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 3huc_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGXXX XXXXXXXXXV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.629 176.600 0.048 0.000 1.382 4 E CA 0.000 56.419 56.400 0.032 0.000 0.976 4 E CB 0.000 29.719 29.700 0.031 0.000 0.812 5 R N 2.294 122.836 120.500 0.071 0.000 2.442 5 R HA 0.464 4.854 4.340 0.083 0.000 0.291 5 R C -2.339 174.030 176.300 0.114 0.000 1.069 5 R CA -1.003 55.167 56.100 0.117 0.000 1.022 5 R CB 0.447 30.829 30.300 0.137 0.000 0.976 5 R HN 0.236 nan 8.270 nan 0.000 0.443 6 P HA 0.055 nan 4.420 nan 0.000 0.269 6 P C -0.886 176.472 177.300 0.096 0.000 1.215 6 P CA -0.070 63.023 63.100 -0.012 0.000 0.780 6 P CB 0.631 32.191 31.700 -0.233 0.000 0.898 7 T N 2.488 117.062 114.554 0.033 0.000 2.832 7 T HA 0.340 4.740 4.350 0.083 0.000 0.296 7 T C -0.024 174.729 174.700 0.088 0.000 0.968 7 T CA 0.204 62.379 62.100 0.126 0.000 1.107 7 T CB -0.242 68.672 68.868 0.077 0.000 0.916 7 T HN 0.080 nan 8.240 nan 0.000 0.517 8 F N 2.432 122.395 119.950 0.022 0.000 2.440 8 F HA 0.598 5.175 4.527 0.083 0.000 0.328 8 F C 0.134 176.004 175.800 0.118 0.000 1.070 8 F CA -1.064 56.937 58.000 0.002 0.000 1.011 8 F CB 1.034 40.008 39.000 -0.044 0.000 1.226 8 F HN 0.594 nan 8.300 nan 0.000 0.491 9 Y N -1.057 119.345 120.300 0.169 0.000 2.605 9 Y HA 0.802 5.402 4.550 0.083 0.000 0.343 9 Y C -1.051 174.949 175.900 0.166 0.000 1.036 9 Y CA -1.644 56.537 58.100 0.135 0.000 1.065 9 Y CB 1.283 39.787 38.460 0.074 0.000 1.288 9 Y HN 0.456 nan 8.280 nan 0.000 0.481 10 R N 1.908 122.555 120.500 0.245 0.000 2.514 10 R HA 0.482 4.872 4.340 0.083 0.000 0.301 10 R C -1.427 175.012 176.300 0.231 0.000 0.962 10 R CA -0.946 55.255 56.100 0.169 0.000 0.882 10 R CB 1.994 32.387 30.300 0.156 0.000 1.143 10 R HN 0.881 nan 8.270 nan 0.000 0.452 11 Q N 1.496 121.413 119.800 0.194 0.000 2.327 11 Q HA 0.098 4.488 4.340 0.083 0.000 0.265 11 Q C -1.600 174.490 176.000 0.150 0.000 0.993 11 Q CA -0.505 55.407 55.803 0.182 0.000 0.885 11 Q CB 2.398 31.265 28.738 0.215 0.000 1.379 11 Q HN 0.564 nan 8.270 nan 0.000 0.408 12 E N 4.063 124.327 120.200 0.107 0.000 2.290 12 E HA 0.174 4.574 4.350 0.083 0.000 0.277 12 E C -0.556 176.047 176.600 0.004 0.000 1.035 12 E CA 0.241 56.695 56.400 0.090 0.000 0.873 12 E CB 0.676 30.420 29.700 0.072 0.000 1.029 12 E HN 0.670 nan 8.360 nan 0.000 0.419 13 L N 3.143 124.345 121.223 -0.036 0.000 3.112 13 L HA 0.174 4.564 4.340 0.083 0.000 0.166 13 L C 1.184 177.983 176.870 -0.118 0.000 1.170 13 L CA 0.712 55.418 54.840 -0.223 0.000 0.854 13 L CB -0.091 41.510 42.059 -0.764 0.000 1.424 13 L HN 0.567 nan 8.230 nan 0.000 0.542 14 N N 0.439 119.133 118.700 -0.011 0.000 3.170 14 N HA 0.267 5.057 4.740 0.083 0.000 0.305 14 N C 0.221 175.783 175.510 0.087 0.000 1.499 14 N CA -0.262 52.818 53.050 0.050 0.000 1.110 14 N CB 0.019 38.566 38.487 0.099 0.000 1.390 14 N HN 0.249 nan 8.380 nan 0.000 0.508 15 K N -0.346 120.092 120.400 0.063 0.000 3.071 15 K HA -0.168 4.202 4.320 0.083 0.000 0.262 15 K C 0.114 176.768 176.600 0.090 0.000 0.977 15 K CA 1.286 57.610 56.287 0.062 0.000 0.721 15 K CB -1.969 30.551 32.500 0.034 0.000 1.293 15 K HN 0.905 nan 8.250 nan 0.000 0.475 16 T N -3.175 111.475 114.554 0.160 0.000 2.868 16 T HA 0.611 5.011 4.350 0.083 0.000 0.306 16 T C -0.240 174.629 174.700 0.280 0.000 1.224 16 T CA -1.266 60.941 62.100 0.177 0.000 1.012 16 T CB 1.536 70.494 68.868 0.150 0.000 1.221 16 T HN 0.007 nan 8.240 nan 0.000 0.499 17 I N 1.996 122.699 120.570 0.221 0.000 2.379 17 I HA 0.242 4.462 4.170 0.083 0.000 0.290 17 I C -0.538 175.805 176.117 0.377 0.000 1.063 17 I CA -0.568 60.888 61.300 0.261 0.000 1.351 17 I CB -0.225 37.872 38.000 0.161 0.000 1.410 17 I HN 0.679 nan 8.210 nan 0.000 0.505 18 W N 5.227 126.597 121.300 0.118 0.000 2.316 18 W HA 0.398 5.107 4.660 0.082 0.000 0.321 18 W C 0.604 177.173 176.519 0.082 0.000 1.203 18 W CA -0.540 56.917 57.345 0.187 0.000 1.214 18 W CB 0.472 30.031 29.460 0.166 0.000 1.169 18 W HN 0.442 nan 8.180 nan 0.000 0.561 19 E N 2.490 122.844 120.200 0.257 0.000 2.220 19 E HA 0.482 4.882 4.350 0.083 0.000 0.256 19 E C -1.369 175.270 176.600 0.065 0.000 0.881 19 E CA -0.525 55.951 56.400 0.127 0.000 0.766 19 E CB 1.127 30.912 29.700 0.143 0.000 1.187 19 E HN 0.327 nan 8.360 nan 0.000 0.419 20 V N 1.402 121.237 119.914 -0.132 0.000 2.962 20 V HA 0.726 4.896 4.120 0.083 0.000 0.313 20 V C -2.823 172.834 176.094 -0.729 0.000 1.099 20 V CA -2.863 59.175 62.300 -0.436 0.000 0.971 20 V CB 1.691 33.334 31.823 -0.299 0.000 1.028 20 V HN 0.495 nan 8.190 nan 0.000 0.430 21 P HA 0.145 nan 4.420 nan 0.000 0.266 21 P C 0.747 177.878 177.300 -0.281 0.000 1.195 21 P CA 0.214 62.755 63.100 -0.931 0.000 0.768 21 P CB 0.398 31.531 31.700 -0.945 0.000 0.838 22 E N 4.890 125.037 120.200 -0.089 0.000 2.265 22 E HA -0.263 4.137 4.350 0.083 0.000 0.196 22 E C 1.470 178.039 176.600 -0.053 0.000 0.996 22 E CA 0.717 57.187 56.400 0.117 0.000 0.832 22 E CB -0.456 29.265 29.700 0.035 0.000 0.756 22 E HN 0.444 nan 8.360 nan 0.000 0.491 23 R N 0.891 121.228 120.500 -0.271 0.000 2.139 23 R HA -0.164 4.225 4.340 0.083 0.000 0.243 23 R C 0.131 176.177 176.300 -0.424 0.000 1.145 23 R CA 1.027 56.878 56.100 -0.416 0.000 0.976 23 R CB -0.856 29.065 30.300 -0.631 0.000 0.866 23 R HN 0.225 nan 8.270 nan 0.000 0.449 24 Y N 2.367 122.649 120.300 -0.030 0.000 2.504 24 Y HA 0.229 4.830 4.550 0.084 0.000 0.351 24 Y C 0.323 176.326 175.900 0.173 0.000 0.988 24 Y CA -0.781 57.341 58.100 0.037 0.000 1.239 24 Y CB 0.870 39.337 38.460 0.012 0.000 1.128 24 Y HN 0.010 nan 8.280 nan 0.000 0.525 25 Q N 2.436 122.400 119.800 0.274 0.000 2.257 25 Q HA 0.264 4.654 4.340 0.083 0.000 0.262 25 Q C -0.198 175.938 176.000 0.226 0.000 0.997 25 Q CA -0.796 55.145 55.803 0.229 0.000 0.873 25 Q CB 1.621 30.463 28.738 0.174 0.000 1.312 25 Q HN 0.708 nan 8.270 nan 0.000 0.450 26 N N 0.692 119.487 118.700 0.158 0.000 2.708 26 N HA -0.170 4.620 4.740 0.083 0.000 0.255 26 N C -0.767 174.802 175.510 0.098 0.000 1.046 26 N CA 0.413 53.526 53.050 0.106 0.000 0.715 26 N CB -1.016 37.521 38.487 0.082 0.000 0.895 26 N HN 0.481 nan 8.380 nan 0.000 0.545 27 L N 0.061 121.339 121.223 0.091 0.000 2.453 27 L HA 0.189 4.579 4.340 0.083 0.000 0.272 27 L C 0.971 177.804 176.870 -0.062 0.000 1.182 27 L CA 0.758 55.596 54.840 -0.002 0.000 0.858 27 L CB 1.034 43.036 42.059 -0.095 0.000 1.120 27 L HN 0.297 nan 8.230 nan 0.000 0.474 28 S N 5.053 120.711 115.700 -0.070 0.000 2.733 28 S HA 0.514 5.034 4.470 0.083 0.000 0.294 28 S C -2.496 172.051 174.600 -0.088 0.000 1.149 28 S CA -1.263 56.898 58.200 -0.065 0.000 1.034 28 S CB 1.752 64.944 63.200 -0.013 0.000 1.015 28 S HN 0.283 nan 8.310 nan 0.000 0.486 29 P HA 0.089 nan 4.420 nan 0.000 0.265 29 P C 0.010 177.298 177.300 -0.021 0.000 1.193 29 P CA -0.006 63.039 63.100 -0.092 0.000 0.765 29 P CB 0.943 32.591 31.700 -0.087 0.000 0.823 30 V N 2.014 121.937 119.914 0.016 0.000 3.382 30 V HA 0.526 4.696 4.120 0.083 0.000 0.296 30 V C 0.193 176.329 176.094 0.069 0.000 1.529 30 V CA 0.772 63.097 62.300 0.043 0.000 1.048 30 V CB 0.195 32.050 31.823 0.053 0.000 0.878 30 V HN 0.788 nan 8.190 nan 0.000 0.442 31 G N -0.632 108.218 108.800 0.084 0.000 2.429 31 G HA2 0.492 4.502 3.960 0.083 0.000 0.300 31 G HA3 0.492 4.502 3.960 0.083 0.000 0.300 31 G C -1.391 173.586 174.900 0.128 0.000 1.598 31 G CA 0.399 45.575 45.100 0.127 0.000 0.863 31 G HN 0.283 nan 8.290 nan 0.000 0.614 32 S N -1.090 114.664 115.700 0.089 0.000 2.565 32 S HA 0.984 5.504 4.470 0.083 0.000 0.269 32 S C 0.054 174.510 174.600 -0.241 0.000 1.153 32 S CA 0.610 58.736 58.200 -0.124 0.000 0.835 32 S CB 1.693 64.846 63.200 -0.077 0.000 1.122 32 S HN 2.443 nan 8.310 nan 0.000 0.462 33 G N 0.549 108.981 108.800 -0.614 0.000 2.341 33 G HA2 0.562 4.572 3.960 0.083 0.000 0.299 33 G HA3 0.562 4.572 3.960 0.083 0.000 0.299 33 G C 0.551 175.149 174.900 -0.503 0.000 1.274 33 G CA 0.220 45.059 45.100 -0.435 0.000 0.853 33 G HN 1.191 nan 8.290 nan 0.000 0.493 34 A N -0.894 121.796 122.820 -0.217 0.000 1.940 34 A HA 0.062 4.432 4.320 0.083 0.000 0.219 34 A C 2.148 179.638 177.584 -0.157 0.000 1.176 34 A CA 2.665 54.623 52.037 -0.132 0.000 0.631 34 A CB -1.203 17.785 19.000 -0.021 0.000 0.814 34 A HN 1.491 nan 8.150 nan 0.000 0.446 35 Y N -1.676 118.578 120.300 -0.077 0.000 2.207 35 Y HA 0.258 4.858 4.550 0.083 0.000 0.287 35 Y C 1.183 176.999 175.900 -0.141 0.000 1.156 35 Y CA 0.374 58.407 58.100 -0.113 0.000 1.182 35 Y CB -0.876 37.507 38.460 -0.128 0.000 0.979 35 Y HN 0.585 nan 8.280 nan 0.000 0.521 36 G N -0.501 107.914 108.800 -0.642 0.000 2.334 36 G HA2 0.336 4.346 3.960 0.083 0.000 0.249 36 G HA3 0.336 4.346 3.960 0.083 0.000 0.249 36 G C -1.461 173.121 174.900 -0.530 0.000 1.327 36 G CA -0.520 44.321 45.100 -0.433 0.000 0.979 36 G HN 0.848 nan 8.290 nan 0.000 0.471 37 S N -1.506 114.092 115.700 -0.170 0.000 2.549 37 S HA 0.812 5.332 4.470 0.083 0.000 0.280 37 S C -1.083 173.698 174.600 0.301 0.000 1.109 37 S CA -0.503 57.729 58.200 0.053 0.000 0.905 37 S CB 2.064 65.360 63.200 0.161 0.000 1.081 37 S HN 1.523 nan 8.310 nan 0.000 0.477 38 V N 1.191 121.284 119.914 0.298 0.000 2.604 38 V HA 0.606 4.776 4.120 0.083 0.000 0.305 38 V C -0.380 175.831 176.094 0.194 0.000 1.043 38 V CA -0.590 61.884 62.300 0.289 0.000 0.888 38 V CB 1.307 33.228 31.823 0.163 0.000 0.995 38 V HN 1.177 nan 8.190 nan 0.000 0.429 39 C N 3.080 122.477 119.300 0.162 0.000 2.561 39 C HA 0.864 5.374 4.460 0.083 0.000 0.319 39 C C 0.743 175.761 174.990 0.047 0.000 1.198 39 C CA -0.796 58.201 59.018 -0.034 0.000 1.665 39 C CB 1.367 28.916 27.740 -0.318 0.000 2.258 39 C HN 1.030 nan 8.230 nan 0.000 0.493 40 A N 1.843 124.684 122.820 0.036 0.000 2.340 40 A HA 0.842 5.212 4.320 0.083 0.000 0.268 40 A C 0.006 177.645 177.584 0.090 0.000 1.100 40 A CA 0.191 52.273 52.037 0.075 0.000 0.803 40 A CB 0.361 19.406 19.000 0.075 0.000 1.043 40 A HN 1.586 nan 8.150 nan 0.000 0.488 41 A N 0.426 123.331 122.820 0.143 0.000 2.602 41 A HA 0.685 5.055 4.320 0.083 0.000 0.290 41 A C -1.445 176.309 177.584 0.283 0.000 1.114 41 A CA -0.452 51.704 52.037 0.199 0.000 0.683 41 A CB 0.813 19.940 19.000 0.212 0.000 1.281 41 A HN 1.431 nan 8.150 nan 0.000 0.416 42 F N 1.330 121.365 119.950 0.140 0.000 2.426 42 F HA 0.530 5.107 4.527 0.083 0.000 0.348 42 F C -0.320 175.562 175.800 0.137 0.000 1.124 42 F CA -0.806 57.265 58.000 0.117 0.000 1.008 42 F CB 1.357 40.397 39.000 0.067 0.000 1.139 42 F HN 0.538 nan 8.300 nan 0.000 0.452 43 D N 3.996 124.099 120.400 -0.494 0.000 2.393 43 D HA 0.088 4.778 4.640 0.083 0.000 0.232 43 D C 1.261 177.108 176.300 -0.754 0.000 1.192 43 D CA 0.145 53.877 54.000 -0.447 0.000 0.882 43 D CB 1.097 41.780 40.800 -0.195 0.000 1.038 43 D HN 0.683 nan 8.370 nan 0.000 0.499 44 T N 1.357 115.621 114.554 -0.483 0.000 2.915 44 T HA -0.195 4.205 4.350 0.083 0.000 0.269 44 T C 1.708 176.273 174.700 -0.225 0.000 1.071 44 T CA 0.914 62.851 62.100 -0.271 0.000 1.132 44 T CB 0.015 68.851 68.868 -0.054 0.000 0.878 44 T HN 0.224 nan 8.240 nan 0.000 0.479 45 K N 2.077 122.315 120.400 -0.270 0.000 2.097 45 K HA -0.049 4.320 4.320 0.083 0.000 0.205 45 K C 2.256 178.764 176.600 -0.153 0.000 1.050 45 K CA 1.947 58.117 56.287 -0.194 0.000 0.938 45 K CB -0.622 31.748 32.500 -0.217 0.000 0.718 45 K HN 0.602 nan 8.250 nan 0.000 0.442 46 T N -4.706 109.733 114.554 -0.193 0.000 2.990 46 T HA 0.256 4.655 4.350 0.083 0.000 0.250 46 T C 1.287 175.913 174.700 -0.123 0.000 1.041 46 T CA 0.257 62.282 62.100 -0.124 0.000 1.010 46 T CB 0.241 69.051 68.868 -0.096 0.000 1.003 46 T HN 0.297 nan 8.240 nan 0.000 0.499 47 G N 1.606 110.249 108.800 -0.261 0.000 2.160 47 G HA2 -0.204 3.806 3.960 0.083 0.000 0.251 47 G HA3 -0.204 3.806 3.960 0.083 0.000 0.251 47 G C -0.149 174.674 174.900 -0.128 0.000 1.008 47 G CA 0.330 45.320 45.100 -0.182 0.000 0.724 47 G HN 0.644 nan 8.290 nan 0.000 0.514 48 L N -0.089 120.977 121.223 -0.261 0.000 2.334 48 L HA 0.562 4.952 4.340 0.083 0.000 0.275 48 L C 1.150 178.001 176.870 -0.031 0.000 1.036 48 L CA -1.124 53.694 54.840 -0.037 0.000 0.807 48 L CB 1.114 43.176 42.059 0.006 0.000 1.231 48 L HN 0.053 nan 8.230 nan 0.000 0.438 49 R N 2.059 122.680 120.500 0.202 0.000 2.347 49 R HA 0.402 4.792 4.340 0.083 0.000 0.304 49 R C -0.623 175.773 176.300 0.160 0.000 1.072 49 R CA -0.300 55.948 56.100 0.246 0.000 0.980 49 R CB 0.967 31.415 30.300 0.247 0.000 0.986 49 R HN 0.496 nan 8.270 nan 0.000 0.448 50 V N -0.989 119.010 119.914 0.142 0.000 3.001 50 V HA 0.853 5.023 4.120 0.083 0.000 0.314 50 V C -0.454 175.699 176.094 0.098 0.000 1.099 50 V CA -1.258 61.101 62.300 0.099 0.000 0.989 50 V CB 2.035 33.903 31.823 0.075 0.000 1.040 50 V HN 0.780 nan 8.190 nan 0.000 0.434 51 A N 2.336 125.202 122.820 0.078 0.000 2.276 51 A HA 0.810 5.180 4.320 0.083 0.000 0.316 51 A C -0.477 177.133 177.584 0.043 0.000 1.229 51 A CA -0.586 51.496 52.037 0.075 0.000 0.851 51 A CB 1.000 20.051 19.000 0.084 0.000 1.165 51 A HN 1.350 nan 8.150 nan 0.000 0.513 52 V N 3.193 123.162 119.914 0.092 0.000 2.384 52 V HA 0.414 4.584 4.120 0.083 0.000 0.287 52 V C 0.126 176.368 176.094 0.247 0.000 1.020 52 V CA -0.581 61.796 62.300 0.128 0.000 0.850 52 V CB 1.328 33.284 31.823 0.222 0.000 0.987 52 V HN 0.908 nan 8.190 nan 0.000 0.436 53 K N 4.380 124.815 120.400 0.058 0.000 2.274 53 K HA 0.478 4.848 4.320 0.083 0.000 0.262 53 K C -0.495 175.927 176.600 -0.298 0.000 0.961 53 K CA -0.708 55.565 56.287 -0.023 0.000 0.833 53 K CB 1.279 33.726 32.500 -0.089 0.000 1.102 53 K HN 0.632 nan 8.250 nan 0.000 0.436 54 K N 6.457 126.521 120.400 -0.560 0.000 2.264 54 K HA 0.228 4.597 4.320 0.083 0.000 0.277 54 K C -0.453 175.750 176.600 -0.663 0.000 1.067 54 K CA -0.546 55.091 56.287 -1.082 0.000 0.900 54 K CB 0.576 32.026 32.500 -1.750 0.000 1.124 54 K HN 0.639 nan 8.250 nan 0.000 0.469 55 L N 2.612 123.475 121.223 -0.600 0.000 2.485 55 L HA 0.015 4.404 4.340 0.083 0.000 0.275 55 L C 0.646 177.268 176.870 -0.414 0.000 1.207 55 L CA 0.118 54.709 54.840 -0.414 0.000 0.855 55 L CB 1.089 42.911 42.059 -0.396 0.000 1.114 55 L HN 0.622 nan 8.230 nan 0.000 0.485 56 S N 3.402 118.920 115.700 -0.303 0.000 2.499 56 S HA 0.317 4.836 4.470 0.083 0.000 0.279 56 S C 0.329 174.788 174.600 -0.236 0.000 1.219 56 S CA -0.549 57.491 58.200 -0.267 0.000 1.062 56 S CB 0.242 63.310 63.200 -0.220 0.000 0.978 56 S HN 0.662 nan 8.310 nan 0.000 0.489 57 R N 2.350 122.689 120.500 -0.270 0.000 3.333 57 R HA -0.107 4.282 4.340 0.083 0.000 0.256 57 R C -2.011 174.077 176.300 -0.353 0.000 1.010 57 R CA 0.690 56.607 56.100 -0.306 0.000 0.680 57 R CB -1.716 28.382 30.300 -0.337 0.000 1.102 57 R HN 0.583 nan 8.270 nan 0.000 0.440 58 P HA -0.138 nan 4.420 nan 0.000 0.223 58 P C 0.312 177.102 177.300 -0.851 0.000 1.151 58 P CA 1.305 63.966 63.100 -0.732 0.000 0.787 58 P CB 0.128 31.138 31.700 -1.151 0.000 0.788 59 F N -0.745 119.125 119.950 -0.134 0.000 2.850 59 F HA 0.361 4.938 4.527 0.083 0.000 0.329 59 F C 2.123 177.857 175.800 -0.109 0.000 1.182 59 F CA -0.716 57.232 58.000 -0.086 0.000 1.270 59 F CB -0.615 38.319 39.000 -0.110 0.000 0.979 59 F HN -0.140 nan 8.300 nan 0.000 0.506 60 Q N 1.242 120.954 119.800 -0.146 0.000 2.224 60 Q HA -0.032 4.357 4.340 0.083 0.000 0.203 60 Q C 0.547 176.493 176.000 -0.091 0.000 0.970 60 Q CA 1.235 56.896 55.803 -0.237 0.000 0.865 60 Q CB 0.398 28.774 28.738 -0.603 0.000 0.922 60 Q HN 0.414 nan 8.270 nan 0.000 0.445 61 S N -2.682 113.037 115.700 0.031 0.000 2.615 61 S HA 0.288 4.808 4.470 0.083 0.000 0.269 61 S C 0.572 175.284 174.600 0.186 0.000 1.161 61 S CA -0.813 57.464 58.200 0.128 0.000 0.817 61 S CB 0.077 63.389 63.200 0.187 0.000 1.131 61 S HN 0.197 nan 8.310 nan 0.000 0.467 62 I N 0.992 121.666 120.570 0.174 0.000 2.151 62 I HA -0.186 4.034 4.170 0.083 0.000 0.243 62 I C 2.126 178.311 176.117 0.114 0.000 1.080 62 I CA 1.613 63.044 61.300 0.219 0.000 1.339 62 I CB -0.417 37.717 38.000 0.223 0.000 1.039 62 I HN 0.613 nan 8.210 nan 0.000 0.409 63 I N -0.296 120.320 120.570 0.077 0.000 2.179 63 I HA -0.322 3.898 4.170 0.083 0.000 0.242 63 I C 2.612 178.679 176.117 -0.083 0.000 1.088 63 I CA 1.349 62.631 61.300 -0.030 0.000 1.357 63 I CB -0.722 37.251 38.000 -0.044 0.000 1.051 63 I HN 0.316 nan 8.210 nan 0.000 0.409 64 H N 0.630 119.667 119.070 -0.056 0.000 2.319 64 H HA -0.163 4.443 4.556 0.085 0.000 0.299 64 H C 2.369 177.637 175.328 -0.101 0.000 1.092 64 H CA 1.766 57.759 56.048 -0.090 0.000 1.302 64 H CB -0.088 29.616 29.762 -0.096 0.000 1.373 64 H HN 0.383 nan 8.280 nan 0.000 0.497 65 A N 1.187 124.088 122.820 0.134 0.000 1.902 65 A HA -0.183 4.186 4.320 0.083 0.000 0.217 65 A C 2.378 179.933 177.584 -0.048 0.000 1.181 65 A CA 1.729 53.901 52.037 0.224 0.000 0.623 65 A CB -0.392 18.881 19.000 0.454 0.000 0.818 65 A HN 0.321 nan 8.150 nan 0.000 0.443 66 K N -0.597 119.525 120.400 -0.464 0.000 2.148 66 K HA -0.079 4.291 4.320 0.083 0.000 0.204 66 K C 2.248 178.653 176.600 -0.326 0.000 1.050 66 K CA 0.886 56.626 56.287 -0.912 0.000 0.942 66 K CB -0.130 31.706 32.500 -1.106 0.000 0.724 66 K HN 0.398 nan 8.250 nan 0.000 0.446 67 R N -0.231 120.152 120.500 -0.195 0.000 2.075 67 R HA -0.071 4.319 4.340 0.083 0.000 0.232 67 R C 2.231 178.486 176.300 -0.074 0.000 1.126 67 R CA 1.725 57.759 56.100 -0.111 0.000 0.963 67 R CB -0.445 29.772 30.300 -0.139 0.000 0.858 67 R HN 0.233 nan 8.270 nan 0.000 0.435 68 T N 0.541 115.053 114.554 -0.071 0.000 2.708 68 T HA -0.214 4.186 4.350 0.083 0.000 0.266 68 T C 1.541 176.268 174.700 0.045 0.000 1.037 68 T CA 1.470 63.536 62.100 -0.056 0.000 1.146 68 T CB -0.441 68.334 68.868 -0.156 0.000 0.865 68 T HN 0.344 nan 8.240 nan 0.000 0.435 69 Y N 1.952 122.229 120.300 -0.039 0.000 2.128 69 Y HA -0.185 4.414 4.550 0.082 0.000 0.284 69 Y C 2.791 178.583 175.900 -0.181 0.000 1.154 69 Y CA 1.723 59.785 58.100 -0.062 0.000 1.149 69 Y CB -0.104 38.314 38.460 -0.070 0.000 0.976 69 Y HN -0.023 nan 8.280 nan 0.000 0.505 70 R N 0.608 121.014 120.500 -0.157 0.000 2.083 70 R HA -0.251 4.139 4.340 0.083 0.000 0.237 70 R C 2.351 178.622 176.300 -0.049 0.000 1.137 70 R CA 2.124 58.191 56.100 -0.055 0.000 0.951 70 R CB -0.480 29.937 30.300 0.195 0.000 0.851 70 R HN 0.562 nan 8.270 nan 0.000 0.434 71 E N 0.063 120.233 120.200 -0.050 0.000 2.072 71 E HA -0.203 4.197 4.350 0.083 0.000 0.191 71 E C 2.018 178.582 176.600 -0.060 0.000 0.985 71 E CA 1.055 57.430 56.400 -0.041 0.000 0.801 71 E CB -0.052 29.615 29.700 -0.055 0.000 0.750 71 E HN 0.288 nan 8.360 nan 0.000 0.452 72 L N 1.353 122.521 121.223 -0.093 0.000 2.056 72 L HA -0.136 4.254 4.340 0.083 0.000 0.207 72 L C 2.319 179.130 176.870 -0.097 0.000 1.078 72 L CA 1.575 56.364 54.840 -0.086 0.000 0.749 72 L CB -0.398 41.633 42.059 -0.047 0.000 0.901 72 L HN 0.019 nan 8.230 nan 0.000 0.433 73 R N -0.581 119.781 120.500 -0.231 0.000 2.083 73 R HA -0.152 4.237 4.340 0.083 0.000 0.237 73 R C 2.203 178.553 176.300 0.083 0.000 1.137 73 R CA 1.693 57.711 56.100 -0.137 0.000 0.951 73 R CB -1.309 28.756 30.300 -0.391 0.000 0.851 73 R HN 0.364 nan 8.270 nan 0.000 0.434 74 L N 1.020 122.278 121.223 0.059 0.000 2.017 74 L HA -0.106 4.284 4.340 0.083 0.000 0.208 74 L C 2.258 179.124 176.870 -0.008 0.000 1.073 74 L CA 1.552 56.378 54.840 -0.023 0.000 0.745 74 L CB -0.534 41.531 42.059 0.010 0.000 0.894 74 L HN 0.084 nan 8.230 nan 0.000 0.432 75 L N -0.808 120.426 121.223 0.018 0.000 2.093 75 L HA -0.213 4.177 4.340 0.083 0.000 0.208 75 L C 2.540 179.463 176.870 0.088 0.000 1.085 75 L CA 1.281 56.146 54.840 0.042 0.000 0.755 75 L CB -0.480 41.588 42.059 0.015 0.000 0.904 75 L HN 0.249 nan 8.230 nan 0.000 0.435 76 K N -1.178 119.287 120.400 0.109 0.000 2.148 76 K HA -0.215 4.155 4.320 0.083 0.000 0.204 76 K C 2.002 178.705 176.600 0.173 0.000 1.050 76 K CA 1.180 57.580 56.287 0.189 0.000 0.942 76 K CB -0.131 32.492 32.500 0.205 0.000 0.724 76 K HN 0.285 nan 8.250 nan 0.000 0.446 77 H N -0.124 118.970 119.070 0.039 0.000 2.403 77 H HA 0.107 4.713 4.556 0.083 0.000 0.298 77 H C 0.172 175.544 175.328 0.072 0.000 1.059 77 H CA 0.627 56.684 56.048 0.014 0.000 1.363 77 H CB 0.331 29.967 29.762 -0.210 0.000 1.410 77 H HN -0.092 nan 8.280 nan 0.000 0.528 78 M N 1.955 121.634 119.600 0.132 0.000 2.266 78 M HA 0.122 4.652 4.480 0.083 0.000 0.340 78 M C -0.655 175.696 176.300 0.084 0.000 1.486 78 M CA 0.716 56.129 55.300 0.188 0.000 1.209 78 M CB 0.281 32.962 32.600 0.134 0.000 1.714 78 M HN 0.160 nan 8.290 nan 0.000 0.459 79 K N 3.125 123.553 120.400 0.045 0.000 2.687 79 K HA 0.401 4.771 4.320 0.083 0.000 0.197 79 K C -1.152 175.283 176.600 -0.275 0.000 1.049 79 K CA -0.340 55.911 56.287 -0.060 0.000 1.030 79 K CB 1.150 33.647 32.500 -0.006 0.000 1.261 79 K HN 0.652 nan 8.250 nan 0.000 0.565 80 H N -0.423 118.373 119.070 -0.457 0.000 3.085 80 H HA 0.102 4.709 4.556 0.084 0.000 0.356 80 H C 0.077 175.214 175.328 -0.319 0.000 1.178 80 H CA -0.451 55.249 56.048 -0.580 0.000 1.214 80 H CB 1.546 30.594 29.762 -1.191 0.000 1.881 80 H HN 0.263 nan 8.280 nan 0.000 0.538 81 E N 1.768 121.653 120.200 -0.524 0.000 2.209 81 E HA -0.123 4.277 4.350 0.083 0.000 0.196 81 E C 0.290 176.819 176.600 -0.118 0.000 0.993 81 E CA 1.524 57.759 56.400 -0.276 0.000 0.819 81 E CB 0.034 29.555 29.700 -0.299 0.000 0.745 81 E HN 0.564 nan 8.360 nan 0.000 0.477 82 N N -0.419 118.342 118.700 0.102 0.000 2.238 82 N HA 0.136 4.926 4.740 0.083 0.000 0.222 82 N C -1.318 174.184 175.510 -0.013 0.000 1.133 82 N CA -0.180 52.892 53.050 0.038 0.000 0.854 82 N CB 1.180 39.677 38.487 0.016 0.000 1.041 82 N HN -0.138 nan 8.380 nan 0.000 0.510 83 V N 1.008 120.922 119.914 -0.001 0.000 2.789 83 V HA 0.290 4.460 4.120 0.083 0.000 0.311 83 V C 0.071 176.153 176.094 -0.020 0.000 1.073 83 V CA -1.165 61.106 62.300 -0.049 0.000 0.921 83 V CB 2.614 34.394 31.823 -0.072 0.000 1.009 83 V HN 0.147 nan 8.190 nan 0.000 0.426 84 I N 3.034 123.596 120.570 -0.014 0.000 2.826 84 I HA 0.370 4.589 4.170 0.083 0.000 0.295 84 I C 0.716 176.872 176.117 0.065 0.000 1.213 84 I CA 1.002 62.324 61.300 0.036 0.000 1.436 84 I CB 0.346 38.369 38.000 0.039 0.000 1.348 84 I HN 0.830 nan 8.210 nan 0.000 0.570 85 G N 6.799 115.661 108.800 0.103 0.000 2.714 85 G HA2 0.548 4.558 3.960 0.083 0.000 0.292 85 G HA3 0.548 4.558 3.960 0.083 0.000 0.292 85 G C -1.696 173.270 174.900 0.109 0.000 1.308 85 G CA -0.824 44.339 45.100 0.104 0.000 0.964 85 G HN 0.533 nan 8.290 nan 0.000 0.484 86 L N 0.798 122.094 121.223 0.121 0.000 2.265 86 L HA 0.463 4.852 4.340 0.083 0.000 0.289 86 L C 0.983 177.958 176.870 0.175 0.000 1.033 86 L CA -0.444 54.449 54.840 0.087 0.000 0.814 86 L CB 1.064 43.155 42.059 0.054 0.000 1.203 86 L HN 0.532 nan 8.230 nan 0.000 0.423 87 L N 2.567 123.836 121.223 0.077 0.000 2.179 87 L HA 0.178 4.568 4.340 0.083 0.000 0.208 87 L C 0.011 177.034 176.870 0.254 0.000 1.096 87 L CA 0.650 55.567 54.840 0.128 0.000 0.779 87 L CB -0.019 42.026 42.059 -0.022 0.000 0.922 87 L HN 0.645 nan 8.230 nan 0.000 0.443 88 D N -2.073 118.331 120.400 0.008 0.000 2.648 88 D HA 0.401 5.091 4.640 0.083 0.000 0.244 88 D C -1.657 174.381 176.300 -0.437 0.000 1.244 88 D CA -0.194 53.741 54.000 -0.107 0.000 0.772 88 D CB 2.681 43.639 40.800 0.264 0.000 1.379 88 D HN -0.291 nan 8.370 nan 0.000 0.428 89 V N 3.041 122.646 119.914 -0.516 0.000 2.733 89 V HA 0.893 5.062 4.120 0.083 0.000 0.306 89 V C -1.693 174.401 176.094 -0.001 0.000 1.084 89 V CA -0.480 61.607 62.300 -0.355 0.000 0.905 89 V CB 1.217 32.761 31.823 -0.465 0.000 1.010 89 V HN 0.531 nan 8.190 nan 0.000 0.424 90 F N 2.619 122.601 119.950 0.052 0.000 2.662 90 F HA 0.912 5.490 4.527 0.084 0.000 0.312 90 F C -0.760 175.230 175.800 0.317 0.000 1.113 90 F CA -0.598 57.505 58.000 0.173 0.000 0.951 90 F CB 1.799 40.905 39.000 0.177 0.000 1.344 90 F HN 0.571 nan 8.300 nan 0.000 0.462 91 T N 1.342 116.270 114.554 0.623 0.000 2.912 91 T HA 0.487 4.887 4.350 0.083 0.000 0.299 91 T C -2.316 172.621 174.700 0.396 0.000 1.052 91 T CA -1.914 60.531 62.100 0.575 0.000 0.996 91 T CB 1.956 71.193 68.868 0.615 0.000 1.070 91 T HN 0.540 nan 8.240 nan 0.000 0.465 92 P HA 0.142 nan 4.420 nan 0.000 0.226 92 P C 0.442 177.613 177.300 -0.215 0.000 1.153 92 P CA 0.170 62.995 63.100 -0.459 0.000 0.777 92 P CB -0.245 31.293 31.700 -0.270 0.000 0.794 93 A N 0.915 123.786 122.820 0.084 0.000 2.540 93 A HA 0.007 4.377 4.320 0.083 0.000 0.239 93 A C 1.203 178.855 177.584 0.114 0.000 1.061 93 A CA 0.121 52.243 52.037 0.141 0.000 0.758 93 A CB -0.209 18.994 19.000 0.339 0.000 0.991 93 A HN 0.089 nan 8.150 nan 0.000 0.502 94 R N 0.723 121.262 120.500 0.064 0.000 2.334 94 R HA 0.144 4.533 4.340 0.083 0.000 0.216 94 R C 0.159 176.519 176.300 0.101 0.000 0.905 94 R CA 0.820 56.963 56.100 0.072 0.000 1.064 94 R CB 0.112 30.430 30.300 0.029 0.000 1.046 94 R HN 0.870 nan 8.270 nan 0.000 0.508 95 S N -1.675 114.066 115.700 0.069 0.000 2.615 95 S HA 0.126 4.646 4.470 0.083 0.000 0.269 95 S C 0.215 174.597 174.600 -0.363 0.000 1.161 95 S CA -0.940 57.238 58.200 -0.037 0.000 0.817 95 S CB 0.989 64.162 63.200 -0.046 0.000 1.131 95 S HN -0.018 nan 8.310 nan 0.000 0.467 96 L N 1.487 122.283 121.223 -0.713 0.000 2.079 96 L HA 0.056 4.446 4.340 0.083 0.000 0.210 96 L C 2.190 178.860 176.870 -0.334 0.000 1.081 96 L CA 2.262 56.568 54.840 -0.891 0.000 0.752 96 L CB -1.337 40.323 42.059 -0.664 0.000 0.896 96 L HN 0.893 nan 8.230 nan 0.000 0.433 97 E N 0.305 120.381 120.200 -0.205 0.000 2.097 97 E HA -0.261 4.139 4.350 0.083 0.000 0.196 97 E C 1.770 178.329 176.600 -0.067 0.000 1.000 97 E CA 1.810 58.144 56.400 -0.110 0.000 0.804 97 E CB -0.271 29.383 29.700 -0.076 0.000 0.740 97 E HN 0.824 nan 8.360 nan 0.000 0.454 98 E N -0.105 120.069 120.200 -0.043 0.000 2.444 98 E HA -0.006 4.394 4.350 0.083 0.000 0.191 98 E C -0.292 176.356 176.600 0.080 0.000 1.041 98 E CA -0.430 55.975 56.400 0.007 0.000 0.883 98 E CB -0.086 29.620 29.700 0.010 0.000 1.024 98 E HN 0.093 nan 8.360 nan 0.000 0.470 99 F N 2.561 122.436 119.950 -0.124 0.000 2.462 99 F HA 0.241 4.818 4.527 0.083 0.000 0.360 99 F C 0.338 176.151 175.800 0.022 0.000 1.134 99 F CA -0.547 57.423 58.000 -0.050 0.000 1.148 99 F CB 0.371 39.260 39.000 -0.185 0.000 1.147 99 F HN -0.096 nan 8.300 nan 0.000 0.550 100 N N 2.890 121.507 118.700 -0.139 0.000 2.218 100 N HA 0.035 4.825 4.740 0.083 0.000 0.224 100 N C -0.901 174.507 175.510 -0.170 0.000 1.248 100 N CA 0.115 53.085 53.050 -0.133 0.000 0.875 100 N CB 0.556 39.013 38.487 -0.051 0.000 1.165 100 N HN 0.476 nan 8.380 nan 0.000 0.485 101 D N 0.619 120.930 120.400 -0.147 0.000 2.481 101 D HA 0.427 5.116 4.640 0.083 0.000 0.244 101 D C -0.648 175.609 176.300 -0.073 0.000 1.057 101 D CA -0.296 53.596 54.000 -0.181 0.000 0.848 101 D CB 3.373 44.121 40.800 -0.085 0.000 1.388 101 D HN -0.324 nan 8.370 nan 0.000 0.475 102 V N 2.529 122.276 119.914 -0.278 0.000 2.531 102 V HA 0.367 4.536 4.120 0.083 0.000 0.301 102 V C -1.202 174.604 176.094 -0.479 0.000 1.034 102 V CA -0.728 61.481 62.300 -0.151 0.000 0.865 102 V CB 1.259 33.017 31.823 -0.109 0.000 0.995 102 V HN 0.401 nan 8.190 nan 0.000 0.424 103 Y N 4.678 124.668 120.300 -0.516 0.000 2.364 103 Y HA 0.741 5.341 4.550 0.084 0.000 0.340 103 Y C -0.107 175.360 175.900 -0.721 0.000 0.975 103 Y CA -0.800 56.830 58.100 -0.783 0.000 1.089 103 Y CB 1.821 39.413 38.460 -1.447 0.000 1.192 103 Y HN 0.430 nan 8.280 nan 0.000 0.454 104 L N 3.732 124.748 121.223 -0.346 0.000 2.346 104 L HA 0.834 5.224 4.340 0.083 0.000 0.274 104 L C -0.994 175.756 176.870 -0.201 0.000 1.007 104 L CA -1.199 53.478 54.840 -0.271 0.000 0.818 104 L CB 1.855 43.791 42.059 -0.204 0.000 1.284 104 L HN 0.281 nan 8.230 nan 0.000 0.424 105 V N 0.981 120.794 119.914 -0.170 0.000 2.588 105 V HA 0.677 4.847 4.120 0.083 0.000 0.304 105 V C -0.166 175.890 176.094 -0.063 0.000 1.042 105 V CA -0.330 61.905 62.300 -0.109 0.000 0.877 105 V CB 1.940 33.699 31.823 -0.107 0.000 0.996 105 V HN 0.870 nan 8.190 nan 0.000 0.425 106 T N 1.438 115.973 114.554 -0.030 0.000 2.812 106 T HA 0.437 4.837 4.350 0.083 0.000 0.294 106 T C -0.677 174.015 174.700 -0.013 0.000 1.159 106 T CA -0.574 61.521 62.100 -0.008 0.000 1.008 106 T CB 1.243 70.160 68.868 0.083 0.000 1.289 106 T HN 0.744 nan 8.240 nan 0.000 0.514 107 H N 1.500 120.616 119.070 0.077 0.000 3.064 107 H HA 0.099 4.705 4.556 0.083 0.000 0.329 107 H C 0.088 175.467 175.328 0.085 0.000 1.020 107 H CA 0.037 56.130 56.048 0.075 0.000 1.402 107 H CB 0.442 30.239 29.762 0.059 0.000 1.379 107 H HN 0.264 nan 8.280 nan 0.000 0.594 108 L N 4.858 126.201 121.223 0.200 0.000 2.418 108 L HA 0.055 4.445 4.340 0.083 0.000 0.274 108 L C -0.303 176.657 176.870 0.151 0.000 1.135 108 L CA 0.161 55.097 54.840 0.160 0.000 0.870 108 L CB 0.183 42.328 42.059 0.144 0.000 1.154 108 L HN 0.451 nan 8.230 nan 0.000 0.462 109 M N 4.611 124.291 119.600 0.132 0.000 2.205 109 M HA 0.325 4.855 4.480 0.083 0.000 0.344 109 M C 1.155 177.503 176.300 0.079 0.000 1.085 109 M CA -0.316 55.040 55.300 0.094 0.000 1.001 109 M CB 0.819 33.465 32.600 0.077 0.000 1.626 109 M HN 0.709 nan 8.290 nan 0.000 0.442 110 G N 2.585 111.422 108.800 0.062 0.000 2.404 110 G HA2 0.272 4.282 3.960 0.083 0.000 0.214 110 G HA3 0.272 4.282 3.960 0.083 0.000 0.214 110 G C 0.309 175.236 174.900 0.045 0.000 1.189 110 G CA 0.748 45.881 45.100 0.055 0.000 0.789 110 G HN 0.757 nan 8.290 nan 0.000 0.533 111 A N -0.235 122.603 122.820 0.031 0.000 2.527 111 A HA 0.648 5.018 4.320 0.083 0.000 0.293 111 A C -1.375 176.208 177.584 -0.001 0.000 1.117 111 A CA -0.242 51.807 52.037 0.021 0.000 0.723 111 A CB 1.633 20.648 19.000 0.023 0.000 1.313 111 A HN 0.311 nan 8.150 nan 0.000 0.411 112 D N -0.432 119.962 120.400 -0.010 0.000 2.506 112 D HA 0.441 5.130 4.640 0.083 0.000 0.254 112 D C 0.729 177.006 176.300 -0.039 0.000 1.089 112 D CA -0.699 53.276 54.000 -0.041 0.000 1.050 112 D CB 0.462 41.231 40.800 -0.051 0.000 1.221 112 D HN 0.244 nan 8.370 nan 0.000 0.589 113 L N 0.651 121.832 121.223 -0.069 0.000 2.079 113 L HA -0.095 4.295 4.340 0.083 0.000 0.210 113 L C 1.512 178.366 176.870 -0.027 0.000 1.081 113 L CA 1.867 56.669 54.840 -0.063 0.000 0.752 113 L CB -1.274 40.721 42.059 -0.106 0.000 0.896 113 L HN 0.517 nan 8.230 nan 0.000 0.433 114 N N -0.407 118.279 118.700 -0.022 0.000 2.060 114 N HA -0.279 4.511 4.740 0.083 0.000 0.195 114 N C 1.432 176.958 175.510 0.028 0.000 1.028 114 N CA 1.980 55.039 53.050 0.015 0.000 0.861 114 N CB -0.315 38.186 38.487 0.023 0.000 1.029 114 N HN 0.564 nan 8.380 nan 0.000 0.428 115 N N 0.234 118.947 118.700 0.021 0.000 2.166 115 N HA -0.109 4.681 4.740 0.083 0.000 0.186 115 N C 1.432 176.964 175.510 0.038 0.000 1.019 115 N CA 0.753 53.821 53.050 0.029 0.000 0.856 115 N CB -0.040 38.463 38.487 0.026 0.000 0.993 115 N HN 0.147 nan 8.380 nan 0.000 0.426 116 I N 0.152 120.746 120.570 0.040 0.000 2.315 116 I HA -0.168 4.052 4.170 0.083 0.000 0.248 116 I C 1.786 177.948 176.117 0.076 0.000 1.117 116 I CA 0.873 62.213 61.300 0.066 0.000 1.404 116 I CB 0.012 38.060 38.000 0.080 0.000 1.071 116 I HN 0.009 nan 8.210 nan 0.000 0.419 117 V N 0.336 120.285 119.914 0.059 0.000 2.500 117 V HA -0.092 4.077 4.120 0.083 0.000 0.243 117 V C 0.978 177.105 176.094 0.055 0.000 1.039 117 V CA 0.508 62.845 62.300 0.062 0.000 1.053 117 V CB -1.149 30.704 31.823 0.051 0.000 0.695 117 V HN 0.594 nan 8.190 nan 0.000 0.463 118 K N 0.399 120.829 120.400 0.051 0.000 3.602 118 K HA -0.335 4.035 4.320 0.083 0.000 0.274 118 K C 0.439 177.067 176.600 0.047 0.000 0.864 118 K CA 0.523 56.839 56.287 0.049 0.000 0.682 118 K CB -2.821 29.704 32.500 0.043 0.000 1.576 118 K HN 0.575 nan 8.250 nan 0.000 0.447 119 C N -1.943 117.387 119.300 0.051 0.000 4.473 119 C HA -0.180 4.330 4.460 0.083 0.000 0.272 119 C C 0.553 175.562 174.990 0.032 0.000 1.434 119 C CA 1.155 60.198 59.018 0.042 0.000 1.761 119 C CB -1.811 25.953 27.740 0.040 0.000 1.564 119 C HN 0.824 nan 8.230 nan 0.000 0.725 120 Q N 0.470 120.293 119.800 0.037 0.000 2.222 120 Q HA 0.431 4.821 4.340 0.083 0.000 0.252 120 Q C 0.093 176.117 176.000 0.041 0.000 0.926 120 Q CA -0.182 55.642 55.803 0.034 0.000 0.899 120 Q CB 1.015 29.774 28.738 0.035 0.000 1.250 120 Q HN 0.565 nan 8.270 nan 0.000 0.441 121 K N 1.654 122.076 120.400 0.037 0.000 2.448 121 K HA 0.147 4.517 4.320 0.083 0.000 0.278 121 K C 0.081 176.719 176.600 0.065 0.000 1.009 121 K CA 0.080 56.394 56.287 0.045 0.000 0.995 121 K CB 0.358 32.881 32.500 0.039 0.000 0.917 121 K HN 0.354 nan 8.250 nan 0.000 0.481 122 L N 2.007 123.281 121.223 0.086 0.000 2.439 122 L HA 0.166 4.556 4.340 0.083 0.000 0.261 122 L C 1.152 178.095 176.870 0.122 0.000 1.153 122 L CA -0.692 54.229 54.840 0.136 0.000 0.808 122 L CB 0.854 43.027 42.059 0.190 0.000 1.126 122 L HN 0.764 nan 8.230 nan 0.000 0.460 123 T N -3.197 111.440 114.554 0.139 0.000 2.860 123 T HA -0.021 4.379 4.350 0.083 0.000 0.299 123 T C 0.700 175.488 174.700 0.147 0.000 1.045 123 T CA -0.404 61.766 62.100 0.116 0.000 1.071 123 T CB 1.060 69.983 68.868 0.092 0.000 0.985 123 T HN 0.705 nan 8.240 nan 0.000 0.537 124 D N 0.503 120.978 120.400 0.124 0.000 2.123 124 D HA -0.142 4.548 4.640 0.083 0.000 0.196 124 D C 1.510 177.894 176.300 0.140 0.000 0.992 124 D CA 1.401 55.490 54.000 0.148 0.000 0.833 124 D CB -0.162 40.721 40.800 0.137 0.000 0.954 124 D HN 0.626 nan 8.370 nan 0.000 0.455 125 D N -1.197 119.277 120.400 0.124 0.000 2.149 125 D HA -0.176 4.514 4.640 0.083 0.000 0.198 125 D C 1.778 178.234 176.300 0.260 0.000 0.990 125 D CA 0.964 55.052 54.000 0.147 0.000 0.839 125 D CB -0.347 40.517 40.800 0.106 0.000 0.948 125 D HN 0.383 nan 8.370 nan 0.000 0.460 126 H N 0.304 119.453 119.070 0.133 0.000 2.357 126 H HA -0.007 4.600 4.556 0.084 0.000 0.301 126 H C 2.066 177.499 175.328 0.174 0.000 1.082 126 H CA 0.863 57.009 56.048 0.163 0.000 1.342 126 H CB -0.292 29.539 29.762 0.116 0.000 1.389 126 H HN -0.109 nan 8.280 nan 0.000 0.511 127 V N 0.707 120.713 119.914 0.154 0.000 2.287 127 V HA -0.322 3.848 4.120 0.083 0.000 0.248 127 V C 2.353 178.564 176.094 0.194 0.000 1.053 127 V CA 2.235 64.609 62.300 0.124 0.000 1.027 127 V CB -0.577 31.352 31.823 0.178 0.000 0.646 127 V HN 0.501 nan 8.190 nan 0.000 0.447 128 Q N -1.257 118.650 119.800 0.178 0.000 2.061 128 Q HA -0.241 4.149 4.340 0.083 0.000 0.204 128 Q C 2.187 178.358 176.000 0.286 0.000 0.984 128 Q CA 2.196 58.103 55.803 0.173 0.000 0.846 128 Q CB -0.309 28.436 28.738 0.012 0.000 0.902 128 Q HN 0.637 nan 8.270 nan 0.000 0.421 129 F N 0.954 120.827 119.950 -0.128 0.000 2.113 129 F HA -0.151 4.426 4.527 0.084 0.000 0.297 129 F C 1.749 177.397 175.800 -0.254 0.000 1.103 129 F CA 1.218 58.913 58.000 -0.510 0.000 1.248 129 F CB -0.300 38.470 39.000 -0.383 0.000 0.999 129 F HN -0.021 nan 8.300 nan 0.000 0.475 130 L N -0.440 120.614 121.223 -0.281 0.000 2.027 130 L HA -0.233 4.157 4.340 0.083 0.000 0.206 130 L C 2.451 179.176 176.870 -0.242 0.000 1.074 130 L CA 0.729 55.345 54.840 -0.373 0.000 0.745 130 L CB -0.661 41.206 42.059 -0.320 0.000 0.898 130 L HN 0.087 nan 8.230 nan 0.000 0.433 131 I N -0.895 119.646 120.570 -0.049 0.000 2.286 131 I HA -0.316 3.904 4.170 0.083 0.000 0.248 131 I C 2.493 178.500 176.117 -0.184 0.000 1.115 131 I CA 1.522 62.829 61.300 0.012 0.000 1.392 131 I CB -1.279 36.899 38.000 0.296 0.000 1.065 131 I HN 0.265 nan 8.210 nan 0.000 0.418 132 Y N 2.227 122.317 120.300 -0.349 0.000 2.128 132 Y HA -0.300 4.300 4.550 0.084 0.000 0.284 132 Y C 2.753 178.384 175.900 -0.450 0.000 1.154 132 Y CA 2.010 59.703 58.100 -0.679 0.000 1.149 132 Y CB -0.411 37.788 38.460 -0.435 0.000 0.976 132 Y HN 0.232 nan 8.280 nan 0.000 0.505 133 Q N -0.071 119.441 119.800 -0.481 0.000 2.084 133 Q HA -0.180 4.210 4.340 0.083 0.000 0.202 133 Q C 2.365 178.121 176.000 -0.406 0.000 0.978 133 Q CA 2.139 57.658 55.803 -0.472 0.000 0.844 133 Q CB -0.239 28.217 28.738 -0.471 0.000 0.898 133 Q HN 0.577 nan 8.270 nan 0.000 0.426 134 I N 0.637 120.993 120.570 -0.356 0.000 2.127 134 I HA -0.325 3.895 4.170 0.083 0.000 0.241 134 I C 2.207 178.131 176.117 -0.321 0.000 1.075 134 I CA 1.235 62.357 61.300 -0.297 0.000 1.334 134 I CB -0.330 37.526 38.000 -0.239 0.000 1.040 134 I HN 0.208 nan 8.210 nan 0.000 0.405 135 L N 0.119 121.121 121.223 -0.368 0.000 2.083 135 L HA -0.213 4.177 4.340 0.083 0.000 0.209 135 L C 2.769 179.412 176.870 -0.379 0.000 1.083 135 L CA 1.223 55.850 54.840 -0.354 0.000 0.752 135 L CB -0.553 41.274 42.059 -0.387 0.000 0.899 135 L HN 0.225 nan 8.230 nan 0.000 0.433 136 R N 0.194 120.394 120.500 -0.501 0.000 2.073 136 R HA -0.138 4.252 4.340 0.083 0.000 0.234 136 R C 2.290 178.420 176.300 -0.283 0.000 1.134 136 R CA 1.547 57.422 56.100 -0.374 0.000 0.952 136 R CB -0.498 29.527 30.300 -0.458 0.000 0.850 136 R HN 0.367 nan 8.270 nan 0.000 0.433 137 G N 0.702 109.307 108.800 -0.325 0.000 2.422 137 G HA2 -0.212 3.798 3.960 0.083 0.000 0.218 137 G HA3 -0.212 3.798 3.960 0.083 0.000 0.218 137 G C 1.445 176.119 174.900 -0.377 0.000 1.146 137 G CA 0.479 45.294 45.100 -0.475 0.000 0.769 137 G HN 0.228 nan 8.290 nan 0.000 0.547 138 L N 0.130 121.142 121.223 -0.351 0.000 2.093 138 L HA -0.031 4.359 4.340 0.083 0.000 0.208 138 L C 2.820 179.415 176.870 -0.458 0.000 1.085 138 L CA 1.444 56.002 54.840 -0.469 0.000 0.755 138 L CB -0.300 41.471 42.059 -0.480 0.000 0.904 138 L HN 0.273 nan 8.230 nan 0.000 0.435 139 K N -0.220 120.026 120.400 -0.256 0.000 2.063 139 K HA -0.282 4.088 4.320 0.083 0.000 0.208 139 K C 2.274 178.834 176.600 -0.066 0.000 1.048 139 K CA 1.820 58.044 56.287 -0.104 0.000 0.928 139 K CB -0.329 32.141 32.500 -0.049 0.000 0.713 139 K HN 0.167 nan 8.250 nan 0.000 0.442 140 Y N 1.369 121.512 120.300 -0.262 0.000 2.114 140 Y HA -0.196 4.404 4.550 0.082 0.000 0.284 140 Y C 1.908 177.722 175.900 -0.144 0.000 1.143 140 Y CA 1.910 59.875 58.100 -0.225 0.000 1.135 140 Y CB -0.201 37.951 38.460 -0.514 0.000 0.980 140 Y HN 0.007 nan 8.280 nan 0.000 0.499 141 I N -0.235 120.295 120.570 -0.067 0.000 2.151 141 I HA -0.428 3.792 4.170 0.083 0.000 0.243 141 I C 2.288 178.402 176.117 -0.005 0.000 1.080 141 I CA 2.131 63.393 61.300 -0.063 0.000 1.339 141 I CB -0.694 37.278 38.000 -0.047 0.000 1.039 141 I HN 0.382 nan 8.210 nan 0.000 0.409 142 H N -0.213 118.828 119.070 -0.049 0.000 2.421 142 H HA -0.137 4.469 4.556 0.083 0.000 0.298 142 H C 2.514 177.815 175.328 -0.046 0.000 1.087 142 H CA 1.208 57.239 56.048 -0.029 0.000 1.330 142 H CB 0.015 29.769 29.762 -0.013 0.000 1.388 142 H HN 0.407 nan 8.280 nan 0.000 0.526 143 S N 0.719 116.441 115.700 0.037 0.000 2.447 143 S HA -0.058 4.462 4.470 0.083 0.000 0.233 143 S C 2.085 176.659 174.600 -0.043 0.000 1.006 143 S CA 0.623 58.811 58.200 -0.019 0.000 0.957 143 S CB -0.043 63.120 63.200 -0.061 0.000 0.773 143 S HN 0.411 nan 8.310 nan 0.000 0.507 144 A N 0.803 123.575 122.820 -0.081 0.000 2.259 144 A HA 0.256 4.626 4.320 0.083 0.000 0.208 144 A C 0.813 178.429 177.584 0.054 0.000 1.201 144 A CA 0.561 52.587 52.037 -0.019 0.000 0.824 144 A CB -0.713 18.241 19.000 -0.077 0.000 0.838 144 A HN 0.474 nan 8.150 nan 0.000 0.485 145 D N -1.235 119.195 120.400 0.050 0.000 2.746 145 D HA -0.145 4.545 4.640 0.083 0.000 0.236 145 D C -0.498 175.849 176.300 0.079 0.000 1.129 145 D CA 0.817 54.849 54.000 0.054 0.000 0.691 145 D CB -1.590 39.234 40.800 0.040 0.000 1.077 145 D HN 0.517 nan 8.370 nan 0.000 0.432 146 I N 0.663 121.293 120.570 0.100 0.000 2.474 146 I HA 0.432 4.652 4.170 0.083 0.000 0.294 146 I C 0.676 176.892 176.117 0.164 0.000 1.005 146 I CA -0.945 60.423 61.300 0.113 0.000 1.113 146 I CB 1.688 39.736 38.000 0.080 0.000 1.289 146 I HN -0.082 nan 8.210 nan 0.000 0.436 147 I N 4.440 125.088 120.570 0.130 0.000 2.404 147 I HA 0.221 4.440 4.170 0.083 0.000 0.293 147 I C 0.794 177.004 176.117 0.155 0.000 0.992 147 I CA -0.454 60.944 61.300 0.163 0.000 1.149 147 I CB 1.835 39.891 38.000 0.094 0.000 1.315 147 I HN 0.683 nan 8.210 nan 0.000 0.446 148 H N 5.764 124.900 119.070 0.109 0.000 2.307 148 H HA 0.008 4.612 4.556 0.080 0.000 0.303 148 H C 0.997 176.340 175.328 0.026 0.000 1.073 148 H CA 2.024 58.100 56.048 0.047 0.000 1.338 148 H CB 0.293 30.066 29.762 0.018 0.000 1.389 148 H HN 0.612 nan 8.280 nan 0.000 0.503 149 R N -1.736 118.912 120.500 0.247 0.000 3.749 149 R HA -0.186 4.203 4.340 0.083 0.000 0.476 149 R C -0.392 175.996 176.300 0.147 0.000 0.814 149 R CA 1.283 57.447 56.100 0.106 0.000 1.494 149 R CB -1.686 28.622 30.300 0.013 0.000 2.164 149 R HN 0.421 nan 8.270 nan 0.000 0.473 150 D N 0.028 120.644 120.400 0.359 0.000 2.908 150 D HA 0.201 4.891 4.640 0.083 0.000 0.361 150 D C -1.121 175.255 176.300 0.127 0.000 1.416 150 D CA -0.418 53.719 54.000 0.229 0.000 0.796 150 D CB 0.422 41.320 40.800 0.164 0.000 1.185 150 D HN -0.025 nan 8.370 nan 0.000 0.451 151 L N 2.152 123.330 121.223 -0.075 0.000 2.462 151 L HA 0.315 4.705 4.340 0.083 0.000 0.272 151 L C 0.232 176.991 176.870 -0.186 0.000 1.166 151 L CA 0.785 55.426 54.840 -0.332 0.000 0.880 151 L CB 0.054 41.918 42.059 -0.325 0.000 1.142 151 L HN 0.205 nan 8.230 nan 0.000 0.473 152 K N 2.980 123.197 120.400 -0.306 0.000 2.607 152 K HA 0.473 4.842 4.320 0.083 0.000 0.287 152 K C -2.754 173.569 176.600 -0.463 0.000 0.996 152 K CA -1.539 54.428 56.287 -0.532 0.000 0.876 152 K CB 0.807 33.078 32.500 -0.381 0.000 1.496 152 K HN 0.007 nan 8.250 nan 0.000 0.415 153 P HA -0.256 nan 4.420 nan 0.000 0.216 153 P C 1.297 178.476 177.300 -0.201 0.000 1.150 153 P CA 2.057 64.977 63.100 -0.299 0.000 0.843 153 P CB 0.048 31.616 31.700 -0.221 0.000 0.787 154 S N -1.855 113.739 115.700 -0.177 0.000 2.474 154 S HA -0.086 4.434 4.470 0.083 0.000 0.235 154 S C 1.500 176.012 174.600 -0.146 0.000 0.997 154 S CA 0.972 59.102 58.200 -0.116 0.000 0.949 154 S CB -1.350 61.807 63.200 -0.071 0.000 0.766 154 S HN 0.233 nan 8.310 nan 0.000 0.517 155 N N 0.438 119.025 118.700 -0.188 0.000 2.268 155 N HA 0.331 5.121 4.740 0.083 0.000 0.204 155 N C -1.027 174.335 175.510 -0.247 0.000 1.124 155 N CA -0.077 52.840 53.050 -0.222 0.000 0.838 155 N CB 0.200 38.587 38.487 -0.166 0.000 0.994 155 N HN 0.374 nan 8.380 nan 0.000 0.489 156 L N 1.179 122.270 121.223 -0.219 0.000 2.345 156 L HA 0.561 4.951 4.340 0.083 0.000 0.274 156 L C -0.451 176.322 176.870 -0.162 0.000 0.999 156 L CA -0.768 53.950 54.840 -0.203 0.000 0.849 156 L CB 1.607 43.543 42.059 -0.205 0.000 1.220 156 L HN -0.090 nan 8.230 nan 0.000 0.422 157 A N 3.790 126.517 122.820 -0.156 0.000 2.309 157 A HA 0.821 5.191 4.320 0.083 0.000 0.298 157 A C -0.396 177.130 177.584 -0.096 0.000 1.165 157 A CA -0.400 51.573 52.037 -0.108 0.000 0.821 157 A CB 1.079 20.023 19.000 -0.093 0.000 1.102 157 A HN 0.423 nan 8.150 nan 0.000 0.500 158 V N 3.731 123.608 119.914 -0.062 0.000 2.612 158 V HA 0.277 4.446 4.120 0.083 0.000 0.301 158 V C -0.278 175.809 176.094 -0.011 0.000 1.059 158 V CA -1.057 61.213 62.300 -0.050 0.000 0.886 158 V CB 1.496 33.291 31.823 -0.048 0.000 1.007 158 V HN 1.111 nan 8.190 nan 0.000 0.426 159 N N 3.116 121.812 118.700 -0.006 0.000 2.374 159 N HA 0.199 4.989 4.740 0.083 0.000 0.284 159 N C 0.638 176.173 175.510 0.041 0.000 1.280 159 N CA -0.399 52.661 53.050 0.017 0.000 0.963 159 N CB 0.501 38.991 38.487 0.006 0.000 1.141 159 N HN 0.594 nan 8.380 nan 0.000 0.565 160 E N -1.466 118.760 120.200 0.044 0.000 2.478 160 E HA -0.063 4.337 4.350 0.083 0.000 0.198 160 E C -0.276 176.361 176.600 0.063 0.000 1.046 160 E CA 0.597 57.027 56.400 0.050 0.000 0.870 160 E CB -0.075 29.649 29.700 0.040 0.000 0.818 160 E HN 0.517 nan 8.360 nan 0.000 0.527 161 D N -0.396 120.047 120.400 0.072 0.000 2.342 161 D HA 0.022 4.712 4.640 0.083 0.000 0.221 161 D C 0.690 177.099 176.300 0.182 0.000 1.101 161 D CA -0.041 54.018 54.000 0.098 0.000 0.837 161 D CB 0.198 41.045 40.800 0.078 0.000 0.938 161 D HN 0.060 nan 8.370 nan 0.000 0.508 162 C N 1.464 120.870 119.300 0.177 0.000 4.465 162 C HA -0.202 4.307 4.460 0.083 0.000 0.274 162 C C 0.239 175.296 174.990 0.112 0.000 1.337 162 C CA -0.015 59.150 59.018 0.245 0.000 1.822 162 C CB -2.354 25.698 27.740 0.520 0.000 1.357 162 C HN 0.328 nan 8.230 nan 0.000 0.753 163 E N 0.473 120.705 120.200 0.053 0.000 2.259 163 E HA 0.489 4.889 4.350 0.083 0.000 0.281 163 E C -0.039 176.486 176.600 -0.125 0.000 1.037 163 E CA 0.015 56.382 56.400 -0.055 0.000 0.854 163 E CB 1.061 30.753 29.700 -0.015 0.000 1.051 163 E HN 0.622 nan 8.360 nan 0.000 0.409 164 L N 3.171 124.269 121.223 -0.209 0.000 2.334 164 L HA 0.473 4.863 4.340 0.083 0.000 0.276 164 L C -1.032 175.733 176.870 -0.175 0.000 1.014 164 L CA -0.525 54.193 54.840 -0.203 0.000 0.815 164 L CB 0.855 42.747 42.059 -0.277 0.000 1.268 164 L HN 0.387 nan 8.230 nan 0.000 0.428 165 K N 5.569 125.878 120.400 -0.152 0.000 2.427 165 K HA 0.499 4.869 4.320 0.083 0.000 0.252 165 K C -1.218 175.289 176.600 -0.156 0.000 0.931 165 K CA -0.656 55.550 56.287 -0.134 0.000 0.793 165 K CB 2.439 34.879 32.500 -0.101 0.000 1.211 165 K HN 0.531 nan 8.250 nan 0.000 0.426 166 I N 4.663 125.143 120.570 -0.149 0.000 2.416 166 I HA 0.152 4.372 4.170 0.083 0.000 0.288 166 I C -0.039 175.996 176.117 -0.138 0.000 1.051 166 I CA -0.304 60.901 61.300 -0.158 0.000 1.375 166 I CB 0.284 38.200 38.000 -0.141 0.000 1.407 166 I HN 0.292 nan 8.210 nan 0.000 0.516 167 L N 5.305 126.409 121.223 -0.199 0.000 2.331 167 L HA 0.413 4.803 4.340 0.083 0.000 0.268 167 L C 0.221 176.991 176.870 -0.166 0.000 1.015 167 L CA -0.813 53.818 54.840 -0.348 0.000 0.807 167 L CB 1.189 42.764 42.059 -0.807 0.000 1.293 167 L HN 0.573 nan 8.230 nan 0.000 0.451 168 D N 0.139 120.401 120.400 -0.230 0.000 2.525 168 D HA 0.240 4.930 4.640 0.083 0.000 0.229 168 D C -0.466 175.872 176.300 0.062 0.000 1.202 168 D CA -0.068 53.893 54.000 -0.065 0.000 0.828 168 D CB -0.032 40.774 40.800 0.009 0.000 1.008 168 D HN 0.360 nan 8.370 nan 0.000 0.493 169 F N -3.136 116.784 119.950 -0.051 0.000 2.890 169 F HA 0.602 5.178 4.527 0.082 0.000 0.326 169 F C -0.571 175.181 175.800 -0.081 0.000 1.143 169 F CA -1.518 56.422 58.000 -0.101 0.000 0.906 169 F CB 0.606 39.492 39.000 -0.191 0.000 1.303 169 F HN -0.062 nan 8.300 nan 0.000 0.447 184 A N 2.091 124.160 122.820 -1.252 0.000 2.393 184 A HA 0.745 5.115 4.320 0.083 0.000 0.306 184 A C 0.680 177.958 177.584 -0.510 0.000 1.050 184 A CA 0.294 51.784 52.037 -0.911 0.000 0.724 184 A CB 1.698 19.962 19.000 -1.228 0.000 1.248 184 A HN 1.543 nan 8.150 nan 0.000 0.424 185 T N 0.944 115.382 114.554 -0.194 0.000 2.833 185 T HA -0.168 4.232 4.350 0.083 0.000 0.269 185 T C 2.029 176.777 174.700 0.080 0.000 1.054 185 T CA 2.057 64.167 62.100 0.017 0.000 1.135 185 T CB -0.320 68.560 68.868 0.020 0.000 0.869 185 T HN 0.811 nan 8.240 nan 0.000 0.466 186 R N -0.060 120.417 120.500 -0.038 0.000 2.159 186 R HA -0.112 4.278 4.340 0.083 0.000 0.237 186 R C 1.750 178.148 176.300 0.165 0.000 1.131 186 R CA 1.334 57.457 56.100 0.039 0.000 0.982 186 R CB -0.637 29.671 30.300 0.014 0.000 0.868 186 R HN 0.362 nan 8.270 nan 0.000 0.453 187 W N 0.444 121.726 121.300 -0.030 0.000 2.465 187 W HA -0.036 4.669 4.660 0.074 0.000 0.268 187 W C 0.777 177.076 176.519 -0.367 0.000 1.242 187 W CA 0.306 57.500 57.345 -0.251 0.000 1.248 187 W CB -0.502 28.661 29.460 -0.495 0.000 1.118 187 W HN 0.185 nan 8.180 nan 0.000 0.587 188 Y N -0.851 119.669 120.300 0.367 0.000 2.467 188 Y HA 0.259 4.859 4.550 0.083 0.000 0.250 188 Y C 1.088 177.191 175.900 0.338 0.000 1.155 188 Y CA -0.398 57.888 58.100 0.310 0.000 1.249 188 Y CB -0.221 38.351 38.460 0.185 0.000 1.146 188 Y HN -0.389 nan 8.280 nan 0.000 0.524 189 R N 1.228 121.929 120.500 0.336 0.000 2.390 189 R HA 0.549 4.939 4.340 0.083 0.000 0.291 189 R C 0.242 176.559 176.300 0.029 0.000 1.070 189 R CA -0.409 55.796 56.100 0.175 0.000 1.014 189 R CB 0.824 31.155 30.300 0.052 0.000 1.007 189 R HN 0.140 nan 8.270 nan 0.000 0.466 190 A N 4.902 127.620 122.820 -0.171 0.000 2.483 190 A HA 0.133 4.503 4.320 0.083 0.000 0.238 190 A C -1.328 175.868 177.584 -0.646 0.000 1.070 190 A CA -1.155 50.432 52.037 -0.750 0.000 0.770 190 A CB -0.000 18.741 19.000 -0.431 0.000 1.008 190 A HN 0.577 nan 8.150 nan 0.000 0.497 191 P HA -0.229 nan 4.420 nan 0.000 0.216 191 P C 1.071 178.250 177.300 -0.202 0.000 1.150 191 P CA 1.686 64.497 63.100 -0.482 0.000 0.837 191 P CB 0.034 31.421 31.700 -0.522 0.000 0.786 192 E N 0.493 120.583 120.200 -0.184 0.000 2.150 192 E HA -0.130 4.270 4.350 0.083 0.000 0.193 192 E C 2.167 178.938 176.600 0.284 0.000 0.985 192 E CA 0.932 57.404 56.400 0.120 0.000 0.814 192 E CB -1.146 28.502 29.700 -0.086 0.000 0.752 192 E HN 0.302 nan 8.360 nan 0.000 0.466 193 I N 0.840 121.403 120.570 -0.011 0.000 2.252 193 I HA -0.210 4.010 4.170 0.083 0.000 0.245 193 I C 2.619 178.763 176.117 0.046 0.000 1.102 193 I CA 0.893 62.126 61.300 -0.113 0.000 1.385 193 I CB -0.297 37.476 38.000 -0.378 0.000 1.064 193 I HN 0.028 nan 8.210 nan 0.000 0.414 194 M N 0.137 119.723 119.600 -0.024 0.000 2.267 194 M HA -0.158 4.372 4.480 0.083 0.000 0.263 194 M C 1.985 178.388 176.300 0.172 0.000 1.063 194 M CA 1.664 56.954 55.300 -0.015 0.000 1.090 194 M CB -0.869 31.586 32.600 -0.242 0.000 1.392 194 M HN 0.287 nan 8.290 nan 0.000 0.422 195 L N -0.568 120.749 121.223 0.156 0.000 2.628 195 L HA 0.104 4.494 4.340 0.083 0.000 0.229 195 L C 0.384 177.343 176.870 0.149 0.000 1.137 195 L CA -0.241 54.693 54.840 0.157 0.000 0.909 195 L CB -0.439 41.727 42.059 0.178 0.000 1.137 195 L HN 0.340 nan 8.230 nan 0.000 0.470 196 N N -0.510 118.318 118.700 0.214 0.000 2.735 196 N HA -0.273 4.516 4.740 0.083 0.000 0.248 196 N C 0.825 176.414 175.510 0.132 0.000 1.083 196 N CA 0.353 53.517 53.050 0.189 0.000 0.703 196 N CB -1.066 37.460 38.487 0.065 0.000 1.005 196 N HN 0.482 nan 8.380 nan 0.000 0.550 197 W N 0.064 121.397 121.300 0.055 0.000 2.350 197 W HA -0.236 4.459 4.660 0.060 0.000 0.289 197 W C 2.281 178.496 176.519 -0.507 0.000 1.215 197 W CA 3.604 60.862 57.345 -0.145 0.000 1.236 197 W CB -0.692 28.763 29.460 -0.007 0.000 1.130 197 W HN 0.564 nan 8.180 nan 0.000 0.541 198 M N -0.524 118.767 119.600 -0.516 0.000 2.920 198 M HA -0.282 4.247 4.480 0.083 0.000 0.186 198 M C 0.267 176.135 176.300 -0.721 0.000 0.634 198 M CA 2.524 57.402 55.300 -0.703 0.000 0.709 198 M CB -3.351 29.049 32.600 -0.333 0.000 2.552 198 M HN 0.516 nan 8.290 nan 0.000 0.289 199 H N -2.210 116.609 119.070 -0.418 0.000 2.486 199 H HA 0.622 5.233 4.556 0.092 0.000 0.239 199 H C -0.924 174.236 175.328 -0.281 0.000 1.480 199 H CA -0.838 55.042 56.048 -0.278 0.000 1.324 199 H CB -0.628 29.091 29.762 -0.072 0.000 1.486 199 H HN 0.684 nan 8.280 nan 0.000 0.544 200 Y N 1.177 121.548 120.300 0.118 0.000 2.411 200 Y HA -0.009 4.572 4.550 0.051 0.000 0.333 200 Y C 1.191 177.082 175.900 -0.014 0.000 1.186 200 Y CA -0.302 57.813 58.100 0.024 0.000 1.381 200 Y CB 0.271 38.741 38.460 0.016 0.000 1.273 200 Y HN 0.560 nan 8.280 nan 0.000 0.546 201 N N 1.844 120.611 118.700 0.110 0.000 2.513 201 N HA 0.020 4.810 4.740 0.083 0.000 0.274 201 N C 0.550 176.047 175.510 -0.022 0.000 1.189 201 N CA -0.088 52.966 53.050 0.007 0.000 0.975 201 N CB 0.965 39.434 38.487 -0.030 0.000 1.157 201 N HN 0.736 nan 8.380 nan 0.000 0.465 202 Q N 0.065 119.783 119.800 -0.137 0.000 2.308 202 Q HA -0.139 4.251 4.340 0.083 0.000 0.209 202 Q C 1.275 177.152 176.000 -0.206 0.000 0.985 202 Q CA 1.698 57.286 55.803 -0.359 0.000 0.881 202 Q CB -0.250 28.015 28.738 -0.789 0.000 0.917 202 Q HN 0.767 nan 8.270 nan 0.000 0.443 203 T N -1.827 112.686 114.554 -0.069 0.000 3.163 203 T HA -0.005 4.395 4.350 0.083 0.000 0.260 203 T C 1.853 176.613 174.700 0.101 0.000 1.156 203 T CA 0.680 62.807 62.100 0.046 0.000 1.072 203 T CB -0.497 68.402 68.868 0.052 0.000 0.937 203 T HN 0.266 nan 8.240 nan 0.000 0.528 204 V N -0.086 119.864 119.914 0.060 0.000 2.469 204 V HA -0.155 4.015 4.120 0.083 0.000 0.251 204 V C 2.028 178.217 176.094 0.158 0.000 1.064 204 V CA 1.933 64.274 62.300 0.067 0.000 1.066 204 V CB -0.728 31.067 31.823 -0.047 0.000 0.667 204 V HN 0.274 nan 8.190 nan 0.000 0.461 205 D N 0.351 120.851 120.400 0.167 0.000 2.183 205 D HA 0.008 4.698 4.640 0.083 0.000 0.203 205 D C 2.184 178.585 176.300 0.169 0.000 0.969 205 D CA 1.125 55.236 54.000 0.184 0.000 0.842 205 D CB -0.034 40.932 40.800 0.276 0.000 0.957 205 D HN 0.420 nan 8.370 nan 0.000 0.484 206 I N 0.427 121.113 120.570 0.194 0.000 2.315 206 I HA -0.199 4.021 4.170 0.083 0.000 0.248 206 I C 2.360 178.578 176.117 0.169 0.000 1.117 206 I CA 0.612 62.002 61.300 0.151 0.000 1.404 206 I CB -0.990 37.097 38.000 0.144 0.000 1.071 206 I HN 0.265 nan 8.210 nan 0.000 0.419 207 W N 2.223 123.561 121.300 0.063 0.000 2.317 207 W HA -0.288 4.440 4.660 0.115 0.000 0.318 207 W C 2.549 179.136 176.519 0.115 0.000 1.227 207 W CA 2.170 59.567 57.345 0.087 0.000 1.269 207 W CB -0.331 29.169 29.460 0.066 0.000 1.155 207 W HN 0.113 nan 8.180 nan 0.000 0.484 208 S N 0.686 116.571 115.700 0.308 0.000 2.368 208 S HA -0.196 4.324 4.470 0.083 0.000 0.225 208 S C 1.831 176.488 174.600 0.094 0.000 1.030 208 S CA 1.738 60.081 58.200 0.239 0.000 0.999 208 S CB -0.857 62.457 63.200 0.190 0.000 0.844 208 S HN 0.150 nan 8.310 nan 0.000 0.459 209 V N 1.885 121.818 119.914 0.032 0.000 2.287 209 V HA -0.185 3.985 4.120 0.083 0.000 0.248 209 V C 2.670 178.732 176.094 -0.053 0.000 1.053 209 V CA 1.983 64.269 62.300 -0.024 0.000 1.027 209 V CB -1.630 30.175 31.823 -0.029 0.000 0.646 209 V HN 0.591 nan 8.190 nan 0.000 0.447 210 G N -1.004 107.736 108.800 -0.099 0.000 2.446 210 G HA2 -0.298 3.711 3.960 0.083 0.000 0.217 210 G HA3 -0.298 3.711 3.960 0.083 0.000 0.217 210 G C 1.745 176.516 174.900 -0.216 0.000 1.168 210 G CA 1.423 46.408 45.100 -0.191 0.000 0.771 210 G HN 0.544 nan 8.290 nan 0.000 0.551 211 C N 0.255 119.442 119.300 -0.189 0.000 2.413 211 C HA 0.018 4.527 4.460 0.083 0.000 0.276 211 C C 2.849 177.873 174.990 0.056 0.000 1.248 211 C CA 0.566 59.532 59.018 -0.087 0.000 1.742 211 C CB -1.021 26.775 27.740 0.094 0.000 2.017 211 C HN 0.475 nan 8.230 nan 0.000 0.481 212 I N 0.264 120.900 120.570 0.111 0.000 2.202 212 I HA -0.257 3.962 4.170 0.083 0.000 0.242 212 I C 2.664 178.772 176.117 -0.014 0.000 1.091 212 I CA 1.668 63.014 61.300 0.077 0.000 1.368 212 I CB -0.460 37.520 38.000 -0.032 0.000 1.058 212 I HN 0.348 nan 8.210 nan 0.000 0.410 213 M N 0.777 120.338 119.600 -0.066 0.000 2.108 213 M HA -0.242 4.287 4.480 0.083 0.000 0.261 213 M C 2.407 178.608 176.300 -0.165 0.000 1.066 213 M CA 2.275 57.517 55.300 -0.097 0.000 1.107 213 M CB -0.143 32.387 32.600 -0.117 0.000 1.356 213 M HN 0.270 nan 8.290 nan 0.000 0.406 214 A N -0.035 122.641 122.820 -0.241 0.000 1.883 214 A HA -0.259 4.110 4.320 0.083 0.000 0.217 214 A C 1.953 179.464 177.584 -0.122 0.000 1.186 214 A CA 2.144 53.996 52.037 -0.308 0.000 0.624 214 A CB -0.992 17.817 19.000 -0.319 0.000 0.822 214 A HN 0.730 nan 8.150 nan 0.000 0.444 215 E N -0.164 119.994 120.200 -0.071 0.000 2.077 215 E HA -0.157 4.243 4.350 0.083 0.000 0.193 215 E C 1.927 178.527 176.600 -0.000 0.000 0.989 215 E CA 1.088 57.477 56.400 -0.017 0.000 0.800 215 E CB -0.219 29.514 29.700 0.055 0.000 0.746 215 E HN 0.640 nan 8.360 nan 0.000 0.452 216 L N 0.418 121.638 121.223 -0.005 0.000 2.083 216 L HA -0.197 4.193 4.340 0.083 0.000 0.209 216 L C 2.511 179.390 176.870 0.016 0.000 1.083 216 L CA 0.834 55.679 54.840 0.009 0.000 0.752 216 L CB -0.351 41.707 42.059 -0.000 0.000 0.899 216 L HN 0.266 nan 8.230 nan 0.000 0.433 217 L N -0.673 120.542 121.223 -0.014 0.000 2.109 217 L HA -0.122 4.268 4.340 0.083 0.000 0.207 217 L C 2.632 179.515 176.870 0.022 0.000 1.086 217 L CA 1.724 56.562 54.840 -0.003 0.000 0.760 217 L CB -0.540 41.478 42.059 -0.069 0.000 0.910 217 L HN 0.425 nan 8.230 nan 0.000 0.437 218 T N -4.882 109.685 114.554 0.021 0.000 3.015 218 T HA 0.213 4.612 4.350 0.083 0.000 0.250 218 T C 1.512 176.219 174.700 0.011 0.000 1.057 218 T CA 0.506 62.626 62.100 0.032 0.000 1.066 218 T CB 0.639 69.535 68.868 0.048 0.000 0.959 218 T HN 0.380 nan 8.240 nan 0.000 0.488 219 G N 2.205 111.011 108.800 0.010 0.000 2.148 219 G HA2 -0.243 3.767 3.960 0.083 0.000 0.254 219 G HA3 -0.243 3.767 3.960 0.083 0.000 0.254 219 G C 0.015 174.910 174.900 -0.008 0.000 0.981 219 G CA 0.097 45.203 45.100 0.010 0.000 0.670 219 G HN 0.785 nan 8.290 nan 0.000 0.528 220 R N 0.001 120.482 120.500 -0.032 0.000 2.628 220 R HA 0.536 4.926 4.340 0.083 0.000 0.288 220 R C -0.362 175.867 176.300 -0.119 0.000 0.980 220 R CA -0.683 55.371 56.100 -0.077 0.000 0.891 220 R CB 1.132 31.372 30.300 -0.100 0.000 1.188 220 R HN 0.103 nan 8.270 nan 0.000 0.450 221 T N 2.952 117.399 114.554 -0.179 0.000 2.908 221 T HA -0.043 4.356 4.350 0.083 0.000 0.301 221 T C 1.384 175.866 174.700 -0.364 0.000 1.019 221 T CA -0.100 61.828 62.100 -0.287 0.000 1.152 221 T CB 0.474 69.001 68.868 -0.569 0.000 0.966 221 T HN 0.389 nan 8.240 nan 0.000 0.540 222 L N 2.963 123.941 121.223 -0.409 0.000 2.027 222 L HA 0.236 4.626 4.340 0.083 0.000 0.206 222 L C 0.514 176.942 176.870 -0.736 0.000 1.074 222 L CA 1.681 56.143 54.840 -0.630 0.000 0.745 222 L CB -0.147 41.402 42.059 -0.850 0.000 0.898 222 L HN 0.711 nan 8.230 nan 0.000 0.433 223 F N 1.029 120.806 119.950 -0.289 0.000 2.531 223 F HA 0.356 4.942 4.527 0.099 0.000 0.333 223 F C -2.026 173.489 175.800 -0.475 0.000 1.292 223 F CA -1.609 56.241 58.000 -0.250 0.000 1.184 223 F CB 0.656 39.611 39.000 -0.075 0.000 1.426 223 F HN 0.017 nan 8.300 nan 0.000 0.559 224 P HA 0.115 nan 4.420 nan 0.000 0.225 224 P C 0.527 177.600 177.300 -0.379 0.000 1.813 224 P CA 0.208 62.625 63.100 -1.139 0.000 1.013 224 P CB 0.315 31.417 31.700 -0.996 0.000 1.961 225 G N 1.554 110.337 108.800 -0.028 0.000 2.432 225 G HA2 0.140 4.150 3.960 0.083 0.000 0.239 225 G HA3 0.140 4.150 3.960 0.083 0.000 0.239 225 G C 1.245 176.334 174.900 0.315 0.000 1.291 225 G CA -0.042 45.161 45.100 0.173 0.000 0.863 225 G HN 0.361 nan 8.290 nan 0.000 0.560 226 T N -1.372 113.295 114.554 0.189 0.000 3.014 226 T HA 0.099 4.499 4.350 0.083 0.000 0.263 226 T C 0.590 175.382 174.700 0.153 0.000 1.078 226 T CA 1.194 63.402 62.100 0.181 0.000 1.135 226 T CB -0.106 68.829 68.868 0.113 0.000 0.895 226 T HN 0.687 nan 8.240 nan 0.000 0.480 227 D N -1.340 119.141 120.400 0.136 0.000 2.825 227 D HA 0.223 4.912 4.640 0.083 0.000 0.327 227 D C 0.550 176.930 176.300 0.133 0.000 1.277 227 D CA -0.820 53.255 54.000 0.126 0.000 0.950 227 D CB 0.316 41.176 40.800 0.101 0.000 1.438 227 D HN -0.018 nan 8.370 nan 0.000 0.526 228 H N -0.839 118.254 119.070 0.038 0.000 2.321 228 H HA 0.041 4.575 4.556 -0.036 0.000 0.300 228 H C 1.665 177.003 175.328 0.016 0.000 1.087 228 H CA 1.975 58.038 56.048 0.025 0.000 1.319 228 H CB 0.090 29.856 29.762 0.005 0.000 1.379 228 H HN 0.285 nan 8.280 nan 0.000 0.501 229 I N 0.391 121.033 120.570 0.120 0.000 2.353 229 I HA -0.182 4.038 4.170 0.083 0.000 0.248 229 I C 1.980 178.113 176.117 0.027 0.000 1.119 229 I CA 1.269 62.600 61.300 0.051 0.000 1.417 229 I CB -0.998 37.028 38.000 0.043 0.000 1.078 229 I HN 0.375 nan 8.210 nan 0.000 0.421 230 D N 0.608 121.036 120.400 0.046 0.000 2.133 230 D HA -0.275 4.415 4.640 0.083 0.000 0.195 230 D C 2.138 178.454 176.300 0.027 0.000 0.997 230 D CA 1.421 55.447 54.000 0.044 0.000 0.840 230 D CB 0.111 40.949 40.800 0.064 0.000 0.947 230 D HN 0.139 nan 8.370 nan 0.000 0.452 231 Q N -0.006 119.805 119.800 0.018 0.000 2.045 231 Q HA -0.128 4.262 4.340 0.083 0.000 0.206 231 Q C 2.250 178.197 176.000 -0.088 0.000 0.991 231 Q CA 1.533 57.331 55.803 -0.008 0.000 0.851 231 Q CB -0.518 28.200 28.738 -0.034 0.000 0.911 231 Q HN 0.427 nan 8.270 nan 0.000 0.418 232 L N 0.198 121.360 121.223 -0.102 0.000 2.046 232 L HA -0.200 4.190 4.340 0.083 0.000 0.208 232 L C 2.564 179.400 176.870 -0.056 0.000 1.077 232 L CA 1.743 56.522 54.840 -0.102 0.000 0.747 232 L CB -0.590 41.427 42.059 -0.070 0.000 0.896 232 L HN 0.253 nan 8.230 nan 0.000 0.432 233 K N 0.782 121.175 120.400 -0.012 0.000 2.032 233 K HA -0.194 4.176 4.320 0.083 0.000 0.209 233 K C 2.135 178.744 176.600 0.014 0.000 1.048 233 K CA 1.487 57.785 56.287 0.019 0.000 0.927 233 K CB -0.144 32.377 32.500 0.035 0.000 0.712 233 K HN 0.236 nan 8.250 nan 0.000 0.441 234 L N 0.820 122.052 121.223 0.014 0.000 2.046 234 L HA -0.182 4.207 4.340 0.083 0.000 0.208 234 L C 2.508 179.402 176.870 0.040 0.000 1.077 234 L CA 1.041 55.926 54.840 0.076 0.000 0.747 234 L CB -0.489 41.660 42.059 0.149 0.000 0.896 234 L HN 0.241 nan 8.230 nan 0.000 0.432 235 I N 0.095 120.505 120.570 -0.267 0.000 2.118 235 I HA -0.346 3.874 4.170 0.083 0.000 0.241 235 I C 2.447 178.527 176.117 -0.062 0.000 1.070 235 I CA 1.621 62.619 61.300 -0.503 0.000 1.327 235 I CB -0.292 37.401 38.000 -0.511 0.000 1.034 235 I HN 0.223 nan 8.210 nan 0.000 0.405 236 L N -0.086 121.128 121.223 -0.015 0.000 2.201 236 L HA -0.149 4.241 4.340 0.083 0.000 0.212 236 L C 2.672 179.592 176.870 0.083 0.000 1.105 236 L CA 0.965 55.836 54.840 0.052 0.000 0.775 236 L CB -0.564 41.523 42.059 0.046 0.000 0.913 236 L HN 0.192 nan 8.230 nan 0.000 0.440 237 R N -0.302 120.246 120.500 0.081 0.000 2.096 237 R HA -0.177 4.213 4.340 0.083 0.000 0.235 237 R C 2.183 178.549 176.300 0.109 0.000 1.127 237 R CA 1.224 57.374 56.100 0.083 0.000 0.968 237 R CB -0.299 30.041 30.300 0.066 0.000 0.861 237 R HN 0.200 nan 8.270 nan 0.000 0.440 238 L N 0.366 121.694 121.223 0.175 0.000 2.049 238 L HA -0.071 4.319 4.340 0.083 0.000 0.203 238 L C 1.935 178.971 176.870 0.277 0.000 1.074 238 L CA 1.439 56.393 54.840 0.190 0.000 0.749 238 L CB -0.023 42.202 42.059 0.276 0.000 0.907 238 L HN 0.054 nan 8.230 nan 0.000 0.439 239 V N -2.369 117.728 119.914 0.304 0.000 3.647 239 V HA 0.581 4.750 4.120 0.083 0.000 0.279 239 V C 0.901 177.118 176.094 0.206 0.000 1.314 239 V CA 0.085 62.585 62.300 0.332 0.000 1.125 239 V CB -1.181 30.887 31.823 0.408 0.000 0.907 239 V HN 0.612 nan 8.190 nan 0.000 0.434 240 G N 1.187 110.081 108.800 0.156 0.000 2.781 240 G HA2 -0.083 3.927 3.960 0.083 0.000 0.683 240 G HA3 -0.083 3.927 3.960 0.083 0.000 0.683 240 G C -0.190 174.763 174.900 0.087 0.000 1.390 240 G CA -0.230 44.933 45.100 0.105 0.000 0.850 240 G HN 1.349 nan 8.290 nan 0.000 0.557 241 T N -0.220 114.373 114.554 0.066 0.000 2.828 241 T HA 0.613 5.013 4.350 0.083 0.000 0.290 241 T C -2.179 172.556 174.700 0.059 0.000 1.019 241 T CA -0.846 61.289 62.100 0.059 0.000 1.031 241 T CB 1.238 70.130 68.868 0.041 0.000 1.001 241 T HN 0.559 nan 8.240 nan 0.000 0.531 242 P HA 0.258 nan 4.420 nan 0.000 0.262 242 P C 0.633 177.963 177.300 0.050 0.000 1.182 242 P CA 0.058 63.196 63.100 0.062 0.000 0.761 242 P CB 0.000 31.749 31.700 0.082 0.000 0.795 243 G N 1.926 110.753 108.800 0.045 0.000 2.651 243 G HA2 0.306 4.316 3.960 0.083 0.000 0.260 243 G HA3 0.306 4.316 3.960 0.083 0.000 0.260 243 G C 1.161 176.082 174.900 0.035 0.000 1.216 243 G CA 0.011 45.132 45.100 0.035 0.000 0.913 243 G HN 0.485 nan 8.290 nan 0.000 0.535 244 A N -0.619 122.217 122.820 0.028 0.000 1.902 244 A HA -0.047 4.323 4.320 0.083 0.000 0.217 244 A C 2.080 179.682 177.584 0.029 0.000 1.181 244 A CA 2.009 54.062 52.037 0.027 0.000 0.623 244 A CB -0.462 18.550 19.000 0.020 0.000 0.818 244 A HN 0.754 nan 8.150 nan 0.000 0.443 245 E N -0.888 119.327 120.200 0.026 0.000 2.077 245 E HA -0.189 4.211 4.350 0.083 0.000 0.193 245 E C 1.925 178.544 176.600 0.032 0.000 0.989 245 E CA 1.231 57.646 56.400 0.024 0.000 0.800 245 E CB -0.227 29.483 29.700 0.017 0.000 0.746 245 E HN 0.506 nan 8.360 nan 0.000 0.452 246 L N 0.830 122.075 121.223 0.037 0.000 2.072 246 L HA -0.095 4.294 4.340 0.083 0.000 0.205 246 L C 2.026 178.945 176.870 0.082 0.000 1.079 246 L CA 1.365 56.234 54.840 0.048 0.000 0.752 246 L CB -0.303 41.782 42.059 0.044 0.000 0.906 246 L HN 0.096 nan 8.230 nan 0.000 0.436 247 L N -0.585 120.683 121.223 0.075 0.000 2.131 247 L HA -0.230 4.160 4.340 0.083 0.000 0.210 247 L C 2.446 179.363 176.870 0.078 0.000 1.092 247 L CA 1.219 56.109 54.840 0.084 0.000 0.759 247 L CB -0.430 41.665 42.059 0.060 0.000 0.903 247 L HN 0.256 nan 8.230 nan 0.000 0.435 248 K N -0.101 120.335 120.400 0.060 0.000 2.280 248 K HA -0.168 4.202 4.320 0.083 0.000 0.202 248 K C 1.501 178.140 176.600 0.065 0.000 1.047 248 K CA 1.051 57.368 56.287 0.050 0.000 0.942 248 K CB 0.025 32.547 32.500 0.036 0.000 0.739 248 K HN 0.275 nan 8.250 nan 0.000 0.457 249 K N 0.392 120.848 120.400 0.092 0.000 2.372 249 K HA 0.191 4.560 4.320 0.083 0.000 0.200 249 K C -0.153 176.577 176.600 0.216 0.000 1.022 249 K CA -0.023 56.337 56.287 0.121 0.000 1.125 249 K CB 0.535 33.091 32.500 0.094 0.000 0.855 249 K HN 0.055 nan 8.250 nan 0.000 0.524 250 I N 1.814 122.501 120.570 0.196 0.000 2.297 250 I HA -0.014 4.206 4.170 0.083 0.000 0.291 250 I C 1.344 177.500 176.117 0.064 0.000 1.033 250 I CA -0.215 61.200 61.300 0.193 0.000 1.253 250 I CB 1.563 39.663 38.000 0.168 0.000 1.396 250 I HN 0.056 nan 8.210 nan 0.000 0.476 251 S N 2.564 118.282 115.700 0.030 0.000 2.446 251 S HA -0.056 4.464 4.470 0.083 0.000 0.225 251 S C 1.163 175.726 174.600 -0.063 0.000 1.016 251 S CA -0.088 58.108 58.200 -0.006 0.000 0.943 251 S CB 0.019 63.227 63.200 0.015 0.000 0.786 251 S HN 0.596 nan 8.310 nan 0.000 0.508 252 S N 1.661 117.277 115.700 -0.141 0.000 2.481 252 S HA 0.110 4.630 4.470 0.083 0.000 0.282 252 S C 0.980 175.528 174.600 -0.087 0.000 1.243 252 S CA -0.383 57.725 58.200 -0.154 0.000 1.078 252 S CB 0.514 63.558 63.200 -0.260 0.000 0.916 252 S HN 0.579 nan 8.310 nan 0.000 0.495 253 E N 3.816 123.979 120.200 -0.062 0.000 2.051 253 E HA -0.167 4.233 4.350 0.083 0.000 0.192 253 E C 2.059 178.645 176.600 -0.023 0.000 0.991 253 E CA 1.676 58.056 56.400 -0.033 0.000 0.799 253 E CB -0.277 29.407 29.700 -0.028 0.000 0.748 253 E HN 0.914 nan 8.360 nan 0.000 0.449 254 S N 0.605 116.283 115.700 -0.036 0.000 2.370 254 S HA -0.170 4.350 4.470 0.083 0.000 0.226 254 S C 2.225 176.831 174.600 0.011 0.000 1.033 254 S CA 1.239 59.430 58.200 -0.016 0.000 1.011 254 S CB -0.482 62.694 63.200 -0.041 0.000 0.852 254 S HN 0.386 nan 8.310 nan 0.000 0.457 255 A N 2.372 125.171 122.820 -0.035 0.000 1.877 255 A HA -0.021 4.348 4.320 0.083 0.000 0.216 255 A C 2.437 180.062 177.584 0.068 0.000 1.186 255 A CA 1.346 53.381 52.037 -0.003 0.000 0.620 255 A CB -0.668 18.262 19.000 -0.116 0.000 0.822 255 A HN 0.554 nan 8.150 nan 0.000 0.443 256 R N -0.431 120.086 120.500 0.029 0.000 2.073 256 R HA -0.134 4.256 4.340 0.083 0.000 0.234 256 R C 1.897 178.224 176.300 0.045 0.000 1.134 256 R CA 1.593 57.717 56.100 0.041 0.000 0.952 256 R CB -0.415 29.898 30.300 0.021 0.000 0.850 256 R HN 0.531 nan 8.270 nan 0.000 0.433 257 N N 0.176 118.902 118.700 0.044 0.000 2.120 257 N HA -0.198 4.591 4.740 0.083 0.000 0.188 257 N C 1.531 177.069 175.510 0.046 0.000 1.024 257 N CA 1.131 54.202 53.050 0.035 0.000 0.852 257 N CB -0.542 37.965 38.487 0.034 0.000 1.003 257 N HN 0.278 nan 8.380 nan 0.000 0.424 258 Y N 1.531 121.826 120.300 -0.010 0.000 2.145 258 Y HA -0.080 4.547 4.550 0.127 0.000 0.286 258 Y C 2.165 178.068 175.900 0.005 0.000 1.145 258 Y CA 1.377 59.475 58.100 -0.004 0.000 1.148 258 Y CB -0.387 38.069 38.460 -0.007 0.000 0.981 258 Y HN -0.047 nan 8.280 nan 0.000 0.507 259 I N -0.029 120.577 120.570 0.061 0.000 2.208 259 I HA -0.348 3.872 4.170 0.083 0.000 0.245 259 I C 2.357 178.426 176.117 -0.079 0.000 1.097 259 I CA 1.583 62.885 61.300 0.003 0.000 1.363 259 I CB -0.481 37.575 38.000 0.094 0.000 1.051 259 I HN 0.239 nan 8.210 nan 0.000 0.413 260 Q N 0.587 120.355 119.800 -0.053 0.000 2.152 260 Q HA -0.216 4.174 4.340 0.083 0.000 0.206 260 Q C 2.351 178.292 176.000 -0.098 0.000 0.985 260 Q CA 2.160 57.930 55.803 -0.054 0.000 0.863 260 Q CB -0.273 28.448 28.738 -0.029 0.000 0.904 260 Q HN 0.610 nan 8.270 nan 0.000 0.422 261 S N -1.338 114.259 115.700 -0.172 0.000 2.522 261 S HA 0.007 4.527 4.470 0.083 0.000 0.227 261 S C 0.496 174.964 174.600 -0.220 0.000 0.986 261 S CA -0.261 57.823 58.200 -0.193 0.000 0.929 261 S CB 0.046 63.101 63.200 -0.242 0.000 0.769 261 S HN 0.183 nan 8.310 nan 0.000 0.529 262 L N 3.820 124.897 121.223 -0.245 0.000 2.305 262 L HA 0.368 4.758 4.340 0.083 0.000 0.281 262 L C 0.607 177.418 176.870 -0.098 0.000 1.085 262 L CA 0.187 54.905 54.840 -0.204 0.000 0.813 262 L CB 1.072 43.015 42.059 -0.194 0.000 1.157 262 L HN 0.364 nan 8.230 nan 0.000 0.436 263 T N 2.153 116.667 114.554 -0.068 0.000 2.799 263 T HA 0.194 4.594 4.350 0.083 0.000 0.296 263 T C 0.205 174.893 174.700 -0.020 0.000 0.947 263 T CA -0.678 61.400 62.100 -0.036 0.000 1.141 263 T CB 0.047 68.901 68.868 -0.024 0.000 0.891 263 T HN 0.594 nan 8.240 nan 0.000 0.533 264 Q N 3.270 123.062 119.800 -0.012 0.000 2.361 264 Q HA 0.280 4.670 4.340 0.083 0.000 0.276 264 Q C -0.090 175.917 176.000 0.012 0.000 1.022 264 Q CA 0.367 56.171 55.803 0.002 0.000 0.898 264 Q CB 0.562 29.302 28.738 0.004 0.000 1.246 264 Q HN 0.705 nan 8.270 nan 0.000 0.410 265 M N 3.503 123.117 119.600 0.023 0.000 2.393 265 M HA 0.469 4.999 4.480 0.083 0.000 0.316 265 M C -2.356 173.969 176.300 0.042 0.000 1.087 265 M CA -2.264 53.055 55.300 0.032 0.000 0.937 265 M CB 1.836 34.460 32.600 0.039 0.000 1.668 265 M HN 0.365 nan 8.290 nan 0.000 0.438 266 P HA 0.160 nan 4.420 nan 0.000 0.276 266 P C -1.185 176.159 177.300 0.074 0.000 1.252 266 P CA -0.523 62.606 63.100 0.049 0.000 0.802 266 P CB 0.772 32.496 31.700 0.040 0.000 1.035 267 K N 2.033 122.485 120.400 0.087 0.000 2.401 267 K HA 0.130 4.500 4.320 0.083 0.000 0.278 267 K C 0.284 176.969 176.600 0.141 0.000 1.018 267 K CA -0.091 56.277 56.287 0.135 0.000 0.981 267 K CB 0.080 32.650 32.500 0.117 0.000 0.933 267 K HN 0.406 nan 8.250 nan 0.000 0.477 268 M N 2.800 122.518 119.600 0.196 0.000 2.226 268 M HA -0.002 4.528 4.480 0.083 0.000 0.324 268 M C 0.688 177.138 176.300 0.250 0.000 1.112 268 M CA 0.177 55.577 55.300 0.168 0.000 1.176 268 M CB 0.336 32.997 32.600 0.101 0.000 1.430 268 M HN 0.632 nan 8.290 nan 0.000 0.462 269 N N 1.051 119.852 118.700 0.168 0.000 2.401 269 N HA 0.128 4.917 4.740 0.083 0.000 0.255 269 N C 0.097 175.775 175.510 0.280 0.000 1.110 269 N CA -0.215 52.944 53.050 0.182 0.000 0.949 269 N CB 0.501 39.041 38.487 0.089 0.000 1.110 269 N HN 0.560 nan 8.380 nan 0.000 0.490 270 F N 2.379 122.350 119.950 0.036 0.000 2.269 270 F HA -0.158 4.417 4.527 0.080 0.000 0.301 270 F C 2.465 178.330 175.800 0.108 0.000 1.082 270 F CA 0.391 58.448 58.000 0.096 0.000 1.360 270 F CB 0.161 39.303 39.000 0.237 0.000 1.041 270 F HN 0.654 nan 8.300 nan 0.000 0.512 271 A N 0.316 123.292 122.820 0.261 0.000 1.972 271 A HA -0.190 4.180 4.320 0.083 0.000 0.219 271 A C 1.733 179.362 177.584 0.075 0.000 1.169 271 A CA 1.663 53.790 52.037 0.150 0.000 0.635 271 A CB -0.513 18.546 19.000 0.098 0.000 0.810 271 A HN 0.307 nan 8.150 nan 0.000 0.446 272 N N -0.545 118.179 118.700 0.040 0.000 2.398 272 N HA 0.053 4.843 4.740 0.083 0.000 0.188 272 N C 1.278 176.722 175.510 -0.111 0.000 1.122 272 N CA 0.838 53.875 53.050 -0.021 0.000 0.866 272 N CB 0.462 38.942 38.487 -0.013 0.000 0.970 272 N HN 0.324 nan 8.380 nan 0.000 0.462 273 V N -0.406 119.384 119.914 -0.207 0.000 2.581 273 V HA 0.119 4.289 4.120 0.083 0.000 0.240 273 V C 0.303 176.019 176.094 -0.629 0.000 1.054 273 V CA 0.766 62.752 62.300 -0.523 0.000 1.076 273 V CB -0.189 31.108 31.823 -0.876 0.000 0.748 273 V HN 0.016 nan 8.190 nan 0.000 0.474 274 F N 1.610 121.503 119.950 -0.095 0.000 2.467 274 F HA 0.414 4.989 4.527 0.080 0.000 0.349 274 F C 0.202 175.973 175.800 -0.049 0.000 1.182 274 F CA -0.504 57.441 58.000 -0.090 0.000 1.279 274 F CB -0.080 38.860 39.000 -0.100 0.000 1.626 274 F HN -0.054 nan 8.300 nan 0.000 0.596 275 I N 2.290 122.878 120.570 0.031 0.000 2.598 275 I HA 0.113 4.333 4.170 0.083 0.000 0.284 275 I C 1.360 177.504 176.117 0.044 0.000 1.140 275 I CA 0.275 61.589 61.300 0.023 0.000 1.420 275 I CB 0.024 38.014 38.000 -0.016 0.000 1.387 275 I HN 0.827 nan 8.210 nan 0.000 0.553 276 G N 4.869 113.696 108.800 0.044 0.000 2.176 276 G HA2 -0.186 3.824 3.960 0.083 0.000 0.253 276 G HA3 -0.186 3.824 3.960 0.083 0.000 0.253 276 G C 0.521 175.451 174.900 0.050 0.000 0.979 276 G CA 0.146 45.270 45.100 0.040 0.000 0.641 276 G HN 0.994 nan 8.290 nan 0.000 0.530 277 A N -0.060 122.800 122.820 0.067 0.000 2.351 277 A HA 0.591 4.960 4.320 0.083 0.000 0.257 277 A C 0.749 178.359 177.584 0.044 0.000 1.087 277 A CA 0.312 52.382 52.037 0.054 0.000 0.798 277 A CB 0.268 19.296 19.000 0.047 0.000 1.033 277 A HN 0.810 nan 8.150 nan 0.000 0.488 278 N N 1.963 120.692 118.700 0.049 0.000 2.301 278 N HA -0.030 4.760 4.740 0.083 0.000 0.267 278 N C -1.331 174.194 175.510 0.024 0.000 1.304 278 N CA -1.151 51.938 53.050 0.064 0.000 0.851 278 N CB 0.738 39.319 38.487 0.156 0.000 1.070 278 N HN 0.319 nan 8.380 nan 0.000 0.483 279 P HA -0.147 nan 4.420 nan 0.000 0.219 279 P C 1.540 178.845 177.300 0.009 0.000 1.146 279 P CA 1.049 64.163 63.100 0.024 0.000 0.808 279 P CB 0.328 32.047 31.700 0.031 0.000 0.779 280 L N -0.806 120.439 121.223 0.037 0.000 2.141 280 L HA -0.088 4.302 4.340 0.083 0.000 0.209 280 L C 2.725 179.484 176.870 -0.185 0.000 1.094 280 L CA 1.280 56.167 54.840 0.078 0.000 0.763 280 L CB -0.994 41.198 42.059 0.222 0.000 0.908 280 L HN -0.042 nan 8.230 nan 0.000 0.437 281 A N -0.224 122.351 122.820 -0.408 0.000 1.898 281 A HA -0.125 4.245 4.320 0.083 0.000 0.216 281 A C 2.320 179.607 177.584 -0.494 0.000 1.181 281 A CA 1.477 52.990 52.037 -0.873 0.000 0.620 281 A CB -0.724 17.867 19.000 -0.681 0.000 0.819 281 A HN 0.162 nan 8.150 nan 0.000 0.442 282 V N 0.622 120.394 119.914 -0.237 0.000 2.332 282 V HA -0.295 3.875 4.120 0.083 0.000 0.248 282 V C 2.334 178.388 176.094 -0.067 0.000 1.055 282 V CA 2.579 64.830 62.300 -0.082 0.000 1.038 282 V CB -0.873 30.990 31.823 0.067 0.000 0.651 282 V HN 0.742 nan 8.190 nan 0.000 0.450 283 D N -0.348 120.006 120.400 -0.076 0.000 2.097 283 D HA -0.196 4.494 4.640 0.083 0.000 0.195 283 D C 1.964 178.182 176.300 -0.136 0.000 0.989 283 D CA 1.293 55.271 54.000 -0.037 0.000 0.827 283 D CB -0.126 40.733 40.800 0.098 0.000 0.966 283 D HN 0.278 nan 8.370 nan 0.000 0.456 284 L N 0.149 121.153 121.223 -0.364 0.000 2.046 284 L HA -0.042 4.348 4.340 0.083 0.000 0.208 284 L C 2.107 178.800 176.870 -0.295 0.000 1.077 284 L CA 1.440 55.952 54.840 -0.546 0.000 0.747 284 L CB -0.572 40.979 42.059 -0.847 0.000 0.896 284 L HN 0.196 nan 8.230 nan 0.000 0.432 285 L N -0.640 120.427 121.223 -0.260 0.000 2.042 285 L HA -0.217 4.173 4.340 0.083 0.000 0.210 285 L C 2.626 179.522 176.870 0.042 0.000 1.076 285 L CA 1.325 56.098 54.840 -0.110 0.000 0.749 285 L CB -0.756 41.200 42.059 -0.172 0.000 0.893 285 L HN 0.319 nan 8.230 nan 0.000 0.432 286 E N 0.395 120.528 120.200 -0.111 0.000 2.118 286 E HA -0.238 4.161 4.350 0.083 0.000 0.195 286 E C 2.097 178.562 176.600 -0.225 0.000 0.992 286 E CA 1.260 57.384 56.400 -0.460 0.000 0.804 286 E CB -0.087 29.335 29.700 -0.464 0.000 0.741 286 E HN 0.527 nan 8.360 nan 0.000 0.458 287 K N -0.366 119.958 120.400 -0.126 0.000 2.296 287 K HA 0.077 4.447 4.320 0.083 0.000 0.200 287 K C 2.080 178.671 176.600 -0.015 0.000 1.048 287 K CA 0.547 56.799 56.287 -0.059 0.000 0.966 287 K CB 0.101 32.578 32.500 -0.039 0.000 0.754 287 K HN 0.085 nan 8.250 nan 0.000 0.466 288 M N 0.018 119.604 119.600 -0.023 0.000 2.447 288 M HA 0.038 4.568 4.480 0.083 0.000 0.266 288 M C 0.813 177.146 176.300 0.055 0.000 1.120 288 M CA 0.908 56.214 55.300 0.011 0.000 1.166 288 M CB 0.411 32.985 32.600 -0.043 0.000 1.349 288 M HN -0.024 nan 8.290 nan 0.000 0.463 289 L N 1.369 122.613 121.223 0.036 0.000 3.064 289 L HA 0.256 4.646 4.340 0.083 0.000 0.233 289 L C -0.715 176.339 176.870 0.308 0.000 1.333 289 L CA -0.658 54.186 54.840 0.006 0.000 1.140 289 L CB -0.096 41.954 42.059 -0.016 0.000 1.519 289 L HN -0.069 nan 8.230 nan 0.000 0.493 290 V N 0.565 120.665 119.914 0.310 0.000 2.509 290 V HA 0.050 4.220 4.120 0.083 0.000 0.284 290 V C 1.145 177.435 176.094 0.327 0.000 1.047 290 V CA -0.463 61.984 62.300 0.245 0.000 0.952 290 V CB 2.266 34.155 31.823 0.110 0.000 0.988 290 V HN 0.337 nan 8.190 nan 0.000 0.469 291 L N 2.814 124.177 121.223 0.234 0.000 2.017 291 L HA -0.020 4.370 4.340 0.083 0.000 0.208 291 L C 1.276 178.139 176.870 -0.013 0.000 1.073 291 L CA 1.706 56.610 54.840 0.106 0.000 0.745 291 L CB -0.445 41.657 42.059 0.073 0.000 0.894 291 L HN 0.836 nan 8.230 nan 0.000 0.432 292 D N -1.147 119.253 120.400 0.001 0.000 2.358 292 D HA -0.019 4.671 4.640 0.083 0.000 0.258 292 D C 1.455 177.728 176.300 -0.044 0.000 1.223 292 D CA 0.794 54.763 54.000 -0.053 0.000 0.886 292 D CB 1.131 41.918 40.800 -0.023 0.000 1.120 292 D HN 0.377 nan 8.370 nan 0.000 0.482 293 S N 2.766 118.399 115.700 -0.111 0.000 2.419 293 S HA -0.178 4.342 4.470 0.083 0.000 0.233 293 S C 1.122 175.695 174.600 -0.045 0.000 1.016 293 S CA 0.707 58.863 58.200 -0.074 0.000 0.974 293 S CB 0.046 63.164 63.200 -0.136 0.000 0.786 293 S HN 0.477 nan 8.310 nan 0.000 0.492 294 D N 1.577 121.941 120.400 -0.060 0.000 2.348 294 D HA 0.053 4.743 4.640 0.083 0.000 0.216 294 D C 1.395 177.687 176.300 -0.012 0.000 0.970 294 D CA 0.818 54.796 54.000 -0.038 0.000 0.889 294 D CB -0.034 40.739 40.800 -0.045 0.000 0.912 294 D HN 0.592 nan 8.370 nan 0.000 0.524 295 K N -0.028 120.372 120.400 -0.000 0.000 2.358 295 K HA 0.174 4.543 4.320 0.083 0.000 0.200 295 K C 0.475 177.093 176.600 0.030 0.000 1.030 295 K CA -0.250 56.045 56.287 0.013 0.000 1.097 295 K CB 1.121 33.628 32.500 0.011 0.000 0.862 295 K HN -0.081 nan 8.250 nan 0.000 0.534 296 R N 1.332 121.858 120.500 0.045 0.000 2.490 296 R HA 0.208 4.598 4.340 0.083 0.000 0.280 296 R C 0.229 176.561 176.300 0.054 0.000 1.077 296 R CA -0.305 55.836 56.100 0.068 0.000 1.065 296 R CB 0.789 31.153 30.300 0.107 0.000 1.003 296 R HN 0.091 nan 8.270 nan 0.000 0.470 297 I N 1.916 122.519 120.570 0.054 0.000 2.754 297 I HA -0.060 4.160 4.170 0.083 0.000 0.285 297 I C 0.772 176.929 176.117 0.068 0.000 1.166 297 I CA 0.386 61.720 61.300 0.057 0.000 1.417 297 I CB 0.844 38.877 38.000 0.054 0.000 1.382 297 I HN 0.739 nan 8.210 nan 0.000 0.588 298 T N 3.671 118.266 114.554 0.070 0.000 2.847 298 T HA 0.445 4.844 4.350 0.083 0.000 0.279 298 T C 1.040 175.795 174.700 0.091 0.000 0.984 298 T CA -0.161 61.989 62.100 0.084 0.000 0.988 298 T CB 1.536 70.448 68.868 0.074 0.000 1.040 298 T HN 0.707 nan 8.240 nan 0.000 0.528 299 A N 0.862 123.751 122.820 0.115 0.000 1.877 299 A HA 0.205 4.575 4.320 0.083 0.000 0.216 299 A C 2.664 180.265 177.584 0.028 0.000 1.186 299 A CA 1.813 53.878 52.037 0.047 0.000 0.620 299 A CB -1.601 17.399 19.000 0.000 0.000 0.822 299 A HN 1.248 nan 8.150 nan 0.000 0.443 300 A N -0.694 122.159 122.820 0.056 0.000 1.908 300 A HA -0.242 4.128 4.320 0.083 0.000 0.218 300 A C 2.132 179.757 177.584 0.068 0.000 1.181 300 A CA 1.802 53.876 52.037 0.062 0.000 0.627 300 A CB -0.620 18.425 19.000 0.074 0.000 0.818 300 A HN 0.657 nan 8.150 nan 0.000 0.445 301 Q N -0.798 119.047 119.800 0.074 0.000 2.084 301 Q HA -0.062 4.328 4.340 0.083 0.000 0.202 301 Q C 2.401 178.470 176.000 0.115 0.000 0.978 301 Q CA 1.327 57.181 55.803 0.085 0.000 0.844 301 Q CB -0.373 28.414 28.738 0.082 0.000 0.898 301 Q HN 0.692 nan 8.270 nan 0.000 0.426 302 A N 0.751 123.643 122.820 0.120 0.000 1.933 302 A HA -0.139 4.230 4.320 0.083 0.000 0.218 302 A C 2.022 179.775 177.584 0.282 0.000 1.175 302 A CA 0.970 53.126 52.037 0.199 0.000 0.628 302 A CB -0.601 18.491 19.000 0.152 0.000 0.814 302 A HN 0.296 nan 8.150 nan 0.000 0.444 303 L N -0.954 120.322 121.223 0.088 0.000 2.131 303 L HA -0.176 4.214 4.340 0.083 0.000 0.210 303 L C 2.774 179.550 176.870 -0.155 0.000 1.092 303 L CA 0.979 55.830 54.840 0.018 0.000 0.759 303 L CB -0.338 41.727 42.059 0.011 0.000 0.903 303 L HN 0.440 nan 8.230 nan 0.000 0.435 304 A N -2.248 120.461 122.820 -0.186 0.000 2.208 304 A HA -0.070 4.300 4.320 0.083 0.000 0.209 304 A C 1.015 178.595 177.584 -0.008 0.000 1.161 304 A CA -0.055 51.791 52.037 -0.318 0.000 0.782 304 A CB -0.608 18.341 19.000 -0.086 0.000 0.816 304 A HN 0.324 nan 8.150 nan 0.000 0.477 305 H N 0.081 119.201 119.070 0.083 0.000 2.815 305 H HA 0.279 4.885 4.556 0.084 0.000 0.350 305 H C 1.446 176.831 175.328 0.095 0.000 1.080 305 H CA 0.452 56.562 56.048 0.103 0.000 1.433 305 H CB 1.133 30.977 29.762 0.136 0.000 1.432 305 H HN 0.163 nan 8.280 nan 0.000 0.592 306 A N 5.178 127.860 122.820 -0.231 0.000 2.032 306 A HA -0.265 4.105 4.320 0.083 0.000 0.221 306 A C 1.990 179.618 177.584 0.073 0.000 1.165 306 A CA 1.366 53.358 52.037 -0.076 0.000 0.645 306 A CB -0.926 17.975 19.000 -0.166 0.000 0.807 306 A HN 0.861 nan 8.150 nan 0.000 0.453 307 Y N -0.353 119.984 120.300 0.062 0.000 2.241 307 Y HA -0.212 4.388 4.550 0.084 0.000 0.286 307 Y C 1.183 176.903 175.900 -0.300 0.000 1.166 307 Y CA 1.518 59.499 58.100 -0.199 0.000 1.203 307 Y CB -0.425 37.743 38.460 -0.487 0.000 0.977 307 Y HN 0.352 nan 8.280 nan 0.000 0.529 308 F N -1.048 119.017 119.950 0.193 0.000 2.645 308 F HA 0.317 4.893 4.527 0.082 0.000 0.300 308 F C 2.033 177.863 175.800 0.049 0.000 1.115 308 F CA 0.085 58.157 58.000 0.120 0.000 1.355 308 F CB -0.477 38.698 39.000 0.292 0.000 1.026 308 F HN 0.051 nan 8.300 nan 0.000 0.536 309 A N 1.054 123.941 122.820 0.112 0.000 1.958 309 A HA -0.320 4.050 4.320 0.083 0.000 0.221 309 A C 2.317 179.867 177.584 -0.056 0.000 1.178 309 A CA 2.335 54.402 52.037 0.051 0.000 0.642 309 A CB -0.741 18.258 19.000 -0.001 0.000 0.816 309 A HN 0.625 nan 8.150 nan 0.000 0.453 310 Q N -2.697 116.970 119.800 -0.221 0.000 2.435 310 Q HA -0.053 4.337 4.340 0.083 0.000 0.207 310 Q C 1.219 176.835 176.000 -0.640 0.000 0.956 310 Q CA 1.481 57.002 55.803 -0.470 0.000 0.917 310 Q CB -0.308 28.045 28.738 -0.642 0.000 0.997 310 Q HN 0.796 nan 8.270 nan 0.000 0.497 311 Y N -1.181 119.018 120.300 -0.168 0.000 2.526 311 Y HA 0.189 4.789 4.550 0.083 0.000 0.265 311 Y C 0.489 176.116 175.900 -0.454 0.000 1.092 311 Y CA -0.786 57.056 58.100 -0.431 0.000 1.277 311 Y CB 0.323 38.273 38.460 -0.850 0.000 1.228 311 Y HN 0.197 nan 8.280 nan 0.000 0.507 312 H N 2.036 121.028 119.070 -0.129 0.000 2.964 312 H HA 0.163 4.769 4.556 0.083 0.000 0.328 312 H C -0.972 174.414 175.328 0.096 0.000 1.030 312 H CA 0.139 56.252 56.048 0.108 0.000 1.445 312 H CB 0.343 30.228 29.762 0.206 0.000 1.449 312 H HN 0.085 nan 8.280 nan 0.000 0.581 313 D N 6.564 126.872 120.400 -0.153 0.000 2.375 313 D HA 0.171 4.861 4.640 0.083 0.000 0.241 313 D C -2.148 174.017 176.300 -0.224 0.000 1.361 313 D CA -2.025 51.840 54.000 -0.224 0.000 0.995 313 D CB 1.530 42.310 40.800 -0.033 0.000 1.312 313 D HN 0.321 nan 8.370 nan 0.000 0.576 314 P HA -0.080 nan 4.420 nan 0.000 0.219 314 P C 0.533 177.825 177.300 -0.015 0.000 1.146 314 P CA 0.771 63.807 63.100 -0.106 0.000 0.808 314 P CB 0.506 32.168 31.700 -0.064 0.000 0.779 315 D N -0.739 119.644 120.400 -0.029 0.000 2.310 315 D HA -0.088 4.602 4.640 0.083 0.000 0.212 315 D C 0.560 176.872 176.300 0.019 0.000 0.965 315 D CA 1.240 55.240 54.000 0.001 0.000 0.879 315 D CB -0.342 40.454 40.800 -0.007 0.000 0.921 315 D HN 0.208 nan 8.370 nan 0.000 0.510 316 D N 0.004 120.422 120.400 0.030 0.000 2.992 316 D HA 0.086 4.776 4.640 0.083 0.000 0.372 316 D C -0.911 175.437 176.300 0.080 0.000 1.374 316 D CA -0.196 53.830 54.000 0.044 0.000 0.769 316 D CB -0.026 40.796 40.800 0.035 0.000 1.215 316 D HN -0.115 nan 8.370 nan 0.000 0.473 317 E N 1.549 121.809 120.200 0.100 0.000 3.651 317 E HA 0.237 4.637 4.350 0.083 0.000 0.220 317 E C -2.355 174.340 176.600 0.158 0.000 1.222 317 E CA -1.584 54.898 56.400 0.135 0.000 1.114 317 E CB 1.366 31.160 29.700 0.156 0.000 1.278 317 E HN 0.253 nan 8.360 nan 0.000 0.412 318 P HA 0.042 nan 4.420 nan 0.000 0.274 318 P C -0.011 177.475 177.300 0.310 0.000 1.237 318 P CA -0.349 62.879 63.100 0.213 0.000 0.793 318 P CB 0.992 32.803 31.700 0.186 0.000 0.977 319 V N -2.132 117.916 119.914 0.222 0.000 2.975 319 V HA 0.870 5.039 4.120 0.083 0.000 0.318 319 V C -0.022 176.107 176.094 0.058 0.000 1.077 319 V CA -1.258 61.116 62.300 0.123 0.000 1.000 319 V CB 0.914 32.765 31.823 0.047 0.000 1.066 319 V HN 0.719 nan 8.190 nan 0.000 0.452 320 A N 1.021 123.651 122.820 -0.317 0.000 2.286 320 A HA 0.579 4.949 4.320 0.083 0.000 0.286 320 A C -0.076 177.467 177.584 -0.069 0.000 1.097 320 A CA -0.522 51.250 52.037 -0.443 0.000 0.821 320 A CB 0.064 18.510 19.000 -0.924 0.000 1.076 320 A HN 0.962 nan 8.150 nan 0.000 0.490 321 D N 1.085 121.495 120.400 0.016 0.000 2.382 321 D HA 0.325 5.015 4.640 0.083 0.000 0.240 321 D C -2.277 174.178 176.300 0.258 0.000 1.146 321 D CA -0.614 53.456 54.000 0.116 0.000 0.897 321 D CB 0.055 40.914 40.800 0.098 0.000 1.197 321 D HN 0.195 nan 8.370 nan 0.000 0.432 322 P HA -0.028 nan 4.420 nan 0.000 0.266 322 P C -0.796 176.634 177.300 0.217 0.000 1.195 322 P CA 0.175 63.374 63.100 0.165 0.000 0.768 322 P CB 0.153 31.917 31.700 0.107 0.000 0.838 323 Y N 2.933 123.172 120.300 -0.101 0.000 2.356 323 Y HA 0.267 4.866 4.550 0.082 0.000 0.334 323 Y C -0.193 175.636 175.900 -0.118 0.000 0.958 323 Y CA -1.575 56.316 58.100 -0.347 0.000 1.196 323 Y CB 0.502 38.617 38.460 -0.575 0.000 1.137 323 Y HN 0.254 nan 8.280 nan 0.000 0.485 324 D N 5.259 125.471 120.400 -0.313 0.000 2.359 324 D HA 0.057 4.747 4.640 0.083 0.000 0.250 324 D C -0.082 175.991 176.300 -0.378 0.000 1.264 324 D CA 0.394 54.254 54.000 -0.234 0.000 0.911 324 D CB 0.702 41.472 40.800 -0.050 0.000 1.056 324 D HN 0.786 nan 8.370 nan 0.000 0.499 325 Q N 1.653 121.235 119.800 -0.363 0.000 2.222 325 Q HA 0.012 4.402 4.340 0.083 0.000 0.206 325 Q C 1.660 177.488 176.000 -0.287 0.000 0.877 325 Q CA -0.148 55.431 55.803 -0.374 0.000 0.958 325 Q CB 0.376 28.899 28.738 -0.359 0.000 1.075 325 Q HN 0.533 nan 8.270 nan 0.000 0.483 326 S N 0.388 116.037 115.700 -0.085 0.000 2.419 326 S HA -0.208 4.312 4.470 0.083 0.000 0.235 326 S C 1.723 176.344 174.600 0.034 0.000 1.019 326 S CA 0.949 59.135 58.200 -0.024 0.000 0.982 326 S CB -0.705 62.515 63.200 0.033 0.000 0.789 326 S HN 0.622 nan 8.310 nan 0.000 0.490 327 F N 2.277 122.304 119.950 0.129 0.000 2.250 327 F HA 0.100 4.678 4.527 0.085 0.000 0.301 327 F C 2.034 178.014 175.800 0.300 0.000 1.077 327 F CA 1.049 59.227 58.000 0.297 0.000 1.348 327 F CB -0.657 38.663 39.000 0.533 0.000 1.040 327 F HN 0.048 nan 8.300 nan 0.000 0.509 328 E N 1.146 120.891 120.200 -0.758 0.000 2.160 328 E HA -0.186 4.213 4.350 0.083 0.000 0.195 328 E C 2.374 178.906 176.600 -0.114 0.000 0.991 328 E CA 1.548 57.636 56.400 -0.519 0.000 0.810 328 E CB -0.504 28.872 29.700 -0.541 0.000 0.742 328 E HN 0.653 nan 8.360 nan 0.000 0.466 329 S N -0.014 115.655 115.700 -0.053 0.000 2.562 329 S HA 0.057 4.577 4.470 0.083 0.000 0.221 329 S C 0.980 175.631 174.600 0.084 0.000 0.975 329 S CA -0.133 58.074 58.200 0.010 0.000 0.918 329 S CB 0.145 63.341 63.200 -0.007 0.000 0.772 329 S HN 0.014 nan 8.310 nan 0.000 0.531 330 R N 1.506 122.115 120.500 0.183 0.000 2.404 330 R HA 0.412 4.802 4.340 0.083 0.000 0.291 330 R C -1.332 175.146 176.300 0.297 0.000 1.025 330 R CA -0.461 55.758 56.100 0.199 0.000 0.991 330 R CB 0.553 30.952 30.300 0.164 0.000 1.053 330 R HN 0.241 nan 8.270 nan 0.000 0.479 331 D N 3.931 124.428 120.400 0.163 0.000 2.472 331 D HA 0.281 4.970 4.640 0.083 0.000 0.234 331 D C -0.178 176.159 176.300 0.062 0.000 1.088 331 D CA -0.130 53.979 54.000 0.181 0.000 0.882 331 D CB 0.976 41.842 40.800 0.109 0.000 1.037 331 D HN 0.202 nan 8.370 nan 0.000 0.520 332 L N 0.706 121.946 121.223 0.027 0.000 2.298 332 L HA 0.548 4.938 4.340 0.083 0.000 0.268 332 L C 0.404 177.188 176.870 -0.144 0.000 1.010 332 L CA -1.165 53.475 54.840 -0.334 0.000 0.812 332 L CB 1.326 42.701 42.059 -1.140 0.000 1.331 332 L HN -0.004 nan 8.230 nan 0.000 0.450 333 L N 0.715 121.824 121.223 -0.190 0.000 2.421 333 L HA 0.264 4.653 4.340 0.083 0.000 0.263 333 L C 1.367 178.261 176.870 0.039 0.000 1.122 333 L CA -0.381 54.438 54.840 -0.036 0.000 0.804 333 L CB 1.045 43.067 42.059 -0.061 0.000 1.150 333 L HN 0.570 nan 8.230 nan 0.000 0.457 334 I N 0.547 121.198 120.570 0.135 0.000 2.145 334 I HA -0.347 3.873 4.170 0.083 0.000 0.244 334 I C 1.636 177.803 176.117 0.083 0.000 1.075 334 I CA 1.529 62.940 61.300 0.185 0.000 1.332 334 I CB -0.177 37.902 38.000 0.132 0.000 1.033 334 I HN 0.765 nan 8.210 nan 0.000 0.410 335 D N 0.345 120.739 120.400 -0.011 0.000 2.219 335 D HA -0.138 4.552 4.640 0.083 0.000 0.205 335 D C 2.114 178.357 176.300 -0.096 0.000 0.970 335 D CA 0.944 54.903 54.000 -0.069 0.000 0.851 335 D CB -0.081 40.676 40.800 -0.073 0.000 0.943 335 D HN 0.465 nan 8.370 nan 0.000 0.488 336 E N -0.614 119.502 120.200 -0.140 0.000 2.046 336 E HA -0.115 4.285 4.350 0.083 0.000 0.190 336 E C 2.108 178.563 176.600 -0.241 0.000 0.982 336 E CA 0.541 56.793 56.400 -0.246 0.000 0.800 336 E CB -0.190 29.274 29.700 -0.394 0.000 0.756 336 E HN 0.395 nan 8.360 nan 0.000 0.449 337 W N 1.884 123.123 121.300 -0.101 0.000 2.342 337 W HA -0.165 4.546 4.660 0.085 0.000 0.297 337 W C 2.483 178.970 176.519 -0.053 0.000 1.213 337 W CA 0.740 58.013 57.345 -0.120 0.000 1.251 337 W CB 0.000 29.466 29.460 0.009 0.000 1.136 337 W HN 0.025 nan 8.180 nan 0.000 0.526 338 K N 0.233 120.694 120.400 0.102 0.000 2.057 338 K HA -0.216 4.153 4.320 0.083 0.000 0.207 338 K C 2.325 178.942 176.600 0.029 0.000 1.049 338 K CA 1.749 57.908 56.287 -0.214 0.000 0.931 338 K CB -0.504 31.663 32.500 -0.556 0.000 0.714 338 K HN 0.004 nan 8.250 nan 0.000 0.440 339 S N 0.587 116.285 115.700 -0.004 0.000 2.368 339 S HA -0.070 4.449 4.470 0.083 0.000 0.224 339 S C 1.951 176.606 174.600 0.092 0.000 1.029 339 S CA 0.953 59.171 58.200 0.029 0.000 0.988 339 S CB -0.207 62.970 63.200 -0.039 0.000 0.838 339 S HN 0.350 nan 8.310 nan 0.000 0.462 340 L N 0.740 121.983 121.223 0.034 0.000 2.083 340 L HA -0.082 4.307 4.340 0.083 0.000 0.209 340 L C 2.759 179.812 176.870 0.304 0.000 1.083 340 L CA 1.540 56.410 54.840 0.049 0.000 0.752 340 L CB -0.918 40.953 42.059 -0.312 0.000 0.899 340 L HN 0.331 nan 8.230 nan 0.000 0.433 341 T N -1.540 113.258 114.554 0.407 0.000 2.777 341 T HA -0.239 4.161 4.350 0.083 0.000 0.266 341 T C 1.707 176.615 174.700 0.348 0.000 1.040 341 T CA 1.261 63.691 62.100 0.551 0.000 1.141 341 T CB -0.376 68.934 68.868 0.736 0.000 0.868 341 T HN 0.257 nan 8.240 nan 0.000 0.444 342 Y N 2.414 122.758 120.300 0.073 0.000 2.165 342 Y HA -0.201 4.398 4.550 0.083 0.000 0.286 342 Y C 2.057 177.868 175.900 -0.149 0.000 1.155 342 Y CA 1.404 59.284 58.100 -0.366 0.000 1.164 342 Y CB -0.490 37.669 38.460 -0.502 0.000 0.978 342 Y HN 0.146 nan 8.280 nan 0.000 0.513 343 D N -0.001 120.420 120.400 0.034 0.000 2.133 343 D HA -0.185 4.505 4.640 0.083 0.000 0.195 343 D C 2.015 178.311 176.300 -0.007 0.000 0.997 343 D CA 1.655 55.657 54.000 0.004 0.000 0.840 343 D CB -0.184 40.669 40.800 0.088 0.000 0.947 343 D HN 0.456 nan 8.370 nan 0.000 0.452 344 E N 0.262 120.507 120.200 0.075 0.000 2.152 344 E HA -0.067 4.333 4.350 0.083 0.000 0.192 344 E C 2.440 179.075 176.600 0.058 0.000 0.983 344 E CA 0.171 56.626 56.400 0.093 0.000 0.818 344 E CB -0.118 29.659 29.700 0.128 0.000 0.758 344 E HN 0.181 nan 8.360 nan 0.000 0.467 345 V N 1.530 121.426 119.914 -0.031 0.000 2.261 345 V HA -0.234 3.936 4.120 0.083 0.000 0.246 345 V C 2.301 178.348 176.094 -0.079 0.000 1.047 345 V CA 1.224 63.483 62.300 -0.068 0.000 1.015 345 V CB -0.364 31.355 31.823 -0.174 0.000 0.642 345 V HN 0.166 nan 8.190 nan 0.000 0.446 346 I N 1.278 121.694 120.570 -0.255 0.000 2.286 346 I HA -0.158 4.062 4.170 0.083 0.000 0.248 346 I C 2.534 178.624 176.117 -0.046 0.000 1.115 346 I CA 2.017 63.188 61.300 -0.215 0.000 1.392 346 I CB -1.084 36.698 38.000 -0.364 0.000 1.065 346 I HN 0.514 nan 8.210 nan 0.000 0.418 347 S N -0.602 115.097 115.700 -0.001 0.000 2.558 347 S HA -0.005 4.515 4.470 0.083 0.000 0.217 347 S C 0.907 175.550 174.600 0.071 0.000 0.975 347 S CA -0.442 57.777 58.200 0.033 0.000 0.912 347 S CB -0.866 62.356 63.200 0.037 0.000 0.776 347 S HN 0.186 nan 8.310 nan 0.000 0.526 348 F N 3.180 123.124 119.950 -0.009 0.000 2.608 348 F HA 0.354 4.930 4.527 0.083 0.000 0.380 348 F C -0.387 175.423 175.800 0.017 0.000 1.083 348 F CA -0.246 57.762 58.000 0.013 0.000 1.266 348 F CB 0.544 39.560 39.000 0.027 0.000 1.076 348 F HN -0.055 nan 8.300 nan 0.000 0.574 349 V N 8.436 127.814 119.914 -0.893 0.000 2.444 349 V HA 0.338 4.507 4.120 0.083 0.000 0.294 349 V C -1.946 173.513 176.094 -1.058 0.000 1.022 349 V CA -1.707 60.175 62.300 -0.696 0.000 0.850 349 V CB 1.329 32.954 31.823 -0.329 0.000 0.992 349 V HN 0.685 nan 8.190 nan 0.000 0.426 350 P HA 0.262 nan 4.420 nan 0.000 0.269 350 P C -2.543 174.644 177.300 -0.188 0.000 1.215 350 P CA -0.961 61.950 63.100 -0.315 0.000 0.780 350 P CB -0.078 31.634 31.700 0.021 0.000 0.898 351 P HA 0.259 nan 4.420 nan 0.000 0.274 351 P C -2.151 175.136 177.300 -0.022 0.000 1.246 351 P CA -1.242 61.837 63.100 -0.035 0.000 0.795 351 P CB -1.032 30.684 31.700 0.026 0.000 1.006 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 352 P CB 0.000 31.690 31.700 -0.016 0.000 0.726