 nan 8.370 nan 0.000 0.457 221 P HA -0.273 nan 4.420 nan 0.000 0.214 221 P C 1.692 178.975 177.300 -0.028 0.000 1.172 221 P CA 3.061 65.982 63.100 -0.298 0.000 0.925 221 P CB -0.202 31.269 31.700 -0.382 0.000 0.793 222 S N -1.587 114.140 115.700 0.045 0.000 2.359 222 S HA -0.240 4.063 4.470 -0.279 0.000 0.222 222 S C 1.967 176.617 174.600 0.083 0.000 1.038 222 S CA 2.528 60.788 58.200 0.099 0.000 1.051 222 S CB -2.120 61.147 63.200 0.112 0.000 0.944 222 S HN 0.138 nan 8.310 nan 0.000 0.433 223 T N 2.589 117.195 114.554 0.087 0.000 2.580 223 T HA -0.134 4.049 4.350 -0.279 0.000 0.265 223 T C 2.176 176.887 174.700 0.017 0.000 1.063 223 T CA 1.927 64.081 62.100 0.089 0.000 1.170 223 T CB -1.160 67.844 68.868 0.227 0.000 0.863 223 T HN 0.538 nan 8.240 nan 0.000 0.418 224 S N 1.331 117.043 115.700 0.020 0.000 2.413 224 S HA -0.094 4.208 4.470 -0.279 0.000 0.237 224 S C 1.880 176.476 174.600 -0.006 0.000 1.044 224 S CA 1.038 59.219 58.200 -0.032 0.000 1.024 224 S CB -0.542 62.645 63.200 -0.022 0.000 0.829 224 S HN 0.373 nan 8.310 nan 0.000 0.475 225 L N 0.457 121.713 121.223 0.056 0.000 2.492 225 L HA 0.022 4.194 4.340 -0.279 0.000 0.223 225 L C 2.412 179.293 176.870 0.018 0.000 1.132 225 L CA 0.540 55.420 54.840 0.067 0.000 0.850 225 L CB -0.356 41.781 42.059 0.130 0.000 0.966 225 L HN 0.343 nan 8.230 nan 0.000 0.454 226 Q N -0.518 119.282 119.800 0.000 0.000 2.123 226 Q HA -0.127 4.045 4.340 -0.279 0.000 0.199 226 Q C 2.124 178.094 176.000 -0.050 0.000 0.966 226 Q CA 1.918 57.711 55.803 -0.016 0.000 0.845 226 Q CB -0.024 28.707 28.738 -0.012 0.000 0.907 226 Q HN 0.404 nan 8.270 nan 0.000 0.439 227 T N 1.259 115.759 114.554 -0.091 0.000 2.737 227 T HA -0.091 4.092 4.350 -0.279 0.000 0.265 227 T C 1.789 176.435 174.700 -0.090 0.000 1.038 227 T CA 0.752 62.778 62.100 -0.123 0.000 1.144 227 T CB -0.101 68.645 68.868 -0.204 0.000 0.866 227 T HN 0.133 nan 8.240 nan 0.000 0.434 228 I N 1.748 122.275 120.570 -0.072 0.000 2.145 228 I HA -0.239 3.764 4.170 -0.279 0.000 0.244 228 I C 2.482 178.569 176.117 -0.050 0.000 1.075 228 I CA 1.660 62.926 61.300 -0.056 0.000 1.332 228 I CB -0.987 36.996 38.000 -0.029 0.000 1.033 228 I HN 0.318 nan 8.210 nan 0.000 0.410 229 K N 1.024 121.400 120.400 -0.039 0.000 2.020 229 K HA -0.213 3.940 4.320 -0.279 0.000 0.212 229 K C 2.288 178.863 176.600 -0.043 0.000 1.050 229 K CA 1.518 57.784 56.287 -0.035 0.000 0.929 229 K CB -0.176 32.310 32.500 -0.023 0.000 0.714 229 K HN 0.224 nan 8.250 nan 0.000 0.443 230 L N 0.534 121.728 121.223 -0.048 0.000 1.970 230 L HA -0.264 3.909 4.340 -0.279 0.000 0.212 230 L C 2.750 179.586 176.870 -0.057 0.000 1.071 230 L CA 1.727 56.536 54.840 -0.051 0.000 0.751 230 L CB -0.452 41.572 42.059 -0.059 0.000 0.889 230 L HN 0.331 nan 8.230 nan 0.000 0.432 231 M N -0.455 119.105 119.600 -0.068 0.000 2.073 231 M HA -0.307 4.006 4.480 -0.279 0.000 0.258 231 M C 2.416 178.676 176.300 -0.066 0.000 1.070 231 M CA 1.912 57.169 55.300 -0.071 0.000 1.103 231 M CB -0.679 31.872 32.600 -0.082 0.000 1.321 231 M HN 0.164 nan 8.290 nan 0.000 0.405 232 K N 0.622 120.984 120.400 -0.063 0.000 2.052 232 K HA -0.268 3.885 4.320 -0.279 0.000 0.215 232 K C 1.745 178.310 176.600 -0.058 0.000 1.053 232 K CA 2.236 58.486 56.287 -0.063 0.000 0.934 232 K CB -0.089 32.377 32.500 -0.057 0.000 0.717 232 K HN 0.265 nan 8.250 nan 0.000 0.450 233 E N -0.886 119.284 120.200 -0.050 0.000 2.033 233 E HA -0.172 4.010 4.350 -0.279 0.000 0.199 233 E C 1.947 178.520 176.600 -0.045 0.000 1.011 233 E CA 1.702 58.076 56.400 -0.044 0.000 0.815 233 E CB -0.466 29.211 29.700 -0.038 0.000 0.755 233 E HN 0.556 nan 8.360 nan 0.000 0.451 234 G N 0.708 109.480 108.800 -0.047 0.000 2.505 234 G HA2 -0.292 3.501 3.960 -0.279 0.000 0.220 234 G HA3 -0.292 3.501 3.960 -0.279 0.000 0.220 234 G C 1.504 176.375 174.900 -0.049 0.000 1.145 234 G CA 1.075 46.147 45.100 -0.046 0.000 0.761 234 G HN 0.148 nan 8.290 nan 0.000 0.571 235 L N -0.049 121.139 121.223 -0.058 0.000 2.056 235 L HA -0.036 4.137 4.340 -0.279 0.000 0.207 235 L C 2.948 179.782 176.870 -0.060 0.000 1.078 235 L CA 1.273 56.075 54.840 -0.063 0.000 0.749 235 L CB -0.541 41.472 42.059 -0.077 0.000 0.901 235 L HN 0.337 nan 8.230 nan 0.000 0.433 236 E N 0.652 120.817 120.200 -0.058 0.000 2.051 236 E HA -0.161 4.022 4.350 -0.279 0.000 0.192 236 E C 1.471 178.044 176.600 -0.044 0.000 0.991 236 E CA 1.140 57.508 56.400 -0.054 0.000 0.799 236 E CB -0.147 29.523 29.700 -0.051 0.000 0.748 236 E HN 0.415 nan 8.360 nan 0.000 0.449 237 A N 0.270 123.066 122.820 -0.040 0.000 2.916 237 A HA 0.422 4.575 4.320 -0.279 0.000 0.254 237 A C 0.873 178.437 177.584 -0.032 0.000 1.544 237 A CA 0.681 52.699 52.037 -0.033 0.000 1.224 237 A CB -0.364 18.619 19.000 -0.029 0.000 1.012 237 A HN 0.233 nan 8.150 nan 0.000 0.636 238 A N -0.684 122.114 122.820 -0.036 0.000 2.418 238 A HA 0.385 4.537 4.320 -0.279 0.000 0.204 238 A C 1.175 178.737 177.584 -0.037 0.000 1.744 238 A CA 0.360 52.376 52.037 -0.034 0.000 1.159 238 A CB 0.106 19.085 19.000 -0.036 0.000 1.020 238 A HN 0.347 nan 8.150 nan 0.000 0.451 239 R N -1.449 119.026 120.500 -0.041 0.000 4.021 239 R HA -0.183 3.990 4.340 -0.279 0.000 0.448 239 R C 0.136 176.405 176.300 -0.053 0.000 0.916 239 R CA 1.279 57.352 56.100 -0.044 0.000 1.618 239 R CB -2.188 28.091 30.300 -0.036 0.000 2.271 239 R HN 0.463 nan 8.270 nan 0.000 0.507 240 L N 1.914 123.104 121.223 -0.054 0.000 2.485 240 L HA 0.142 4.314 4.340 -0.279 0.000 0.275 240 L C 0.911 177.732 176.870 -0.082 0.000 1.207 240 L CA 1.040 55.843 54.840 -0.062 0.000 0.855 240 L CB 0.281 42.304 42.059 -0.059 0.000 1.114 240 L HN -0.044 nan 8.230 nan 0.000 0.485 241 K N 1.796 122.137 120.400 -0.098 0.000 2.371 241 K HA 0.855 5.007 4.320 -0.279 0.000 0.251 241 K C -1.094 175.403 176.600 -0.172 0.000 0.934 241 K CA -0.418 55.784 56.287 -0.141 0.000 0.798 241 K CB 2.507 34.917 32.500 -0.149 0.000 1.204 241 K HN 0.766 nan 8.250 nan 0.000 0.427 242 A N 2.455 125.134 122.820 -0.234 0.000 2.536 242 A HA 0.573 4.726 4.320 -0.279 0.000 0.293 242 A C -1.996 175.382 177.584 -0.344 0.000 1.119 242 A CA -0.697 51.195 52.037 -0.242 0.000 0.654 242 A CB 0.570 19.498 19.000 -0.119 0.000 1.291 242 A HN 0.530 nan 8.150 nan 0.000 0.439 243 Y N 0.223 120.479 120.300 -0.072 0.000 2.323 243 Y HA 0.559 4.941 4.550 -0.280 0.000 0.331 243 Y C 0.283 176.137 175.900 -0.078 0.000 1.092 243 Y CA -0.191 57.867 58.100 -0.069 0.000 1.150 243 Y CB 1.364 39.788 38.460 -0.060 0.000 1.200 243 Y HN 0.506 nan 8.280 nan 0.000 0.472 244 L N 4.956 126.229 121.223 0.082 0.000 2.326 244 L HA 0.462 4.635 4.340 -0.279 0.000 0.278 244 L C -0.200 176.684 176.870 0.023 0.000 1.092 244 L CA -0.231 54.616 54.840 0.012 0.000 0.810 244 L CB 1.004 43.054 42.059 -0.016 0.000 1.153 244 L HN 0.620 nan 8.230 nan 0.000 0.439 245 M N 3.461 123.037 119.600 -0.041 0.000 2.457 245 M HA 0.545 4.858 4.480 -0.279 0.000 0.300 245 M C -1.159 175.101 176.300 -0.066 0.000 1.141 245 M CA -0.249 55.006 55.300 -0.075 0.000 0.901 245 M CB 2.274 34.694 32.600 -0.300 0.000 1.687 245 M HN 0.646 nan 8.290 nan 0.000 0.449 246 S N 3.849 119.548 115.700 -0.001 0.000 2.548 246 S HA 0.575 4.877 4.470 -0.279 0.000 0.276 246 S C -1.440 173.168 174.600 0.014 0.000 1.129 246 S CA -0.699 57.510 58.200 0.015 0.000 0.931 246 S CB 1.969 65.242 63.200 0.122 0.000 1.068 246 S HN 0.831 nan 8.310 nan 0.000 0.480 247 Q N 2.169 121.908 119.800 -0.102 0.000 3.605 247 Q HA 0.332 4.504 4.340 -0.279 0.000 0.222 247 Q C -2.792 173.034 176.000 -0.291 0.000 0.915 247 Q CA -1.400 54.262 55.803 -0.235 0.000 0.731 247 Q CB 2.254 30.843 28.738 -0.249 0.000 1.423 247 Q HN 0.577 nan 8.270 nan 0.000 0.446 248 P HA 0.181 nan 4.420 nan 0.000 0.289 248 P C -0.131 177.053 177.300 -0.194 0.000 1.299 248 P CA -0.460 62.499 63.100 -0.235 0.000 0.766 248 P CB 1.321 32.852 31.700 -0.281 0.000 1.226 249 L N -0.362 120.743 121.223 -0.197 0.000 2.453 249 L HA 0.304 4.476 4.340 -0.279 0.000 0.261 249 L C 1.575 178.316 176.870 -0.215 0.000 1.179 249 L CA -0.432 54.275 54.840 -0.221 0.000 0.813 249 L CB 0.163 42.002 42.059 -0.366 0.000 1.110 249 L HN 0.398 nan 8.230 nan 0.000 0.466 250 A N 1.465 124.022 122.820 -0.437 0.000 2.460 250 A HA 0.250 4.403 4.320 -0.279 0.000 0.258 250 A C -0.410 176.689 177.584 -0.809 0.000 1.300 250 A CA -0.032 51.499 52.037 -0.843 0.000 0.913 250 A CB -0.262 17.977 19.000 -1.268 0.000 1.031 250 A HN 0.518 nan 8.150 nan 0.000 0.512 251 Y N 0.342 120.466 120.300 -0.292 0.000 2.341 251 Y HA 0.361 4.748 4.550 -0.271 0.000 0.337 251 Y C 0.398 176.182 175.900 -0.193 0.000 1.014 251 Y CA -1.261 56.740 58.100 -0.166 0.000 1.111 251 Y CB 0.635 39.087 38.460 -0.012 0.000 1.194 251 Y HN 0.261 nan 8.280 nan 0.000 0.462 252 H N 2.476 121.620 119.070 0.122 0.000 2.955 252 H HA 0.133 4.521 4.556 -0.279 0.000 0.290 252 H C 0.213 175.593 175.328 0.086 0.000 1.047 252 H CA 0.414 56.504 56.048 0.070 0.000 1.484 252 H CB 0.651 30.454 29.762 0.068 0.000 1.501 252 H HN 0.680 nan 8.280 nan 0.000 0.521 253 T N 1.115 115.756 114.554 0.145 0.000 3.514 253 T HA 0.153 4.336 4.350 -0.279 0.000 0.259 253 T C -1.832 172.912 174.700 0.074 0.000 1.466 253 T CA -1.398 60.756 62.100 0.090 0.000 1.562 253 T CB 0.920 69.793 68.868 0.009 0.000 0.924 253 T HN 0.344 nan 8.240 nan 0.000 0.678 254 P HA -0.008 nan 4.420 nan 0.000 0.226 254 P C 0.477 177.812 177.300 0.057 0.000 1.153 254 P CA 0.860 64.008 63.100 0.080 0.000 0.777 254 P CB 0.152 31.898 31.700 0.077 0.000 0.794 255 D N -1.491 118.939 120.400 0.049 0.000 2.340 255 D HA -0.014 4.458 4.640 -0.279 0.000 0.217 255 D C 0.163 176.472 176.300 0.016 0.000 1.081 255 D CA -0.602 53.418 54.000 0.034 0.000 0.842 255 D CB -1.551 39.270 40.800 0.036 0.000 0.934 255 D HN -0.020 nan 8.370 nan 0.000 0.511 256 C N 1.535 120.834 119.300 -0.001 0.000 2.648 256 C HA 0.437 4.729 4.460 -0.279 0.000 0.406 256 C C 2.040 177.014 174.990 -0.028 0.000 1.406 256 C CA 0.243 59.227 59.018 -0.058 0.000 1.610 256 C CB -0.754 26.888 27.740 -0.163 0.000 2.451 256 C HN 0.528 nan 8.230 nan 0.000 0.608 257 G N 3.725 112.510 108.800 -0.024 0.000 2.454 257 G HA2 0.163 3.956 3.960 -0.279 0.000 0.214 257 G HA3 0.163 3.956 3.960 -0.279 0.000 0.214 257 G C 0.301 175.217 174.900 0.026 0.000 1.217 257 G CA 1.107 46.211 45.100 0.007 0.000 0.799 257 G HN 0.619 nan 8.290 nan 0.000 0.538 258 K N -2.372 118.029 120.400 0.001 0.000 2.658 258 K HA 0.376 4.529 4.320 -0.279 0.000 0.293 258 K C -1.241 175.355 176.600 -0.006 0.000 1.026 258 K CA -0.529 55.785 56.287 0.045 0.000 0.871 258 K CB 0.469 33.021 32.500 0.087 0.000 1.524 258 K HN 0.257 nan 8.250 nan 0.000 0.400 259 Q N 0.972 120.802 119.800 0.050 0.000 2.417 259 Q HA -0.089 4.084 4.340 -0.279 0.000 0.362 259 Q C 0.292 176.197 176.000 -0.158 0.000 1.384 259 Q CA 1.604 57.432 55.803 0.042 0.000 1.017 259 Q CB -1.573 27.190 28.738 0.041 0.000 1.157 259 Q HN 1.248 nan 8.270 nan 0.000 0.313 260 G N 3.114 111.727 108.800 -0.311 0.000 3.504 260 G HA2 -0.272 3.521 3.960 -0.279 0.000 1.019 260 G HA3 -0.272 3.521 3.960 -0.279 0.000 1.019 260 G C 0.580 175.230 174.900 -0.417 0.000 1.381 260 G CA 0.249 44.923 45.100 -0.711 0.000 1.012 260 G HN 1.432 nan 8.290 nan 0.000 0.623 261 F N -1.901 117.660 119.950 -0.649 0.000 2.664 261 F HA 0.166 4.526 4.527 -0.278 0.000 0.297 261 F C 2.160 177.688 175.800 -0.453 0.000 1.164 261 F CA 0.419 58.178 58.000 -0.402 0.000 1.472 261 F CB -0.281 38.576 39.000 -0.239 0.000 1.108 261 F HN 0.195 nan 8.300 nan 0.000 0.596 262 I N 1.346 121.434 120.570 -0.804 0.000 2.493 262 I HA -0.226 3.777 4.170 -0.279 0.000 0.254 262 I C 1.262 177.084 176.117 -0.491 0.000 1.160 262 I CA 1.233 61.825 61.300 -1.180 0.000 1.445 262 I CB -0.395 37.005 38.000 -1.001 0.000 1.086 262 I HN 0.084 nan 8.210 nan 0.000 0.433 263 D N 0.385 120.616 120.400 -0.281 0.000 2.347 263 D HA 0.095 4.568 4.640 -0.279 0.000 0.215 263 D C 0.642 176.912 176.300 -0.050 0.000 0.976 263 D CA 0.406 54.342 54.000 -0.107 0.000 0.884 263 D CB 0.027 40.786 40.800 -0.068 0.000 0.915 263 D HN 0.176 nan 8.370 nan 0.000 0.526 264 L N 1.105 122.287 121.223 -0.068 0.000 2.453 264 L HA 0.094 4.267 4.340 -0.279 0.000 0.272 264 L C -1.128 175.766 176.870 0.040 0.000 1.182 264 L CA -1.335 53.504 54.840 -0.001 0.000 0.858 264 L CB 0.745 42.815 42.059 0.018 0.000 1.120 264 L HN -0.164 nan 8.230 nan 0.000 0.474 265 P HA -0.193 nan 4.420 nan 0.000 0.216 265 P C 0.713 178.053 177.300 0.066 0.000 1.150 265 P CA 1.208 64.346 63.100 0.063 0.000 0.843 265 P CB 0.266 32.000 31.700 0.056 0.000 0.787 266 E N -2.130 118.102 120.200 0.053 0.000 2.482 266 E HA -0.000 4.182 4.350 -0.279 0.000 0.196 266 E C 0.369 176.958 176.600 -0.017 0.000 1.047 266 E CA -0.066 56.353 56.400 0.032 0.000 0.869 266 E CB -0.654 29.062 29.700 0.028 0.000 0.836 266 E HN 0.251 nan 8.360 nan 0.000 0.520 267 F N 2.497 122.348 119.950 -0.165 0.000 2.504 267 F HA 0.176 4.690 4.527 -0.022 0.000 0.369 267 F C -1.649 174.026 175.800 -0.209 0.000 1.082 267 F CA -1.903 55.922 58.000 -0.292 0.000 1.216 267 F CB 1.105 39.842 39.000 -0.440 0.000 1.108 267 F HN -0.081 nan 8.300 nan 0.000 0.554 268 P HA 0.160 nan 4.420 nan 0.000 0.302 268 P C 0.171 176.935 177.300 -0.894 0.000 1.455 268 P CA 0.285 62.530 63.100 -1.425 0.000 1.200 268 P CB 0.008 30.483 31.700 -2.042 0.000 1.586 269 F N 0.024 119.794 119.950 -0.299 0.000 2.727 269 F HA 0.429 4.799 4.527 -0.263 0.000 0.302 269 F C 1.679 177.410 175.800 -0.115 0.000 1.097 269 F CA 0.117 58.002 58.000 -0.190 0.000 1.330 269 F CB 0.494 39.402 39.000 -0.153 0.000 1.084 269 F HN -0.014 nan 8.300 nan 0.000 0.578 270 G N -0.152 108.664 108.800 0.027 0.000 4.552 270 G HA2 0.290 4.082 3.960 -0.279 0.000 0.281 270 G HA3 0.290 4.082 3.960 -0.279 0.000 0.281 270 G C 0.706 175.618 174.900 0.021 0.000 1.037 270 G CA -0.128 44.997 45.100 0.042 0.000 0.806 270 G HN 0.251 nan 8.290 nan 0.000 0.495 271 L N -0.459 120.747 121.223 -0.028 0.000 2.509 271 L HA 0.170 4.342 4.340 -0.279 0.000 0.222 271 L C 2.358 179.313 176.870 0.140 0.000 1.123 271 L CA 0.043 54.853 54.840 -0.051 0.000 0.856 271 L CB 0.031 41.846 42.059 -0.407 0.000 0.985 271 L HN 0.053 nan 8.230 nan 0.000 0.456 272 E N 1.077 121.374 120.200 0.161 0.000 2.170 272 E HA -0.265 3.918 4.350 -0.279 0.000 0.229 272 E C -0.493 176.241 176.600 0.223 0.000 1.074 272 E CA 2.455 58.979 56.400 0.206 0.000 0.930 272 E CB -1.621 28.160 29.700 0.135 0.000 0.806 272 E HN 0.390 nan 8.360 nan 0.000 0.478 273 P HA -0.166 nan 4.420 nan 0.000 0.218 273 P C 0.557 177.986 177.300 0.216 0.000 1.148 273 P CA 1.560 64.761 63.100 0.169 0.000 0.822 273 P CB -0.009 31.768 31.700 0.129 0.000 0.784 274 R N -0.424 120.242 120.500 0.278 0.000 2.307 274 R HA 0.114 4.286 4.340 -0.279 0.000 0.199 274 R C 0.672 177.199 176.300 0.377 0.000 1.000 274 R CA -0.120 56.191 56.100 0.353 0.000 1.023 274 R CB -0.503 30.016 30.300 0.365 0.000 0.908 274 R HN 0.064 nan 8.270 nan 0.000 0.473 275 V N 2.170 122.284 119.914 0.332 0.000 2.694 275 V HA -0.015 3.938 4.120 -0.279 0.000 0.306 275 V C 0.884 176.990 176.094 0.021 0.000 1.054 275 V CA -0.207 62.137 62.300 0.072 0.000 1.161 275 V CB 0.531 32.429 31.823 0.126 0.000 0.916 275 V HN 0.294 nan 8.190 nan 0.000 0.490 276 A N 4.645 127.305 122.820 -0.267 0.000 2.366 276 A HA 0.603 4.755 4.320 -0.279 0.000 0.249 276 A C 0.666 178.211 177.584 -0.066 0.000 1.084 276 A CA 0.202 52.099 52.037 -0.232 0.000 0.794 276 A CB 0.293 18.944 19.000 -0.582 0.000 1.034 276 A HN 1.050 nan 8.150 nan 0.000 0.491 277 T N -1.602 112.968 114.554 0.026 0.000 2.897 277 T HA 0.407 4.590 4.350 -0.279 0.000 0.278 277 T C 1.286 175.899 174.700 -0.144 0.000 0.981 277 T CA -0.100 62.004 62.100 0.007 0.000 0.973 277 T CB 0.901 69.788 68.868 0.031 0.000 1.092 277 T HN 0.780 nan 8.240 nan 0.000 0.543 278 R N -0.282 119.988 120.500 -0.383 0.000 2.096 278 R HA -0.095 4.078 4.340 -0.279 0.000 0.235 278 R C 1.754 177.802 176.300 -0.420 0.000 1.127 278 R CA 1.535 57.318 56.100 -0.529 0.000 0.968 278 R CB -0.852 28.929 30.300 -0.866 0.000 0.861 278 R HN 0.819 nan 8.270 nan 0.000 0.440 279 W N 1.809 123.075 121.300 -0.056 0.000 2.363 279 W HA -0.080 4.413 4.660 -0.278 0.000 0.296 279 W C 1.754 178.344 176.519 0.118 0.000 1.212 279 W CA 0.069 57.412 57.345 -0.005 0.000 1.260 279 W CB -0.193 29.366 29.460 0.166 0.000 1.131 279 W HN 0.088 nan 8.180 nan 0.000 0.530 280 D N 0.695 121.256 120.400 0.268 0.000 2.097 280 D HA -0.176 4.297 4.640 -0.279 0.000 0.195 280 D C 2.144 178.541 176.300 0.162 0.000 0.989 280 D CA 1.329 55.461 54.000 0.220 0.000 0.827 280 D CB -0.462 40.426 40.800 0.148 0.000 0.966 280 D HN 0.014 nan 8.370 nan 0.000 0.456 281 I N 1.283 121.883 120.570 0.049 0.000 2.226 281 I HA -0.213 3.790 4.170 -0.279 0.000 0.245 281 I C 2.343 178.596 176.117 0.227 0.000 1.100 281 I CA 1.105 62.471 61.300 0.111 0.000 1.374 281 I CB -1.121 36.848 38.000 -0.051 0.000 1.057 281 I HN 0.136 nan 8.210 nan 0.000 0.413 282 Q N 0.622 120.528 119.800 0.176 0.000 2.061 282 Q HA -0.266 3.906 4.340 -0.279 0.000 0.204 282 Q C 2.261 178.410 176.000 0.249 0.000 0.984 282 Q CA 1.794 57.722 55.803 0.208 0.000 0.846 282 Q CB -0.262 28.628 28.738 0.253 0.000 0.902 282 Q HN 0.487 nan 8.270 nan 0.000 0.421 283 K N 0.430 121.013 120.400 0.306 0.000 2.020 283 K HA -0.262 3.891 4.320 -0.279 0.000 0.212 283 K C 2.164 178.901 176.600 0.228 0.000 1.050 283 K CA 1.701 58.152 56.287 0.273 0.000 0.929 283 K CB -0.414 32.257 32.500 0.284 0.000 0.714 283 K HN 0.197 nan 8.250 nan 0.000 0.443 284 Y N 0.768 121.145 120.300 0.129 0.000 2.097 284 Y HA -0.197 4.189 4.550 -0.274 0.000 0.282 284 Y C 2.007 177.973 175.900 0.109 0.000 1.152 284 Y CA 1.691 59.853 58.100 0.103 0.000 1.136 284 Y CB -0.883 37.626 38.460 0.081 0.000 0.975 284 Y HN 0.162 nan 8.280 nan 0.000 0.498 285 A N 0.739 123.382 122.820 -0.296 0.000 1.948 285 A HA -0.258 3.895 4.320 -0.279 0.000 0.220 285 A C 2.279 179.769 177.584 -0.157 0.000 1.177 285 A CA 2.172 53.982 52.037 -0.378 0.000 0.636 285 A CB -0.831 18.111 19.000 -0.097 0.000 0.815 285 A HN 0.507 nan 8.150 nan 0.000 0.449 286 R N 0.249 120.737 120.500 -0.020 0.000 2.066 286 R HA -0.079 4.094 4.340 -0.279 0.000 0.232 286 R C 1.898 178.234 176.300 0.060 0.000 1.131 286 R CA 2.133 58.258 56.100 0.041 0.000 0.955 286 R CB -0.738 29.613 30.300 0.086 0.000 0.851 286 R HN 0.682 nan 8.270 nan 0.000 0.432 287 E N -0.234 119.990 120.200 0.040 0.000 2.051 287 E HA -0.160 4.023 4.350 -0.279 0.000 0.192 287 E C 1.944 178.551 176.600 0.013 0.000 0.991 287 E CA 1.302 57.732 56.400 0.050 0.000 0.799 287 E CB -0.261 29.489 29.700 0.084 0.000 0.748 287 E HN 0.450 nan 8.360 nan 0.000 0.449 288 A N 1.089 123.855 122.820 -0.089 0.000 1.869 288 A HA -0.279 3.874 4.320 -0.279 0.000 0.218 288 A C 2.094 179.661 177.584 -0.028 0.000 1.203 288 A CA 1.925 53.894 52.037 -0.114 0.000 0.638 288 A CB -1.176 17.610 19.000 -0.355 0.000 0.831 288 A HN 0.449 nan 8.150 nan 0.000 0.450 289 Y N 1.145 121.375 120.300 -0.116 0.000 2.114 289 Y HA -0.287 4.095 4.550 -0.280 0.000 0.282 289 Y C 2.238 178.117 175.900 -0.035 0.000 1.165 289 Y CA 2.356 60.417 58.100 -0.064 0.000 1.148 289 Y CB -0.606 37.818 38.460 -0.059 0.000 0.972 289 Y HN 0.482 nan 8.280 nan 0.000 0.504 290 N N -0.238 118.566 118.700 0.174 0.000 2.289 290 N HA -0.194 4.379 4.740 -0.279 0.000 0.184 290 N C 1.536 177.033 175.510 -0.022 0.000 1.016 290 N CA 0.944 54.047 53.050 0.088 0.000 0.872 290 N CB -0.252 38.300 38.487 0.109 0.000 0.973 290 N HN 0.316 nan 8.380 nan 0.000 0.433 291 L N -0.300 120.905 121.223 -0.030 0.000 2.478 291 L HA 0.159 4.331 4.340 -0.279 0.000 0.223 291 L C 1.203 178.023 176.870 -0.084 0.000 1.140 291 L CA 1.110 55.924 54.840 -0.043 0.000 0.842 291 L CB -0.050 41.996 42.059 -0.021 0.000 0.953 291 L HN 0.249 nan 8.230 nan 0.000 0.452 292 G N -1.771 106.940 108.800 -0.147 0.000 2.231 292 G HA2 -0.204 3.588 3.960 -0.279 0.000 0.206 292 G HA3 -0.204 3.588 3.960 -0.279 0.000 0.206 292 G C 0.212 175.029 174.900 -0.138 0.000 0.996 292 G CA -0.046 44.951 45.100 -0.173 0.000 0.645 292 G HN 0.178 nan 8.290 nan 0.000 0.498 293 V N 1.809 121.665 119.914 -0.097 0.000 2.599 293 V HA 0.317 4.270 4.120 -0.279 0.000 0.300 293 V C 1.472 177.547 176.094 -0.031 0.000 1.034 293 V CA 0.505 62.784 62.300 -0.036 0.000 1.115 293 V CB 1.281 33.093 31.823 -0.018 0.000 0.934 293 V HN 0.335 nan 8.190 nan 0.000 0.485 294 R N 2.754 123.278 120.500 0.041 0.000 2.509 294 R HA 0.178 4.351 4.340 -0.279 0.000 0.297 294 R C -0.362 175.981 176.300 0.073 0.000 0.951 294 R CA 0.079 56.207 56.100 0.046 0.000 1.103 294 R CB 0.411 30.747 30.300 0.060 0.000 1.283 294 R HN 0.788 nan 8.270 nan 0.000 0.534 295 Y N 0.970 121.244 120.300 -0.043 0.000 2.686 295 Y HA 0.482 4.865 4.550 -0.278 0.000 0.331 295 Y C -0.812 175.062 175.900 -0.042 0.000 0.996 295 Y CA -0.720 57.345 58.100 -0.058 0.000 1.293 295 Y CB 0.467 38.879 38.460 -0.079 0.000 1.092 295 Y HN -0.169 nan 8.280 nan 0.000 0.524 296 I N 5.878 126.525 120.570 0.129 0.000 2.328 296 I HA 0.579 4.582 4.170 -0.279 0.000 0.287 296 I C 0.455 176.612 176.117 0.066 0.000 1.012 296 I CA -0.182 61.178 61.300 0.101 0.000 1.195 296 I CB 1.121 39.121 38.000 0.001 0.000 1.350 296 I HN 0.699 nan 8.210 nan 0.000 0.464 297 G N 3.663 112.504 108.800 0.069 0.000 3.183 297 G HA2 0.867 4.659 3.960 -0.279 0.000 0.247 297 G HA3 0.867 4.659 3.960 -0.279 0.000 0.247 297 G C -0.944 173.667 174.900 -0.481 0.000 1.211 297 G CA -0.724 44.305 45.100 -0.119 0.000 0.835 297 G HN 0.715 nan 8.290 nan 0.000 0.604 298 G N -2.231 106.029 108.800 -0.900 0.000 2.692 298 G HA2 0.515 4.308 3.960 -0.279 0.000 0.291 298 G HA3 0.515 4.308 3.960 -0.279 0.000 0.291 298 G C -1.050 173.306 174.900 -0.908 0.000 1.423 298 G CA 0.083 44.087 45.100 -1.825 0.000 0.843 298 G HN 0.838 nan 8.290 nan 0.000 0.486 299 C N -0.818 118.127 119.300 -0.592 0.000 3.036 299 C HA 0.640 4.933 4.460 -0.279 0.000 0.227 299 C C 1.245 176.185 174.990 -0.084 0.000 2.998 299 C CA -0.334 58.521 59.018 -0.272 0.000 1.926 299 C CB 0.550 28.121 27.740 -0.280 0.000 3.074 299 C HN 0.880 nan 8.230 nan 0.000 0.408 300 C N 2.097 121.318 119.300 -0.132 0.000 2.538 300 C HA 0.429 4.722 4.460 -0.279 0.000 0.408 300 C C 1.561 176.558 174.990 0.011 0.000 1.421 300 C CA 1.684 60.592 59.018 -0.184 0.000 1.642 300 C CB -0.935 26.493 27.740 -0.521 0.000 2.553 300 C HN 1.246 nan 8.230 nan 0.000 0.604 301 G N 2.308 111.212 108.800 0.173 0.000 2.279 301 G HA2 -0.232 3.560 3.960 -0.279 0.000 0.223 301 G HA3 -0.232 3.560 3.960 -0.279 0.000 0.223 301 G C 0.078 174.953 174.900 -0.043 0.000 1.015 301 G CA -0.287 44.750 45.100 -0.105 0.000 0.621 301 G HN 0.563 nan 8.290 nan 0.000 0.506 302 F N 3.135 123.030 119.950 -0.092 0.000 2.533 302 F HA 0.484 4.841 4.527 -0.284 0.000 0.378 302 F C 1.025 177.023 175.800 0.329 0.000 1.070 302 F CA 0.037 58.082 58.000 0.074 0.000 1.172 302 F CB 0.683 39.665 39.000 -0.030 0.000 1.085 302 F HN 0.028 nan 8.300 nan 0.000 0.552 303 E N 5.512 125.992 120.200 0.466 0.000 2.254 303 E HA 0.257 4.440 4.350 -0.279 0.000 0.258 303 E C -1.593 175.094 176.600 0.146 0.000 1.033 303 E CA -1.869 54.645 56.400 0.188 0.000 0.893 303 E CB 0.491 30.191 29.700 0.001 0.000 1.204 303 E HN 0.185 nan 8.360 nan 0.000 0.425 304 P HA -0.181 nan 4.420 nan 0.000 0.215 304 P C 1.400 178.705 177.300 0.008 0.000 1.157 304 P CA 1.722 64.809 63.100 -0.022 0.000 0.874 304 P CB -0.218 31.350 31.700 -0.219 0.000 0.790 305 Y N -2.231 117.912 120.300 -0.262 0.000 2.403 305 Y HA -0.174 4.209 4.550 -0.278 0.000 0.291 305 Y C 2.062 177.792 175.900 -0.283 0.000 1.143 305 Y CA 1.168 59.063 58.100 -0.342 0.000 1.257 305 Y CB -1.776 36.396 38.460 -0.479 0.000 0.984 305 Y HN 0.152 nan 8.280 nan 0.000 0.550 306 H N 0.193 118.870 119.070 -0.657 0.000 2.357 306 H HA -0.099 4.290 4.556 -0.277 0.000 0.301 306 H C 1.990 177.264 175.328 -0.091 0.000 1.082 306 H CA 1.264 56.962 56.048 -0.583 0.000 1.342 306 H CB 0.126 29.392 29.762 -0.828 0.000 1.389 306 H HN 0.264 nan 8.280 nan 0.000 0.511 307 I N 0.893 121.599 120.570 0.227 0.000 2.226 307 I HA -0.248 3.754 4.170 -0.279 0.000 0.245 307 I C 2.491 178.677 176.117 0.115 0.000 1.100 307 I CA 1.228 62.675 61.300 0.245 0.000 1.374 307 I CB -0.865 37.316 38.000 0.301 0.000 1.057 307 I HN 0.310 nan 8.210 nan 0.000 0.413 308 R N 1.266 121.796 120.500 0.050 0.000 2.159 308 R HA -0.154 4.018 4.340 -0.279 0.000 0.237 308 R C 2.127 178.413 176.300 -0.025 0.000 1.131 308 R CA 1.476 57.575 56.100 -0.003 0.000 0.982 308 R CB 0.003 30.264 30.300 -0.065 0.000 0.868 308 R HN 0.339 nan 8.270 nan 0.000 0.453 309 A N 0.986 123.780 122.820 -0.043 0.000 1.929 309 A HA -0.050 4.103 4.320 -0.279 0.000 0.216 309 A C 2.130 179.724 177.584 0.018 0.000 1.176 309 A CA 0.864 52.872 52.037 -0.049 0.000 0.628 309 A CB -0.275 18.663 19.000 -0.103 0.000 0.816 309 A HN 0.299 nan 8.150 nan 0.000 0.444 310 I N -0.103 120.504 120.570 0.061 0.000 2.142 310 I HA -0.279 3.724 4.170 -0.279 0.000 0.240 310 I C 2.984 179.097 176.117 -0.006 0.000 1.078 310 I CA 1.204 62.538 61.300 0.057 0.000 1.343 310 I CB -0.468 37.591 38.000 0.098 0.000 1.046 310 I HN 0.341 nan 8.210 nan 0.000 0.405 311 A N 0.472 123.282 122.820 -0.016 0.000 1.933 311 A HA -0.214 3.939 4.320 -0.279 0.000 0.218 311 A C 2.205 179.730 177.584 -0.098 0.000 1.175 311 A CA 1.681 53.670 52.037 -0.080 0.000 0.628 311 A CB -0.563 18.401 19.000 -0.059 0.000 0.814 311 A HN 0.479 nan 8.150 nan 0.000 0.444 312 E N -0.901 119.278 120.200 -0.034 0.000 2.107 312 E HA -0.186 3.997 4.350 -0.279 0.000 0.191 312 E C 2.022 178.629 176.600 0.010 0.000 0.982 312 E CA 1.103 57.499 56.400 -0.006 0.000 0.809 312 E CB -0.091 29.637 29.700 0.048 0.000 0.756 312 E HN 0.679 nan 8.360 nan 0.000 0.459 313 E N 1.154 121.368 120.200 0.024 0.000 2.110 313 E HA -0.126 4.056 4.350 -0.279 0.000 0.193 313 E C 1.542 178.115 176.600 -0.045 0.000 0.988 313 E CA 0.981 57.415 56.400 0.057 0.000 0.804 313 E CB 0.011 29.759 29.700 0.080 0.000 0.745 313 E HN 0.206 nan 8.360 nan 0.000 0.458 314 L N -0.484 120.666 121.223 -0.122 0.000 2.667 314 L HA 0.387 4.559 4.340 -0.279 0.000 0.232 314 L C 1.996 178.724 176.870 -0.237 0.000 1.138 314 L CA 0.267 54.965 54.840 -0.238 0.000 0.921 314 L CB -0.138 41.769 42.059 -0.253 0.000 1.180 314 L HN 0.122 nan 8.230 nan 0.000 0.487 315 A N 1.626 124.332 122.820 -0.190 0.000 1.873 315 A HA -0.139 4.014 4.320 -0.279 0.000 0.218 315 A C -0.062 177.428 177.584 -0.157 0.000 1.193 315 A CA 1.746 53.651 52.037 -0.220 0.000 0.629 315 A CB -1.623 17.297 19.000 -0.134 0.000 0.826 315 A HN 0.256 nan 8.150 nan 0.000 0.447 316 P HA -0.180 nan 4.420 nan 0.000 0.216 316 P C 1.018 178.269 177.300 -0.081 0.000 1.157 316 P CA 1.791 64.850 63.100 -0.067 0.000 0.880 316 P CB -0.062 31.605 31.700 -0.055 0.000 0.791 317 E N -0.980 119.132 120.200 -0.146 0.000 2.072 317 E HA -0.100 4.082 4.350 -0.279 0.000 0.191 317 E C 2.033 178.596 176.600 -0.061 0.000 0.985 317 E CA 1.074 57.396 56.400 -0.129 0.000 0.801 317 E CB -0.510 29.005 29.700 -0.309 0.000 0.750 317 E HN 0.240 nan 8.360 nan 0.000 0.452 318 R N -1.132 119.295 120.500 -0.121 0.000 2.200 318 R HA 0.146 4.319 4.340 -0.279 0.000 0.208 318 R C 1.235 177.588 176.300 0.089 0.000 1.033 318 R CA 0.737 56.794 56.100 -0.072 0.000 1.000 318 R CB 0.191 30.277 30.300 -0.356 0.000 0.906 318 R HN 0.297 nan 8.270 nan 0.000 0.462 319 G N 0.749 109.567 108.800 0.030 0.000 2.175 319 G HA2 -0.276 3.516 3.960 -0.279 0.000 0.244 319 G HA3 -0.276 3.516 3.960 -0.279 0.000 0.244 319 G C 0.003 175.060 174.900 0.262 0.000 0.982 319 G CA 0.357 45.548 45.100 0.151 0.000 0.641 319 G HN 0.381 nan 8.290 nan 0.000 0.527 320 F N -1.848 118.106 119.950 0.005 0.000 2.686 320 F HA 0.827 5.186 4.527 -0.279 0.000 0.311 320 F C -0.898 174.912 175.800 0.016 0.000 1.128 320 F CA -2.196 55.810 58.000 0.011 0.000 0.946 320 F CB 0.912 39.917 39.000 0.008 0.000 1.336 320 F HN 0.047 nan 8.300 nan 0.000 0.457 321 L N 3.221 124.519 121.223 0.125 0.000 2.334 321 L HA 0.615 4.788 4.340 -0.279 0.000 0.276 321 L C -2.186 174.786 176.870 0.170 0.000 1.014 321 L CA -1.953 52.914 54.840 0.045 0.000 0.815 321 L CB 2.140 44.239 42.059 0.066 0.000 1.268 321 L HN 0.515 nan 8.230 nan 0.000 0.428 322 P HA 0.157 nan 4.420 nan 0.000 0.272 322 P C -2.320 175.053 177.300 0.122 0.000 1.230 322 P CA -1.306 61.892 63.100 0.163 0.000 0.788 322 P CB 0.358 32.121 31.700 0.106 0.000 0.949 323 P HA -0.239 nan 4.420 nan 0.000 0.215 323 P C 1.431 178.766 177.300 0.058 0.000 1.157 323 P CA 1.989 65.135 63.100 0.075 0.000 0.874 323 P CB -0.579 31.157 31.700 0.061 0.000 0.790 324 A N 0.104 122.953 122.820 0.048 0.000 2.042 324 A HA -0.215 3.937 4.320 -0.279 0.000 0.222 324 A C 2.415 180.020 177.584 0.036 0.000 1.167 324 A CA 2.169 54.220 52.037 0.023 0.000 0.649 324 A CB -1.722 17.280 19.000 0.003 0.000 0.809 324 A HN 0.228 nan 8.150 nan 0.000 0.457 325 S N -0.624 115.116 115.700 0.066 0.000 2.500 325 S HA -0.127 4.175 4.470 -0.279 0.000 0.239 325 S C 1.564 176.224 174.600 0.100 0.000 0.989 325 S CA 1.135 59.400 58.200 0.109 0.000 0.951 325 S CB -0.277 62.985 63.200 0.103 0.000 0.759 325 S HN 0.744 nan 8.310 nan 0.000 0.523 326 E N 0.854 121.095 120.200 0.069 0.000 2.153 326 E HA -0.094 4.089 4.350 -0.279 0.000 0.194 326 E C 0.841 177.474 176.600 0.054 0.000 0.988 326 E CA 0.746 57.179 56.400 0.054 0.000 0.811 326 E CB 0.114 29.838 29.700 0.040 0.000 0.746 326 E HN 0.165 nan 8.360 nan 0.000 0.466 327 K N 0.217 120.651 120.400 0.058 0.000 2.675 327 K HA 0.208 4.360 4.320 -0.279 0.000 0.213 327 K C -0.236 176.433 176.600 0.114 0.000 1.074 327 K CA 0.093 56.412 56.287 0.052 0.000 1.172 327 K CB 0.232 32.739 32.500 0.012 0.000 0.927 327 K HN 0.256 nan 8.250 nan 0.000 0.471 328 H N -1.729 117.333 119.070 -0.013 0.000 3.199 328 H HA 0.650 5.039 4.556 -0.278 0.000 0.292 328 H C -0.747 174.588 175.328 0.012 0.000 1.600 328 H CA -0.790 55.248 56.048 -0.017 0.000 1.235 328 H CB 2.411 32.153 29.762 -0.033 0.000 1.839 328 H HN 0.226 nan 8.280 nan 0.000 0.623 329 G N -0.392 108.099 108.800 -0.516 0.000 2.649 329 G HA2 0.267 4.059 3.960 -0.279 0.000 0.290 329 G HA3 0.267 4.059 3.960 -0.279 0.000 0.290 329 G C -0.062 174.615 174.900 -0.372 0.000 1.426 329 G CA 0.155 45.077 45.100 -0.297 0.000 0.794 329 G HN 0.527 nan 8.290 nan 0.000 0.483 330 S N -1.306 114.345 115.700 -0.081 0.000 2.436 330 S HA -0.049 4.253 4.470 -0.279 0.000 0.215 330 S C 0.117 174.788 174.600 0.118 0.000 1.047 330 S CA 1.401 59.651 58.200 0.083 0.000 1.086 330 S CB -0.167 63.158 63.200 0.208 0.000 1.072 330 S HN 0.466 nan 8.310 nan 0.000 0.411 331 W N 0.279 121.580 121.300 0.003 0.000 2.104 331 W HA 0.576 5.068 4.660 -0.279 0.000 0.291 331 W C 0.708 177.254 176.519 0.044 0.000 0.936 331 W CA -0.127 57.200 57.345 -0.029 0.000 1.856 331 W CB 0.569 29.953 29.460 -0.127 0.000 2.036 331 W HN 0.715 nan 8.180 nan 0.000 0.393 332 G N -0.042 108.879 108.800 0.202 0.000 2.176 332 G HA2 -0.388 3.404 3.960 -0.279 0.000 0.253 332 G HA3 -0.388 3.404 3.960 -0.279 0.000 0.253 332 G C 1.434 176.428 174.900 0.157 0.000 0.979 332 G CA 0.563 45.805 45.100 0.237 0.000 0.641 332 G HN 0.256 nan 8.290 nan 0.000 0.530 333 S N 0.309 116.073 115.700 0.105 0.000 2.393 333 S HA -0.206 4.097 4.470 -0.279 0.000 0.234 333 S C 2.483 177.112 174.600 0.048 0.000 1.064 333 S CA 2.239 60.479 58.200 0.065 0.000 1.088 333 S CB -0.753 62.470 63.200 0.039 0.000 0.939 333 S HN 1.657 nan 8.310 nan 0.000 0.448 334 G N 0.121 108.941 108.800 0.033 0.000 2.615 334 G HA2 -0.039 3.753 3.960 -0.279 0.000 0.213 334 G HA3 -0.039 3.753 3.960 -0.279 0.000 0.213 334 G C 0.804 175.740 174.900 0.061 0.000 1.135 334 G CA 0.405 45.529 45.100 0.040 0.000 0.772 334 G HN 0.396 nan 8.290 nan 0.000 0.542 335 L N 0.019 121.285 121.223 0.072 0.000 2.640 335 L HA 0.269 4.442 4.340 -0.279 0.000 0.230 335 L C 1.716 178.612 176.870 0.044 0.000 1.123 335 L CA 0.084 54.966 54.840 0.069 0.000 0.900 335 L CB 0.442 42.547 42.059 0.077 0.000 1.146 335 L HN -0.044 nan 8.230 nan 0.000 0.484 336 D N 0.627 121.050 120.400 0.038 0.000 2.126 336 D HA -0.172 4.300 4.640 -0.279 0.000 0.190 336 D C 1.327 177.639 176.300 0.020 0.000 1.001 336 D CA 1.422 55.434 54.000 0.020 0.000 0.841 336 D CB -0.127 40.685 40.800 0.019 0.000 0.949 336 D HN 0.366 nan 8.370 nan 0.000 0.446 337 M N -1.295 118.326 119.600 0.034 0.000 2.163 337 M HA 0.343 4.655 4.480 -0.279 0.000 0.305 337 M C -0.108 176.251 176.300 0.100 0.000 1.166 337 M CA -0.030 55.289 55.300 0.032 0.000 1.132 337 M CB 1.320 33.931 32.600 0.019 0.000 1.413 337 M HN 0.076 nan 8.290 nan 0.000 0.478 338 H N 0.558 119.588 119.070 -0.067 0.000 6.333 338 H HA -0.095 4.294 4.556 -0.279 0.000 0.893 338 H C 0.312 175.554 175.328 -0.142 0.000 1.979 338 H CA 0.588 56.580 56.048 -0.094 0.000 1.392 338 H CB -0.265 29.439 29.762 -0.098 0.000 4.721 338 H HN 1.103 nan 8.280 nan 0.000 0.696 339 T N 1.030 115.478 114.554 -0.177 0.000 2.792 339 T HA -0.182 4.000 4.350 -0.279 0.000 0.268 339 T C 0.884 175.504 174.700 -0.133 0.000 1.059 339 T CA 1.215 63.236 62.100 -0.131 0.000 1.136 339 T CB 0.093 68.862 68.868 -0.165 0.000 0.846 339 T HN 0.290 nan 8.240 nan 0.000 0.489 340 K N 2.348 122.725 120.400 -0.038 0.000 2.297 340 K HA 0.273 4.425 4.320 -0.279 0.000 0.286 340 K C -1.997 174.265 176.600 -0.563 0.000 1.053 340 K CA -2.539 53.420 56.287 -0.546 0.000 0.940 340 K CB 1.409 33.422 32.500 -0.812 0.000 1.019 340 K HN 0.094 nan 8.250 nan 0.000 0.475 341 P HA -0.114 nan 4.420 nan 0.000 0.215 341 P C 1.010 178.205 177.300 -0.175 0.000 1.157 341 P CA 1.103 64.053 63.100 -0.250 0.000 0.859 341 P CB -0.055 31.596 31.700 -0.083 0.000 0.786 342 W N -0.660 120.611 121.300 -0.050 0.000 2.425 342 W HA 0.015 4.507 4.660 -0.280 0.000 0.277 342 W C 1.628 178.054 176.519 -0.155 0.000 1.231 342 W CA 0.541 57.834 57.345 -0.086 0.000 1.248 342 W CB -1.819 27.608 29.460 -0.055 0.000 1.117 342 W HN -0.148 nan 8.180 nan 0.000 0.568 343 I N 1.015 121.369 120.570 -0.360 0.000 2.406 343 I HA -0.112 3.891 4.170 -0.279 0.000 0.249 343 I C 2.659 178.612 176.117 -0.272 0.000 1.122 343 I CA 1.015 62.115 61.300 -0.333 0.000 1.431 343 I CB -0.446 37.131 38.000 -0.705 0.000 1.087 343 I HN -0.037 nan 8.210 nan 0.000 0.424 344 R N 0.879 121.235 120.500 -0.239 0.000 2.148 344 R HA -0.014 4.159 4.340 -0.279 0.000 0.223 344 R C 2.168 178.391 176.300 -0.128 0.000 1.088 344 R CA 1.135 57.155 56.100 -0.133 0.000 0.985 344 R CB -0.278 29.967 30.300 -0.092 0.000 0.880 344 R HN 0.273 nan 8.270 nan 0.000 0.451 345 A N 1.025 123.754 122.820 -0.150 0.000 2.239 345 A HA -0.071 4.082 4.320 -0.279 0.000 0.209 345 A C 1.628 179.011 177.584 -0.335 0.000 1.171 345 A CA 0.679 52.621 52.037 -0.158 0.000 0.768 345 A CB -0.179 18.767 19.000 -0.090 0.000 0.790 345 A HN 0.209 nan 8.150 nan 0.000 0.478 346 R N -0.602 119.626 120.500 -0.454 0.000 2.300 346 R HA 0.202 4.374 4.340 -0.279 0.000 0.199 346 R C 0.982 177.135 176.300 -0.245 0.000 0.920 346 R CA 0.538 56.117 56.100 -0.869 0.000 1.046 346 R CB 0.033 29.812 30.300 -0.868 0.000 0.984 346 R HN 0.349 nan 8.270 nan 0.000 0.493 347 A N 2.426 125.219 122.820 -0.045 0.000 3.029 347 A HA 0.117 4.270 4.320 -0.279 0.000 0.251 347 A C -0.400 177.248 177.584 0.107 0.000 1.749 347 A CA -0.063 52.044 52.037 0.116 0.000 1.386 347 A CB -0.441 18.599 19.000 0.066 0.000 1.043 347 A HN 0.184 nan 8.150 nan 0.000 0.638 348 R N -0.312 120.274 120.500 0.143 0.000 2.584 348 R HA 0.341 4.514 4.340 -0.279 0.000 0.276 348 R C 0.519 176.898 176.300 0.132 0.000 1.046 348 R CA -0.731 55.424 56.100 0.092 0.000 0.906 348 R CB 1.458 31.765 30.300 0.011 0.000 1.215 348 R HN 0.285 nan 8.270 nan 0.000 0.449 349 K N 2.223 122.587 120.400 -0.059 0.000 2.032 349 K HA -0.209 3.944 4.320 -0.279 0.000 0.209 349 K C 1.225 177.630 176.600 -0.326 0.000 1.048 349 K CA 2.113 58.128 56.287 -0.454 0.000 0.927 349 K CB 0.200 32.016 32.500 -1.139 0.000 0.712 349 K HN 0.680 nan 8.250 nan 0.000 0.441 350 E N 0.150 120.210 120.200 -0.234 0.000 2.130 350 E HA -0.275 3.907 4.350 -0.279 0.000 0.196 350 E C 2.053 178.594 176.600 -0.097 0.000 0.998 350 E CA 1.467 57.770 56.400 -0.161 0.000 0.806 350 E CB -0.949 28.683 29.700 -0.114 0.000 0.738 350 E HN 0.580 nan 8.360 nan 0.000 0.459 351 Y N 0.279 120.463 120.300 -0.194 0.000 2.133 351 Y HA -0.161 4.222 4.550 -0.279 0.000 0.287 351 Y C 2.035 177.741 175.900 -0.323 0.000 1.134 351 Y CA 1.678 59.606 58.100 -0.286 0.000 1.133 351 Y CB -0.587 37.635 38.460 -0.396 0.000 0.987 351 Y HN -0.039 nan 8.280 nan 0.000 0.502 352 W N 0.647 121.972 121.300 0.041 0.000 2.467 352 W HA -0.072 4.421 4.660 -0.279 0.000 0.275 352 W C 2.608 179.044 176.519 -0.139 0.000 1.239 352 W CA 1.174 58.408 57.345 -0.186 0.000 1.266 352 W CB -0.346 28.644 29.460 -0.783 0.000 1.112 352 W HN 0.134 nan 8.180 nan 0.000 0.576 353 Q N 0.303 120.188 119.800 0.142 0.000 2.297 353 Q HA -0.121 4.052 4.340 -0.279 0.000 0.204 353 Q C 1.346 177.393 176.000 0.077 0.000 0.962 353 Q CA 1.084 56.993 55.803 0.176 0.000 0.879 353 Q CB -0.074 28.644 28.738 -0.034 0.000 0.947 353 Q HN 0.294 nan 8.270 nan 0.000 0.462 354 N N -0.188 118.489 118.700 -0.038 0.000 2.227 354 N HA 0.040 4.613 4.740 -0.279 0.000 0.196 354 N C -0.260 175.180 175.510 -0.116 0.000 1.142 354 N CA -0.107 52.901 53.050 -0.070 0.000 0.887 354 N CB 0.567 38.991 38.487 -0.106 0.000 1.022 354 N HN 0.151 nan 8.380 nan 0.000 0.500 355 L N 3.348 124.446 121.223 -0.208 0.000 2.534 355 L HA 0.044 4.217 4.340 -0.279 0.000 0.271 355 L C 0.174 177.011 176.870 -0.055 0.000 1.178 355 L CA 0.159 54.845 54.840 -0.257 0.000 0.907 355 L CB 0.268 42.036 42.059 -0.485 0.000 1.164 355 L HN -0.138 nan 8.230 nan 0.000 0.482 356 R N 7.364 127.829 120.500 -0.057 0.000 2.308 356 R HA 0.265 4.437 4.340 -0.279 0.000 0.325 356 R C -0.142 176.169 176.300 0.018 0.000 1.161 356 R CA -0.425 55.672 56.100 -0.005 0.000 1.022 356 R CB -0.557 29.730 30.300 -0.021 0.000 1.091 356 R HN 0.776 nan 8.270 nan 0.000 0.497 357 I N -0.616 119.999 120.570 0.076 0.000 2.692 357 I HA 0.264 4.267 4.170 -0.279 0.000 0.284 357 I C 0.466 176.626 176.117 0.071 0.000 1.159 357 I CA -0.375 60.990 61.300 0.107 0.000 1.423 357 I CB 0.779 38.891 38.000 0.187 0.000 1.380 357 I HN 0.317 nan 8.210 nan 0.000 0.580 358 A N 4.309 127.171 122.820 0.071 0.000 2.304 358 A HA 0.416 4.569 4.320 -0.279 0.000 0.271 358 A C 1.163 178.785 177.584 0.062 0.000 1.091 358 A CA -0.012 52.055 52.037 0.051 0.000 0.812 358 A CB 0.774 19.799 19.000 0.042 0.000 1.056 358 A HN 0.975 nan 8.150 nan 0.000 0.489 359 S N 0.648 116.377 115.700 0.048 0.000 2.446 359 S HA 0.308 4.611 4.470 -0.279 0.000 0.225 359 S C 1.472 176.109 174.600 0.062 0.000 1.016 359 S CA 1.108 59.343 58.200 0.058 0.000 0.943 359 S CB -0.306 62.923 63.200 0.048 0.000 0.786 359 S HN 2.608 nan 8.310 nan 0.000 0.508 360 G N 1.512 110.342 108.800 0.051 0.000 2.162 360 G HA2 -0.272 3.521 3.960 -0.279 0.000 0.260 360 G HA3 -0.272 3.521 3.960 -0.279 0.000 0.260 360 G C 0.214 175.149 174.900 0.059 0.000 0.976 360 G CA 0.244 45.377 45.100 0.054 0.000 0.655 360 G HN 0.592 nan 8.290 nan 0.000 0.533 361 R N 0.364 120.896 120.500 0.054 0.000 2.564 361 R HA 0.265 4.437 4.340 -0.279 0.000 0.282 361 R C -1.558 174.761 176.300 0.032 0.000 1.573 361 R CA -1.185 54.960 56.100 0.074 0.000 1.588 361 R CB 1.475 31.826 30.300 0.085 0.000 1.154 361 R HN 0.190 nan 8.270 nan 0.000 0.606 362 P HA -0.159 nan 4.420 nan 0.000 0.228 362 P C 0.153 177.261 177.300 -0.320 0.000 1.151 362 P CA 1.159 64.132 63.100 -0.213 0.000 0.770 362 P CB 0.242 31.745 31.700 -0.327 0.000 0.786 363 Y N -0.555 119.756 120.300 0.018 0.000 2.458 363 Y HA 0.216 4.597 4.550 -0.280 0.000 0.256 363 Y C 0.645 176.556 175.900 0.018 0.000 1.159 363 Y CA -0.427 57.682 58.100 0.016 0.000 1.261 363 Y CB -0.235 38.233 38.460 0.014 0.000 1.119 363 Y HN -0.045 nan 8.280 nan 0.000 0.524 364 N N 0.911 119.682 118.700 0.118 0.000 2.384 364 N HA 0.347 4.919 4.740 -0.279 0.000 0.301 364 N C -2.552 172.989 175.510 0.052 0.000 1.133 364 N CA -1.766 51.337 53.050 0.088 0.000 0.853 364 N CB 0.841 39.380 38.487 0.086 0.000 1.241 364 N HN -0.127 nan 8.380 nan 0.000 0.502 365 P HA 0.202 nan 4.420 nan 0.000 0.279 365 P C -0.029 177.292 177.300 0.037 0.000 1.276 365 P CA -0.376 62.746 63.100 0.036 0.000 0.801 365 P CB 0.898 32.620 31.700 0.036 0.000 1.127 366 S N -1.290 114.428 115.700 0.030 0.000 2.517 366 S HA 0.211 4.513 4.470 -0.279 0.000 0.214 366 S C 0.870 175.494 174.600 0.039 0.000 0.991 366 S CA -0.134 58.085 58.200 0.032 0.000 0.906 366 S CB -0.207 63.005 63.200 0.020 0.000 0.789 366 S HN 0.406 nan 8.310 nan 0.000 0.513 367 M N 0.692 120.314 119.600 0.037 0.000 2.575 367 M HA 0.515 4.827 4.480 -0.279 0.000 0.284 367 M C -1.448 174.874 176.300 0.037 0.000 1.253 367 M CA -0.360 54.964 55.300 0.040 0.000 0.861 367 M CB 2.607 35.227 32.600 0.034 0.000 1.733 367 M HN -0.007 nan 8.290 nan 0.000 0.462 368 S N 0.897 116.620 115.700 0.037 0.000 2.541 368 S HA 0.503 4.805 4.470 -0.279 0.000 0.280 368 S C -1.173 173.442 174.600 0.026 0.000 1.112 368 S CA -0.984 57.236 58.200 0.033 0.000 0.925 368 S CB 2.148 65.372 63.200 0.040 0.000 1.067 368 S HN 0.387 nan 8.310 nan 0.000 0.479 369 K N 2.319 122.731 120.400 0.020 0.000 2.298 369 K HA 0.368 4.520 4.320 -0.279 0.000 0.280 369 K C -2.511 174.096 176.600 0.011 0.000 1.032 369 K CA -1.880 54.413 56.287 0.010 0.000 0.958 369 K CB 0.213 32.713 32.500 0.001 0.000 0.978 369 K HN 0.317 nan 8.250 nan 0.000 0.472 370 P HA 0.029 nan 4.420 nan 0.000 0.271 370 P C 0.294 177.605 177.300 0.017 0.000 1.244 370 P CA -0.130 62.974 63.100 0.005 0.000 0.793 370 P CB 0.601 32.296 31.700 -0.008 0.000 0.984 371 D N 0.026 120.451 120.400 0.043 0.000 2.240 371 D HA 0.037 4.510 4.640 -0.279 0.000 0.206 371 D C 0.416 176.793 176.300 0.128 0.000 0.963 371 D CA 0.382 54.440 54.000 0.096 0.000 0.863 371 D CB -0.531 40.348 40.800 0.132 0.000 0.973 371 D HN 0.380 nan 8.370 nan 0.000 0.501 372 A N 1.336 124.214 122.820 0.097 0.000 2.336 372 A HA -0.190 3.962 4.320 -0.279 0.000 0.311 372 A C -0.265 177.387 177.584 0.115 0.000 0.919 372 A CA 0.351 52.456 52.037 0.114 0.000 1.275 372 A CB -1.078 17.954 19.000 0.055 0.000 0.717 372 A HN 0.217 nan 8.150 nan 0.000 0.359 373 W N 2.264 123.576 121.300 0.020 0.000 2.303 373 W HA 0.451 4.932 4.660 -0.299 0.000 0.318 373 W C 1.141 177.674 176.519 0.024 0.000 1.362 373 W CA 1.291 58.649 57.345 0.022 0.000 1.234 373 W CB 1.108 30.582 29.460 0.023 0.000 1.248 373 W HN 0.745 nan 8.180 nan 0.000 0.546 374 G N 1.612 110.391 108.800 -0.035 0.000 2.868 374 G HA2 0.307 4.099 3.960 -0.279 0.000 0.201 374 G HA3 0.307 4.099 3.960 -0.279 0.000 0.201 374 G C -0.233 174.674 174.900 0.012 0.000 1.130 374 G CA 0.476 45.580 45.100 0.007 0.000 0.777 374 G HN 0.397 nan 8.290 nan 0.000 0.680 375 V N -2.624 117.220 119.914 -0.117 0.000 3.074 375 V HA 0.891 4.844 4.120 -0.279 0.000 0.314 375 V C 0.188 176.227 176.094 -0.092 0.000 1.117 375 V CA 0.327 62.592 62.300 -0.059 0.000 1.014 375 V CB 1.575 33.364 31.823 -0.057 0.000 1.057 375 V HN 0.452 nan 8.190 nan 0.000 0.438 376 T N -1.023 113.555 114.554 0.041 0.000 4.382 376 T HA 0.059 4.242 4.350 -0.279 0.000 0.300 376 T C 0.701 175.455 174.700 0.089 0.000 0.936 376 T CA 0.600 62.759 62.100 0.097 0.000 0.660 376 T CB -0.364 68.690 68.868 0.310 0.000 1.055 376 T HN 0.990 nan 8.240 nan 0.000 0.765 377 K N 1.565 122.010 120.400 0.074 0.000 2.345 377 K HA 0.483 4.635 4.320 -0.279 0.000 0.247 377 K C 2.145 178.769 176.600 0.039 0.000 0.935 377 K CA 1.881 58.202 56.287 0.058 0.000 1.019 377 K CB -1.169 31.361 32.500 0.049 0.000 1.182 377 K HN 0.145 nan 8.250 nan 0.000 0.677 378 G N 0.190 109.007 108.800 0.029 0.000 2.545 378 G HA2 -0.205 3.587 3.960 -0.279 0.000 0.217 378 G HA3 -0.205 3.587 3.960 -0.279 0.000 0.217 378 G C 1.015 175.924 174.900 0.015 0.000 1.218 378 G CA 1.712 46.825 45.100 0.021 0.000 0.787 378 G HN 0.793 nan 8.290 nan 0.000 0.571 379 A N -0.296 122.529 122.820 0.008 0.000 2.177 379 A HA 0.390 4.543 4.320 -0.279 0.000 0.357 379 A C 2.427 180.009 177.584 -0.004 0.000 1.521 379 A CA 2.300 54.336 52.037 -0.003 0.000 1.102 379 A CB -1.035 17.956 19.000 -0.015 0.000 1.264 379 A HN 2.097 nan 8.150 nan 0.000 0.588 380 A N -2.981 119.825 122.820 -0.024 0.000 1.444 380 A HA -0.386 3.766 4.320 -0.279 0.000 0.359 380 A C 1.668 179.249 177.584 -0.004 0.000 1.627 380 A CA 2.770 54.789 52.037 -0.029 0.000 1.086 380 A CB -2.323 16.664 19.000 -0.022 0.000 1.473 380 A HN 0.914 nan 8.150 nan 0.000 0.720 381 E N -0.792 119.417 120.200 0.015 0.000 2.041 381 E HA -0.270 3.913 4.350 -0.279 0.000 0.227 381 E C 1.893 178.499 176.600 0.011 0.000 1.039 381 E CA 1.607 58.019 56.400 0.020 0.000 0.904 381 E CB -0.997 28.718 29.700 0.025 0.000 0.808 381 E HN 1.076 nan 8.360 nan 0.000 0.510 382 L N 0.910 122.138 121.223 0.009 0.000 2.151 382 L HA -0.189 3.984 4.340 -0.279 0.000 0.215 382 L C 1.838 178.709 176.870 0.001 0.000 1.084 382 L CA 1.532 56.376 54.840 0.006 0.000 0.764 382 L CB -0.711 41.351 42.059 0.005 0.000 0.891 382 L HN 0.251 nan 8.230 nan 0.000 0.435 383 M N -0.318 119.280 119.600 -0.004 0.000 3.760 383 M HA 0.082 4.395 4.480 -0.279 0.000 0.176 383 M C 0.791 177.088 176.300 -0.005 0.000 1.614 383 M CA 1.094 56.388 55.300 -0.010 0.000 1.750 383 M CB -0.722 31.865 32.600 -0.022 0.000 1.202 383 M HN 0.580 nan 8.290 nan 0.000 0.518 384 Q N -1.807 117.993 119.800 0.000 0.000 1.658 384 Q HA -0.051 4.122 4.340 -0.279 0.000 0.145 384 Q C 0.938 176.941 176.000 0.005 0.000 0.675 384 Q CA 0.236 56.041 55.803 0.004 0.000 0.719 384 Q CB -0.144 28.599 28.738 0.008 0.000 1.110 384 Q HN 0.489 nan 8.270 nan 0.000 0.333 385 Q N 0.792 120.596 119.800 0.006 0.000 2.008 385 Q HA 0.005 4.178 4.340 -0.279 0.000 0.196 385 Q C 1.616 177.620 176.000 0.006 0.000 0.973 385 Q CA 1.694 57.501 55.803 0.007 0.000 0.826 385 Q CB -0.295 28.448 28.738 0.009 0.000 0.894 385 Q HN 0.151 nan 8.270 nan 0.000 0.439 386 K N 1.497 121.901 120.400 0.005 0.000 2.103 386 K HA -0.155 3.997 4.320 -0.279 0.000 0.207 386 K C 1.802 178.405 176.600 0.005 0.000 1.048 386 K CA 1.315 57.605 56.287 0.005 0.000 0.930 386 K CB -0.066 32.437 32.500 0.005 0.000 0.716 386 K HN 0.115 nan 8.250 nan 0.000 0.444 387 E N 0.022 120.224 120.200 0.003 0.000 2.051 387 E HA -0.153 4.030 4.350 -0.279 0.000 0.192 387 E C 2.008 178.609 176.600 0.002 0.000 0.991 387 E CA 1.285 57.686 56.400 0.001 0.000 0.799 387 E CB -0.409 29.291 29.700 -0.001 0.000 0.748 387 E HN 0.415 nan 8.360 nan 0.000 0.449 388 A N 1.062 123.883 122.820 0.002 0.000 1.883 388 A HA -0.192 3.960 4.320 -0.279 0.000 0.217 388 A C 2.482 180.068 177.584 0.004 0.000 1.186 388 A CA 2.364 54.402 52.037 0.002 0.000 0.624 388 A CB -1.025 17.977 19.000 0.004 0.000 0.822 388 A HN 0.256 nan 8.150 nan 0.000 0.444 389 T N -0.340 114.217 114.554 0.006 0.000 2.788 389 T HA -0.109 4.073 4.350 -0.279 0.000 0.268 389 T C 1.980 176.686 174.700 0.010 0.000 1.044 389 T CA 1.838 63.943 62.100 0.008 0.000 1.139 389 T CB -0.581 68.292 68.868 0.009 0.000 0.867 389 T HN 0.560 nan 8.240 nan 0.000 0.454 390 T N 1.743 116.303 114.554 0.009 0.000 2.746 390 T HA -0.138 4.045 4.350 -0.279 0.000 0.267 390 T C 1.957 176.664 174.700 0.012 0.000 1.039 390 T CA 1.609 63.717 62.100 0.012 0.000 1.142 390 T CB -0.287 68.588 68.868 0.010 0.000 0.866 390 T HN 0.637 nan 8.240 nan 0.000 0.444 391 E N 0.529 120.731 120.200 0.004 0.000 2.085 391 E HA -0.226 3.957 4.350 -0.279 0.000 0.194 391 E C 2.263 178.863 176.600 -0.000 0.000 0.994 391 E CA 1.075 57.472 56.400 -0.005 0.000 0.801 391 E CB -0.016 29.676 29.700 -0.013 0.000 0.743 391 E HN 0.301 nan 8.360 nan 0.000 0.453 392 Q N 0.448 120.251 119.800 0.005 0.000 2.079 392 Q HA -0.165 4.008 4.340 -0.279 0.000 0.200 392 Q C 2.203 178.218 176.000 0.024 0.000 0.974 392 Q CA 1.604 57.414 55.803 0.011 0.000 0.840 392 Q CB -0.333 28.411 28.738 0.010 0.000 0.898 392 Q HN 0.528 nan 8.270 nan 0.000 0.430 393 Q N 0.171 119.987 119.800 0.027 0.000 2.084 393 Q HA -0.141 4.032 4.340 -0.279 0.000 0.202 393 Q C 2.159 178.193 176.000 0.057 0.000 0.978 393 Q CA 1.019 56.844 55.803 0.036 0.000 0.844 393 Q CB -0.250 28.506 28.738 0.030 0.000 0.898 393 Q HN 0.211 nan 8.270 nan 0.000 0.426 394 L N 1.156 122.413 121.223 0.057 0.000 1.989 394 L HA -0.202 3.971 4.340 -0.279 0.000 0.211 394 L C 2.172 179.123 176.870 0.135 0.000 1.071 394 L CA 1.803 56.699 54.840 0.094 0.000 0.749 394 L CB -0.366 41.725 42.059 0.054 0.000 0.890 394 L HN 0.006 nan 8.230 nan 0.000 0.431 395 R N -0.320 120.214 120.500 0.056 0.000 2.117 395 R HA -0.198 3.974 4.340 -0.279 0.000 0.243 395 R C 2.254 178.632 176.300 0.130 0.000 1.143 395 R CA 1.415 57.543 56.100 0.046 0.000 0.968 395 R CB -0.794 29.506 30.300 0.000 0.000 0.863 395 R HN 0.609 nan 8.270 nan 0.000 0.444 396 A N 1.175 124.054 122.820 0.099 0.000 1.865 396 A HA -0.177 3.976 4.320 -0.279 0.000 0.217 396 A C 2.027 179.677 177.584 0.110 0.000 1.191 396 A CA 1.342 53.431 52.037 0.087 0.000 0.623 396 A CB -0.541 18.493 19.000 0.056 0.000 0.826 396 A HN 0.134 nan 8.150 nan 0.000 0.444 397 L N -1.839 119.458 121.223 0.123 0.000 2.263 397 L HA -0.166 4.007 4.340 -0.279 0.000 0.216 397 L C 2.157 179.057 176.870 0.050 0.000 1.111 397 L CA 1.491 56.379 54.840 0.080 0.000 0.773 397 L CB -0.859 41.247 42.059 0.078 0.000 0.906 397 L HN 0.423 nan 8.230 nan 0.000 0.439 398 F N -0.806 119.145 119.950 0.002 0.000 2.147 398 F HA 0.266 4.625 4.527 -0.279 0.000 0.291 398 F C 1.529 177.330 175.800 0.002 0.000 1.093 398 F CA 1.020 59.021 58.000 0.002 0.000 1.263 398 F CB -0.103 38.898 39.000 0.003 0.000 1.036 398 F HN 0.083 nan 8.300 nan 0.000 0.481 399 E N 0.000 120.317 120.200 0.195 0.000 2.725 399 E HA 0.000 4.183 4.350 -0.279 0.000 0.291 399 E CA 0.000 nan 56.400 nan 0.000 0.976 399 E CB 0.000 nan 29.700 nan 0.000 0.812 399 E HN 0.000 nan 8.360 nan 0.000 0.440