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 2gge_1_A DATA FIRST_RESID 3 DATA SEQUENCE LVKIVRIETF PLFHRLEKPY GDANGFKRYR TCYLIRIITE SGIDGWGECV DATA SEQUENCE DWLPALHVGF TKRIIPFLLG KQAGSRLSLV RTIQKWHQRA ASAVSMALTE DATA SEQUENCE IAAKAADCSV CELWGGRYRE EIPVYASFQS YSDSPQWISR SVSNVEAQLK DATA SEQUENCE KGFEQIKVKI GGTSFKEDVR HINALQHTAG SSITMILDAN QSYDAAAAFK DATA SEQUENCE WERYFSEWTN IGWLEEPLPF DQPQDYAMLR SRLSVPVAGG ENMKGPAQYV DATA SEQUENCE PLLSQRCLDI IQPDVMHVNG IDEFRDCLQL ARYFGVRASA HAYDGSLSRL DATA SEQUENCE YALFAQACLP PWSKMKNDHI EPIEWDVMEN PFTDLVSLQP SKGMVHIPKG DATA SEQUENCE KGIGTEINME IVNRYKWDGS AYE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.869 176.870 -0.002 0.000 1.165 3 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 3 L CB 0.000 42.060 42.059 0.001 0.000 0.961 4 V N -1.266 118.646 119.914 -0.002 0.000 3.319 4 V HA 0.343 4.466 4.120 0.006 0.000 0.317 4 V C 0.743 176.832 176.094 -0.008 0.000 1.411 4 V CA -0.021 62.278 62.300 -0.002 0.000 1.112 4 V CB -0.285 31.541 31.823 0.004 0.000 1.031 4 V HN 0.337 nan 8.190 nan 0.000 0.448 5 K N 1.627 122.020 120.400 -0.013 0.000 2.489 5 K HA 0.192 4.516 4.320 0.006 0.000 0.278 5 K C -0.113 176.473 176.600 -0.024 0.000 1.000 5 K CA -0.196 56.078 56.287 -0.022 0.000 1.012 5 K CB 0.360 32.846 32.500 -0.023 0.000 0.903 5 K HN 0.553 nan 8.250 nan 0.000 0.485 6 I N 6.239 126.790 120.570 -0.032 0.000 2.505 6 I HA -0.079 4.095 4.170 0.006 0.000 0.287 6 I C 1.275 177.373 176.117 -0.031 0.000 1.104 6 I CA -0.268 61.013 61.300 -0.031 0.000 1.387 6 I CB 0.885 38.865 38.000 -0.033 0.000 1.404 6 I HN 0.612 nan 8.210 nan 0.000 0.528 7 V N 3.169 123.067 119.914 -0.027 0.000 3.379 7 V HA 0.326 4.449 4.120 0.006 0.000 0.249 7 V C 0.700 176.779 176.094 -0.025 0.000 1.184 7 V CA 0.126 62.412 62.300 -0.024 0.000 1.106 7 V CB -0.010 31.801 31.823 -0.020 0.000 0.826 7 V HN 0.825 nan 8.190 nan 0.000 0.465 8 R N -0.309 120.172 120.500 -0.032 0.000 2.604 8 R HA 0.728 5.071 4.340 0.006 0.000 0.270 8 R C -2.178 174.089 176.300 -0.055 0.000 1.052 8 R CA -0.728 55.349 56.100 -0.038 0.000 0.902 8 R CB 2.274 32.550 30.300 -0.040 0.000 1.233 8 R HN 0.340 nan 8.270 nan 0.000 0.455 9 I N 2.752 123.287 120.570 -0.058 0.000 2.478 9 I HA 0.318 4.492 4.170 0.006 0.000 0.287 9 I C -0.637 175.396 176.117 -0.141 0.000 1.042 9 I CA -0.609 60.638 61.300 -0.088 0.000 1.067 9 I CB 2.259 40.241 38.000 -0.029 0.000 1.233 9 I HN 0.531 nan 8.210 nan 0.000 0.431 10 E N 4.243 124.307 120.200 -0.227 0.000 2.191 10 E HA 0.574 4.927 4.350 0.006 0.000 0.274 10 E C -0.682 175.579 176.600 -0.565 0.000 0.948 10 E CA -0.763 55.406 56.400 -0.385 0.000 0.802 10 E CB 2.166 31.654 29.700 -0.353 0.000 1.137 10 E HN 0.622 nan 8.360 nan 0.000 0.397 11 T N -1.028 113.087 114.554 -0.731 0.000 2.908 11 T HA 0.656 5.010 4.350 0.006 0.000 0.290 11 T C -0.683 173.426 174.700 -0.985 0.000 1.034 11 T CA -0.809 60.884 62.100 -0.678 0.000 1.010 11 T CB 0.603 69.285 68.868 -0.310 0.000 1.068 11 T HN 0.324 nan 8.240 nan 0.000 0.481 12 F N 2.095 121.735 119.950 -0.518 0.000 2.931 12 F HA 0.365 4.895 4.527 0.006 0.000 0.375 12 F C -2.530 172.968 175.800 -0.503 0.000 1.243 12 F CA -2.139 55.664 58.000 -0.329 0.000 1.206 12 F CB 1.778 40.734 39.000 -0.073 0.000 1.643 12 F HN 0.359 nan 8.300 nan 0.000 0.593 13 P HA 0.204 nan 4.420 nan 0.000 0.271 13 P C -0.719 176.648 177.300 0.112 0.000 1.226 13 P CA 0.226 63.261 63.100 -0.108 0.000 0.765 13 P CB 1.433 33.236 31.700 0.172 0.000 0.835 14 L N 4.334 125.590 121.223 0.055 0.000 2.330 14 L HA 0.666 5.009 4.340 0.006 0.000 0.271 14 L C -0.065 176.994 176.870 0.315 0.000 1.013 14 L CA -0.992 53.963 54.840 0.191 0.000 0.816 14 L CB 1.557 43.622 42.059 0.011 0.000 1.287 14 L HN 0.298 nan 8.230 nan 0.000 0.435 15 F N 0.985 121.199 119.950 0.440 0.000 2.596 15 F HA 0.503 5.034 4.527 0.006 0.000 0.311 15 F C -1.076 175.050 175.800 0.543 0.000 1.116 15 F CA -0.468 57.778 58.000 0.410 0.000 0.957 15 F CB 1.642 40.807 39.000 0.276 0.000 1.250 15 F HN 0.543 nan 8.300 nan 0.000 0.444 16 H N 4.903 123.774 119.070 -0.332 0.000 2.924 16 H HA 0.378 4.937 4.556 0.006 0.000 0.333 16 H C -1.115 173.939 175.328 -0.457 0.000 0.979 16 H CA -0.757 55.153 56.048 -0.229 0.000 1.326 16 H CB 1.079 30.560 29.762 -0.469 0.000 1.600 16 H HN 0.794 nan 8.280 nan 0.000 0.520 17 R N 5.384 125.603 120.500 -0.469 0.000 2.401 17 R HA 0.230 4.573 4.340 0.006 0.000 0.299 17 R C -0.525 175.390 176.300 -0.642 0.000 1.064 17 R CA -0.464 55.444 56.100 -0.320 0.000 1.000 17 R CB 0.349 30.761 30.300 0.185 0.000 0.973 17 R HN 0.658 nan 8.270 nan 0.000 0.438 18 L N 4.532 125.506 121.223 -0.416 0.000 2.455 18 L HA -0.014 4.329 4.340 0.006 0.000 0.272 18 L C 1.558 178.344 176.870 -0.140 0.000 1.174 18 L CA 0.008 54.670 54.840 -0.297 0.000 0.869 18 L CB 0.853 42.738 42.059 -0.291 0.000 1.130 18 L HN 0.818 nan 8.230 nan 0.000 0.474 19 E N 2.500 122.675 120.200 -0.041 0.000 2.048 19 E HA -0.153 4.201 4.350 0.006 0.000 0.202 19 E C -0.053 176.556 176.600 0.015 0.000 1.021 19 E CA 1.745 58.162 56.400 0.028 0.000 0.825 19 E CB 0.243 29.996 29.700 0.088 0.000 0.756 19 E HN 0.403 nan 8.360 nan 0.000 0.454 20 K N 0.573 120.988 120.400 0.025 0.000 2.502 20 K HA 0.334 4.657 4.320 0.006 0.000 0.254 20 K C -2.648 173.931 176.600 -0.035 0.000 0.947 20 K CA -2.000 54.297 56.287 0.018 0.000 0.834 20 K CB 2.097 34.644 32.500 0.078 0.000 1.112 20 K HN -0.030 nan 8.250 nan 0.000 0.427 21 P HA -0.008 nan 4.420 nan 0.000 0.269 21 P C -1.302 175.956 177.300 -0.070 0.000 1.215 21 P CA 0.131 63.096 63.100 -0.225 0.000 0.780 21 P CB 0.226 31.795 31.700 -0.219 0.000 0.898 22 Y N -1.505 118.873 120.300 0.131 0.000 2.625 22 Y HA 0.865 5.419 4.550 0.006 0.000 0.338 22 Y C -0.181 175.911 175.900 0.321 0.000 1.123 22 Y CA -1.366 56.872 58.100 0.230 0.000 1.046 22 Y CB 1.143 39.701 38.460 0.164 0.000 1.299 22 Y HN 0.571 nan 8.280 nan 0.000 0.464 23 G N 0.225 109.354 108.800 0.548 0.000 2.684 23 G HA2 0.558 4.521 3.960 0.006 0.000 0.290 23 G HA3 0.558 4.521 3.960 0.006 0.000 0.290 23 G C -2.109 172.891 174.900 0.167 0.000 1.425 23 G CA -0.666 44.602 45.100 0.279 0.000 0.822 23 G HN 0.876 nan 8.290 nan 0.000 0.482 24 D N -1.462 118.977 120.400 0.065 0.000 2.808 24 D HA 0.595 5.238 4.640 0.006 0.000 0.249 24 D C 1.528 177.882 176.300 0.091 0.000 1.151 24 D CA 0.181 54.242 54.000 0.101 0.000 1.089 24 D CB 0.606 41.390 40.800 -0.027 0.000 1.295 24 D HN 0.647 nan 8.370 nan 0.000 0.631 25 A N -0.658 122.205 122.820 0.072 0.000 2.070 25 A HA -0.160 4.164 4.320 0.006 0.000 0.220 25 A C 1.529 179.039 177.584 -0.124 0.000 1.159 25 A CA 1.200 53.210 52.037 -0.046 0.000 0.656 25 A CB -0.913 18.058 19.000 -0.049 0.000 0.800 25 A HN 0.490 nan 8.150 nan 0.000 0.453 26 N N -0.414 118.222 118.700 -0.107 0.000 2.463 26 N HA 0.219 4.963 4.740 0.006 0.000 0.181 26 N C 0.921 176.339 175.510 -0.154 0.000 1.078 26 N CA 1.143 54.125 53.050 -0.113 0.000 0.902 26 N CB 0.306 38.743 38.487 -0.084 0.000 0.970 26 N HN 0.642 nan 8.380 nan 0.000 0.451 27 G N -0.038 108.623 108.800 -0.231 0.000 2.331 27 G HA2 -0.050 3.913 3.960 0.006 0.000 0.402 27 G HA3 -0.050 3.913 3.960 0.006 0.000 0.402 27 G C -1.520 173.167 174.900 -0.355 0.000 1.275 27 G CA -1.000 43.883 45.100 -0.363 0.000 1.003 27 G HN -0.025 nan 8.290 nan 0.000 0.500 28 F N 1.436 121.354 119.950 -0.054 0.000 2.427 28 F HA 0.556 5.087 4.527 0.006 0.000 0.352 28 F C 1.183 176.913 175.800 -0.118 0.000 1.100 28 F CA -0.160 57.804 58.000 -0.059 0.000 1.191 28 F CB 1.355 40.322 39.000 -0.055 0.000 1.128 28 F HN 0.302 nan 8.300 nan 0.000 0.533 29 K N 3.363 123.788 120.400 0.040 0.000 2.249 29 K HA 0.320 4.643 4.320 0.006 0.000 0.280 29 K C 0.756 177.167 176.600 -0.315 0.000 1.033 29 K CA -0.515 55.662 56.287 -0.183 0.000 0.946 29 K CB 1.099 33.515 32.500 -0.139 0.000 1.005 29 K HN 0.437 nan 8.250 nan 0.000 0.469 30 R N 1.571 121.808 120.500 -0.439 0.000 2.316 30 R HA 0.109 4.453 4.340 0.006 0.000 0.201 30 R C -0.128 175.949 176.300 -0.371 0.000 0.888 30 R CA 0.437 56.319 56.100 -0.363 0.000 1.041 30 R CB 0.245 30.378 30.300 -0.278 0.000 1.115 30 R HN 0.720 nan 8.270 nan 0.000 0.559 31 Y N -1.858 118.196 120.300 -0.412 0.000 2.638 31 Y HA 0.708 5.262 4.550 0.006 0.000 0.335 31 Y C -0.759 174.946 175.900 -0.325 0.000 1.155 31 Y CA -1.602 56.198 58.100 -0.500 0.000 1.046 31 Y CB 1.046 39.063 38.460 -0.738 0.000 1.303 31 Y HN -0.395 nan 8.280 nan 0.000 0.460 32 R N 1.233 121.705 120.500 -0.046 0.000 2.740 32 R HA 0.732 5.076 4.340 0.006 0.000 0.282 32 R C -0.833 175.603 176.300 0.228 0.000 0.969 32 R CA -0.559 55.609 56.100 0.114 0.000 0.918 32 R CB 1.822 32.194 30.300 0.120 0.000 1.175 32 R HN 1.053 nan 8.270 nan 0.000 0.464 33 T N -2.846 111.834 114.554 0.210 0.000 2.838 33 T HA 0.705 5.058 4.350 0.006 0.000 0.292 33 T C -0.526 174.045 174.700 -0.216 0.000 1.113 33 T CA -0.758 61.373 62.100 0.052 0.000 1.008 33 T CB 1.928 70.843 68.868 0.079 0.000 1.259 33 T HN 0.715 nan 8.240 nan 0.000 0.520 34 C N 0.610 119.706 119.300 -0.340 0.000 3.289 34 C HA 0.703 5.166 4.460 0.006 0.000 0.354 34 C C -2.470 172.434 174.990 -0.144 0.000 1.201 34 C CA -0.781 58.001 59.018 -0.394 0.000 1.199 34 C CB 0.363 27.481 27.740 -1.038 0.000 1.511 34 C HN 1.104 nan 8.230 nan 0.000 0.506 35 Y N 5.053 125.270 120.300 -0.138 0.000 2.344 35 Y HA 0.652 5.205 4.550 0.006 0.000 0.328 35 Y C -0.927 174.976 175.900 0.006 0.000 1.067 35 Y CA -0.622 57.457 58.100 -0.036 0.000 1.247 35 Y CB 0.765 39.227 38.460 0.003 0.000 1.113 35 Y HN 0.763 nan 8.280 nan 0.000 0.465 36 L N 6.953 128.162 121.223 -0.024 0.000 2.334 36 L HA 0.646 4.989 4.340 0.006 0.000 0.275 36 L C -0.252 176.697 176.870 0.131 0.000 1.036 36 L CA -1.150 53.796 54.840 0.178 0.000 0.807 36 L CB 1.795 44.054 42.059 0.333 0.000 1.231 36 L HN 0.656 nan 8.230 nan 0.000 0.438 37 I N -0.094 120.576 120.570 0.167 0.000 2.730 37 I HA 0.635 4.808 4.170 0.006 0.000 0.298 37 I C -0.841 175.203 176.117 -0.122 0.000 1.089 37 I CA -0.900 60.369 61.300 -0.051 0.000 1.041 37 I CB 2.388 40.274 38.000 -0.189 0.000 1.235 37 I HN 0.601 nan 8.210 nan 0.000 0.423 38 R N 5.796 126.080 120.500 -0.359 0.000 2.483 38 R HA 0.642 4.985 4.340 0.006 0.000 0.303 38 R C -1.700 174.385 176.300 -0.358 0.000 0.987 38 R CA -0.564 55.121 56.100 -0.692 0.000 0.881 38 R CB 1.521 31.137 30.300 -1.141 0.000 1.177 38 R HN 0.780 nan 8.270 nan 0.000 0.451 39 I N 6.146 126.564 120.570 -0.254 0.000 2.353 39 I HA 0.336 4.510 4.170 0.006 0.000 0.293 39 I C -0.369 175.673 176.117 -0.125 0.000 0.992 39 I CA -0.846 60.376 61.300 -0.130 0.000 1.268 39 I CB 1.601 39.570 38.000 -0.052 0.000 1.387 39 I HN 0.502 nan 8.210 nan 0.000 0.478 40 I N 5.005 125.520 120.570 -0.091 0.000 2.436 40 I HA 0.289 4.462 4.170 0.006 0.000 0.289 40 I C 0.454 176.547 176.117 -0.039 0.000 1.010 40 I CA -0.269 60.990 61.300 -0.067 0.000 1.098 40 I CB 2.161 40.122 38.000 -0.066 0.000 1.266 40 I HN 0.575 nan 8.210 nan 0.000 0.434 41 T N 0.199 114.737 114.554 -0.026 0.000 2.927 41 T HA 0.376 4.730 4.350 0.006 0.000 0.281 41 T C 0.928 175.620 174.700 -0.014 0.000 0.998 41 T CA -0.635 61.455 62.100 -0.017 0.000 1.019 41 T CB 1.299 70.162 68.868 -0.009 0.000 1.061 41 T HN 0.643 nan 8.240 nan 0.000 0.518 42 E N 0.818 121.011 120.200 -0.012 0.000 2.108 42 E HA -0.222 4.131 4.350 0.006 0.000 0.203 42 E C 2.158 178.755 176.600 -0.006 0.000 1.022 42 E CA 1.919 58.313 56.400 -0.009 0.000 0.823 42 E CB -0.344 29.351 29.700 -0.008 0.000 0.744 42 E HN 0.843 nan 8.360 nan 0.000 0.456 43 S N -0.976 114.722 115.700 -0.004 0.000 2.603 43 S HA 0.119 4.593 4.470 0.006 0.000 0.229 43 S C 1.585 176.186 174.600 0.001 0.000 0.972 43 S CA 0.534 58.734 58.200 -0.001 0.000 0.935 43 S CB 0.445 63.646 63.200 0.001 0.000 0.769 43 S HN 0.494 nan 8.310 nan 0.000 0.536 44 G N 0.894 109.693 108.800 -0.001 0.000 2.217 44 G HA2 -0.249 3.715 3.960 0.006 0.000 0.246 44 G HA3 -0.249 3.715 3.960 0.006 0.000 0.246 44 G C 0.057 174.960 174.900 0.005 0.000 0.990 44 G CA -0.017 45.084 45.100 0.002 0.000 0.627 44 G HN 0.570 nan 8.290 nan 0.000 0.522 45 I N 2.879 123.452 120.570 0.005 0.000 2.618 45 I HA 0.363 4.537 4.170 0.006 0.000 0.284 45 I C 0.371 176.490 176.117 0.003 0.000 1.146 45 I CA 0.268 61.575 61.300 0.011 0.000 1.425 45 I CB 0.589 38.597 38.000 0.013 0.000 1.383 45 I HN 0.403 nan 8.210 nan 0.000 0.562 46 D N 4.986 125.392 120.400 0.011 0.000 2.423 46 D HA 0.760 5.403 4.640 0.006 0.000 0.235 46 D C -0.534 175.773 176.300 0.011 0.000 1.011 46 D CA -0.707 53.278 54.000 -0.025 0.000 0.963 46 D CB 2.038 42.794 40.800 -0.073 0.000 1.349 46 D HN 0.574 nan 8.370 nan 0.000 0.508 47 G N -0.953 107.822 108.800 -0.042 0.000 2.696 47 G HA2 0.511 4.475 3.960 0.006 0.000 0.295 47 G HA3 0.511 4.475 3.960 0.006 0.000 0.295 47 G C -1.999 172.880 174.900 -0.034 0.000 1.398 47 G CA -1.086 44.054 45.100 0.068 0.000 0.920 47 G HN 0.319 nan 8.290 nan 0.000 0.492 48 W N 0.041 121.403 121.300 0.103 0.000 2.570 48 W HA 0.710 5.373 4.660 0.006 0.000 0.337 48 W C 0.472 177.049 176.519 0.095 0.000 1.067 48 W CA -0.197 57.205 57.345 0.094 0.000 1.229 48 W CB 2.676 32.186 29.460 0.084 0.000 1.355 48 W HN 0.803 nan 8.180 nan 0.000 0.555 49 G N 0.683 109.671 108.800 0.313 0.000 2.642 49 G HA2 0.624 4.588 3.960 0.006 0.000 0.293 49 G HA3 0.624 4.588 3.960 0.006 0.000 0.293 49 G C -1.939 173.075 174.900 0.191 0.000 1.341 49 G CA -0.763 44.447 45.100 0.183 0.000 0.916 49 G HN 0.422 nan 8.290 nan 0.000 0.474 50 E N -1.516 118.757 120.200 0.123 0.000 2.293 50 E HA 0.622 4.975 4.350 0.006 0.000 0.270 50 E C -0.436 176.227 176.600 0.105 0.000 0.879 50 E CA -0.892 55.576 56.400 0.113 0.000 0.756 50 E CB 2.016 31.753 29.700 0.061 0.000 1.208 50 E HN 0.870 nan 8.360 nan 0.000 0.428 51 C N 0.536 119.924 119.300 0.147 0.000 3.318 51 C HA 0.933 5.396 4.460 0.006 0.000 0.329 51 C C -1.019 174.048 174.990 0.130 0.000 1.449 51 C CA -0.666 58.432 59.018 0.135 0.000 1.397 51 C CB 0.757 28.591 27.740 0.157 0.000 1.810 51 C HN 0.514 nan 8.230 nan 0.000 0.449 52 V N 1.401 121.390 119.914 0.125 0.000 2.891 52 V HA 0.828 4.952 4.120 0.006 0.000 0.304 52 V C -1.309 174.870 176.094 0.142 0.000 1.171 52 V CA 0.277 62.651 62.300 0.123 0.000 0.943 52 V CB 1.815 33.709 31.823 0.118 0.000 1.037 52 V HN 1.163 nan 8.190 nan 0.000 0.427 53 D N 1.419 121.904 120.400 0.141 0.000 2.913 53 D HA 0.140 4.784 4.640 0.006 0.000 0.293 53 D C -1.776 174.647 176.300 0.205 0.000 1.238 53 D CA -0.564 53.541 54.000 0.175 0.000 0.738 53 D CB 0.984 41.888 40.800 0.173 0.000 1.254 53 D HN 0.438 nan 8.370 nan 0.000 0.429 54 W N 2.990 124.315 121.300 0.042 0.000 2.322 54 W HA 0.207 4.871 4.660 0.006 0.000 0.328 54 W C 0.824 177.313 176.519 -0.050 0.000 1.395 54 W CA 0.090 57.450 57.345 0.025 0.000 1.267 54 W CB 0.102 29.591 29.460 0.049 0.000 1.259 54 W HN 0.400 nan 8.180 nan 0.000 0.560 55 L N 8.093 128.966 121.223 -0.584 0.000 2.046 55 L HA -0.131 4.213 4.340 0.006 0.000 0.208 55 L C -0.348 176.108 176.870 -0.690 0.000 1.077 55 L CA 0.958 55.363 54.840 -0.726 0.000 0.747 55 L CB -1.958 39.320 42.059 -1.301 0.000 0.896 55 L HN 0.342 nan 8.230 nan 0.000 0.432 56 P HA -0.199 nan 4.420 nan 0.000 0.215 56 P C 1.463 178.642 177.300 -0.201 0.000 1.157 56 P CA 1.941 64.794 63.100 -0.412 0.000 0.874 56 P CB 0.015 31.249 31.700 -0.777 0.000 0.790 57 A N -1.138 121.542 122.820 -0.233 0.000 1.929 57 A HA -0.113 4.210 4.320 0.006 0.000 0.216 57 A C 2.114 179.738 177.584 0.067 0.000 1.176 57 A CA 1.103 53.180 52.037 0.067 0.000 0.628 57 A CB -1.561 17.624 19.000 0.308 0.000 0.816 57 A HN 0.134 nan 8.150 nan 0.000 0.444 58 L N -0.885 120.353 121.223 0.025 0.000 2.056 58 L HA -0.132 4.212 4.340 0.006 0.000 0.207 58 L C 2.311 179.162 176.870 -0.030 0.000 1.078 58 L CA 2.696 57.529 54.840 -0.012 0.000 0.749 58 L CB -0.774 41.187 42.059 -0.163 0.000 0.901 58 L HN 0.602 nan 8.230 nan 0.000 0.433 59 H N -1.673 117.374 119.070 -0.039 0.000 2.357 59 H HA -0.106 4.454 4.556 0.006 0.000 0.301 59 H C 2.211 177.662 175.328 0.205 0.000 1.082 59 H CA 1.899 58.069 56.048 0.203 0.000 1.342 59 H CB -0.252 29.760 29.762 0.417 0.000 1.389 59 H HN 0.181 nan 8.280 nan 0.000 0.511 60 V N 0.157 120.123 119.914 0.088 0.000 2.515 60 V HA -0.110 4.013 4.120 0.006 0.000 0.250 60 V C 2.408 178.497 176.094 -0.008 0.000 1.058 60 V CA 1.819 64.122 62.300 0.005 0.000 1.064 60 V CB -0.927 30.921 31.823 0.042 0.000 0.675 60 V HN 0.705 nan 8.190 nan 0.000 0.461 61 G N -0.935 107.876 108.800 0.017 0.000 2.446 61 G HA2 -0.276 3.688 3.960 0.006 0.000 0.217 61 G HA3 -0.276 3.688 3.960 0.006 0.000 0.217 61 G C 1.443 176.285 174.900 -0.097 0.000 1.168 61 G CA 1.153 46.247 45.100 -0.010 0.000 0.771 61 G HN 0.505 nan 8.290 nan 0.000 0.551 62 F N 1.619 121.550 119.950 -0.032 0.000 2.113 62 F HA -0.037 4.494 4.527 0.006 0.000 0.297 62 F C 3.267 179.049 175.800 -0.031 0.000 1.103 62 F CA 1.897 59.892 58.000 -0.010 0.000 1.248 62 F CB -0.698 38.326 39.000 0.041 0.000 0.999 62 F HN 0.243 nan 8.300 nan 0.000 0.475 63 T N -2.453 112.141 114.554 0.067 0.000 2.857 63 T HA -0.089 4.264 4.350 0.006 0.000 0.266 63 T C 1.833 176.534 174.700 0.001 0.000 1.048 63 T CA 0.842 62.936 62.100 -0.010 0.000 1.139 63 T CB -0.110 68.673 68.868 -0.142 0.000 0.874 63 T HN -0.004 nan 8.240 nan 0.000 0.455 64 K N 0.487 120.876 120.400 -0.019 0.000 2.262 64 K HA 0.294 4.617 4.320 0.006 0.000 0.200 64 K C 2.319 178.889 176.600 -0.049 0.000 1.049 64 K CA 0.498 56.765 56.287 -0.034 0.000 0.979 64 K CB 0.068 32.538 32.500 -0.050 0.000 0.773 64 K HN 0.348 nan 8.250 nan 0.000 0.474 65 R N -0.354 120.115 120.500 -0.051 0.000 2.342 65 R HA 0.324 4.668 4.340 0.006 0.000 0.179 65 R C 2.344 178.687 176.300 0.070 0.000 0.989 65 R CA 0.118 56.154 56.100 -0.106 0.000 1.125 65 R CB 0.150 30.282 30.300 -0.281 0.000 1.211 65 R HN -0.033 nan 8.270 nan 0.000 0.568 66 I N 1.044 121.687 120.570 0.121 0.000 2.286 66 I HA -0.189 3.985 4.170 0.006 0.000 0.245 66 I C 2.231 178.548 176.117 0.334 0.000 1.104 66 I CA 1.178 62.645 61.300 0.279 0.000 1.397 66 I CB -0.092 37.915 38.000 0.010 0.000 1.072 66 I HN 0.115 nan 8.210 nan 0.000 0.417 67 I N 0.824 121.559 120.570 0.275 0.000 2.142 67 I HA -0.170 4.003 4.170 0.006 0.000 0.240 67 I C -0.317 175.895 176.117 0.158 0.000 1.078 67 I CA 1.482 62.911 61.300 0.214 0.000 1.343 67 I CB -1.728 36.372 38.000 0.166 0.000 1.046 67 I HN 0.107 nan 8.210 nan 0.000 0.405 68 P HA -0.256 nan 4.420 nan 0.000 0.218 68 P C 1.716 179.117 177.300 0.169 0.000 1.154 68 P CA 1.768 64.936 63.100 0.113 0.000 0.872 68 P CB -0.137 31.613 31.700 0.082 0.000 0.790 69 F N -0.738 119.282 119.950 0.117 0.000 2.293 69 F HA -0.014 4.516 4.527 0.006 0.000 0.297 69 F C 1.872 177.749 175.800 0.129 0.000 1.089 69 F CA 1.104 59.205 58.000 0.168 0.000 1.377 69 F CB -0.624 38.596 39.000 0.366 0.000 1.051 69 F HN -0.249 nan 8.300 nan 0.000 0.511 70 L N 0.302 121.541 121.223 0.026 0.000 2.179 70 L HA -0.007 4.337 4.340 0.006 0.000 0.208 70 L C 0.793 177.586 176.870 -0.128 0.000 1.096 70 L CA 0.031 54.796 54.840 -0.125 0.000 0.779 70 L CB -0.467 41.644 42.059 0.087 0.000 0.922 70 L HN -0.017 nan 8.230 nan 0.000 0.443 71 L N 0.638 121.828 121.223 -0.054 0.000 2.578 71 L HA -0.059 4.284 4.340 0.006 0.000 0.279 71 L C 1.412 178.230 176.870 -0.087 0.000 1.227 71 L CA 0.922 55.732 54.840 -0.050 0.000 0.900 71 L CB -0.137 41.913 42.059 -0.016 0.000 1.144 71 L HN 0.440 nan 8.230 nan 0.000 0.496 72 G N 1.772 110.530 108.800 -0.071 0.000 2.253 72 G HA2 -0.229 3.735 3.960 0.006 0.000 0.251 72 G HA3 -0.229 3.735 3.960 0.006 0.000 0.251 72 G C 0.390 175.237 174.900 -0.088 0.000 0.998 72 G CA -0.296 44.762 45.100 -0.069 0.000 0.621 72 G HN 0.474 nan 8.290 nan 0.000 0.524 73 K N 0.969 121.291 120.400 -0.130 0.000 2.202 73 K HA 0.363 4.687 4.320 0.006 0.000 0.264 73 K C 0.685 177.238 176.600 -0.079 0.000 1.010 73 K CA -0.284 55.919 56.287 -0.141 0.000 0.940 73 K CB 0.571 32.928 32.500 -0.238 0.000 0.983 73 K HN 0.502 nan 8.250 nan 0.000 0.475 74 Q N 0.723 120.488 119.800 -0.057 0.000 2.296 74 Q HA 0.123 4.466 4.340 0.006 0.000 0.263 74 Q C 0.729 176.719 176.000 -0.017 0.000 1.026 74 Q CA -0.173 55.613 55.803 -0.029 0.000 0.912 74 Q CB 0.915 29.642 28.738 -0.017 0.000 1.198 74 Q HN 0.696 nan 8.270 nan 0.000 0.407 75 A N 3.003 125.818 122.820 -0.008 0.000 2.168 75 A HA -0.026 4.298 4.320 0.006 0.000 0.215 75 A C 1.695 179.292 177.584 0.021 0.000 1.152 75 A CA 1.210 53.251 52.037 0.006 0.000 0.716 75 A CB -0.086 18.918 19.000 0.006 0.000 0.794 75 A HN 0.876 nan 8.150 nan 0.000 0.465 76 G N -1.104 107.707 108.800 0.019 0.000 2.813 76 G HA2 0.143 4.107 3.960 0.006 0.000 0.209 76 G HA3 0.143 4.107 3.960 0.006 0.000 0.209 76 G C 0.688 175.606 174.900 0.032 0.000 1.150 76 G CA 0.645 45.761 45.100 0.028 0.000 0.785 76 G HN 0.395 nan 8.290 nan 0.000 0.535 77 S N 0.396 116.112 115.700 0.026 0.000 3.266 77 S HA 0.231 4.704 4.470 0.006 0.000 0.209 77 S C 1.556 176.180 174.600 0.040 0.000 1.409 77 S CA -0.623 57.595 58.200 0.030 0.000 1.179 77 S CB 0.721 63.934 63.200 0.022 0.000 1.218 77 S HN 0.497 nan 8.310 nan 0.000 0.514 78 R N 1.540 122.069 120.500 0.049 0.000 2.080 78 R HA -0.071 4.273 4.340 0.006 0.000 0.236 78 R C 1.591 177.922 176.300 0.050 0.000 1.137 78 R CA 1.512 57.647 56.100 0.058 0.000 0.943 78 R CB -0.311 30.035 30.300 0.077 0.000 0.846 78 R HN 0.473 nan 8.270 nan 0.000 0.431 79 L N 0.006 121.257 121.223 0.046 0.000 2.056 79 L HA -0.145 4.199 4.340 0.006 0.000 0.207 79 L C 2.766 179.649 176.870 0.021 0.000 1.078 79 L CA 1.481 56.342 54.840 0.035 0.000 0.749 79 L CB -0.630 41.449 42.059 0.033 0.000 0.901 79 L HN 0.320 nan 8.230 nan 0.000 0.433 80 S N 0.387 116.103 115.700 0.026 0.000 2.348 80 S HA -0.146 4.327 4.470 0.006 0.000 0.221 80 S C 2.036 176.656 174.600 0.033 0.000 1.033 80 S CA 1.215 59.431 58.200 0.026 0.000 1.010 80 S CB -0.241 62.980 63.200 0.036 0.000 0.891 80 S HN 0.294 nan 8.310 nan 0.000 0.442 81 L N 1.004 122.264 121.223 0.062 0.000 2.027 81 L HA -0.049 4.295 4.340 0.006 0.000 0.206 81 L C 2.618 179.507 176.870 0.033 0.000 1.074 81 L CA 1.108 56.018 54.840 0.116 0.000 0.745 81 L CB -0.728 41.407 42.059 0.128 0.000 0.898 81 L HN 0.225 nan 8.230 nan 0.000 0.433 82 V N -0.104 119.815 119.914 0.009 0.000 2.332 82 V HA -0.314 3.810 4.120 0.006 0.000 0.248 82 V C 2.680 178.715 176.094 -0.097 0.000 1.055 82 V CA 1.935 64.215 62.300 -0.033 0.000 1.038 82 V CB -0.675 31.149 31.823 0.001 0.000 0.651 82 V HN 0.427 nan 8.190 nan 0.000 0.450 83 R N -0.371 120.082 120.500 -0.078 0.000 2.091 83 R HA -0.171 4.173 4.340 0.006 0.000 0.238 83 R C 2.388 178.563 176.300 -0.208 0.000 1.136 83 R CA 2.087 58.123 56.100 -0.106 0.000 0.959 83 R CB -0.419 29.843 30.300 -0.063 0.000 0.856 83 R HN 0.539 nan 8.270 nan 0.000 0.437 84 T N 0.850 115.247 114.554 -0.262 0.000 2.737 84 T HA -0.073 4.280 4.350 0.006 0.000 0.265 84 T C 1.760 175.895 174.700 -0.941 0.000 1.038 84 T CA 1.481 63.280 62.100 -0.502 0.000 1.144 84 T CB -0.088 68.520 68.868 -0.434 0.000 0.866 84 T HN 0.196 nan 8.240 nan 0.000 0.434 85 I N 1.029 121.111 120.570 -0.815 0.000 2.286 85 I HA -0.196 3.978 4.170 0.006 0.000 0.248 85 I C 2.716 178.526 176.117 -0.512 0.000 1.115 85 I CA 1.235 62.016 61.300 -0.864 0.000 1.392 85 I CB -0.478 37.274 38.000 -0.413 0.000 1.065 85 I HN 0.277 nan 8.210 nan 0.000 0.418 86 Q N 0.890 120.500 119.800 -0.318 0.000 2.197 86 Q HA -0.243 4.100 4.340 0.006 0.000 0.207 86 Q C 2.134 178.038 176.000 -0.159 0.000 0.984 86 Q CA 1.491 57.193 55.803 -0.168 0.000 0.869 86 Q CB -0.082 28.585 28.738 -0.118 0.000 0.906 86 Q HN 0.499 nan 8.270 nan 0.000 0.426 87 K N -0.470 119.766 120.400 -0.274 0.000 2.057 87 K HA -0.149 4.175 4.320 0.006 0.000 0.207 87 K C 1.748 178.332 176.600 -0.027 0.000 1.049 87 K CA 1.295 57.474 56.287 -0.180 0.000 0.931 87 K CB -0.039 32.330 32.500 -0.220 0.000 0.714 87 K HN 0.331 nan 8.250 nan 0.000 0.440 88 W N -0.173 121.076 121.300 -0.084 0.000 2.476 88 W HA 0.058 4.721 4.660 0.006 0.000 0.281 88 W C 0.653 177.147 176.519 -0.041 0.000 1.230 88 W CA 0.507 57.803 57.345 -0.081 0.000 1.287 88 W CB -0.430 28.969 29.460 -0.103 0.000 1.108 88 W HN 0.206 nan 8.180 nan 0.000 0.567 89 H N -0.006 119.099 119.070 0.058 0.000 3.288 89 H HA 0.047 4.607 4.556 0.006 0.000 0.337 89 H C 1.118 176.414 175.328 -0.054 0.000 1.363 89 H CA 0.136 56.181 56.048 -0.004 0.000 1.641 89 H CB 0.607 30.358 29.762 -0.017 0.000 2.077 89 H HN -0.030 nan 8.280 nan 0.000 0.522 90 Q N 2.627 122.534 119.800 0.178 0.000 2.187 90 Q HA -0.011 4.332 4.340 0.006 0.000 0.199 90 Q C 1.359 177.396 176.000 0.061 0.000 0.957 90 Q CA 0.271 56.114 55.803 0.066 0.000 0.857 90 Q CB 0.254 29.017 28.738 0.040 0.000 0.929 90 Q HN 0.369 nan 8.270 nan 0.000 0.453 91 R N 1.019 121.599 120.500 0.134 0.000 2.091 91 R HA -0.032 4.311 4.340 0.006 0.000 0.238 91 R C 2.279 178.536 176.300 -0.072 0.000 1.136 91 R CA 1.621 57.758 56.100 0.063 0.000 0.959 91 R CB -1.081 29.301 30.300 0.136 0.000 0.856 91 R HN 0.505 nan 8.270 nan 0.000 0.437 92 A N 0.885 123.479 122.820 -0.377 0.000 1.969 92 A HA 0.025 4.349 4.320 0.006 0.000 0.218 92 A C 2.334 179.872 177.584 -0.077 0.000 1.169 92 A CA 1.488 53.325 52.037 -0.334 0.000 0.635 92 A CB -0.450 17.977 19.000 -0.955 0.000 0.810 92 A HN 0.324 nan 8.150 nan 0.000 0.445 93 A N -0.654 122.112 122.820 -0.090 0.000 1.972 93 A HA -0.111 4.213 4.320 0.006 0.000 0.219 93 A C 2.438 180.025 177.584 0.005 0.000 1.169 93 A CA 2.108 54.119 52.037 -0.043 0.000 0.635 93 A CB -0.775 18.189 19.000 -0.060 0.000 0.810 93 A HN 0.549 nan 8.150 nan 0.000 0.446 94 S N -0.638 115.071 115.700 0.016 0.000 2.371 94 S HA 0.053 4.527 4.470 0.006 0.000 0.224 94 S C 2.161 176.770 174.600 0.016 0.000 1.029 94 S CA 1.366 59.576 58.200 0.017 0.000 0.978 94 S CB -0.409 62.807 63.200 0.028 0.000 0.833 94 S HN 0.774 nan 8.310 nan 0.000 0.466 95 A N 0.882 123.747 122.820 0.075 0.000 1.898 95 A HA 0.043 4.366 4.320 0.006 0.000 0.216 95 A C 2.295 179.937 177.584 0.096 0.000 1.181 95 A CA 1.565 53.663 52.037 0.101 0.000 0.620 95 A CB -1.025 18.093 19.000 0.197 0.000 0.819 95 A HN 0.429 nan 8.150 nan 0.000 0.442 96 V N 1.134 121.129 119.914 0.135 0.000 2.282 96 V HA -0.296 3.828 4.120 0.006 0.000 0.249 96 V C 3.065 179.195 176.094 0.060 0.000 1.057 96 V CA 2.559 64.930 62.300 0.117 0.000 1.032 96 V CB -1.038 30.866 31.823 0.135 0.000 0.645 96 V HN 0.839 nan 8.190 nan 0.000 0.447 97 S N -0.707 115.011 115.700 0.030 0.000 2.382 97 S HA -0.230 4.244 4.470 0.006 0.000 0.228 97 S C 1.978 176.565 174.600 -0.023 0.000 1.027 97 S CA 1.884 60.096 58.200 0.020 0.000 0.991 97 S CB -0.473 62.737 63.200 0.018 0.000 0.823 97 S HN 0.513 nan 8.310 nan 0.000 0.469 98 M N 1.491 121.012 119.600 -0.132 0.000 2.099 98 M HA 0.044 4.527 4.480 0.006 0.000 0.262 98 M C 2.796 179.065 176.300 -0.052 0.000 1.067 98 M CA 1.504 56.593 55.300 -0.352 0.000 1.124 98 M CB -0.730 31.570 32.600 -0.500 0.000 1.353 98 M HN 0.548 nan 8.290 nan 0.000 0.410 99 A N 0.637 123.479 122.820 0.036 0.000 1.892 99 A HA -0.186 4.137 4.320 0.006 0.000 0.218 99 A C 2.066 179.702 177.584 0.087 0.000 1.188 99 A CA 1.613 53.703 52.037 0.090 0.000 0.631 99 A CB -1.142 17.890 19.000 0.052 0.000 0.822 99 A HN 0.482 nan 8.150 nan 0.000 0.447 100 L N -0.817 120.449 121.223 0.072 0.000 2.083 100 L HA -0.164 4.180 4.340 0.006 0.000 0.209 100 L C 2.765 179.696 176.870 0.101 0.000 1.083 100 L CA 1.757 56.642 54.840 0.075 0.000 0.752 100 L CB -1.068 41.032 42.059 0.069 0.000 0.899 100 L HN 0.384 nan 8.230 nan 0.000 0.433 101 T N -0.972 113.662 114.554 0.135 0.000 2.708 101 T HA -0.238 4.116 4.350 0.006 0.000 0.266 101 T C 1.771 176.566 174.700 0.159 0.000 1.037 101 T CA 1.487 63.700 62.100 0.187 0.000 1.146 101 T CB -0.123 68.932 68.868 0.313 0.000 0.865 101 T HN 0.367 nan 8.240 nan 0.000 0.435 102 E N 0.597 120.925 120.200 0.213 0.000 2.058 102 E HA -0.133 4.221 4.350 0.006 0.000 0.194 102 E C 2.144 178.801 176.600 0.095 0.000 0.997 102 E CA 1.068 57.572 56.400 0.173 0.000 0.801 102 E CB -0.259 29.590 29.700 0.248 0.000 0.746 102 E HN 0.483 nan 8.360 nan 0.000 0.450 103 I N 0.958 121.580 120.570 0.088 0.000 2.163 103 I HA -0.318 3.855 4.170 0.006 0.000 0.243 103 I C 2.616 178.757 176.117 0.041 0.000 1.085 103 I CA 1.150 62.482 61.300 0.053 0.000 1.347 103 I CB -0.434 37.591 38.000 0.042 0.000 1.044 103 I HN 0.208 nan 8.210 nan 0.000 0.408 104 A N 0.813 123.663 122.820 0.050 0.000 1.873 104 A HA -0.277 4.046 4.320 0.006 0.000 0.218 104 A C 2.553 180.143 177.584 0.009 0.000 1.193 104 A CA 2.367 54.428 52.037 0.039 0.000 0.629 104 A CB -1.091 17.948 19.000 0.065 0.000 0.826 104 A HN 0.465 nan 8.150 nan 0.000 0.447 105 A N -0.510 122.302 122.820 -0.013 0.000 1.865 105 A HA -0.214 4.110 4.320 0.006 0.000 0.217 105 A C 2.148 179.706 177.584 -0.044 0.000 1.191 105 A CA 2.046 54.043 52.037 -0.066 0.000 0.623 105 A CB -0.536 18.385 19.000 -0.132 0.000 0.826 105 A HN 0.558 nan 8.150 nan 0.000 0.444 106 K N -0.553 119.836 120.400 -0.018 0.000 2.026 106 K HA -0.083 4.240 4.320 0.006 0.000 0.208 106 K C 2.293 178.890 176.600 -0.005 0.000 1.048 106 K CA 1.181 57.463 56.287 -0.008 0.000 0.929 106 K CB -0.349 32.160 32.500 0.014 0.000 0.713 106 K HN 0.449 nan 8.250 nan 0.000 0.439 107 A N 1.137 123.958 122.820 0.002 0.000 1.972 107 A HA -0.109 4.215 4.320 0.006 0.000 0.219 107 A C 2.168 179.751 177.584 -0.002 0.000 1.169 107 A CA 1.856 53.895 52.037 0.003 0.000 0.635 107 A CB -0.486 18.520 19.000 0.009 0.000 0.810 107 A HN 0.353 nan 8.150 nan 0.000 0.446 108 A N -1.509 121.306 122.820 -0.008 0.000 2.251 108 A HA 0.294 4.618 4.320 0.006 0.000 0.209 108 A C 0.856 178.427 177.584 -0.021 0.000 1.187 108 A CA 1.146 53.176 52.037 -0.012 0.000 0.823 108 A CB -0.319 18.672 19.000 -0.014 0.000 0.846 108 A HN 0.612 nan 8.150 nan 0.000 0.486 109 D N -1.850 118.535 120.400 -0.024 0.000 2.870 109 D HA -0.169 4.475 4.640 0.006 0.000 0.228 109 D C 0.002 176.276 176.300 -0.044 0.000 1.147 109 D CA 0.988 54.971 54.000 -0.028 0.000 0.757 109 D CB -1.997 38.791 40.800 -0.020 0.000 1.091 109 D HN 0.831 nan 8.370 nan 0.000 0.429 110 C N -1.741 117.521 119.300 -0.064 0.000 3.213 110 C HA 0.915 5.378 4.460 0.006 0.000 0.319 110 C C 0.843 175.748 174.990 -0.142 0.000 1.386 110 C CA -0.222 58.741 59.018 -0.092 0.000 1.494 110 C CB 1.261 28.945 27.740 -0.092 0.000 1.905 110 C HN 0.524 nan 8.230 nan 0.000 0.456 111 S N 0.444 116.030 115.700 -0.190 0.000 2.614 111 S HA 0.356 4.830 4.470 0.006 0.000 0.265 111 S C 0.877 175.220 174.600 -0.428 0.000 1.303 111 S CA -0.076 57.937 58.200 -0.311 0.000 1.000 111 S CB 0.871 63.869 63.200 -0.338 0.000 0.935 111 S HN 1.050 nan 8.310 nan 0.000 0.551 112 V N 0.816 120.340 119.914 -0.651 0.000 2.324 112 V HA -0.225 3.898 4.120 0.006 0.000 0.250 112 V C 2.649 178.132 176.094 -1.019 0.000 1.060 112 V CA 2.165 63.927 62.300 -0.898 0.000 1.042 112 V CB -1.157 30.006 31.823 -1.099 0.000 0.650 112 V HN 1.092 nan 8.190 nan 0.000 0.450 113 C N -0.458 118.363 119.300 -0.798 0.000 2.432 113 C HA -0.147 4.316 4.460 0.006 0.000 0.277 113 C C 2.669 177.554 174.990 -0.176 0.000 1.249 113 C CA 1.044 59.834 59.018 -0.380 0.000 1.725 113 C CB -0.954 26.642 27.740 -0.239 0.000 2.028 113 C HN 0.626 nan 8.230 nan 0.000 0.477 114 E N 0.318 120.395 120.200 -0.204 0.000 2.085 114 E HA -0.248 4.106 4.350 0.006 0.000 0.194 114 E C 1.978 178.537 176.600 -0.069 0.000 0.994 114 E CA 1.130 57.464 56.400 -0.110 0.000 0.801 114 E CB -0.304 29.326 29.700 -0.117 0.000 0.743 114 E HN 0.525 nan 8.360 nan 0.000 0.453 115 L N 0.195 121.331 121.223 -0.144 0.000 2.079 115 L HA -0.166 4.178 4.340 0.006 0.000 0.210 115 L C 1.596 178.547 176.870 0.136 0.000 1.081 115 L CA 1.498 56.302 54.840 -0.060 0.000 0.752 115 L CB -0.282 41.678 42.059 -0.165 0.000 0.896 115 L HN 0.241 nan 8.230 nan 0.000 0.433 116 W N 0.139 121.446 121.300 0.011 0.000 2.937 116 W HA 0.376 5.039 4.660 0.006 0.000 0.245 116 W C 1.638 178.171 176.519 0.023 0.000 1.306 116 W CA 0.644 58.012 57.345 0.037 0.000 1.470 116 W CB -0.856 28.644 29.460 0.067 0.000 1.132 116 W HN 0.448 nan 8.180 nan 0.000 0.675 117 G N -0.787 108.130 108.800 0.195 0.000 2.173 117 G HA2 0.232 4.195 3.960 0.006 0.000 0.142 117 G HA3 0.232 4.195 3.960 0.006 0.000 0.142 117 G C 0.453 175.367 174.900 0.023 0.000 1.019 117 G CA -0.320 44.837 45.100 0.095 0.000 0.699 117 G HN 0.781 nan 8.290 nan 0.000 0.495 118 G N -0.281 108.531 108.800 0.021 0.000 2.895 118 G HA2 0.342 4.305 3.960 0.006 0.000 0.686 118 G HA3 0.342 4.305 3.960 0.006 0.000 0.686 118 G C 0.013 174.881 174.900 -0.053 0.000 1.108 118 G CA 0.377 45.453 45.100 -0.041 0.000 0.761 118 G HN 1.723 nan 8.290 nan 0.000 0.611 119 R N 1.266 121.753 120.500 -0.022 0.000 2.641 119 R HA 0.448 4.791 4.340 0.006 0.000 0.269 119 R C 0.413 176.678 176.300 -0.059 0.000 1.074 119 R CA -0.177 55.944 56.100 0.034 0.000 1.133 119 R CB 0.619 30.970 30.300 0.086 0.000 1.029 119 R HN 0.526 nan 8.270 nan 0.000 0.488 120 Y N 0.482 120.831 120.300 0.082 0.000 2.475 120 Y HA 0.053 4.607 4.550 0.006 0.000 0.289 120 Y C 0.742 176.680 175.900 0.064 0.000 1.121 120 Y CA 0.806 58.943 58.100 0.062 0.000 1.257 120 Y CB 0.246 38.743 38.460 0.062 0.000 1.026 120 Y HN 0.611 nan 8.280 nan 0.000 0.555 121 R N -1.547 119.085 120.500 0.219 0.000 2.712 121 R HA 0.283 4.626 4.340 0.006 0.000 0.272 121 R C -0.507 175.861 176.300 0.115 0.000 1.032 121 R CA -0.648 55.544 56.100 0.154 0.000 0.874 121 R CB 0.767 31.169 30.300 0.171 0.000 1.256 121 R HN -0.021 nan 8.270 nan 0.000 0.468 122 E N 0.005 120.248 120.200 0.071 0.000 2.431 122 E HA 0.103 4.456 4.350 0.006 0.000 0.200 122 E C -0.624 175.968 176.600 -0.013 0.000 0.995 122 E CA 0.292 56.721 56.400 0.049 0.000 0.915 122 E CB 0.688 30.415 29.700 0.045 0.000 0.930 122 E HN 0.415 nan 8.360 nan 0.000 0.496 123 E N 1.183 121.346 120.200 -0.063 0.000 2.210 123 E HA 0.343 4.697 4.350 0.006 0.000 0.266 123 E C -0.716 175.826 176.600 -0.097 0.000 0.883 123 E CA -0.521 55.758 56.400 -0.201 0.000 0.761 123 E CB 2.360 31.874 29.700 -0.311 0.000 1.156 123 E HN -0.023 nan 8.360 nan 0.000 0.412 124 I N 4.055 124.567 120.570 -0.097 0.000 2.389 124 I HA 0.275 4.448 4.170 0.006 0.000 0.288 124 I C -2.318 173.769 176.117 -0.050 0.000 0.999 124 I CA -2.781 58.505 61.300 -0.024 0.000 1.129 124 I CB 1.362 39.386 38.000 0.040 0.000 1.288 124 I HN 0.186 nan 8.210 nan 0.000 0.444 125 P HA 0.204 nan 4.420 nan 0.000 0.271 125 P C -0.607 176.730 177.300 0.063 0.000 1.216 125 P CA 0.050 63.154 63.100 0.007 0.000 0.776 125 P CB 1.331 33.058 31.700 0.045 0.000 0.881 126 V N 0.873 120.828 119.914 0.068 0.000 3.078 126 V HA 0.709 4.833 4.120 0.006 0.000 0.311 126 V C -1.064 175.174 176.094 0.239 0.000 1.138 126 V CA -1.274 61.095 62.300 0.114 0.000 1.007 126 V CB 1.668 33.555 31.823 0.108 0.000 1.045 126 V HN 0.571 nan 8.190 nan 0.000 0.432 127 Y N 1.335 121.761 120.300 0.209 0.000 2.446 127 Y HA 0.939 5.493 4.550 0.006 0.000 0.338 127 Y C 0.214 176.119 175.900 0.009 0.000 1.055 127 Y CA -0.932 57.248 58.100 0.133 0.000 1.101 127 Y CB 1.496 39.963 38.460 0.012 0.000 1.221 127 Y HN 1.031 nan 8.280 nan 0.000 0.460 128 A N 2.319 125.054 122.820 -0.143 0.000 2.404 128 A HA 0.421 4.745 4.320 0.006 0.000 0.273 128 A C 0.013 177.372 177.584 -0.374 0.000 1.144 128 A CA -0.242 51.404 52.037 -0.652 0.000 0.806 128 A CB -0.174 18.103 19.000 -1.205 0.000 1.080 128 A HN 0.722 nan 8.150 nan 0.000 0.509 129 S N 2.418 117.850 115.700 -0.447 0.000 2.456 129 S HA 0.731 5.205 4.470 0.006 0.000 0.316 129 S C -0.955 173.354 174.600 -0.485 0.000 1.089 129 S CA -0.416 57.640 58.200 -0.240 0.000 1.101 129 S CB -0.140 63.024 63.200 -0.061 0.000 0.995 129 S HN 0.409 nan 8.310 nan 0.000 0.468 130 F N 2.456 122.355 119.950 -0.085 0.000 2.492 130 F HA 0.475 5.005 4.527 0.006 0.000 0.327 130 F C 0.660 176.390 175.800 -0.117 0.000 1.079 130 F CA -0.795 57.132 58.000 -0.122 0.000 0.967 130 F CB 1.645 40.584 39.000 -0.103 0.000 1.169 130 F HN 0.334 nan 8.300 nan 0.000 0.472 131 Q N 1.836 121.657 119.800 0.035 0.000 2.569 131 Q HA 0.214 4.558 4.340 0.006 0.000 0.226 131 Q C 0.607 176.649 176.000 0.071 0.000 1.136 131 Q CA -0.059 55.761 55.803 0.028 0.000 0.947 131 Q CB 1.413 30.186 28.738 0.059 0.000 1.218 131 Q HN 0.754 nan 8.270 nan 0.000 0.547 132 S N 1.345 117.030 115.700 -0.026 0.000 2.399 132 S HA -0.070 4.403 4.470 0.006 0.000 0.231 132 S C 0.366 174.939 174.600 -0.044 0.000 1.022 132 S CA 1.053 59.219 58.200 -0.057 0.000 0.983 132 S CB 0.002 63.107 63.200 -0.159 0.000 0.803 132 S HN 0.452 nan 8.310 nan 0.000 0.480 133 Y N 1.995 122.306 120.300 0.019 0.000 2.300 133 Y HA 0.494 5.047 4.550 0.006 0.000 0.328 133 Y C 0.875 176.926 175.900 0.252 0.000 1.270 133 Y CA -1.079 56.963 58.100 -0.097 0.000 1.352 133 Y CB 0.594 38.839 38.460 -0.358 0.000 1.286 133 Y HN 0.065 nan 8.280 nan 0.000 0.536 134 S N -0.735 115.240 115.700 0.458 0.000 2.596 134 S HA 0.284 4.758 4.470 0.006 0.000 0.270 134 S C -1.514 173.142 174.600 0.094 0.000 1.155 134 S CA -1.175 57.199 58.200 0.290 0.000 0.827 134 S CB 1.847 65.181 63.200 0.223 0.000 1.130 134 S HN 0.514 nan 8.310 nan 0.000 0.467 135 D N 1.425 121.609 120.400 -0.360 0.000 2.563 135 D HA 0.522 5.165 4.640 0.006 0.000 0.222 135 D C -0.733 175.528 176.300 -0.065 0.000 1.145 135 D CA 0.482 54.277 54.000 -0.342 0.000 1.001 135 D CB -0.038 40.348 40.800 -0.691 0.000 1.049 135 D HN 0.607 nan 8.370 nan 0.000 0.515 136 S N 2.502 118.261 115.700 0.100 0.000 2.543 136 S HA 0.424 4.897 4.470 0.006 0.000 0.273 136 S C -2.364 172.382 174.600 0.243 0.000 1.152 136 S CA -1.065 57.216 58.200 0.135 0.000 0.910 136 S CB 1.727 65.006 63.200 0.131 0.000 1.105 136 S HN -0.027 nan 8.310 nan 0.000 0.465 137 P HA 0.026 nan 4.420 nan 0.000 0.223 137 P C 0.365 177.747 177.300 0.137 0.000 1.151 137 P CA 0.797 64.010 63.100 0.188 0.000 0.787 137 P CB 0.119 31.882 31.700 0.106 0.000 0.788 138 Q N -0.804 119.055 119.800 0.098 0.000 2.239 138 Q HA 0.001 4.345 4.340 0.006 0.000 0.219 138 Q C 1.375 177.385 176.000 0.016 0.000 0.901 138 Q CA -0.026 55.787 55.803 0.016 0.000 0.949 138 Q CB -1.332 27.416 28.738 0.018 0.000 1.038 138 Q HN 0.605 nan 8.270 nan 0.000 0.458 139 W N -0.522 120.793 121.300 0.026 0.000 2.374 139 W HA -0.117 4.547 4.660 0.005 0.000 0.288 139 W C 0.965 177.459 176.519 -0.041 0.000 1.218 139 W CA 0.421 57.779 57.345 0.021 0.000 1.245 139 W CB -0.893 28.616 29.460 0.082 0.000 1.126 139 W HN 0.114 nan 8.180 nan 0.000 0.545 140 I N 2.519 122.491 120.570 -0.996 0.000 2.179 140 I HA -0.320 3.854 4.170 0.006 0.000 0.242 140 I C 2.940 178.852 176.117 -0.341 0.000 1.088 140 I CA 2.375 63.121 61.300 -0.923 0.000 1.357 140 I CB -0.757 36.696 38.000 -0.912 0.000 1.051 140 I HN 0.016 nan 8.210 nan 0.000 0.409 141 S N 0.940 116.500 115.700 -0.233 0.000 2.402 141 S HA -0.103 4.371 4.470 0.006 0.000 0.229 141 S C 2.102 176.670 174.600 -0.053 0.000 1.021 141 S CA 0.415 58.548 58.200 -0.112 0.000 0.974 141 S CB -0.297 62.854 63.200 -0.082 0.000 0.800 141 S HN 0.295 nan 8.310 nan 0.000 0.484 142 R N 1.821 122.310 120.500 -0.017 0.000 2.083 142 R HA 0.007 4.351 4.340 0.006 0.000 0.237 142 R C 2.763 179.077 176.300 0.023 0.000 1.137 142 R CA 1.521 57.641 56.100 0.034 0.000 0.951 142 R CB -1.864 28.495 30.300 0.098 0.000 0.851 142 R HN 0.591 nan 8.270 nan 0.000 0.434 143 S N 0.588 116.300 115.700 0.020 0.000 2.359 143 S HA -0.120 4.354 4.470 0.006 0.000 0.224 143 S C 2.129 176.682 174.600 -0.078 0.000 1.035 143 S CA 1.574 59.772 58.200 -0.003 0.000 1.018 143 S CB -0.211 63.023 63.200 0.056 0.000 0.876 143 S HN 0.106 nan 8.310 nan 0.000 0.448 144 V N 1.379 121.257 119.914 -0.061 0.000 2.287 144 V HA -0.150 3.974 4.120 0.006 0.000 0.248 144 V C 2.717 178.763 176.094 -0.080 0.000 1.053 144 V CA 2.221 64.470 62.300 -0.086 0.000 1.027 144 V CB -1.234 30.549 31.823 -0.066 0.000 0.646 144 V HN 0.504 nan 8.190 nan 0.000 0.447 145 S N 0.384 116.058 115.700 -0.044 0.000 2.359 145 S HA -0.279 4.194 4.470 0.006 0.000 0.223 145 S C 1.886 176.484 174.600 -0.004 0.000 1.039 145 S CA 2.071 60.262 58.200 -0.016 0.000 1.042 145 S CB -0.640 62.564 63.200 0.005 0.000 0.915 145 S HN 0.624 nan 8.310 nan 0.000 0.439 146 N N 0.819 119.519 118.700 0.000 0.000 2.060 146 N HA -0.110 4.634 4.740 0.006 0.000 0.195 146 N C 1.585 177.114 175.510 0.032 0.000 1.028 146 N CA 1.297 54.379 53.050 0.052 0.000 0.861 146 N CB -0.636 37.890 38.487 0.065 0.000 1.029 146 N HN 0.190 nan 8.380 nan 0.000 0.428 147 V N 0.695 120.466 119.914 -0.238 0.000 2.323 147 V HA -0.157 3.966 4.120 0.006 0.000 0.244 147 V C 1.996 178.060 176.094 -0.051 0.000 1.041 147 V CA 1.417 63.519 62.300 -0.330 0.000 1.025 147 V CB -0.490 30.993 31.823 -0.566 0.000 0.656 147 V HN 0.327 nan 8.190 nan 0.000 0.451 148 E N 0.263 120.432 120.200 -0.051 0.000 2.086 148 E HA -0.330 4.023 4.350 0.006 0.000 0.205 148 E C 2.307 178.934 176.600 0.046 0.000 1.027 148 E CA 1.738 58.136 56.400 -0.002 0.000 0.830 148 E CB -0.415 29.280 29.700 -0.009 0.000 0.751 148 E HN 0.592 nan 8.360 nan 0.000 0.456 149 A N 0.887 123.744 122.820 0.063 0.000 1.917 149 A HA -0.275 4.048 4.320 0.006 0.000 0.219 149 A C 2.058 179.721 177.584 0.132 0.000 1.182 149 A CA 1.659 53.750 52.037 0.090 0.000 0.633 149 A CB -0.375 18.684 19.000 0.097 0.000 0.819 149 A HN 0.197 nan 8.150 nan 0.000 0.448 150 Q N -0.685 119.225 119.800 0.184 0.000 2.250 150 Q HA 0.124 4.468 4.340 0.006 0.000 0.200 150 Q C 2.161 178.338 176.000 0.295 0.000 0.941 150 Q CA 0.617 56.574 55.803 0.256 0.000 0.872 150 Q CB -0.320 28.542 28.738 0.207 0.000 0.965 150 Q HN 0.721 nan 8.270 nan 0.000 0.480 151 L N 0.869 122.205 121.223 0.188 0.000 2.079 151 L HA -0.205 4.138 4.340 0.006 0.000 0.210 151 L C 2.373 179.310 176.870 0.111 0.000 1.081 151 L CA 1.281 56.207 54.840 0.144 0.000 0.752 151 L CB -0.429 41.672 42.059 0.069 0.000 0.896 151 L HN 0.176 nan 8.230 nan 0.000 0.433 152 K N 0.449 120.903 120.400 0.091 0.000 2.103 152 K HA -0.194 4.129 4.320 0.006 0.000 0.207 152 K C 1.938 178.569 176.600 0.051 0.000 1.048 152 K CA 1.297 57.619 56.287 0.058 0.000 0.930 152 K CB -0.159 32.370 32.500 0.049 0.000 0.716 152 K HN 0.322 nan 8.250 nan 0.000 0.444 153 K N -0.403 120.050 120.400 0.088 0.000 2.515 153 K HA -0.063 4.260 4.320 0.006 0.000 0.196 153 K C 1.011 177.580 176.600 -0.051 0.000 1.038 153 K CA 0.703 57.012 56.287 0.037 0.000 0.967 153 K CB 0.135 32.697 32.500 0.103 0.000 0.780 153 K HN 0.445 nan 8.250 nan 0.000 0.483 154 G N 0.860 109.661 108.800 0.002 0.000 2.159 154 G HA2 -0.242 3.721 3.960 0.006 0.000 0.227 154 G HA3 -0.242 3.721 3.960 0.006 0.000 0.227 154 G C -0.058 174.797 174.900 -0.074 0.000 0.986 154 G CA -0.595 44.473 45.100 -0.054 0.000 0.651 154 G HN 0.157 nan 8.290 nan 0.000 0.523 155 F N 1.228 121.169 119.950 -0.015 0.000 2.572 155 F HA 0.389 4.919 4.527 0.006 0.000 0.370 155 F C 1.611 177.415 175.800 0.007 0.000 1.103 155 F CA 0.811 58.808 58.000 -0.006 0.000 1.286 155 F CB 0.737 39.750 39.000 0.022 0.000 1.105 155 F HN 0.171 nan 8.300 nan 0.000 0.583 156 E N 1.032 121.342 120.200 0.184 0.000 2.476 156 E HA 0.069 4.423 4.350 0.006 0.000 0.199 156 E C -0.366 176.290 176.600 0.093 0.000 1.021 156 E CA 0.162 56.624 56.400 0.105 0.000 0.907 156 E CB 0.398 30.130 29.700 0.053 0.000 0.974 156 E HN 0.626 nan 8.360 nan 0.000 0.489 157 Q N 0.836 120.726 119.800 0.151 0.000 2.389 157 Q HA 0.589 4.933 4.340 0.006 0.000 0.277 157 Q C -0.697 175.365 176.000 0.102 0.000 1.082 157 Q CA -0.740 55.109 55.803 0.076 0.000 0.810 157 Q CB 2.875 31.657 28.738 0.073 0.000 1.374 157 Q HN 0.084 nan 8.270 nan 0.000 0.422 158 I N -2.214 118.339 120.570 -0.028 0.000 2.802 158 I HA 0.684 4.857 4.170 0.006 0.000 0.298 158 I C -1.545 174.487 176.117 -0.140 0.000 1.176 158 I CA -1.029 60.290 61.300 0.032 0.000 1.025 158 I CB 2.557 40.624 38.000 0.113 0.000 1.243 158 I HN 0.442 nan 8.210 nan 0.000 0.424 159 K N 4.920 125.320 120.400 0.000 0.000 2.323 159 K HA 0.764 5.087 4.320 0.006 0.000 0.259 159 K C -1.119 175.523 176.600 0.070 0.000 0.947 159 K CA -0.655 55.563 56.287 -0.115 0.000 0.819 159 K CB 2.023 34.455 32.500 -0.114 0.000 1.109 159 K HN 0.713 nan 8.250 nan 0.000 0.429 160 V N 0.053 119.929 119.914 -0.064 0.000 3.141 160 V HA 0.667 4.790 4.120 0.006 0.000 0.312 160 V C -1.344 174.695 176.094 -0.091 0.000 1.157 160 V CA -1.112 61.163 62.300 -0.042 0.000 1.041 160 V CB 1.909 33.656 31.823 -0.127 0.000 1.071 160 V HN 0.544 nan 8.190 nan 0.000 0.441 161 K N 2.776 123.113 120.400 -0.105 0.000 2.159 161 K HA 0.730 5.054 4.320 0.006 0.000 0.266 161 K C -0.457 176.052 176.600 -0.152 0.000 0.975 161 K CA -0.198 55.980 56.287 -0.182 0.000 0.865 161 K CB 1.639 33.939 32.500 -0.333 0.000 1.087 161 K HN 0.973 nan 8.250 nan 0.000 0.446 162 I N -3.707 116.838 120.570 -0.041 0.000 3.145 162 I HA 0.753 4.926 4.170 0.006 0.000 0.313 162 I C 0.709 176.910 176.117 0.141 0.000 1.122 162 I CA -0.704 60.683 61.300 0.145 0.000 0.987 162 I CB 2.286 40.306 38.000 0.033 0.000 1.236 162 I HN 0.611 nan 8.210 nan 0.000 0.453 163 G N 1.336 110.286 108.800 0.250 0.000 2.176 163 G HA2 -0.188 3.776 3.960 0.006 0.000 0.232 163 G HA3 -0.188 3.776 3.960 0.006 0.000 0.232 163 G C 0.741 175.661 174.900 0.032 0.000 0.986 163 G CA 0.172 45.261 45.100 -0.018 0.000 0.643 163 G HN 1.376 nan 8.290 nan 0.000 0.522 164 G N -1.221 107.623 108.800 0.074 0.000 3.044 164 G HA2 0.491 4.455 3.960 0.006 0.000 0.223 164 G HA3 0.491 4.455 3.960 0.006 0.000 0.223 164 G C 0.410 175.087 174.900 -0.371 0.000 1.123 164 G CA 1.693 46.634 45.100 -0.265 0.000 0.765 164 G HN 1.015 nan 8.290 nan 0.000 0.546 165 T N -0.445 114.023 114.554 -0.144 0.000 2.778 165 T HA 0.496 4.850 4.350 0.006 0.000 0.293 165 T C 0.247 175.031 174.700 0.140 0.000 1.144 165 T CA 0.270 62.333 62.100 -0.061 0.000 1.010 165 T CB 1.149 69.955 68.868 -0.103 0.000 1.325 165 T HN 0.311 nan 8.240 nan 0.000 0.515 166 S N 0.953 116.739 115.700 0.143 0.000 2.569 166 S HA 0.154 4.628 4.470 0.006 0.000 0.274 166 S C 1.209 175.968 174.600 0.266 0.000 1.353 166 S CA -0.332 57.985 58.200 0.194 0.000 1.023 166 S CB -0.108 63.176 63.200 0.141 0.000 0.876 166 S HN 0.619 nan 8.310 nan 0.000 0.540 167 F N 2.625 122.632 119.950 0.095 0.000 2.045 167 F HA -0.240 4.290 4.527 0.005 0.000 0.297 167 F C 2.546 178.298 175.800 -0.081 0.000 1.114 167 F CA 2.537 60.519 58.000 -0.030 0.000 1.207 167 F CB -0.593 38.300 39.000 -0.179 0.000 0.964 167 F HN 0.905 nan 8.300 nan 0.000 0.486 168 K N 0.271 120.678 120.400 0.012 0.000 2.059 168 K HA -0.325 3.999 4.320 0.006 0.000 0.212 168 K C 2.176 178.730 176.600 -0.076 0.000 1.050 168 K CA 2.219 58.452 56.287 -0.091 0.000 0.927 168 K CB -0.677 31.843 32.500 0.034 0.000 0.714 168 K HN 0.567 nan 8.250 nan 0.000 0.447 169 E N 0.106 120.344 120.200 0.064 0.000 2.072 169 E HA -0.184 4.169 4.350 0.006 0.000 0.191 169 E C 1.632 178.384 176.600 0.254 0.000 0.985 169 E CA 1.478 57.983 56.400 0.175 0.000 0.801 169 E CB 0.056 29.922 29.700 0.278 0.000 0.750 169 E HN 0.373 nan 8.360 nan 0.000 0.452 170 D N -0.060 120.507 120.400 0.279 0.000 2.144 170 D HA -0.123 4.521 4.640 0.006 0.000 0.200 170 D C 2.059 178.510 176.300 0.251 0.000 0.978 170 D CA 0.735 55.007 54.000 0.454 0.000 0.833 170 D CB -0.040 41.140 40.800 0.633 0.000 0.961 170 D HN 0.097 nan 8.370 nan 0.000 0.470 171 V N 1.226 121.002 119.914 -0.230 0.000 2.332 171 V HA -0.241 3.883 4.120 0.006 0.000 0.248 171 V C 2.564 178.532 176.094 -0.210 0.000 1.055 171 V CA 1.469 63.469 62.300 -0.500 0.000 1.038 171 V CB -0.350 30.751 31.823 -1.204 0.000 0.651 171 V HN 0.146 nan 8.190 nan 0.000 0.450 172 R N -0.954 119.471 120.500 -0.126 0.000 2.083 172 R HA -0.222 4.122 4.340 0.006 0.000 0.237 172 R C 2.379 178.665 176.300 -0.024 0.000 1.137 172 R CA 2.053 58.120 56.100 -0.055 0.000 0.951 172 R CB -0.641 29.639 30.300 -0.033 0.000 0.851 172 R HN 0.726 nan 8.270 nan 0.000 0.434 173 H N 0.205 119.220 119.070 -0.092 0.000 2.319 173 H HA -0.114 4.446 4.556 0.006 0.000 0.299 173 H C 1.875 177.133 175.328 -0.116 0.000 1.092 173 H CA 1.475 57.434 56.048 -0.148 0.000 1.302 173 H CB 0.253 30.006 29.762 -0.015 0.000 1.373 173 H HN 0.064 nan 8.280 nan 0.000 0.497 174 I N 1.475 121.899 120.570 -0.244 0.000 2.353 174 I HA -0.207 3.966 4.170 0.006 0.000 0.248 174 I C 2.016 177.911 176.117 -0.369 0.000 1.119 174 I CA 0.640 61.710 61.300 -0.383 0.000 1.417 174 I CB -1.202 36.705 38.000 -0.155 0.000 1.078 174 I HN 0.344 nan 8.210 nan 0.000 0.421 175 N N 1.695 120.268 118.700 -0.212 0.000 2.069 175 N HA -0.142 4.602 4.740 0.006 0.000 0.191 175 N C 1.986 177.241 175.510 -0.425 0.000 1.031 175 N CA 1.796 54.677 53.050 -0.282 0.000 0.852 175 N CB -0.282 38.170 38.487 -0.058 0.000 1.018 175 N HN 0.356 nan 8.380 nan 0.000 0.423 176 A N 1.345 124.066 122.820 -0.165 0.000 1.883 176 A HA -0.106 4.217 4.320 0.006 0.000 0.217 176 A C 2.420 179.912 177.584 -0.152 0.000 1.186 176 A CA 1.139 53.142 52.037 -0.056 0.000 0.624 176 A CB -0.832 18.143 19.000 -0.041 0.000 0.822 176 A HN 0.250 nan 8.150 nan 0.000 0.444 177 L N -0.895 120.163 121.223 -0.275 0.000 2.046 177 L HA -0.224 4.120 4.340 0.006 0.000 0.208 177 L C 2.857 179.539 176.870 -0.313 0.000 1.077 177 L CA 1.226 55.883 54.840 -0.306 0.000 0.747 177 L CB -0.694 41.112 42.059 -0.421 0.000 0.896 177 L HN 0.382 nan 8.230 nan 0.000 0.432 178 Q N -0.256 119.284 119.800 -0.434 0.000 2.135 178 Q HA -0.232 4.112 4.340 0.006 0.000 0.204 178 Q C 2.098 177.948 176.000 -0.250 0.000 0.981 178 Q CA 1.849 57.391 55.803 -0.435 0.000 0.856 178 Q CB -0.417 27.961 28.738 -0.599 0.000 0.902 178 Q HN 0.689 nan 8.270 nan 0.000 0.425 179 H N -0.844 118.162 119.070 -0.106 0.000 2.363 179 H HA -0.023 4.536 4.556 0.006 0.000 0.301 179 H C 2.147 177.436 175.328 -0.064 0.000 1.074 179 H CA 1.485 57.497 56.048 -0.060 0.000 1.354 179 H CB 0.273 30.010 29.762 -0.041 0.000 1.397 179 H HN 0.157 nan 8.280 nan 0.000 0.516 180 T N 0.220 114.791 114.554 0.030 0.000 2.770 180 T HA -0.088 4.266 4.350 0.006 0.000 0.263 180 T C 2.324 177.002 174.700 -0.037 0.000 1.039 180 T CA 1.028 63.120 62.100 -0.013 0.000 1.142 180 T CB -0.332 68.507 68.868 -0.049 0.000 0.868 180 T HN 0.440 nan 8.240 nan 0.000 0.435 181 A N 0.770 123.542 122.820 -0.080 0.000 1.854 181 A HA 0.491 4.814 4.320 0.006 0.000 0.214 181 A C 1.512 179.061 177.584 -0.060 0.000 1.192 181 A CA 1.230 53.217 52.037 -0.082 0.000 0.611 181 A CB -1.119 17.799 19.000 -0.135 0.000 0.832 181 A HN 0.966 nan 8.150 nan 0.000 0.442 182 G N -1.786 106.972 108.800 -0.070 0.000 2.756 182 G HA2 -0.005 3.959 3.960 0.006 0.000 0.678 182 G HA3 -0.005 3.959 3.960 0.006 0.000 0.678 182 G C 0.634 175.500 174.900 -0.057 0.000 1.349 182 G CA 0.492 45.568 45.100 -0.040 0.000 0.847 182 G HN 1.528 nan 8.290 nan 0.000 0.548 183 S N -1.205 114.480 115.700 -0.025 0.000 2.515 183 S HA 0.072 4.546 4.470 0.006 0.000 0.231 183 S C 2.357 176.948 174.600 -0.016 0.000 0.987 183 S CA 1.736 59.924 58.200 -0.020 0.000 0.936 183 S CB -0.161 63.050 63.200 0.019 0.000 0.766 183 S HN 2.273 nan 8.310 nan 0.000 0.528 184 S N 0.893 116.585 115.700 -0.012 0.000 2.561 184 S HA 0.259 4.732 4.470 0.006 0.000 0.225 184 S C 0.562 175.155 174.600 -0.012 0.000 0.977 184 S CA -0.395 57.802 58.200 -0.005 0.000 0.926 184 S CB -0.522 62.679 63.200 0.002 0.000 0.769 184 S HN 0.455 nan 8.310 nan 0.000 0.533 185 I N 3.074 123.624 120.570 -0.033 0.000 2.312 185 I HA 0.277 4.451 4.170 0.006 0.000 0.290 185 I C -0.056 176.014 176.117 -0.078 0.000 1.008 185 I CA -0.241 61.033 61.300 -0.043 0.000 1.226 185 I CB 0.677 38.644 38.000 -0.054 0.000 1.371 185 I HN 0.033 nan 8.210 nan 0.000 0.468 186 T N 7.763 122.275 114.554 -0.071 0.000 2.834 186 T HA 0.258 4.612 4.350 0.006 0.000 0.298 186 T C 0.169 174.754 174.700 -0.192 0.000 0.966 186 T CA 0.014 62.041 62.100 -0.120 0.000 1.141 186 T CB 0.450 69.260 68.868 -0.097 0.000 0.905 186 T HN 0.444 nan 8.240 nan 0.000 0.535 187 M N 4.541 123.989 119.600 -0.254 0.000 2.227 187 M HA 0.516 5.000 4.480 0.006 0.000 0.335 187 M C -1.274 174.766 176.300 -0.434 0.000 1.053 187 M CA -0.681 54.425 55.300 -0.324 0.000 0.973 187 M CB 0.726 33.126 32.600 -0.334 0.000 1.623 187 M HN 0.518 nan 8.290 nan 0.000 0.434 188 I N 5.622 125.862 120.570 -0.550 0.000 2.377 188 I HA 0.391 4.564 4.170 0.006 0.000 0.293 188 I C -0.994 174.828 176.117 -0.491 0.000 0.987 188 I CA -0.562 60.283 61.300 -0.759 0.000 1.185 188 I CB 1.496 38.725 38.000 -1.284 0.000 1.341 188 I HN 0.583 nan 8.210 nan 0.000 0.455 189 L N 5.247 126.233 121.223 -0.394 0.000 2.313 189 L HA 0.499 4.843 4.340 0.006 0.000 0.283 189 L C -0.920 175.846 176.870 -0.173 0.000 1.013 189 L CA -0.598 54.079 54.840 -0.272 0.000 0.816 189 L CB 1.564 43.447 42.059 -0.293 0.000 1.236 189 L HN 0.496 nan 8.230 nan 0.000 0.419 190 D N 2.250 122.575 120.400 -0.124 0.000 2.344 190 D HA 0.500 5.143 4.640 0.006 0.000 0.239 190 D C 0.191 176.457 176.300 -0.057 0.000 1.064 190 D CA -0.371 53.612 54.000 -0.028 0.000 0.829 190 D CB 2.304 43.115 40.800 0.019 0.000 1.129 190 D HN 0.572 nan 8.370 nan 0.000 0.506 191 A N 3.649 126.435 122.820 -0.056 0.000 2.348 191 A HA 0.176 4.499 4.320 0.006 0.000 0.224 191 A C 0.731 178.232 177.584 -0.139 0.000 1.227 191 A CA -0.156 51.776 52.037 -0.176 0.000 0.885 191 A CB -0.664 18.137 19.000 -0.332 0.000 0.933 191 A HN 0.772 nan 8.150 nan 0.000 0.506 192 N N 0.519 119.204 118.700 -0.024 0.000 2.716 192 N HA -0.258 4.486 4.740 0.006 0.000 0.250 192 N C -0.215 175.289 175.510 -0.010 0.000 1.033 192 N CA 0.892 53.942 53.050 -0.000 0.000 0.727 192 N CB -1.495 36.978 38.487 -0.024 0.000 0.950 192 N HN 0.701 nan 8.380 nan 0.000 0.541 193 Q N -3.052 116.756 119.800 0.013 0.000 2.461 193 Q HA -0.323 4.020 4.340 0.006 0.000 0.273 193 Q C 0.975 176.949 176.000 -0.042 0.000 1.163 193 Q CA 0.885 56.699 55.803 0.018 0.000 0.929 193 Q CB -1.809 26.980 28.738 0.085 0.000 1.334 193 Q HN 0.575 nan 8.270 nan 0.000 0.499 194 S N -1.096 114.506 115.700 -0.163 0.000 2.428 194 S HA -0.037 4.436 4.470 0.006 0.000 0.230 194 S C 0.346 174.947 174.600 0.001 0.000 1.014 194 S CA 0.605 58.707 58.200 -0.163 0.000 0.957 194 S CB 0.195 63.179 63.200 -0.360 0.000 0.784 194 S HN 0.419 nan 8.310 nan 0.000 0.499 195 Y N 1.981 122.310 120.300 0.048 0.000 2.519 195 Y HA 0.507 5.061 4.550 0.006 0.000 0.324 195 Y C 0.381 176.278 175.900 -0.005 0.000 1.214 195 Y CA -2.373 55.753 58.100 0.043 0.000 1.260 195 Y CB 0.404 38.912 38.460 0.081 0.000 1.311 195 Y HN 0.255 nan 8.280 nan 0.000 0.505 196 D N -0.777 119.725 120.400 0.170 0.000 2.569 196 D HA 0.493 5.136 4.640 0.006 0.000 0.266 196 D C 0.766 177.082 176.300 0.026 0.000 1.164 196 D CA -0.441 53.589 54.000 0.051 0.000 1.071 196 D CB 0.555 41.366 40.800 0.019 0.000 1.183 196 D HN 0.508 nan 8.370 nan 0.000 0.613 197 A N -0.170 122.635 122.820 -0.025 0.000 1.933 197 A HA 0.056 4.379 4.320 0.006 0.000 0.218 197 A C 2.116 179.711 177.584 0.018 0.000 1.175 197 A CA 2.432 54.456 52.037 -0.021 0.000 0.628 197 A CB -1.342 17.623 19.000 -0.058 0.000 0.814 197 A HN 0.672 nan 8.150 nan 0.000 0.444 198 A N -0.303 122.507 122.820 -0.017 0.000 1.930 198 A HA 0.218 4.541 4.320 0.006 0.000 0.217 198 A C 2.458 180.007 177.584 -0.058 0.000 1.175 198 A CA 1.901 53.926 52.037 -0.019 0.000 0.627 198 A CB -0.843 18.125 19.000 -0.053 0.000 0.815 198 A HN 0.978 nan 8.150 nan 0.000 0.443 199 A N -0.179 122.570 122.820 -0.118 0.000 1.897 199 A HA 0.256 4.580 4.320 0.006 0.000 0.215 199 A C 2.474 179.787 177.584 -0.451 0.000 1.181 199 A CA 1.761 53.612 52.037 -0.309 0.000 0.620 199 A CB -0.938 17.903 19.000 -0.264 0.000 0.821 199 A HN 0.995 nan 8.150 nan 0.000 0.443 200 A N -1.379 121.315 122.820 -0.211 0.000 1.972 200 A HA -0.053 4.271 4.320 0.006 0.000 0.219 200 A C 1.976 179.648 177.584 0.147 0.000 1.169 200 A CA 1.484 53.541 52.037 0.034 0.000 0.635 200 A CB -0.702 18.434 19.000 0.227 0.000 0.810 200 A HN 0.604 nan 8.150 nan 0.000 0.446 201 F N 0.898 120.820 119.950 -0.047 0.000 2.269 201 F HA -0.115 4.415 4.527 0.004 0.000 0.301 201 F C 1.983 177.695 175.800 -0.146 0.000 1.082 201 F CA 1.670 59.642 58.000 -0.047 0.000 1.360 201 F CB -0.136 38.825 39.000 -0.065 0.000 1.041 201 F HN 0.154 nan 8.300 nan 0.000 0.512 202 K N -1.030 119.159 120.400 -0.351 0.000 2.218 202 K HA -0.254 4.069 4.320 0.006 0.000 0.205 202 K C 1.655 177.910 176.600 -0.576 0.000 1.046 202 K CA 1.943 57.812 56.287 -0.698 0.000 0.933 202 K CB -0.537 31.153 32.500 -1.350 0.000 0.728 202 K HN 0.397 nan 8.250 nan 0.000 0.454 203 W N 1.139 122.191 121.300 -0.413 0.000 2.584 203 W HA -0.060 4.603 4.660 0.005 0.000 0.264 203 W C 2.085 178.027 176.519 -0.962 0.000 1.264 203 W CA 0.438 57.463 57.345 -0.533 0.000 1.306 203 W CB -0.087 28.879 29.460 -0.823 0.000 1.110 203 W HN 0.118 nan 8.180 nan 0.000 0.606 204 E N 1.637 121.446 120.200 -0.652 0.000 2.130 204 E HA -0.273 4.080 4.350 0.006 0.000 0.196 204 E C 2.112 178.473 176.600 -0.399 0.000 0.998 204 E CA 2.078 58.174 56.400 -0.506 0.000 0.806 204 E CB -0.223 28.958 29.700 -0.865 0.000 0.738 204 E HN 0.438 nan 8.360 nan 0.000 0.459 205 R N -1.235 118.984 120.500 -0.468 0.000 2.148 205 R HA -0.132 4.212 4.340 0.006 0.000 0.227 205 R C 1.792 177.716 176.300 -0.627 0.000 1.103 205 R CA 1.530 57.349 56.100 -0.468 0.000 0.983 205 R CB -0.712 29.297 30.300 -0.485 0.000 0.874 205 R HN 0.251 nan 8.270 nan 0.000 0.451 206 Y N -0.048 119.907 120.300 -0.575 0.000 2.314 206 Y HA 0.049 4.603 4.550 0.007 0.000 0.294 206 Y C 1.884 177.362 175.900 -0.704 0.000 1.119 206 Y CA 0.534 58.042 58.100 -0.987 0.000 1.179 206 Y CB -0.159 37.461 38.460 -1.399 0.000 1.025 206 Y HN -0.116 nan 8.280 nan 0.000 0.541 207 F N -0.460 119.427 119.950 -0.105 0.000 2.202 207 F HA -0.215 4.315 4.527 0.005 0.000 0.301 207 F C 2.536 178.347 175.800 0.018 0.000 1.082 207 F CA 1.013 59.067 58.000 0.090 0.000 1.313 207 F CB -1.377 37.705 39.000 0.137 0.000 1.024 207 F HN -0.072 nan 8.300 nan 0.000 0.495 208 S N -0.521 115.227 115.700 0.080 0.000 2.423 208 S HA -0.183 4.291 4.470 0.006 0.000 0.231 208 S C 1.806 176.405 174.600 -0.000 0.000 1.014 208 S CA 1.456 59.669 58.200 0.021 0.000 0.965 208 S CB -0.254 62.905 63.200 -0.069 0.000 0.785 208 S HN 0.678 nan 8.310 nan 0.000 0.495 209 E N -1.544 118.605 120.200 -0.085 0.000 2.473 209 E HA 0.058 4.411 4.350 0.006 0.000 0.204 209 E C -0.261 176.408 176.600 0.114 0.000 0.994 209 E CA -0.297 56.068 56.400 -0.058 0.000 0.945 209 E CB 0.041 29.631 29.700 -0.183 0.000 0.990 209 E HN 0.295 nan 8.360 nan 0.000 0.493 210 W N 2.248 123.630 121.300 0.136 0.000 2.365 210 W HA 0.273 4.937 4.660 0.006 0.000 0.316 210 W C 0.811 177.383 176.519 0.088 0.000 1.164 210 W CA -0.554 56.865 57.345 0.122 0.000 1.204 210 W CB 1.616 31.182 29.460 0.176 0.000 1.213 210 W HN 0.044 nan 8.180 nan 0.000 0.539 211 T N -2.013 112.713 114.554 0.286 0.000 3.040 211 T HA -0.073 4.281 4.350 0.006 0.000 0.250 211 T C 0.573 175.335 174.700 0.105 0.000 1.058 211 T CA 0.135 62.333 62.100 0.162 0.000 0.988 211 T CB -0.045 68.894 68.868 0.118 0.000 0.993 211 T HN 0.343 nan 8.240 nan 0.000 0.519 212 N N 1.228 119.976 118.700 0.080 0.000 2.338 212 N HA 0.161 4.905 4.740 0.006 0.000 0.251 212 N C -0.439 175.030 175.510 -0.069 0.000 1.199 212 N CA -0.563 52.479 53.050 -0.014 0.000 0.879 212 N CB -0.003 38.445 38.487 -0.065 0.000 1.159 212 N HN 0.284 nan 8.380 nan 0.000 0.514 213 I N 1.025 121.577 120.570 -0.029 0.000 2.352 213 I HA 0.270 4.444 4.170 0.006 0.000 0.290 213 I C 1.576 177.604 176.117 -0.148 0.000 1.036 213 I CA -0.242 60.984 61.300 -0.123 0.000 1.336 213 I CB 0.857 38.781 38.000 -0.126 0.000 1.407 213 I HN 0.179 nan 8.210 nan 0.000 0.497 214 G N 6.558 115.212 108.800 -0.244 0.000 2.395 214 G HA2 0.010 3.973 3.960 0.006 0.000 0.214 214 G HA3 0.010 3.973 3.960 0.006 0.000 0.214 214 G C -0.014 174.907 174.900 0.035 0.000 1.177 214 G CA 0.379 45.380 45.100 -0.164 0.000 0.794 214 G HN 0.734 nan 8.290 nan 0.000 0.532 215 W N -2.549 118.632 121.300 -0.199 0.000 2.926 215 W HA 0.651 5.314 4.660 0.005 0.000 0.361 215 W C -2.180 174.216 176.519 -0.205 0.000 1.195 215 W CA -1.579 55.650 57.345 -0.195 0.000 1.177 215 W CB 0.554 29.929 29.460 -0.141 0.000 1.453 215 W HN 0.082 nan 8.180 nan 0.000 0.571 216 L N 2.497 123.841 121.223 0.201 0.000 2.280 216 L HA 0.516 4.860 4.340 0.006 0.000 0.287 216 L C -0.296 176.785 176.870 0.352 0.000 1.023 216 L CA -0.577 54.349 54.840 0.142 0.000 0.819 216 L CB 1.214 43.326 42.059 0.087 0.000 1.212 216 L HN 0.562 nan 8.230 nan 0.000 0.420 217 E N 4.284 124.688 120.200 0.339 0.000 2.174 217 E HA 0.192 4.546 4.350 0.006 0.000 0.282 217 E C -0.556 176.210 176.600 0.276 0.000 0.992 217 E CA -0.300 56.334 56.400 0.389 0.000 0.803 217 E CB 0.559 30.530 29.700 0.452 0.000 1.090 217 E HN 0.671 nan 8.360 nan 0.000 0.396 218 E N 3.609 124.012 120.200 0.337 0.000 2.160 218 E HA -0.187 4.166 4.350 0.006 0.000 0.180 218 E C -1.823 174.918 176.600 0.234 0.000 1.452 218 E CA 0.038 56.667 56.400 0.381 0.000 0.683 218 E CB -0.397 29.520 29.700 0.361 0.000 1.072 218 E HN 0.564 nan 8.360 nan 0.000 0.332 219 P HA -0.124 nan 4.420 nan 0.000 0.219 219 P C 0.617 177.931 177.300 0.022 0.000 1.150 219 P CA 1.274 64.439 63.100 0.108 0.000 0.814 219 P CB 0.291 32.086 31.700 0.159 0.000 0.787 220 L N -1.222 119.929 121.223 -0.120 0.000 2.286 220 L HA 0.557 4.901 4.340 0.006 0.000 0.265 220 L C -2.564 174.283 176.870 -0.038 0.000 1.012 220 L CA -3.204 51.534 54.840 -0.171 0.000 0.818 220 L CB 1.028 42.798 42.059 -0.480 0.000 1.337 220 L HN -0.370 nan 8.230 nan 0.000 0.438 221 P HA 0.079 nan 4.420 nan 0.000 0.271 221 P C -0.307 177.026 177.300 0.055 0.000 1.233 221 P CA 0.088 63.242 63.100 0.090 0.000 0.789 221 P CB 0.336 32.076 31.700 0.067 0.000 0.951 222 F N -0.555 119.480 119.950 0.141 0.000 2.660 222 F HA 0.066 4.597 4.527 0.006 0.000 0.302 222 F C 1.587 177.426 175.800 0.065 0.000 1.103 222 F CA 0.407 58.474 58.000 0.112 0.000 1.340 222 F CB -0.216 38.765 39.000 -0.032 0.000 1.048 222 F HN 0.206 nan 8.300 nan 0.000 0.551 223 D N -0.204 120.286 120.400 0.151 0.000 2.264 223 D HA -0.087 4.556 4.640 0.006 0.000 0.208 223 D C 0.798 177.144 176.300 0.076 0.000 0.966 223 D CA 1.032 55.089 54.000 0.095 0.000 0.864 223 D CB 0.090 40.926 40.800 0.060 0.000 0.933 223 D HN 0.297 nan 8.370 nan 0.000 0.499 224 Q N 0.437 120.283 119.800 0.076 0.000 2.644 224 Q HA 0.183 4.527 4.340 0.006 0.000 0.245 224 Q C -1.878 174.180 176.000 0.098 0.000 1.064 224 Q CA -1.605 54.235 55.803 0.062 0.000 0.860 224 Q CB 1.829 30.585 28.738 0.030 0.000 1.145 224 Q HN 0.008 nan 8.270 nan 0.000 0.515 225 P HA -0.228 nan 4.420 nan 0.000 0.218 225 P C 1.262 178.634 177.300 0.120 0.000 1.152 225 P CA 1.374 64.551 63.100 0.130 0.000 0.857 225 P CB 0.486 32.236 31.700 0.084 0.000 0.787 226 Q N -0.771 119.073 119.800 0.074 0.000 2.224 226 Q HA -0.142 4.201 4.340 0.006 0.000 0.203 226 Q C 1.530 177.554 176.000 0.039 0.000 0.970 226 Q CA 1.233 57.068 55.803 0.052 0.000 0.865 226 Q CB -0.765 27.992 28.738 0.031 0.000 0.922 226 Q HN 0.394 nan 8.270 nan 0.000 0.445 227 D N -0.642 119.772 120.400 0.023 0.000 2.178 227 D HA -0.126 4.518 4.640 0.006 0.000 0.202 227 D C 1.676 177.936 176.300 -0.067 0.000 0.974 227 D CA 0.826 54.804 54.000 -0.037 0.000 0.841 227 D CB -0.249 40.503 40.800 -0.080 0.000 0.953 227 D HN 0.303 nan 8.370 nan 0.000 0.478 228 Y N 1.337 121.604 120.300 -0.056 0.000 2.163 228 Y HA -0.096 4.457 4.550 0.006 0.000 0.288 228 Y C 2.536 178.431 175.900 -0.009 0.000 1.136 228 Y CA 1.283 59.350 58.100 -0.054 0.000 1.147 228 Y CB -0.268 38.138 38.460 -0.090 0.000 0.987 228 Y HN -0.071 nan 8.280 nan 0.000 0.509 229 A N -0.134 122.779 122.820 0.155 0.000 1.933 229 A HA -0.248 4.075 4.320 0.006 0.000 0.218 229 A C 2.305 179.926 177.584 0.062 0.000 1.175 229 A CA 1.792 53.888 52.037 0.099 0.000 0.628 229 A CB -0.813 18.232 19.000 0.074 0.000 0.814 229 A HN 0.567 nan 8.150 nan 0.000 0.444 230 M N -0.989 118.632 119.600 0.035 0.000 2.067 230 M HA -0.149 4.335 4.480 0.006 0.000 0.260 230 M C 2.082 178.387 176.300 0.009 0.000 1.069 230 M CA 2.151 57.455 55.300 0.006 0.000 1.117 230 M CB -0.219 32.369 32.600 -0.019 0.000 1.334 230 M HN 0.394 nan 8.290 nan 0.000 0.407 231 L N 0.676 121.899 121.223 -0.000 0.000 2.083 231 L HA -0.175 4.168 4.340 0.006 0.000 0.209 231 L C 2.554 179.481 176.870 0.094 0.000 1.083 231 L CA 1.938 56.797 54.840 0.032 0.000 0.752 231 L CB -0.859 41.178 42.059 -0.037 0.000 0.899 231 L HN 0.364 nan 8.230 nan 0.000 0.433 232 R N -0.693 119.862 120.500 0.092 0.000 2.096 232 R HA -0.146 4.197 4.340 0.006 0.000 0.235 232 R C 2.329 178.691 176.300 0.104 0.000 1.127 232 R CA 1.553 57.722 56.100 0.115 0.000 0.968 232 R CB -0.386 29.986 30.300 0.120 0.000 0.861 232 R HN 0.628 nan 8.270 nan 0.000 0.440 233 S N -0.052 115.698 115.700 0.083 0.000 2.481 233 S HA -0.034 4.439 4.470 0.006 0.000 0.231 233 S C 1.604 176.257 174.600 0.088 0.000 0.996 233 S CA 0.397 58.641 58.200 0.073 0.000 0.942 233 S CB -0.089 63.141 63.200 0.049 0.000 0.768 233 S HN 0.421 nan 8.310 nan 0.000 0.520 234 R N 0.066 120.634 120.500 0.114 0.000 2.265 234 R HA 0.398 4.741 4.340 0.006 0.000 0.194 234 R C 0.180 176.670 176.300 0.317 0.000 0.931 234 R CA 0.037 56.243 56.100 0.177 0.000 1.032 234 R CB -0.063 30.303 30.300 0.111 0.000 0.980 234 R HN 0.395 nan 8.270 nan 0.000 0.497 235 L N 0.355 121.741 121.223 0.272 0.000 2.360 235 L HA 0.211 4.554 4.340 0.006 0.000 0.271 235 L C 0.897 177.894 176.870 0.212 0.000 1.057 235 L CA -0.214 54.803 54.840 0.295 0.000 0.803 235 L CB 1.902 44.134 42.059 0.288 0.000 1.207 235 L HN -0.067 nan 8.230 nan 0.000 0.445 236 S N 0.766 116.600 115.700 0.224 0.000 2.605 236 S HA 0.128 4.601 4.470 0.006 0.000 0.217 236 S C -0.052 174.595 174.600 0.077 0.000 0.958 236 S CA -0.278 58.013 58.200 0.152 0.000 0.919 236 S CB -0.091 63.212 63.200 0.171 0.000 0.780 236 S HN 0.444 nan 8.310 nan 0.000 0.507 237 V N -1.319 118.598 119.914 0.005 0.000 2.962 237 V HA 0.703 4.826 4.120 0.006 0.000 0.313 237 V C -3.149 172.933 176.094 -0.020 0.000 1.099 237 V CA -2.975 59.272 62.300 -0.088 0.000 0.971 237 V CB 1.286 32.869 31.823 -0.400 0.000 1.028 237 V HN -0.195 nan 8.190 nan 0.000 0.430 238 P HA 0.254 nan 4.420 nan 0.000 0.268 238 P C -0.671 176.677 177.300 0.080 0.000 1.208 238 P CA 0.042 63.166 63.100 0.040 0.000 0.777 238 P CB 0.602 32.320 31.700 0.030 0.000 0.875 239 V N 1.577 121.528 119.914 0.061 0.000 2.417 239 V HA 0.653 4.777 4.120 0.006 0.000 0.291 239 V C 0.339 176.426 176.094 -0.011 0.000 1.024 239 V CA -0.538 61.830 62.300 0.113 0.000 0.861 239 V CB 1.214 33.154 31.823 0.196 0.000 0.985 239 V HN 0.765 nan 8.190 nan 0.000 0.436 240 A N 3.342 126.135 122.820 -0.044 0.000 2.354 240 A HA 1.075 5.399 4.320 0.006 0.000 0.321 240 A C 0.139 177.746 177.584 0.039 0.000 1.125 240 A CA -0.015 51.875 52.037 -0.245 0.000 0.799 240 A CB 2.010 20.459 19.000 -0.918 0.000 1.293 240 A HN 1.502 nan 8.150 nan 0.000 0.452 241 G N -1.914 106.890 108.800 0.005 0.000 2.320 241 G HA2 0.588 4.551 3.960 0.006 0.000 0.296 241 G HA3 0.588 4.551 3.960 0.006 0.000 0.296 241 G C 0.228 175.103 174.900 -0.042 0.000 1.306 241 G CA 0.681 45.852 45.100 0.119 0.000 0.836 241 G HN 2.346 nan 8.290 nan 0.000 0.517 242 G N -0.891 107.753 108.800 -0.260 0.000 2.145 242 G HA2 -0.098 3.866 3.960 0.006 0.000 0.145 242 G HA3 -0.098 3.866 3.960 0.006 0.000 0.145 242 G C 0.851 175.645 174.900 -0.178 0.000 1.017 242 G CA 1.248 46.141 45.100 -0.344 0.000 0.682 242 G HN 1.490 nan 8.290 nan 0.000 0.504 243 E N -0.096 119.980 120.200 -0.206 0.000 2.204 243 E HA -0.089 4.264 4.350 0.006 0.000 0.195 243 E C 1.461 178.054 176.600 -0.012 0.000 0.990 243 E CA 1.062 57.332 56.400 -0.217 0.000 0.821 243 E CB -0.174 29.113 29.700 -0.688 0.000 0.750 243 E HN 0.365 nan 8.360 nan 0.000 0.477 244 N N 0.242 118.880 118.700 -0.102 0.000 2.270 244 N HA 0.083 4.827 4.740 0.006 0.000 0.198 244 N C -0.054 175.361 175.510 -0.158 0.000 1.117 244 N CA 0.251 53.262 53.050 -0.066 0.000 0.845 244 N CB 0.255 38.671 38.487 -0.118 0.000 0.980 244 N HN 0.218 nan 8.380 nan 0.000 0.486 245 M N 0.387 119.827 119.600 -0.266 0.000 2.243 245 M HA 0.105 4.588 4.480 0.006 0.000 0.341 245 M C 1.243 177.422 176.300 -0.202 0.000 1.130 245 M CA 0.309 55.359 55.300 -0.416 0.000 1.162 245 M CB 0.736 32.731 32.600 -1.008 0.000 1.497 245 M HN -0.151 nan 8.290 nan 0.000 0.456 246 K N 0.457 120.751 120.400 -0.176 0.000 2.379 246 K HA 0.325 4.649 4.320 0.006 0.000 0.194 246 K C 0.786 177.378 176.600 -0.013 0.000 1.031 246 K CA 0.134 56.386 56.287 -0.058 0.000 1.037 246 K CB 0.621 33.083 32.500 -0.063 0.000 0.824 246 K HN 0.939 nan 8.250 nan 0.000 0.516 247 G N -0.298 108.472 108.800 -0.050 0.000 2.322 247 G HA2 0.039 4.003 3.960 0.006 0.000 0.295 247 G HA3 0.039 4.003 3.960 0.006 0.000 0.295 247 G C -2.742 172.207 174.900 0.082 0.000 1.369 247 G CA -0.960 44.169 45.100 0.050 0.000 0.821 247 G HN -0.348 nan 8.290 nan 0.000 0.536 248 P HA -0.039 nan 4.420 nan 0.000 0.217 248 P C 2.104 179.470 177.300 0.109 0.000 1.148 248 P CA 2.407 65.613 63.100 0.176 0.000 0.828 248 P CB 0.176 31.941 31.700 0.108 0.000 0.783 249 A N -0.360 122.485 122.820 0.041 0.000 1.972 249 A HA -0.250 4.074 4.320 0.006 0.000 0.219 249 A C 2.140 179.703 177.584 -0.034 0.000 1.169 249 A CA 1.512 53.556 52.037 0.013 0.000 0.635 249 A CB -1.097 17.902 19.000 -0.001 0.000 0.810 249 A HN 0.247 nan 8.150 nan 0.000 0.446 250 Q N -2.000 117.732 119.800 -0.114 0.000 2.245 250 Q HA -0.068 4.276 4.340 0.006 0.000 0.201 250 Q C 1.564 177.401 176.000 -0.271 0.000 0.955 250 Q CA 1.099 56.773 55.803 -0.215 0.000 0.870 250 Q CB -0.200 28.343 28.738 -0.325 0.000 0.945 250 Q HN 0.879 nan 8.270 nan 0.000 0.461 251 Y N -0.222 120.000 120.300 -0.131 0.000 2.439 251 Y HA -0.167 4.386 4.550 0.006 0.000 0.292 251 Y C 2.249 178.012 175.900 -0.229 0.000 1.130 251 Y CA 0.253 58.240 58.100 -0.188 0.000 1.254 251 Y CB 0.202 38.548 38.460 -0.190 0.000 1.000 251 Y HN -0.084 nan 8.280 nan 0.000 0.554 252 V N 1.573 121.483 119.914 -0.006 0.000 2.261 252 V HA -0.239 3.885 4.120 0.006 0.000 0.246 252 V C -0.327 175.709 176.094 -0.097 0.000 1.047 252 V CA 2.144 64.416 62.300 -0.047 0.000 1.015 252 V CB -1.632 30.249 31.823 0.096 0.000 0.642 252 V HN 0.300 nan 8.190 nan 0.000 0.446 253 P HA -0.129 nan 4.420 nan 0.000 0.218 253 P C 1.876 179.145 177.300 -0.053 0.000 1.149 253 P CA 1.459 64.543 63.100 -0.026 0.000 0.817 253 P CB -0.061 31.632 31.700 -0.011 0.000 0.785 254 L N -1.101 120.075 121.223 -0.079 0.000 2.046 254 L HA -0.121 4.223 4.340 0.006 0.000 0.208 254 L C 2.801 179.580 176.870 -0.151 0.000 1.077 254 L CA 1.325 56.122 54.840 -0.072 0.000 0.747 254 L CB -1.051 40.979 42.059 -0.048 0.000 0.896 254 L HN -0.062 nan 8.230 nan 0.000 0.432 255 L N -1.010 120.004 121.223 -0.348 0.000 2.072 255 L HA -0.103 4.241 4.340 0.006 0.000 0.205 255 L C 2.709 179.340 176.870 -0.398 0.000 1.079 255 L CA 0.824 55.276 54.840 -0.646 0.000 0.752 255 L CB -0.503 40.579 42.059 -1.628 0.000 0.906 255 L HN 0.171 nan 8.230 nan 0.000 0.436 256 S N -0.492 115.080 115.700 -0.214 0.000 2.399 256 S HA -0.203 4.271 4.470 0.006 0.000 0.231 256 S C 1.681 176.326 174.600 0.074 0.000 1.022 256 S CA 1.214 59.494 58.200 0.133 0.000 0.983 256 S CB -0.148 63.142 63.200 0.150 0.000 0.803 256 S HN 0.453 nan 8.310 nan 0.000 0.480 257 Q N 0.008 119.817 119.800 0.015 0.000 2.246 257 Q HA 0.262 4.606 4.340 0.006 0.000 0.202 257 Q C -0.444 175.577 176.000 0.035 0.000 0.883 257 Q CA -0.225 55.598 55.803 0.033 0.000 0.952 257 Q CB 0.199 28.956 28.738 0.032 0.000 1.078 257 Q HN 0.318 nan 8.270 nan 0.000 0.493 258 R N -1.316 119.197 120.500 0.023 0.000 3.322 258 R HA -0.243 4.101 4.340 0.006 0.000 0.253 258 R C 0.322 176.644 176.300 0.036 0.000 0.987 258 R CA 0.333 56.450 56.100 0.029 0.000 0.666 258 R CB -2.830 27.501 30.300 0.053 0.000 1.072 258 R HN 0.393 nan 8.270 nan 0.000 0.447 259 C N -0.386 118.929 119.300 0.025 0.000 2.485 259 C HA 0.171 4.635 4.460 0.006 0.000 0.277 259 C C 1.168 176.209 174.990 0.085 0.000 1.376 259 C CA 0.284 59.347 59.018 0.077 0.000 1.759 259 C CB -0.180 27.590 27.740 0.049 0.000 1.970 259 C HN 0.409 nan 8.230 nan 0.000 0.509 260 L N 0.492 121.720 121.223 0.009 0.000 2.401 260 L HA 0.341 4.685 4.340 0.006 0.000 0.266 260 L C 0.108 176.939 176.870 -0.064 0.000 0.991 260 L CA -0.348 54.480 54.840 -0.020 0.000 0.818 260 L CB 1.756 43.771 42.059 -0.073 0.000 1.321 260 L HN 0.037 nan 8.230 nan 0.000 0.413 261 D N 1.961 122.310 120.400 -0.086 0.000 2.213 261 D HA 0.162 4.805 4.640 0.006 0.000 0.205 261 D C 0.187 176.337 176.300 -0.250 0.000 0.961 261 D CA 1.449 55.366 54.000 -0.139 0.000 0.853 261 D CB 0.928 41.652 40.800 -0.127 0.000 0.967 261 D HN 0.256 nan 8.370 nan 0.000 0.496 262 I N 1.553 121.933 120.570 -0.317 0.000 2.534 262 I HA 0.241 4.414 4.170 0.006 0.000 0.288 262 I C -0.110 175.785 176.117 -0.369 0.000 1.077 262 I CA -0.880 60.152 61.300 -0.446 0.000 1.051 262 I CB 2.566 40.106 38.000 -0.765 0.000 1.234 262 I HN -0.170 nan 8.210 nan 0.000 0.425 263 I N 2.416 122.768 120.570 -0.363 0.000 2.664 263 I HA 0.527 4.701 4.170 0.006 0.000 0.308 263 I C -0.537 175.407 176.117 -0.288 0.000 0.984 263 I CA -0.310 60.777 61.300 -0.354 0.000 1.213 263 I CB 1.395 39.009 38.000 -0.643 0.000 1.379 263 I HN 0.630 nan 8.210 nan 0.000 0.501 264 Q N 4.166 123.880 119.800 -0.144 0.000 3.048 264 Q HA 0.369 4.713 4.340 0.006 0.000 0.337 264 Q C -2.547 173.525 176.000 0.121 0.000 0.845 264 Q CA -1.736 54.080 55.803 0.021 0.000 0.942 264 Q CB 1.244 30.058 28.738 0.127 0.000 1.454 264 Q HN 0.537 nan 8.270 nan 0.000 0.392 265 P HA -0.010 nan 4.420 nan 0.000 0.272 265 P C -0.629 176.916 177.300 0.408 0.000 1.223 265 P CA 0.090 63.343 63.100 0.255 0.000 0.784 265 P CB 1.083 32.833 31.700 0.083 0.000 0.923 266 D N 1.418 122.007 120.400 0.314 0.000 2.391 266 D HA 0.097 4.740 4.640 0.006 0.000 0.245 266 D C 1.234 177.583 176.300 0.082 0.000 1.069 266 D CA -0.828 53.253 54.000 0.136 0.000 0.831 266 D CB 1.727 42.381 40.800 -0.243 0.000 1.204 266 D HN -0.094 nan 8.370 nan 0.000 0.503 267 V N 4.225 123.993 119.914 -0.242 0.000 2.324 267 V HA -0.252 3.871 4.120 0.006 0.000 0.250 267 V C 2.281 178.326 176.094 -0.083 0.000 1.060 267 V CA 1.644 63.704 62.300 -0.400 0.000 1.042 267 V CB -0.427 31.018 31.823 -0.630 0.000 0.650 267 V HN 0.704 nan 8.190 nan 0.000 0.450 268 M N -1.503 118.065 119.600 -0.054 0.000 2.595 268 M HA 0.006 4.489 4.480 0.006 0.000 0.248 268 M C 1.694 178.155 176.300 0.268 0.000 1.119 268 M CA 1.051 56.391 55.300 0.067 0.000 1.079 268 M CB -0.274 32.357 32.600 0.051 0.000 1.472 268 M HN 0.523 nan 8.290 nan 0.000 0.501 269 H N -0.915 118.188 119.070 0.056 0.000 2.595 269 H HA 0.130 4.690 4.556 0.006 0.000 0.265 269 H C 0.942 176.301 175.328 0.052 0.000 0.953 269 H CA -0.261 55.818 56.048 0.052 0.000 1.197 269 H CB 0.729 30.517 29.762 0.043 0.000 1.438 269 H HN 0.212 nan 8.280 nan 0.000 0.531 270 V N -0.545 119.495 119.914 0.210 0.000 3.234 270 V HA 0.205 4.329 4.120 0.006 0.000 0.317 270 V C 0.455 176.614 176.094 0.108 0.000 1.081 270 V CA -1.104 61.292 62.300 0.159 0.000 1.037 270 V CB 1.476 33.438 31.823 0.232 0.000 1.148 270 V HN 0.160 nan 8.190 nan 0.000 0.453 271 N N 2.251 121.000 118.700 0.081 0.000 3.254 271 N HA 0.450 5.194 4.740 0.006 0.000 0.308 271 N C 0.432 175.971 175.510 0.049 0.000 1.281 271 N CA 1.130 54.207 53.050 0.045 0.000 1.212 271 N CB -0.044 38.456 38.487 0.021 0.000 1.478 271 N HN 1.407 nan 8.380 nan 0.000 0.548 272 G N 0.171 109.004 108.800 0.055 0.000 2.587 272 G HA2 -0.214 3.750 3.960 0.006 0.000 0.686 272 G HA3 -0.214 3.750 3.960 0.006 0.000 0.686 272 G C 0.472 175.418 174.900 0.078 0.000 1.236 272 G CA -0.727 44.400 45.100 0.045 0.000 0.820 272 G HN 0.231 nan 8.290 nan 0.000 0.645 273 I N 0.174 120.779 120.570 0.058 0.000 2.546 273 I HA 0.064 4.237 4.170 0.006 0.000 0.255 273 I C 1.980 178.166 176.117 0.115 0.000 1.163 273 I CA 2.065 63.433 61.300 0.113 0.000 1.457 273 I CB -0.186 37.899 38.000 0.141 0.000 1.092 273 I HN 0.559 nan 8.210 nan 0.000 0.434 274 D N 0.739 121.181 120.400 0.069 0.000 2.097 274 D HA -0.184 4.459 4.640 0.006 0.000 0.195 274 D C 1.929 178.238 176.300 0.015 0.000 0.989 274 D CA 1.390 55.391 54.000 0.001 0.000 0.827 274 D CB -0.207 40.605 40.800 0.020 0.000 0.966 274 D HN 0.517 nan 8.370 nan 0.000 0.456 275 E N 0.049 120.285 120.200 0.060 0.000 2.110 275 E HA -0.151 4.203 4.350 0.006 0.000 0.193 275 E C 2.029 178.692 176.600 0.105 0.000 0.988 275 E CA 0.326 56.768 56.400 0.069 0.000 0.804 275 E CB -0.244 29.501 29.700 0.075 0.000 0.745 275 E HN 0.252 nan 8.360 nan 0.000 0.458 276 F N 2.293 122.241 119.950 -0.003 0.000 2.069 276 F HA -0.181 4.350 4.527 0.006 0.000 0.298 276 F C 2.352 178.124 175.800 -0.045 0.000 1.113 276 F CA 1.578 59.579 58.000 0.001 0.000 1.214 276 F CB -0.038 38.975 39.000 0.022 0.000 0.978 276 F HN -0.205 nan 8.300 nan 0.000 0.474 277 R N 0.185 120.712 120.500 0.044 0.000 2.117 277 R HA -0.192 4.151 4.340 0.006 0.000 0.243 277 R C 1.792 177.973 176.300 -0.199 0.000 1.143 277 R CA 1.669 57.665 56.100 -0.173 0.000 0.968 277 R CB -0.702 29.418 30.300 -0.300 0.000 0.863 277 R HN 0.345 nan 8.270 nan 0.000 0.444 278 D N 0.067 120.396 120.400 -0.118 0.000 2.144 278 D HA -0.120 4.523 4.640 0.006 0.000 0.199 278 D C 1.890 178.127 176.300 -0.105 0.000 0.984 278 D CA 0.857 54.815 54.000 -0.070 0.000 0.834 278 D CB -0.345 40.451 40.800 -0.006 0.000 0.955 278 D HN 0.219 nan 8.370 nan 0.000 0.465 279 C N 0.360 119.558 119.300 -0.171 0.000 2.413 279 C HA -0.110 4.353 4.460 0.006 0.000 0.276 279 C C 2.855 177.622 174.990 -0.370 0.000 1.236 279 C CA 0.364 59.225 59.018 -0.263 0.000 1.735 279 C CB -1.090 26.459 27.740 -0.319 0.000 2.031 279 C HN 0.367 nan 8.230 nan 0.000 0.474 280 L N 0.052 121.011 121.223 -0.440 0.000 2.046 280 L HA -0.192 4.151 4.340 0.006 0.000 0.208 280 L C 2.896 179.591 176.870 -0.293 0.000 1.077 280 L CA 1.343 55.953 54.840 -0.383 0.000 0.747 280 L CB -0.891 40.943 42.059 -0.376 0.000 0.896 280 L HN 0.372 nan 8.230 nan 0.000 0.432 281 Q N -0.120 119.518 119.800 -0.271 0.000 2.046 281 Q HA -0.188 4.156 4.340 0.006 0.000 0.200 281 Q C 2.312 178.091 176.000 -0.369 0.000 0.975 281 Q CA 1.317 56.896 55.803 -0.374 0.000 0.836 281 Q CB -0.588 27.990 28.738 -0.267 0.000 0.896 281 Q HN 0.349 nan 8.270 nan 0.000 0.428 282 L N 0.929 122.099 121.223 -0.089 0.000 2.034 282 L HA -0.264 4.080 4.340 0.006 0.000 0.217 282 L C 2.186 179.126 176.870 0.117 0.000 1.077 282 L CA 2.396 57.308 54.840 0.120 0.000 0.769 282 L CB -0.807 41.313 42.059 0.102 0.000 0.890 282 L HN 0.190 nan 8.230 nan 0.000 0.435 283 A N -0.915 121.855 122.820 -0.083 0.000 1.877 283 A HA -0.204 4.119 4.320 0.006 0.000 0.216 283 A C 2.331 179.889 177.584 -0.044 0.000 1.186 283 A CA 1.626 53.608 52.037 -0.092 0.000 0.620 283 A CB -0.556 18.304 19.000 -0.235 0.000 0.822 283 A HN 0.452 nan 8.150 nan 0.000 0.443 284 R N -1.229 119.174 120.500 -0.163 0.000 2.103 284 R HA -0.192 4.152 4.340 0.006 0.000 0.242 284 R C 1.919 178.162 176.300 -0.095 0.000 1.142 284 R CA 1.872 57.861 56.100 -0.185 0.000 0.960 284 R CB -0.915 29.183 30.300 -0.337 0.000 0.858 284 R HN 0.699 nan 8.270 nan 0.000 0.439 285 Y N -0.832 119.477 120.300 0.014 0.000 2.373 285 Y HA -0.069 4.484 4.550 0.006 0.000 0.293 285 Y C 1.982 177.827 175.900 -0.092 0.000 1.129 285 Y CA 0.338 58.412 58.100 -0.044 0.000 1.226 285 Y CB -0.594 37.817 38.460 -0.081 0.000 1.000 285 Y HN -0.050 nan 8.280 nan 0.000 0.549 286 F N -0.421 119.586 119.950 0.095 0.000 2.811 286 F HA 0.221 4.752 4.527 0.005 0.000 0.301 286 F C 1.897 177.711 175.800 0.024 0.000 1.151 286 F CA 0.848 58.875 58.000 0.044 0.000 1.412 286 F CB -0.224 38.782 39.000 0.010 0.000 1.113 286 F HN 0.136 nan 8.300 nan 0.000 0.579 287 G N 1.079 109.976 108.800 0.161 0.000 2.176 287 G HA2 -0.213 3.751 3.960 0.006 0.000 0.252 287 G HA3 -0.213 3.751 3.960 0.006 0.000 0.252 287 G C 0.001 174.947 174.900 0.077 0.000 1.024 287 G CA 0.277 45.444 45.100 0.111 0.000 0.755 287 G HN 0.539 nan 8.290 nan 0.000 0.507 288 V N -3.656 116.282 119.914 0.040 0.000 2.919 288 V HA 0.876 4.999 4.120 0.006 0.000 0.316 288 V C 0.668 176.672 176.094 -0.150 0.000 1.077 288 V CA -1.744 60.518 62.300 -0.063 0.000 0.977 288 V CB 1.534 33.303 31.823 -0.090 0.000 1.039 288 V HN 0.352 nan 8.190 nan 0.000 0.441 289 R N 1.376 121.714 120.500 -0.270 0.000 2.637 289 R HA 0.737 5.080 4.340 0.006 0.000 0.269 289 R C -0.189 175.907 176.300 -0.340 0.000 1.089 289 R CA 0.205 56.082 56.100 -0.370 0.000 1.177 289 R CB 1.260 31.206 30.300 -0.590 0.000 1.091 289 R HN 1.133 nan 8.270 nan 0.000 0.540 290 A N 0.787 123.420 122.820 -0.312 0.000 2.414 290 A HA 0.350 4.673 4.320 0.006 0.000 0.286 290 A C -1.028 176.436 177.584 -0.200 0.000 1.073 290 A CA -0.467 51.396 52.037 -0.289 0.000 0.727 290 A CB 1.693 20.517 19.000 -0.293 0.000 1.215 290 A HN 0.497 nan 8.150 nan 0.000 0.430 291 S N 2.491 118.087 115.700 -0.173 0.000 2.707 291 S HA 0.643 5.116 4.470 0.006 0.000 0.312 291 S C 0.145 174.805 174.600 0.101 0.000 1.116 291 S CA 0.138 58.334 58.200 -0.008 0.000 1.078 291 S CB 0.711 63.905 63.200 -0.010 0.000 0.997 291 S HN 1.974 nan 8.310 nan 0.000 0.477 292 A N 4.774 127.692 122.820 0.164 0.000 2.511 292 A HA 0.273 4.597 4.320 0.006 0.000 0.242 292 A C 0.233 177.951 177.584 0.224 0.000 1.069 292 A CA 0.086 52.285 52.037 0.270 0.000 0.763 292 A CB -0.013 19.247 19.000 0.433 0.000 1.001 292 A HN 0.945 nan 8.150 nan 0.000 0.498 293 H N 1.132 120.296 119.070 0.155 0.000 2.487 293 H HA 0.558 5.117 4.556 0.006 0.000 0.333 293 H C -0.145 175.193 175.328 0.016 0.000 1.114 293 H CA 0.633 56.746 56.048 0.108 0.000 1.310 293 H CB 1.572 31.387 29.762 0.089 0.000 1.462 293 H HN 0.752 nan 8.280 nan 0.000 0.516 294 A N 5.614 128.377 122.820 -0.094 0.000 3.411 294 A HA 0.011 4.334 4.320 0.006 0.000 0.238 294 A C 0.049 177.564 177.584 -0.115 0.000 1.140 294 A CA -0.570 51.404 52.037 -0.105 0.000 0.980 294 A CB -0.919 17.966 19.000 -0.191 0.000 1.371 294 A HN 0.857 nan 8.150 nan 0.000 0.700 295 Y N 1.226 121.465 120.300 -0.102 0.000 2.070 295 Y HA -0.116 4.437 4.550 0.006 0.000 0.279 295 Y C 0.516 176.363 175.900 -0.089 0.000 1.134 295 Y CA 1.862 59.916 58.100 -0.078 0.000 1.113 295 Y CB 0.150 38.645 38.460 0.060 0.000 0.981 295 Y HN 0.452 nan 8.280 nan 0.000 0.487 296 D N 0.194 120.437 120.400 -0.262 0.000 2.253 296 D HA 0.459 5.103 4.640 0.006 0.000 0.249 296 D C -0.321 175.854 176.300 -0.207 0.000 1.049 296 D CA 1.017 54.837 54.000 -0.300 0.000 0.929 296 D CB 1.444 42.150 40.800 -0.156 0.000 1.176 296 D HN 0.572 nan 8.370 nan 0.000 0.437 297 G N -0.609 108.062 108.800 -0.214 0.000 2.462 297 G HA2 0.187 4.150 3.960 0.006 0.000 0.424 297 G HA3 0.187 4.150 3.960 0.006 0.000 0.424 297 G C -0.245 174.506 174.900 -0.249 0.000 1.573 297 G CA 0.116 45.098 45.100 -0.197 0.000 0.913 297 G HN 0.428 nan 8.290 nan 0.000 0.672 298 S N 0.819 116.407 115.700 -0.187 0.000 4.403 298 S HA 0.215 4.689 4.470 0.006 0.000 0.183 298 S C 1.938 176.458 174.600 -0.133 0.000 1.070 298 S CA 1.170 59.254 58.200 -0.193 0.000 1.145 298 S CB -0.643 62.476 63.200 -0.135 0.000 1.585 298 S HN 1.538 nan 8.310 nan 0.000 0.634 299 L N 3.139 124.316 121.223 -0.076 0.000 2.042 299 L HA 0.037 4.380 4.340 0.006 0.000 0.210 299 L C 2.346 179.280 176.870 0.107 0.000 1.076 299 L CA 3.131 57.977 54.840 0.010 0.000 0.749 299 L CB -1.124 40.968 42.059 0.056 0.000 0.893 299 L HN 0.619 nan 8.230 nan 0.000 0.432 300 S N -0.926 114.802 115.700 0.046 0.000 2.402 300 S HA -0.226 4.247 4.470 0.006 0.000 0.229 300 S C 2.189 176.768 174.600 -0.034 0.000 1.021 300 S CA 0.908 59.134 58.200 0.044 0.000 0.974 300 S CB -0.725 62.443 63.200 -0.054 0.000 0.800 300 S HN 0.571 nan 8.310 nan 0.000 0.484 301 R N 0.517 120.947 120.500 -0.117 0.000 2.105 301 R HA -0.057 4.287 4.340 0.006 0.000 0.239 301 R C 2.284 178.496 176.300 -0.146 0.000 1.135 301 R CA 1.354 57.356 56.100 -0.162 0.000 0.967 301 R CB -0.496 29.628 30.300 -0.293 0.000 0.861 301 R HN 0.453 nan 8.270 nan 0.000 0.442 302 L N 0.148 121.253 121.223 -0.196 0.000 2.046 302 L HA -0.172 4.172 4.340 0.006 0.000 0.208 302 L C 1.595 178.080 176.870 -0.641 0.000 1.077 302 L CA 1.777 56.349 54.840 -0.447 0.000 0.747 302 L CB -0.772 41.014 42.059 -0.456 0.000 0.896 302 L HN 0.182 nan 8.230 nan 0.000 0.432 303 Y N -0.352 119.807 120.300 -0.235 0.000 2.224 303 Y HA -0.162 4.392 4.550 0.006 0.000 0.289 303 Y C 2.541 178.487 175.900 0.077 0.000 1.146 303 Y CA 1.521 59.642 58.100 0.035 0.000 1.182 303 Y CB -0.782 37.750 38.460 0.120 0.000 0.983 303 Y HN 0.312 nan 8.280 nan 0.000 0.524 304 A N -0.176 122.674 122.820 0.051 0.000 1.972 304 A HA -0.134 4.190 4.320 0.006 0.000 0.219 304 A C 2.192 179.904 177.584 0.213 0.000 1.169 304 A CA 1.346 53.450 52.037 0.113 0.000 0.635 304 A CB -0.966 18.038 19.000 0.006 0.000 0.810 304 A HN 0.480 nan 8.150 nan 0.000 0.446 305 L N -1.807 119.449 121.223 0.054 0.000 2.056 305 L HA -0.149 4.194 4.340 0.006 0.000 0.207 305 L C 2.438 179.405 176.870 0.162 0.000 1.078 305 L CA 1.134 56.001 54.840 0.045 0.000 0.749 305 L CB -0.564 41.433 42.059 -0.103 0.000 0.901 305 L HN 0.341 nan 8.230 nan 0.000 0.433 306 F N 0.211 120.267 119.950 0.176 0.000 2.134 306 F HA -0.176 4.354 4.527 0.006 0.000 0.299 306 F C 2.625 178.706 175.800 0.468 0.000 1.097 306 F CA 0.908 59.037 58.000 0.214 0.000 1.264 306 F CB -1.317 37.707 39.000 0.039 0.000 1.001 306 F HN 0.015 nan 8.300 nan 0.000 0.479 307 A N -0.710 122.565 122.820 0.759 0.000 1.933 307 A HA -0.239 4.084 4.320 0.006 0.000 0.218 307 A C 2.139 179.948 177.584 0.375 0.000 1.175 307 A CA 1.731 54.116 52.037 0.581 0.000 0.628 307 A CB -0.798 18.530 19.000 0.546 0.000 0.814 307 A HN 0.368 nan 8.150 nan 0.000 0.444 308 Q N -0.385 119.618 119.800 0.337 0.000 2.123 308 Q HA 0.075 4.418 4.340 0.006 0.000 0.199 308 Q C 1.988 178.129 176.000 0.236 0.000 0.966 308 Q CA 1.659 57.602 55.803 0.232 0.000 0.845 308 Q CB -0.506 28.352 28.738 0.199 0.000 0.907 308 Q HN 0.565 nan 8.270 nan 0.000 0.439 309 A N -1.028 121.961 122.820 0.282 0.000 2.015 309 A HA -0.132 4.191 4.320 0.006 0.000 0.219 309 A C 1.905 179.694 177.584 0.342 0.000 1.163 309 A CA 1.324 53.529 52.037 0.280 0.000 0.646 309 A CB -0.573 18.588 19.000 0.268 0.000 0.806 309 A HN 0.544 nan 8.150 nan 0.000 0.448 310 C N -0.811 118.719 119.300 0.384 0.000 2.673 310 C HA 0.433 4.897 4.460 0.006 0.000 0.274 310 C C 0.488 175.747 174.990 0.448 0.000 1.276 310 C CA -0.670 58.605 59.018 0.429 0.000 1.701 310 C CB -1.898 26.103 27.740 0.435 0.000 1.836 310 C HN 0.496 nan 8.230 nan 0.000 0.596 311 L N 3.298 124.688 121.223 0.278 0.000 2.312 311 L HA 0.499 4.842 4.340 0.006 0.000 0.281 311 L C -2.154 174.552 176.870 -0.273 0.000 1.070 311 L CA -2.039 52.828 54.840 0.045 0.000 0.805 311 L CB 0.604 42.675 42.059 0.020 0.000 1.174 311 L HN -0.071 nan 8.230 nan 0.000 0.434 312 P HA 0.219 nan 4.420 nan 0.000 0.272 312 P C -2.761 174.304 177.300 -0.392 0.000 1.230 312 P CA -1.399 61.172 63.100 -0.881 0.000 0.788 312 P CB -0.460 30.932 31.700 -0.514 0.000 0.949 313 P HA -0.060 nan 4.420 nan 0.000 0.268 313 P C 0.897 178.168 177.300 -0.048 0.000 1.208 313 P CA 0.080 63.098 63.100 -0.137 0.000 0.777 313 P CB 0.306 31.812 31.700 -0.322 0.000 0.875 314 W N 2.003 123.284 121.300 -0.031 0.000 2.812 314 W HA 0.105 4.768 4.660 0.004 0.000 0.263 314 W C -0.255 176.259 176.519 -0.007 0.000 1.284 314 W CA 0.198 57.522 57.345 -0.035 0.000 1.430 314 W CB -0.765 28.677 29.460 -0.030 0.000 1.088 314 W HN 0.357 nan 8.180 nan 0.000 0.623 315 S N 0.596 115.816 115.700 -0.799 0.000 2.709 315 S HA 0.404 4.878 4.470 0.006 0.000 0.302 315 S C 0.280 174.622 174.600 -0.431 0.000 1.127 315 S CA -0.830 56.906 58.200 -0.774 0.000 0.905 315 S CB 2.381 64.647 63.200 -1.556 0.000 1.151 315 S HN 0.050 nan 8.310 nan 0.000 0.510 316 K N 0.146 120.368 120.400 -0.297 0.000 2.505 316 K HA 0.229 4.553 4.320 0.006 0.000 0.192 316 K C -0.037 176.465 176.600 -0.163 0.000 1.025 316 K CA 0.245 56.413 56.287 -0.199 0.000 1.086 316 K CB -0.305 32.120 32.500 -0.127 0.000 0.840 316 K HN 0.514 nan 8.250 nan 0.000 0.514 317 M N 2.059 121.536 119.600 -0.205 0.000 2.184 317 M HA 0.031 4.514 4.480 0.006 0.000 0.351 317 M C 1.341 177.652 176.300 0.019 0.000 1.395 317 M CA 0.154 55.389 55.300 -0.108 0.000 1.117 317 M CB 0.869 33.383 32.600 -0.144 0.000 1.708 317 M HN 0.061 nan 8.290 nan 0.000 0.468 318 K N 2.241 122.662 120.400 0.034 0.000 2.209 318 K HA -0.161 4.163 4.320 0.006 0.000 0.204 318 K C 0.334 177.023 176.600 0.149 0.000 1.048 318 K CA 1.795 58.141 56.287 0.097 0.000 0.940 318 K CB -0.127 32.393 32.500 0.034 0.000 0.729 318 K HN 0.753 nan 8.250 nan 0.000 0.451 319 N N -0.020 118.704 118.700 0.041 0.000 2.451 319 N HA 0.094 4.838 4.740 0.006 0.000 0.271 319 N C -1.342 174.106 175.510 -0.102 0.000 1.410 319 N CA -0.569 52.453 53.050 -0.046 0.000 0.884 319 N CB 0.806 39.283 38.487 -0.017 0.000 1.332 319 N HN 0.160 nan 8.380 nan 0.000 0.498 320 D N 0.416 120.730 120.400 -0.143 0.000 3.036 320 D HA 0.034 4.678 4.640 0.006 0.000 0.244 320 D C -0.475 175.708 176.300 -0.195 0.000 1.337 320 D CA -0.308 53.640 54.000 -0.086 0.000 0.829 320 D CB -0.276 40.551 40.800 0.046 0.000 1.478 320 D HN 0.463 nan 8.370 nan 0.000 0.570 321 H N 0.981 119.960 119.070 -0.152 0.000 3.007 321 H HA 0.386 4.946 4.556 0.005 0.000 0.251 321 H C -0.593 174.682 175.328 -0.087 0.000 1.188 321 H CA -0.466 55.286 56.048 -0.493 0.000 1.017 321 H CB 0.544 30.059 29.762 -0.411 0.000 1.805 321 H HN 0.156 nan 8.280 nan 0.000 0.659 322 I N 1.822 122.514 120.570 0.203 0.000 2.692 322 I HA 0.254 4.427 4.170 0.006 0.000 0.293 322 I C -1.209 175.097 176.117 0.315 0.000 1.200 322 I CA -0.548 60.960 61.300 0.348 0.000 1.036 322 I CB 2.804 40.910 38.000 0.178 0.000 1.258 322 I HN 0.045 nan 8.210 nan 0.000 0.421 323 E N 7.783 128.128 120.200 0.242 0.000 2.383 323 E HA 0.331 4.684 4.350 0.006 0.000 0.264 323 E C -2.339 174.367 176.600 0.178 0.000 1.050 323 E CA -1.194 55.290 56.400 0.140 0.000 0.896 323 E CB 0.107 29.804 29.700 -0.005 0.000 0.982 323 E HN 0.346 nan 8.360 nan 0.000 0.424 324 P HA 0.150 nan 4.420 nan 0.000 0.276 324 P C -0.463 177.004 177.300 0.278 0.000 1.252 324 P CA -0.106 63.154 63.100 0.267 0.000 0.802 324 P CB 0.927 32.852 31.700 0.375 0.000 1.035 325 I N 0.207 120.873 120.570 0.159 0.000 2.607 325 I HA 0.241 4.415 4.170 0.006 0.000 0.305 325 I C 1.016 176.990 176.117 -0.238 0.000 0.995 325 I CA -1.032 60.312 61.300 0.075 0.000 1.148 325 I CB 1.530 39.598 38.000 0.112 0.000 1.323 325 I HN 0.423 nan 8.210 nan 0.000 0.461 326 E N 5.375 125.336 120.200 -0.397 0.000 2.344 326 E HA -0.036 4.318 4.350 0.006 0.000 0.270 326 E C -1.325 175.045 176.600 -0.383 0.000 1.021 326 E CA -0.272 55.635 56.400 -0.822 0.000 0.887 326 E CB 0.834 30.249 29.700 -0.476 0.000 0.997 326 E HN 0.459 nan 8.360 nan 0.000 0.429 327 W N 6.622 127.592 121.300 -0.551 0.000 2.453 327 W HA 0.156 4.820 4.660 0.006 0.000 0.298 327 W C -0.784 175.538 176.519 -0.329 0.000 0.983 327 W CA -0.957 56.205 57.345 -0.304 0.000 1.600 327 W CB 0.657 30.032 29.460 -0.141 0.000 1.430 327 W HN 0.631 nan 8.180 nan 0.000 0.422 328 D N 2.768 122.906 120.400 -0.437 0.000 2.581 328 D HA -0.060 4.583 4.640 0.006 0.000 0.238 328 D C 0.860 176.966 176.300 -0.324 0.000 1.145 328 D CA 0.773 54.563 54.000 -0.351 0.000 0.866 328 D CB 1.163 41.750 40.800 -0.355 0.000 1.151 328 D HN 0.211 nan 8.370 nan 0.000 0.500 329 V N 1.406 121.086 119.914 -0.390 0.000 3.276 329 V HA 0.273 4.396 4.120 0.006 0.000 0.319 329 V C 0.561 176.469 176.094 -0.310 0.000 1.427 329 V CA -0.603 61.498 62.300 -0.333 0.000 1.102 329 V CB -0.237 31.263 31.823 -0.539 0.000 1.020 329 V HN 0.339 nan 8.190 nan 0.000 0.456 330 M N 1.190 120.584 119.600 -0.343 0.000 2.197 330 M HA 0.352 4.836 4.480 0.006 0.000 0.305 330 M C 0.550 176.751 176.300 -0.165 0.000 1.162 330 M CA -0.338 54.741 55.300 -0.369 0.000 1.099 330 M CB 0.206 32.293 32.600 -0.855 0.000 1.430 330 M HN 0.529 nan 8.290 nan 0.000 0.481 331 E N 2.256 122.452 120.200 -0.006 0.000 2.752 331 E HA -0.107 4.246 4.350 0.006 0.000 0.241 331 E C -0.984 175.663 176.600 0.077 0.000 1.016 331 E CA 0.461 56.926 56.400 0.108 0.000 0.952 331 E CB 0.037 29.888 29.700 0.251 0.000 0.921 331 E HN 0.534 nan 8.360 nan 0.000 0.515 332 N N 5.699 124.326 118.700 -0.122 0.000 3.193 332 N HA 0.106 4.849 4.740 0.006 0.000 0.234 332 N C -2.463 172.775 175.510 -0.454 0.000 1.267 332 N CA -1.253 51.632 53.050 -0.274 0.000 0.875 332 N CB 1.427 39.800 38.487 -0.190 0.000 1.592 332 N HN 0.212 nan 8.380 nan 0.000 0.648 333 P HA 0.020 nan 4.420 nan 0.000 0.226 333 P C 0.949 177.864 177.300 -0.642 0.000 1.153 333 P CA 0.632 63.238 63.100 -0.824 0.000 0.777 333 P CB -0.032 30.874 31.700 -1.324 0.000 0.794 334 F N 0.204 119.927 119.950 -0.378 0.000 2.546 334 F HA -0.024 4.507 4.527 0.006 0.000 0.298 334 F C 2.518 178.184 175.800 -0.223 0.000 1.120 334 F CA 0.861 58.701 58.000 -0.267 0.000 1.456 334 F CB -2.108 36.746 39.000 -0.245 0.000 1.088 334 F HN -0.028 nan 8.300 nan 0.000 0.572 335 T N -0.842 113.648 114.554 -0.106 0.000 2.929 335 T HA -0.156 4.198 4.350 0.006 0.000 0.271 335 T C 1.344 176.016 174.700 -0.046 0.000 1.085 335 T CA 1.566 63.596 62.100 -0.117 0.000 1.125 335 T CB -0.359 68.442 68.868 -0.111 0.000 0.874 335 T HN 0.146 nan 8.240 nan 0.000 0.494 336 D N 0.357 120.730 120.400 -0.045 0.000 2.340 336 D HA 0.197 4.840 4.640 0.006 0.000 0.217 336 D C 1.799 178.083 176.300 -0.028 0.000 1.081 336 D CA -0.026 53.960 54.000 -0.023 0.000 0.842 336 D CB 0.107 40.893 40.800 -0.024 0.000 0.934 336 D HN 0.413 nan 8.370 nan 0.000 0.511 337 L N -0.077 121.130 121.223 -0.028 0.000 2.127 337 L HA -0.080 4.264 4.340 0.006 0.000 0.211 337 L C 0.791 177.586 176.870 -0.126 0.000 1.089 337 L CA 0.876 55.671 54.840 -0.075 0.000 0.757 337 L CB 0.161 42.168 42.059 -0.087 0.000 0.899 337 L HN -0.154 nan 8.230 nan 0.000 0.434 338 V N -1.239 118.620 119.914 -0.091 0.000 2.680 338 V HA 0.191 4.315 4.120 0.006 0.000 0.309 338 V C 0.050 176.121 176.094 -0.038 0.000 1.052 338 V CA -0.624 61.625 62.300 -0.086 0.000 0.908 338 V CB 2.042 33.813 31.823 -0.087 0.000 1.001 338 V HN -0.065 nan 8.190 nan 0.000 0.431 339 S N 5.338 121.016 115.700 -0.036 0.000 3.530 339 S HA 0.487 4.961 4.470 0.006 0.000 0.279 339 S C -0.532 174.070 174.600 0.004 0.000 1.280 339 S CA -0.040 58.151 58.200 -0.014 0.000 0.946 339 S CB -0.662 62.522 63.200 -0.026 0.000 1.501 339 S HN 0.454 nan 8.310 nan 0.000 0.498 340 L N 3.080 124.329 121.223 0.045 0.000 2.588 340 L HA 0.503 4.847 4.340 0.006 0.000 0.263 340 L C -1.639 175.307 176.870 0.126 0.000 0.935 340 L CA -0.057 54.819 54.840 0.059 0.000 0.891 340 L CB 1.708 43.807 42.059 0.067 0.000 1.318 340 L HN 0.264 nan 8.230 nan 0.000 0.409 341 Q N 4.732 124.523 119.800 -0.015 0.000 2.377 341 Q HA 0.589 4.933 4.340 0.006 0.000 0.279 341 Q C -2.706 173.076 176.000 -0.363 0.000 1.049 341 Q CA -1.577 54.139 55.803 -0.145 0.000 0.825 341 Q CB 2.302 31.017 28.738 -0.039 0.000 1.401 341 Q HN 0.452 nan 8.270 nan 0.000 0.404 342 P HA 0.202 nan 4.420 nan 0.000 0.272 342 P C -0.642 176.411 177.300 -0.411 0.000 1.223 342 P CA -0.212 62.544 63.100 -0.574 0.000 0.784 342 P CB 0.716 31.909 31.700 -0.845 0.000 0.923 343 S N 1.607 117.138 115.700 -0.280 0.000 2.474 343 S HA 0.228 4.701 4.470 0.006 0.000 0.321 343 S C -0.112 174.334 174.600 -0.256 0.000 1.080 343 S CA -0.622 57.437 58.200 -0.234 0.000 1.106 343 S CB 0.224 63.337 63.200 -0.145 0.000 0.984 343 S HN 0.375 nan 8.310 nan 0.000 0.464 344 K N 2.050 122.250 120.400 -0.335 0.000 3.071 344 K HA -0.205 4.118 4.320 0.006 0.000 0.265 344 K C 0.800 177.191 176.600 -0.348 0.000 1.060 344 K CA 0.532 56.645 56.287 -0.289 0.000 0.767 344 K CB -1.740 30.672 32.500 -0.148 0.000 1.241 344 K HN 1.230 nan 8.250 nan 0.000 0.486 345 G N -0.430 107.984 108.800 -0.642 0.000 2.187 345 G HA2 -0.321 3.642 3.960 0.006 0.000 0.261 345 G HA3 -0.321 3.642 3.960 0.006 0.000 0.261 345 G C -0.018 174.716 174.900 -0.277 0.000 1.000 345 G CA 0.884 45.677 45.100 -0.512 0.000 0.718 345 G HN 0.214 nan 8.290 nan 0.000 0.519 346 M N 0.048 119.490 119.600 -0.264 0.000 2.393 346 M HA 0.516 4.999 4.480 0.006 0.000 0.316 346 M C 0.046 176.210 176.300 -0.226 0.000 1.087 346 M CA -1.013 54.158 55.300 -0.215 0.000 0.937 346 M CB 1.927 34.404 32.600 -0.204 0.000 1.668 346 M HN -0.094 nan 8.290 nan 0.000 0.438 347 V N 3.543 123.318 119.914 -0.232 0.000 2.407 347 V HA 0.275 4.399 4.120 0.006 0.000 0.278 347 V C 0.175 176.163 176.094 -0.177 0.000 1.037 347 V CA -0.661 61.543 62.300 -0.160 0.000 0.900 347 V CB 0.739 32.469 31.823 -0.156 0.000 0.983 347 V HN 0.640 nan 8.190 nan 0.000 0.459 348 H N 4.884 123.903 119.070 -0.084 0.000 2.723 348 H HA 0.290 4.850 4.556 0.006 0.000 0.294 348 H C -0.291 175.034 175.328 -0.004 0.000 1.079 348 H CA -0.904 55.123 56.048 -0.034 0.000 1.411 348 H CB 1.256 30.993 29.762 -0.042 0.000 1.439 348 H HN 0.338 nan 8.280 nan 0.000 0.474 349 I N 5.811 126.438 120.570 0.095 0.000 2.618 349 I HA 0.020 4.194 4.170 0.006 0.000 0.284 349 I C -1.714 174.499 176.117 0.160 0.000 1.146 349 I CA -2.973 58.408 61.300 0.134 0.000 1.425 349 I CB -0.078 38.031 38.000 0.182 0.000 1.383 349 I HN 0.368 nan 8.210 nan 0.000 0.562 350 P HA 0.092 nan 4.420 nan 0.000 0.264 350 P C -0.006 177.367 177.300 0.121 0.000 1.193 350 P CA 0.117 63.312 63.100 0.158 0.000 0.763 350 P CB 0.389 32.205 31.700 0.193 0.000 0.810 351 K N 1.489 121.911 120.400 0.038 0.000 2.358 351 K HA 0.190 4.514 4.320 0.006 0.000 0.200 351 K C 1.272 177.836 176.600 -0.059 0.000 1.030 351 K CA -0.228 56.045 56.287 -0.023 0.000 1.097 351 K CB 0.572 33.067 32.500 -0.009 0.000 0.862 351 K HN 0.536 nan 8.250 nan 0.000 0.534 352 G N 1.502 110.277 108.800 -0.041 0.000 2.683 352 G HA2 0.056 4.019 3.960 0.006 0.000 0.260 352 G HA3 0.056 4.019 3.960 0.006 0.000 0.260 352 G C -0.300 174.547 174.900 -0.087 0.000 1.238 352 G CA -0.403 44.667 45.100 -0.051 0.000 0.934 352 G HN -0.025 nan 8.290 nan 0.000 0.534 353 K N -0.361 119.997 120.400 -0.070 0.000 2.276 353 K HA 0.472 4.795 4.320 0.006 0.000 0.259 353 K C 1.294 177.844 176.600 -0.084 0.000 1.001 353 K CA 1.242 57.479 56.287 -0.083 0.000 0.927 353 K CB 0.388 32.858 32.500 -0.050 0.000 0.969 353 K HN 1.121 nan 8.250 nan 0.000 0.490 354 G N 1.746 110.486 108.800 -0.101 0.000 2.591 354 G HA2 -0.341 3.622 3.960 0.006 0.000 0.298 354 G HA3 -0.341 3.622 3.960 0.006 0.000 0.298 354 G C 0.834 175.636 174.900 -0.164 0.000 1.195 354 G CA 0.463 45.512 45.100 -0.084 0.000 0.989 354 G HN 0.821 nan 8.290 nan 0.000 0.551 355 I N -0.446 120.091 120.570 -0.055 0.000 3.793 355 I HA 0.501 4.675 4.170 0.006 0.000 0.315 355 I C 1.752 177.922 176.117 0.090 0.000 1.275 355 I CA 0.996 62.301 61.300 0.007 0.000 1.214 355 I CB -0.257 37.813 38.000 0.116 0.000 1.018 355 I HN 2.155 nan 8.210 nan 0.000 0.439 356 G N 1.577 110.377 108.800 -0.000 0.000 2.168 356 G HA2 -0.303 3.661 3.960 0.006 0.000 0.257 356 G HA3 -0.303 3.661 3.960 0.006 0.000 0.257 356 G C 0.215 175.131 174.900 0.027 0.000 0.997 356 G CA 0.785 45.889 45.100 0.007 0.000 0.708 356 G HN 0.710 nan 8.290 nan 0.000 0.520 357 T N -1.481 113.088 114.554 0.025 0.000 2.762 357 T HA 0.568 4.922 4.350 0.006 0.000 0.301 357 T C -1.702 172.984 174.700 -0.024 0.000 1.299 357 T CA -0.352 61.748 62.100 -0.001 0.000 1.005 357 T CB 1.774 70.638 68.868 -0.006 0.000 1.377 357 T HN 0.115 nan 8.240 nan 0.000 0.504 358 E N 1.384 121.548 120.200 -0.060 0.000 2.227 358 E HA 0.405 4.758 4.350 0.006 0.000 0.268 358 E C -0.383 176.088 176.600 -0.214 0.000 0.907 358 E CA -0.852 55.482 56.400 -0.109 0.000 0.786 358 E CB 1.637 31.291 29.700 -0.077 0.000 1.191 358 E HN 0.485 nan 8.360 nan 0.000 0.411 359 I N 2.571 122.899 120.570 -0.404 0.000 2.618 359 I HA -0.044 4.130 4.170 0.006 0.000 0.284 359 I C 0.323 176.193 176.117 -0.411 0.000 1.146 359 I CA -0.001 60.943 61.300 -0.593 0.000 1.425 359 I CB -0.222 36.960 38.000 -1.365 0.000 1.383 359 I HN 0.186 nan 8.210 nan 0.000 0.562 360 N N 7.698 126.218 118.700 -0.300 0.000 2.602 360 N HA 0.131 4.874 4.740 0.006 0.000 0.238 360 N C 1.058 176.459 175.510 -0.181 0.000 1.084 360 N CA -0.375 52.565 53.050 -0.184 0.000 0.952 360 N CB 1.122 39.542 38.487 -0.110 0.000 1.244 360 N HN 0.399 nan 8.380 nan 0.000 0.512 361 M N 0.849 120.341 119.600 -0.179 0.000 2.346 361 M HA -0.133 4.350 4.480 0.006 0.000 0.263 361 M C 1.018 177.268 176.300 -0.084 0.000 1.064 361 M CA 1.282 56.488 55.300 -0.156 0.000 1.083 361 M CB -0.640 31.898 32.600 -0.103 0.000 1.399 361 M HN 0.333 nan 8.290 nan 0.000 0.435 362 E N 0.319 120.484 120.200 -0.058 0.000 2.153 362 E HA -0.111 4.242 4.350 0.006 0.000 0.194 362 E C 1.900 178.495 176.600 -0.010 0.000 0.988 362 E CA 0.969 57.349 56.400 -0.034 0.000 0.811 362 E CB -0.386 29.297 29.700 -0.028 0.000 0.746 362 E HN 0.373 nan 8.360 nan 0.000 0.466 363 I N 0.164 120.747 120.570 0.021 0.000 2.339 363 I HA -0.097 4.076 4.170 0.006 0.000 0.245 363 I C 2.183 178.422 176.117 0.203 0.000 1.096 363 I CA 0.511 61.906 61.300 0.158 0.000 1.408 363 I CB -1.065 37.021 38.000 0.143 0.000 1.092 363 I HN -0.004 nan 8.210 nan 0.000 0.423 364 V N 1.992 121.932 119.914 0.045 0.000 2.278 364 V HA -0.340 3.783 4.120 0.006 0.000 0.251 364 V C 2.109 178.251 176.094 0.080 0.000 1.062 364 V CA 2.504 64.809 62.300 0.008 0.000 1.038 364 V CB -1.188 30.482 31.823 -0.254 0.000 0.646 364 V HN 0.466 nan 8.190 nan 0.000 0.447 365 N N -0.702 118.013 118.700 0.026 0.000 2.300 365 N HA -0.115 4.629 4.740 0.006 0.000 0.179 365 N C 2.010 177.520 175.510 0.000 0.000 1.016 365 N CA 0.686 53.758 53.050 0.037 0.000 0.876 365 N CB -0.208 38.286 38.487 0.012 0.000 0.979 365 N HN 0.363 nan 8.380 nan 0.000 0.432 366 R N 0.050 120.502 120.500 -0.079 0.000 2.127 366 R HA -0.118 4.225 4.340 0.006 0.000 0.238 366 R C 0.383 176.405 176.300 -0.464 0.000 1.134 366 R CA 1.406 57.303 56.100 -0.338 0.000 0.975 366 R CB 0.020 29.984 30.300 -0.560 0.000 0.865 366 R HN 0.350 nan 8.270 nan 0.000 0.447 367 Y N -0.018 120.385 120.300 0.171 0.000 2.660 367 Y HA 0.246 4.800 4.550 0.006 0.000 0.254 367 Y C -0.253 175.838 175.900 0.317 0.000 1.176 367 Y CA -0.640 57.627 58.100 0.279 0.000 1.195 367 Y CB 0.281 38.979 38.460 0.397 0.000 1.190 367 Y HN -0.151 nan 8.280 nan 0.000 0.535 368 K N 1.444 122.025 120.400 0.302 0.000 2.441 368 K HA -0.177 4.147 4.320 0.006 0.000 0.273 368 K C -0.151 176.643 176.600 0.322 0.000 1.090 368 K CA -0.122 56.326 56.287 0.269 0.000 1.158 368 K CB 0.177 32.773 32.500 0.160 0.000 0.847 368 K HN 0.352 nan 8.250 nan 0.000 0.483 369 W N 6.098 127.481 121.300 0.139 0.000 2.295 369 W HA -0.076 4.588 4.660 0.006 0.000 0.335 369 W C 0.488 176.991 176.519 -0.026 0.000 1.351 369 W CA -0.022 57.366 57.345 0.072 0.000 1.273 369 W CB 0.303 29.777 29.460 0.023 0.000 1.214 369 W HN 0.708 nan 8.180 nan 0.000 0.563 370 D N 2.823 122.990 120.400 -0.389 0.000 2.328 370 D HA 0.139 4.783 4.640 0.006 0.000 0.226 370 D C 1.658 177.422 176.300 -0.893 0.000 1.066 370 D CA 0.562 54.268 54.000 -0.491 0.000 0.861 370 D CB -0.197 40.440 40.800 -0.272 0.000 0.912 370 D HN 0.720 nan 8.370 nan 0.000 0.521 371 G N -0.114 107.488 108.800 -1.996 0.000 2.217 371 G HA2 -0.274 3.690 3.960 0.006 0.000 0.246 371 G HA3 -0.274 3.690 3.960 0.006 0.000 0.246 371 G C 0.384 174.589 174.900 -1.159 0.000 0.990 371 G CA 0.341 44.225 45.100 -2.026 0.000 0.627 371 G HN 0.847 nan 8.290 nan 0.000 0.522 372 S N 0.008 115.311 115.700 -0.663 0.000 2.578 372 S HA 0.813 5.287 4.470 0.006 0.000 0.283 372 S C 0.293 174.996 174.600 0.172 0.000 1.195 372 S CA 0.315 58.426 58.200 -0.149 0.000 1.050 372 S CB 2.182 65.295 63.200 -0.145 0.000 1.012 372 S HN 1.843 nan 8.310 nan 0.000 0.511 373 A N 2.384 125.314 122.820 0.184 0.000 2.404 373 A HA 0.392 4.715 4.320 0.006 0.000 0.273 373 A C -0.206 177.478 177.584 0.168 0.000 1.144 373 A CA -0.483 51.696 52.037 0.236 0.000 0.806 373 A CB -0.526 18.679 19.000 0.343 0.000 1.080 373 A HN 0.849 nan 8.150 nan 0.000 0.509 374 Y N 2.646 122.947 120.300 0.003 0.000 2.757 374 Y HA 0.222 4.775 4.550 0.006 0.000 0.344 374 Y C 0.821 176.836 175.900 0.192 0.000 1.263 374 Y CA 2.046 60.190 58.100 0.073 0.000 1.493 374 Y CB 0.169 38.678 38.460 0.083 0.000 1.342 374 Y HN 1.062 nan 8.280 nan 0.000 0.627 375 E N 0.000 120.295 120.200 0.159 0.000 2.725 375 E HA 0.000 4.354 4.350 0.006 0.000 0.291 375 E CA 0.000 56.546 56.400 0.243 0.000 0.976 375 E CB 0.000 29.937 29.700 0.395 0.000 0.812 375 E HN 0.000 nan 8.360 nan 0.000 0.440