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 3oi5_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII AR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.571 177.584 -0.022 0.000 1.274 2 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 3 V N 1.105 120.995 119.914 -0.040 0.000 2.913 3 V HA 0.004 4.124 4.120 0.000 0.000 0.425 3 V C -1.162 174.921 176.094 -0.018 0.000 0.684 3 V CA 0.038 62.316 62.300 -0.036 0.000 1.956 3 V CB -0.113 31.705 31.823 -0.009 0.000 2.454 3 V HN 0.770 nan 8.190 nan 0.000 0.485 4 K N 4.583 124.970 120.400 -0.022 0.000 2.312 4 K HA 0.511 4.831 4.320 0.000 0.000 0.287 4 K C -0.239 176.410 176.600 0.082 0.000 1.062 4 K CA -0.622 55.640 56.287 -0.041 0.000 0.934 4 K CB 1.039 33.446 32.500 -0.156 0.000 1.027 4 K HN 0.417 nan 8.250 nan 0.000 0.478 5 K N 1.906 122.351 120.400 0.074 0.000 2.098 5 K HA 0.386 4.706 4.320 0.000 0.000 0.257 5 K C -0.528 176.212 176.600 0.232 0.000 0.999 5 K CA -0.237 56.179 56.287 0.215 0.000 0.924 5 K CB 0.413 32.995 32.500 0.138 0.000 1.028 5 K HN 0.219 nan 8.250 nan 0.000 0.466 6 F N 0.719 120.714 119.950 0.075 0.000 2.522 6 F HA 0.407 4.934 4.527 0.000 0.000 0.324 6 F C 0.640 176.500 175.800 0.101 0.000 1.077 6 F CA -1.221 56.854 58.000 0.124 0.000 0.944 6 F CB 1.084 40.180 39.000 0.160 0.000 1.175 6 F HN 0.194 nan 8.300 nan 0.000 0.468 7 K N 2.546 123.150 120.400 0.339 0.000 2.402 7 K HA 0.058 4.378 4.320 0.000 0.000 0.265 7 K C -2.047 174.676 176.600 0.206 0.000 0.978 7 K CA -0.960 55.482 56.287 0.257 0.000 0.913 7 K CB 0.040 32.697 32.500 0.260 0.000 0.954 7 K HN 0.276 nan 8.250 nan 0.000 0.511 8 P HA 0.043 nan 4.420 nan 0.000 0.227 8 P C -0.289 176.951 177.300 -0.101 0.000 1.801 8 P CA -0.101 62.933 63.100 -0.110 0.000 0.971 8 P CB -0.497 31.119 31.700 -0.140 0.000 1.653 9 Y N -1.133 119.173 120.300 0.011 0.000 2.680 9 Y HA 0.179 4.729 4.550 0.000 0.000 0.303 9 Y C 0.576 176.477 175.900 0.001 0.000 1.166 9 Y CA -0.000 58.107 58.100 0.012 0.000 1.344 9 Y CB -1.040 37.442 38.460 0.036 0.000 1.002 9 Y HN 0.064 nan 8.280 nan 0.000 0.537 10 T N -1.075 113.213 114.554 -0.443 0.000 2.932 10 T HA 0.400 4.750 4.350 0.000 0.000 0.318 10 T C -3.413 171.122 174.700 -0.276 0.000 1.265 10 T CA -2.195 59.739 62.100 -0.277 0.000 1.036 10 T CB 2.403 71.116 68.868 -0.259 0.000 1.209 10 T HN -0.136 nan 8.240 nan 0.000 0.484 11 P HA 0.136 nan 4.420 nan 0.000 0.266 11 P C 0.832 178.027 177.300 -0.174 0.000 1.195 11 P CA 1.324 64.321 63.100 -0.173 0.000 0.768 11 P CB 1.106 32.742 31.700 -0.106 0.000 0.838 12 S N 1.961 117.566 115.700 -0.157 0.000 1.466 12 S HA -0.297 4.173 4.470 0.000 0.000 0.244 12 S C 1.620 176.103 174.600 -0.195 0.000 0.723 12 S CA 1.052 59.183 58.200 -0.115 0.000 1.234 12 S CB -2.223 60.903 63.200 -0.123 0.000 1.451 12 S HN 0.495 nan 8.310 nan 0.000 0.507 13 R N 2.722 123.040 120.500 -0.303 0.000 2.303 13 R HA 0.092 4.432 4.340 0.000 0.000 0.225 13 R C 2.136 178.258 176.300 -0.297 0.000 1.114 13 R CA 1.755 57.603 56.100 -0.420 0.000 1.007 13 R CB -0.430 29.473 30.300 -0.662 0.000 0.861 13 R HN 0.880 nan 8.270 nan 0.000 0.471 14 R N -2.069 118.247 120.500 -0.306 0.000 2.310 14 R HA 0.112 4.452 4.340 0.000 0.000 0.202 14 R C 0.657 176.728 176.300 -0.381 0.000 0.933 14 R CA 1.110 56.986 56.100 -0.373 0.000 1.054 14 R CB -0.077 29.894 30.300 -0.548 0.000 0.985 14 R HN 0.280 nan 8.270 nan 0.000 0.489 15 F N -1.107 118.798 119.950 -0.075 0.000 2.897 15 F HA 0.281 4.808 4.527 0.000 0.000 0.364 15 F C 0.625 176.389 175.800 -0.059 0.000 0.940 15 F CA -1.016 56.952 58.000 -0.054 0.000 1.106 15 F CB 0.593 39.551 39.000 -0.070 0.000 1.034 15 F HN -0.028 nan 8.300 nan 0.000 0.583 16 M N 3.225 122.867 119.600 0.070 0.000 2.429 16 M HA 0.126 4.606 4.480 0.000 0.000 0.334 16 M C 0.209 176.529 176.300 0.033 0.000 1.560 16 M CA 0.387 55.656 55.300 -0.051 0.000 1.291 16 M CB 0.194 32.642 32.600 -0.253 0.000 1.754 16 M HN 0.097 nan 8.290 nan 0.000 0.456 17 T N 3.277 117.892 114.554 0.101 0.000 2.897 17 T HA 0.476 4.826 4.350 0.000 0.000 0.294 17 T C -0.581 174.220 174.700 0.167 0.000 1.004 17 T CA -0.654 61.552 62.100 0.176 0.000 1.106 17 T CB 1.244 70.171 68.868 0.098 0.000 0.949 17 T HN 0.602 nan 8.240 nan 0.000 0.520 18 V N 2.940 123.014 119.914 0.267 0.000 2.960 18 V HA 0.795 4.915 4.120 0.000 0.000 0.315 18 V C 0.450 176.533 176.094 -0.018 0.000 1.087 18 V CA -0.753 61.661 62.300 0.190 0.000 0.982 18 V CB 1.753 33.807 31.823 0.385 0.000 1.039 18 V HN 1.384 nan 8.190 nan 0.000 0.437 19 A N 2.641 125.345 122.820 -0.194 0.000 2.483 19 A HA 0.257 4.577 4.320 0.000 0.000 0.238 19 A C 0.054 177.228 177.584 -0.684 0.000 1.070 19 A CA 0.291 52.073 52.037 -0.425 0.000 0.770 19 A CB -0.140 18.594 19.000 -0.444 0.000 1.008 19 A HN 0.969 nan 8.150 nan 0.000 0.497 20 D N 1.286 121.458 120.400 -0.381 0.000 2.374 20 D HA 0.257 4.897 4.640 0.000 0.000 0.240 20 D C -0.377 175.793 176.300 -0.217 0.000 1.229 20 D CA 0.055 53.903 54.000 -0.252 0.000 0.895 20 D CB -0.414 40.328 40.800 -0.096 0.000 1.046 20 D HN 0.348 nan 8.370 nan 0.000 0.498 21 F N 2.499 122.495 119.950 0.077 0.000 2.757 21 F HA 0.051 4.578 4.527 0.000 0.000 0.292 21 F C 2.280 178.113 175.800 0.055 0.000 1.204 21 F CA -0.359 57.691 58.000 0.083 0.000 1.417 21 F CB -0.235 38.818 39.000 0.089 0.000 1.001 21 F HN 0.398 nan 8.300 nan 0.000 0.508 22 S N 0.042 115.831 115.700 0.147 0.000 2.365 22 S HA -0.226 4.244 4.470 0.000 0.000 0.221 22 S C 1.259 175.917 174.600 0.098 0.000 1.037 22 S CA 1.202 59.461 58.200 0.098 0.000 1.060 22 S CB -0.324 62.908 63.200 0.053 0.000 0.974 22 S HN 0.440 nan 8.310 nan 0.000 0.427 23 E N 1.102 121.358 120.200 0.093 0.000 2.320 23 E HA 0.268 4.618 4.350 0.000 0.000 0.234 23 E C -0.655 175.996 176.600 0.086 0.000 1.290 23 E CA -0.177 56.267 56.400 0.072 0.000 1.545 23 E CB 0.035 29.766 29.700 0.051 0.000 1.379 23 E HN 0.424 nan 8.360 nan 0.000 0.437 24 I N 2.350 122.987 120.570 0.113 0.000 2.310 24 I HA 0.010 4.180 4.170 0.000 0.000 0.287 24 I C 0.385 176.539 176.117 0.061 0.000 1.073 24 I CA -0.007 61.356 61.300 0.106 0.000 1.216 24 I CB 0.638 38.728 38.000 0.150 0.000 1.415 24 I HN -0.048 nan 8.210 nan 0.000 0.480 25 T N 7.013 121.590 114.554 0.040 0.000 2.658 25 T HA -0.156 4.194 4.350 0.000 0.000 0.252 25 T C 0.735 175.443 174.700 0.012 0.000 1.021 25 T CA 0.066 62.175 62.100 0.016 0.000 1.169 25 T CB -0.212 68.654 68.868 -0.003 0.000 1.015 25 T HN 0.506 nan 8.240 nan 0.000 0.489 26 K N 4.500 124.904 120.400 0.008 0.000 1.913 26 K HA 0.023 4.343 4.320 0.000 0.000 0.233 26 K C 0.852 177.450 176.600 -0.004 0.000 1.243 26 K CA 0.448 56.736 56.287 0.002 0.000 1.381 26 K CB -0.597 31.903 32.500 0.000 0.000 0.859 26 K HN 0.563 nan 8.250 nan 0.000 0.383 27 T N 0.120 114.671 114.554 -0.005 0.000 3.236 27 T HA 0.143 4.493 4.350 0.000 0.000 0.146 27 T C -0.280 174.409 174.700 -0.017 0.000 0.898 27 T CA 0.483 62.582 62.100 -0.003 0.000 0.882 27 T CB 0.269 69.146 68.868 0.015 0.000 1.609 27 T HN 0.670 nan 8.240 nan 0.000 0.316 28 E N 0.001 120.185 120.200 -0.027 0.000 3.774 28 E HA -0.100 4.250 4.350 0.000 0.000 0.192 28 E C -2.473 174.101 176.600 -0.044 0.000 1.099 28 E CA 0.785 57.146 56.400 -0.066 0.000 2.333 28 E CB -1.866 27.786 29.700 -0.081 0.000 1.735 28 E HN 0.505 nan 8.360 nan 0.000 0.433 29 P HA 0.122 nan 4.420 nan 0.000 0.272 29 P C -0.797 176.523 177.300 0.034 0.000 1.223 29 P CA 0.421 63.515 63.100 -0.009 0.000 0.784 29 P CB 0.521 32.217 31.700 -0.007 0.000 0.923 30 E N 1.111 121.341 120.200 0.051 0.000 2.216 30 E HA 0.153 4.503 4.350 0.000 0.000 0.279 30 E C 0.018 176.707 176.600 0.149 0.000 0.997 30 E CA -1.051 55.429 56.400 0.134 0.000 0.817 30 E CB 0.997 30.746 29.700 0.080 0.000 1.096 30 E HN 0.323 nan 8.360 nan 0.000 0.393 31 K N 1.910 122.424 120.400 0.191 0.000 2.366 31 K HA -0.061 4.259 4.320 0.000 0.000 0.272 31 K C 0.183 176.849 176.600 0.109 0.000 1.151 31 K CA 0.225 56.562 56.287 0.084 0.000 1.173 31 K CB -0.005 32.454 32.500 -0.069 0.000 0.853 31 K HN 0.350 nan 8.250 nan 0.000 0.473 32 S N 4.165 119.905 115.700 0.067 0.000 2.626 32 S HA 0.363 4.833 4.470 0.000 0.000 0.257 32 S C 0.718 175.343 174.600 0.042 0.000 1.288 32 S CA 0.042 58.277 58.200 0.058 0.000 0.980 32 S CB -0.017 63.206 63.200 0.038 0.000 0.975 32 S HN 0.806 nan 8.310 nan 0.000 0.577 33 L N -0.113 121.133 121.223 0.038 0.000 5.931 33 L HA -0.180 4.160 4.340 0.000 0.000 0.053 33 L C 0.253 177.146 176.870 0.039 0.000 3.123 33 L CA 1.016 55.872 54.840 0.026 0.000 1.237 33 L CB -1.452 40.612 42.059 0.008 0.000 3.142 33 L HN 0.560 nan 8.230 nan 0.000 1.112 34 V N 4.704 124.636 119.914 0.030 0.000 2.450 34 V HA 0.168 4.288 4.120 0.000 0.000 0.264 34 V C 0.276 176.440 176.094 0.118 0.000 0.996 34 V CA 1.214 63.542 62.300 0.047 0.000 1.138 34 V CB -1.333 30.497 31.823 0.012 0.000 1.051 34 V HN 0.560 nan 8.190 nan 0.000 0.470 35 K N 4.335 124.801 120.400 0.111 0.000 6.951 35 K HA -0.118 4.202 4.320 0.000 0.000 0.575 35 K C -2.878 173.784 176.600 0.102 0.000 2.580 35 K CA 0.295 56.647 56.287 0.109 0.000 2.030 35 K CB -0.965 31.626 32.500 0.151 0.000 2.303 35 K HN 0.559 nan 8.250 nan 0.000 0.183 36 P HA 0.512 nan 4.420 nan 0.000 0.292 36 P C -0.760 176.599 177.300 0.098 0.000 1.311 36 P CA -0.950 62.190 63.100 0.067 0.000 0.995 36 P CB 1.025 32.742 31.700 0.029 0.000 1.387 37 L N -0.202 121.117 121.223 0.159 0.000 2.399 37 L HA 0.477 4.817 4.340 0.000 0.000 0.265 37 L C 1.079 178.016 176.870 0.112 0.000 1.089 37 L CA -1.122 53.792 54.840 0.124 0.000 0.802 37 L CB 0.339 42.470 42.059 0.120 0.000 1.180 37 L HN 0.426 nan 8.230 nan 0.000 0.454 38 K N 2.236 122.678 120.400 0.069 0.000 2.550 38 K HA -0.071 4.249 4.320 0.000 0.000 0.280 38 K C -0.308 176.329 176.600 0.063 0.000 0.987 38 K CA 0.316 56.638 56.287 0.058 0.000 1.048 38 K CB 0.452 32.973 32.500 0.036 0.000 0.879 38 K HN 0.543 nan 8.250 nan 0.000 0.491 39 K N 3.611 124.055 120.400 0.072 0.000 2.316 39 K HA 0.122 4.442 4.320 0.000 0.000 0.267 39 K C -1.095 175.522 176.600 0.029 0.000 1.025 39 K CA -0.479 55.840 56.287 0.053 0.000 0.896 39 K CB 1.089 33.657 32.500 0.114 0.000 1.124 39 K HN 0.496 nan 8.250 nan 0.000 0.451 40 T N 3.289 117.842 114.554 -0.001 0.000 2.825 40 T HA 0.087 4.437 4.350 0.000 0.000 0.270 40 T C 0.540 175.246 174.700 0.011 0.000 0.919 40 T CA -0.238 61.864 62.100 0.003 0.000 1.159 40 T CB 0.323 69.184 68.868 -0.011 0.000 0.889 40 T HN 0.704 nan 8.240 nan 0.000 0.565 41 G N 1.780 110.596 108.800 0.028 0.000 2.441 41 G HA2 0.495 4.455 3.960 0.000 0.000 0.243 41 G HA3 0.495 4.455 3.960 0.000 0.000 0.243 41 G C 0.202 175.116 174.900 0.024 0.000 1.281 41 G CA -0.474 44.647 45.100 0.036 0.000 0.854 41 G HN 0.939 nan 8.290 nan 0.000 0.560 42 G N 1.819 110.633 108.800 0.023 0.000 2.378 42 G HA2 0.420 4.380 3.960 0.000 0.000 0.306 42 G HA3 0.420 4.380 3.960 0.000 0.000 0.306 42 G C 0.422 175.331 174.900 0.016 0.000 1.413 42 G CA -0.378 44.732 45.100 0.017 0.000 1.123 42 G HN 0.813 nan 8.290 nan 0.000 0.587 43 R N 1.438 121.949 120.500 0.018 0.000 2.148 43 R HA 0.013 4.353 4.340 0.000 0.000 0.223 43 R C 1.171 177.469 176.300 -0.003 0.000 1.088 43 R CA 1.445 57.552 56.100 0.012 0.000 0.985 43 R CB -0.407 29.902 30.300 0.015 0.000 0.880 43 R HN 0.490 nan 8.270 nan 0.000 0.451 44 N N 0.606 119.303 118.700 -0.005 0.000 2.547 44 N HA 0.080 4.820 4.740 0.000 0.000 0.301 44 N C -0.152 175.352 175.510 -0.009 0.000 1.328 44 N CA -0.260 52.784 53.050 -0.010 0.000 0.932 44 N CB -0.211 38.270 38.487 -0.010 0.000 1.104 44 N HN 0.305 nan 8.380 nan 0.000 0.548 45 N N -1.225 117.469 118.700 -0.011 0.000 3.384 45 N HA 0.088 4.828 4.740 0.000 0.000 0.352 45 N C -1.064 174.441 175.510 -0.009 0.000 1.466 45 N CA -0.430 52.613 53.050 -0.011 0.000 0.629 45 N CB -0.463 38.015 38.487 -0.016 0.000 1.810 45 N HN 0.520 nan 8.380 nan 0.000 0.575 46 Q N 0.155 119.949 119.800 -0.009 0.000 2.409 46 Q HA 0.483 4.823 4.340 0.000 0.000 0.240 46 Q C 0.505 176.502 176.000 -0.006 0.000 1.226 46 Q CA 0.274 56.072 55.803 -0.007 0.000 0.895 46 Q CB -0.264 28.470 28.738 -0.008 0.000 1.491 46 Q HN 0.895 nan 8.270 nan 0.000 0.509 47 G N 1.680 110.478 108.800 -0.004 0.000 2.601 47 G HA2 -0.193 3.767 3.960 0.000 0.000 0.233 47 G HA3 -0.193 3.767 3.960 0.000 0.000 0.233 47 G C -0.561 174.338 174.900 -0.002 0.000 1.896 47 G CA -0.843 44.256 45.100 -0.002 0.000 1.514 47 G HN 0.395 nan 8.290 nan 0.000 0.512 48 R N 0.721 121.219 120.500 -0.004 0.000 2.604 48 R HA 0.664 5.004 4.340 0.000 0.000 0.287 48 R C 0.344 176.640 176.300 -0.008 0.000 0.970 48 R CA -1.017 55.082 56.100 -0.003 0.000 0.946 48 R CB 0.871 31.172 30.300 0.002 0.000 1.127 48 R HN 0.567 nan 8.270 nan 0.000 0.473 49 I N 1.706 122.268 120.570 -0.012 0.000 2.741 49 I HA -0.117 4.053 4.170 0.000 0.000 0.288 49 I C 1.410 177.516 176.117 -0.019 0.000 1.192 49 I CA 0.922 62.206 61.300 -0.026 0.000 1.426 49 I CB 0.281 38.250 38.000 -0.051 0.000 1.367 49 I HN 0.750 nan 8.210 nan 0.000 0.563 50 T N 1.970 116.509 114.554 -0.025 0.000 3.209 50 T HA 0.328 4.678 4.350 0.000 0.000 0.295 50 T C -0.078 174.606 174.700 -0.026 0.000 0.977 50 T CA -0.240 61.846 62.100 -0.024 0.000 0.922 50 T CB 0.111 68.957 68.868 -0.036 0.000 1.152 50 T HN 0.266 nan 8.240 nan 0.000 0.527 51 V N 2.298 122.191 119.914 -0.035 0.000 2.498 51 V HA 0.455 4.575 4.120 0.000 0.000 0.283 51 V C -0.180 175.839 176.094 -0.124 0.000 1.015 51 V CA -1.146 61.133 62.300 -0.035 0.000 0.867 51 V CB 1.378 33.199 31.823 -0.004 0.000 1.025 51 V HN 0.356 nan 8.190 nan 0.000 0.441 52 R N 3.385 123.719 120.500 -0.276 0.000 2.817 52 R HA 0.250 4.590 4.340 0.000 0.000 0.264 52 R C 0.370 176.321 176.300 -0.582 0.000 1.009 52 R CA 0.189 55.829 56.100 -0.766 0.000 1.133 52 R CB -0.058 29.275 30.300 -1.613 0.000 1.013 52 R HN 0.614 nan 8.270 nan 0.000 0.453 53 F N -2.366 117.552 119.950 -0.053 0.000 3.034 53 F HA -0.275 4.252 4.527 0.000 0.000 0.286 53 F C 0.145 175.945 175.800 -0.001 0.000 0.804 53 F CA 0.411 58.381 58.000 -0.050 0.000 1.161 53 F CB -1.532 37.387 39.000 -0.136 0.000 1.317 53 F HN 0.399 nan 8.300 nan 0.000 0.453 54 R N 0.770 121.318 120.500 0.080 0.000 2.596 54 R HA 0.880 5.220 4.340 0.000 0.000 0.267 54 R C 0.795 177.139 176.300 0.074 0.000 1.026 54 R CA -0.131 56.016 56.100 0.078 0.000 1.087 54 R CB 1.144 31.470 30.300 0.043 0.000 1.132 54 R HN 0.561 nan 8.270 nan 0.000 0.531 55 G N -1.178 107.670 108.800 0.080 0.000 2.340 55 G HA2 0.356 4.316 3.960 0.000 0.000 0.527 55 G HA3 0.356 4.316 3.960 0.000 0.000 0.527 55 G C -0.006 174.949 174.900 0.090 0.000 1.381 55 G CA 0.159 45.303 45.100 0.074 0.000 1.001 55 G HN 0.825 nan 8.290 nan 0.000 0.626 56 G N -0.586 108.263 108.800 0.081 0.000 2.581 56 G HA2 0.419 4.379 3.960 0.000 0.000 0.289 56 G HA3 0.419 4.379 3.960 0.000 0.000 0.289 56 G C 1.656 176.627 174.900 0.119 0.000 1.303 56 G CA 1.785 46.939 45.100 0.090 0.000 0.931 56 G HN 3.217 nan 8.290 nan 0.000 0.555 57 G N -2.422 106.467 108.800 0.149 0.000 3.019 57 G HA2 0.280 4.240 3.960 0.000 0.000 0.686 57 G HA3 0.280 4.240 3.960 0.000 0.000 0.686 57 G C -0.073 174.941 174.900 0.191 0.000 1.056 57 G CA 0.698 45.920 45.100 0.202 0.000 0.774 57 G HN 2.143 nan 8.290 nan 0.000 0.583 58 H N 1.070 120.194 119.070 0.089 0.000 3.163 58 H HA 0.117 4.673 4.556 0.000 0.000 0.321 58 H C 1.199 176.551 175.328 0.039 0.000 1.006 58 H CA 1.137 57.199 56.048 0.023 0.000 1.344 58 H CB 0.509 30.267 29.762 -0.008 0.000 1.272 58 H HN 0.733 nan 8.280 nan 0.000 0.594 59 K N 3.373 124.024 120.400 0.417 0.000 2.355 59 K HA 0.162 4.482 4.320 0.000 0.000 0.270 59 K C -0.537 176.214 176.600 0.252 0.000 1.003 59 K CA -0.123 56.329 56.287 0.276 0.000 0.957 59 K CB 0.547 33.141 32.500 0.157 0.000 0.939 59 K HN 0.623 nan 8.250 nan 0.000 0.482 60 R N 3.187 123.769 120.500 0.137 0.000 2.621 60 R HA 0.342 4.682 4.340 0.000 0.000 0.292 60 R C -1.121 175.229 176.300 0.083 0.000 0.969 60 R CA -1.126 55.026 56.100 0.087 0.000 0.887 60 R CB 1.142 31.499 30.300 0.095 0.000 1.180 60 R HN 0.354 nan 8.270 nan 0.000 0.450 61 L N 3.044 124.300 121.223 0.055 0.000 2.326 61 L HA 0.227 4.567 4.340 0.000 0.000 0.278 61 L C -0.475 176.440 176.870 0.074 0.000 1.092 61 L CA -0.350 54.527 54.840 0.062 0.000 0.810 61 L CB 0.457 42.534 42.059 0.030 0.000 1.153 61 L HN 0.596 nan 8.230 nan 0.000 0.439 62 Y N 4.287 124.581 120.300 -0.010 0.000 2.477 62 Y HA 0.321 4.871 4.550 0.000 0.000 0.349 62 Y C 0.408 176.278 175.900 -0.051 0.000 0.977 62 Y CA -0.676 57.408 58.100 -0.027 0.000 1.214 62 Y CB 0.264 38.717 38.460 -0.012 0.000 1.124 62 Y HN 0.527 nan 8.280 nan 0.000 0.521 63 R N 6.751 126.900 120.500 -0.585 0.000 2.446 63 R HA 0.112 4.452 4.340 0.000 0.000 0.314 63 R C -0.077 175.573 176.300 -1.084 0.000 1.003 63 R CA 0.077 55.773 56.100 -0.672 0.000 1.018 63 R CB 0.131 29.990 30.300 -0.735 0.000 0.945 63 R HN 0.812 nan 8.270 nan 0.000 0.419 64 I N 6.200 126.489 120.570 -0.467 0.000 2.311 64 I HA 0.081 4.251 4.170 0.000 0.000 0.297 64 I C 0.160 176.193 176.117 -0.141 0.000 1.131 64 I CA -0.591 60.642 61.300 -0.113 0.000 1.289 64 I CB 0.001 38.111 38.000 0.183 0.000 1.446 64 I HN 0.530 nan 8.210 nan 0.000 0.524 65 I N 4.884 125.286 120.570 -0.280 0.000 2.934 65 I HA 0.446 4.616 4.170 0.000 0.000 0.315 65 I C -0.686 175.194 176.117 -0.395 0.000 0.997 65 I CA -0.505 60.567 61.300 -0.381 0.000 1.184 65 I CB 1.295 38.902 38.000 -0.655 0.000 1.400 65 I HN 0.619 nan 8.210 nan 0.000 0.549 66 D N 2.398 122.577 120.400 -0.370 0.000 2.412 66 D HA 0.346 4.986 4.640 0.000 0.000 0.224 66 D C -0.337 175.836 176.300 -0.212 0.000 1.093 66 D CA -0.196 53.660 54.000 -0.240 0.000 0.850 66 D CB 0.051 40.778 40.800 -0.122 0.000 1.046 66 D HN 0.467 nan 8.370 nan 0.000 0.507 67 F N 2.905 122.808 119.950 -0.079 0.000 2.682 67 F HA 0.175 4.702 4.527 0.000 0.000 0.308 67 F C 0.475 176.201 175.800 -0.123 0.000 1.093 67 F CA -0.587 57.382 58.000 -0.050 0.000 1.244 67 F CB 0.488 39.485 39.000 -0.006 0.000 1.052 67 F HN 0.203 nan 8.300 nan 0.000 0.573 68 K N 0.078 120.385 120.400 -0.156 0.000 2.471 68 K HA 0.482 4.802 4.320 0.000 0.000 0.252 68 K C -0.003 176.191 176.600 -0.677 0.000 0.938 68 K CA -0.832 55.095 56.287 -0.600 0.000 0.796 68 K CB 2.302 33.980 32.500 -1.370 0.000 1.161 68 K HN -0.069 nan 8.250 nan 0.000 0.425 69 R N 1.237 121.424 120.500 -0.522 0.000 2.308 69 R HA 0.047 4.387 4.340 0.000 0.000 0.202 69 R C 0.912 176.968 176.300 -0.405 0.000 0.898 69 R CA 0.310 56.203 56.100 -0.344 0.000 1.046 69 R CB 0.157 30.390 30.300 -0.112 0.000 1.026 69 R HN 0.882 nan 8.270 nan 0.000 0.512 70 W N 1.416 122.446 121.300 -0.450 0.000 2.699 70 W HA 0.053 4.713 4.660 0.000 0.000 0.249 70 W C 0.533 176.909 176.519 -0.237 0.000 1.280 70 W CA -0.008 57.067 57.345 -0.450 0.000 1.345 70 W CB -0.280 28.860 29.460 -0.533 0.000 1.128 70 W HN -0.163 nan 8.180 nan 0.000 0.642 71 D N 1.538 121.641 120.400 -0.495 0.000 2.158 71 D HA -0.178 4.462 4.640 0.000 0.000 0.197 71 D C 1.200 177.400 176.300 -0.167 0.000 0.995 71 D CA 1.480 55.337 54.000 -0.238 0.000 0.846 71 D CB -0.293 40.303 40.800 -0.339 0.000 0.941 71 D HN 0.188 nan 8.370 nan 0.000 0.456 72 K N 1.424 121.680 120.400 -0.239 0.000 3.095 72 K HA 0.171 4.491 4.320 0.000 0.000 0.220 72 K C -0.311 176.234 176.600 -0.093 0.000 1.216 72 K CA -0.243 55.885 56.287 -0.264 0.000 1.167 72 K CB 0.770 32.922 32.500 -0.580 0.000 1.199 72 K HN 0.034 nan 8.250 nan 0.000 0.458 73 V N -1.532 118.365 119.914 -0.027 0.000 2.901 73 V HA 0.135 4.255 4.120 0.000 0.000 0.307 73 V C 1.548 177.662 176.094 0.033 0.000 1.084 73 V CA 0.254 62.572 62.300 0.030 0.000 1.184 73 V CB 0.042 31.896 31.823 0.052 0.000 0.941 73 V HN 0.724 nan 8.190 nan 0.000 0.493 74 G N 2.858 111.691 108.800 0.056 0.000 2.291 74 G HA2 -0.262 3.699 3.960 0.000 0.000 0.287 74 G HA3 -0.262 3.699 3.960 0.000 0.000 0.287 74 G C 0.209 175.146 174.900 0.062 0.000 0.998 74 G CA 0.770 45.901 45.100 0.052 0.000 0.728 74 G HN 0.808 nan 8.290 nan 0.000 0.519 75 I N 1.509 122.127 120.570 0.079 0.000 2.287 75 I HA 0.199 4.369 4.170 0.000 0.000 0.290 75 I C -2.006 174.265 176.117 0.255 0.000 1.069 75 I CA -1.964 59.409 61.300 0.121 0.000 1.237 75 I CB 0.856 38.879 38.000 0.038 0.000 1.418 75 I HN -0.128 nan 8.210 nan 0.000 0.481 76 P HA 0.220 nan 4.420 nan 0.000 0.272 76 P C -0.564 176.782 177.300 0.076 0.000 1.223 76 P CA -0.133 63.034 63.100 0.111 0.000 0.784 76 P CB 1.001 32.731 31.700 0.052 0.000 0.923 77 A N 1.634 124.339 122.820 -0.191 0.000 2.469 77 A HA 0.636 4.956 4.320 0.000 0.000 0.299 77 A C -0.787 176.643 177.584 -0.257 0.000 1.098 77 A CA -0.766 51.007 52.037 -0.441 0.000 0.737 77 A CB 1.169 19.302 19.000 -1.446 0.000 1.312 77 A HN 0.434 nan 8.150 nan 0.000 0.414 78 K N 1.048 121.340 120.400 -0.180 0.000 2.183 78 K HA 0.500 4.820 4.320 0.000 0.000 0.274 78 K C -0.876 175.621 176.600 -0.171 0.000 1.009 78 K CA -0.449 55.766 56.287 -0.120 0.000 0.888 78 K CB 1.192 33.663 32.500 -0.047 0.000 1.078 78 K HN 0.384 nan 8.250 nan 0.000 0.459 79 V N 5.716 125.540 119.914 -0.151 0.000 2.356 79 V HA -0.049 4.071 4.120 0.000 0.000 0.244 79 V C 1.335 177.307 176.094 -0.204 0.000 1.120 79 V CA 0.626 62.828 62.300 -0.165 0.000 1.181 79 V CB -0.526 31.236 31.823 -0.103 0.000 1.244 79 V HN 1.008 nan 8.190 nan 0.000 0.487 80 A N 4.148 126.755 122.820 -0.354 0.000 1.917 80 A HA 0.275 4.595 4.320 0.000 0.000 0.219 80 A C 1.186 178.590 177.584 -0.300 0.000 1.182 80 A CA 1.717 53.444 52.037 -0.517 0.000 0.633 80 A CB -0.004 18.196 19.000 -1.333 0.000 0.819 80 A HN 1.339 nan 8.150 nan 0.000 0.448 81 A N -2.179 120.501 122.820 -0.233 0.000 2.599 81 A HA 0.593 4.913 4.320 0.000 0.000 0.294 81 A C -1.138 176.412 177.584 -0.056 0.000 1.055 81 A CA -0.562 51.401 52.037 -0.122 0.000 0.683 81 A CB 0.372 19.302 19.000 -0.116 0.000 1.278 81 A HN 0.281 nan 8.150 nan 0.000 0.412 82 I N 1.687 122.252 120.570 -0.008 0.000 2.330 82 I HA 0.377 4.547 4.170 0.000 0.000 0.289 82 I C -0.108 176.047 176.117 0.063 0.000 1.001 82 I CA 0.014 61.332 61.300 0.030 0.000 1.193 82 I CB 1.504 39.521 38.000 0.027 0.000 1.345 82 I HN 0.695 nan 8.210 nan 0.000 0.461 83 E N 4.837 125.096 120.200 0.098 0.000 2.277 83 E HA 0.277 4.627 4.350 0.000 0.000 0.266 83 E C -1.295 175.350 176.600 0.074 0.000 0.901 83 E CA -0.950 55.515 56.400 0.109 0.000 0.782 83 E CB 2.561 32.369 29.700 0.180 0.000 1.228 83 E HN 0.431 nan 8.360 nan 0.000 0.424 84 Y N 2.033 122.306 120.300 -0.045 0.000 2.442 84 Y HA 0.021 4.571 4.550 0.000 0.000 0.330 84 Y C -0.313 175.511 175.900 -0.127 0.000 1.129 84 Y CA 0.282 58.348 58.100 -0.057 0.000 1.365 84 Y CB 0.624 39.034 38.460 -0.083 0.000 1.233 84 Y HN 0.384 nan 8.280 nan 0.000 0.529 85 D N 8.631 128.826 120.400 -0.342 0.000 2.408 85 D HA 0.227 4.867 4.640 0.000 0.000 0.243 85 D C -2.185 173.932 176.300 -0.304 0.000 1.075 85 D CA -2.444 51.399 54.000 -0.263 0.000 0.832 85 D CB 2.289 42.883 40.800 -0.344 0.000 1.162 85 D HN 0.354 nan 8.370 nan 0.000 0.515 86 P HA 0.026 nan 4.420 nan 0.000 0.236 86 P C 0.034 177.355 177.300 0.036 0.000 1.177 86 P CA 0.319 63.522 63.100 0.173 0.000 0.773 86 P CB 0.379 32.187 31.700 0.181 0.000 0.878 87 N N 1.220 119.905 118.700 -0.025 0.000 2.376 87 N HA 0.110 4.850 4.740 0.000 0.000 0.249 87 N C 0.365 175.866 175.510 -0.015 0.000 1.140 87 N CA -0.100 52.965 53.050 0.025 0.000 0.870 87 N CB 0.453 39.012 38.487 0.120 0.000 1.124 87 N HN 0.379 nan 8.380 nan 0.000 0.505 88 R N -2.000 118.442 120.500 -0.097 0.000 2.709 88 R HA 0.237 4.577 4.340 0.000 0.000 0.270 88 R C -0.033 176.131 176.300 -0.227 0.000 1.038 88 R CA -0.677 55.349 56.100 -0.122 0.000 0.872 88 R CB 0.169 30.408 30.300 -0.101 0.000 1.259 88 R HN -0.104 nan 8.270 nan 0.000 0.473 89 S N 0.217 115.747 115.700 -0.284 0.000 2.414 89 S HA 0.083 4.553 4.470 0.000 0.000 0.227 89 S C 1.271 175.650 174.600 -0.367 0.000 1.022 89 S CA 0.353 58.226 58.200 -0.545 0.000 0.958 89 S CB -0.165 62.560 63.200 -0.791 0.000 0.797 89 S HN 0.760 nan 8.310 nan 0.000 0.493 90 A N 2.340 125.016 122.820 -0.240 0.000 2.346 90 A HA 0.479 4.799 4.320 0.000 0.000 0.255 90 A C 0.472 177.941 177.584 -0.193 0.000 1.113 90 A CA -0.389 51.541 52.037 -0.177 0.000 0.798 90 A CB 0.239 19.163 19.000 -0.127 0.000 1.073 90 A HN 0.438 nan 8.150 nan 0.000 0.502 91 R N -0.169 120.245 120.500 -0.143 0.000 2.445 91 R HA 0.418 4.758 4.340 0.000 0.000 0.308 91 R C -1.043 175.193 176.300 -0.107 0.000 0.961 91 R CA -0.735 55.285 56.100 -0.133 0.000 0.862 91 R CB 1.233 31.496 30.300 -0.063 0.000 1.144 91 R HN 0.672 nan 8.270 nan 0.000 0.447 92 I N 0.096 120.587 120.570 -0.131 0.000 2.575 92 I HA 0.372 4.542 4.170 0.000 0.000 0.285 92 I C 0.239 176.381 176.117 0.041 0.000 1.085 92 I CA -0.583 60.661 61.300 -0.094 0.000 1.403 92 I CB 0.843 38.672 38.000 -0.285 0.000 1.409 92 I HN 0.544 nan 8.210 nan 0.000 0.557 93 A N 7.313 130.173 122.820 0.067 0.000 2.260 93 A HA 0.589 4.909 4.320 0.000 0.000 0.314 93 A C -0.392 177.247 177.584 0.091 0.000 1.257 93 A CA -0.699 51.375 52.037 0.061 0.000 0.871 93 A CB 0.632 19.636 19.000 0.008 0.000 1.166 93 A HN 0.907 nan 8.150 nan 0.000 0.522 94 L N 5.512 126.743 121.223 0.014 0.000 2.261 94 L HA 0.557 4.897 4.340 0.000 0.000 0.289 94 L C -1.265 175.415 176.870 -0.316 0.000 1.059 94 L CA -0.283 54.359 54.840 -0.330 0.000 0.816 94 L CB 0.109 41.733 42.059 -0.726 0.000 1.191 94 L HN 0.651 nan 8.230 nan 0.000 0.431 95 L N 3.792 124.857 121.223 -0.263 0.000 2.322 95 L HA 0.493 4.833 4.340 0.000 0.000 0.279 95 L C -0.214 176.544 176.870 -0.187 0.000 1.036 95 L CA -0.739 53.928 54.840 -0.289 0.000 0.807 95 L CB 0.867 42.726 42.059 -0.333 0.000 1.226 95 L HN 0.393 nan 8.230 nan 0.000 0.433 96 H N 1.543 120.482 119.070 -0.218 0.000 2.705 96 H HA 0.322 4.878 4.556 0.000 0.000 0.291 96 H C -1.033 174.191 175.328 -0.174 0.000 1.085 96 H CA -0.646 55.316 56.048 -0.144 0.000 1.357 96 H CB 0.298 29.998 29.762 -0.103 0.000 1.419 96 H HN 0.472 nan 8.280 nan 0.000 0.462 97 Y N 2.248 122.578 120.300 0.050 0.000 2.335 97 Y HA -0.059 4.491 4.550 0.000 0.000 0.331 97 Y C 1.845 177.744 175.900 -0.002 0.000 1.094 97 Y CA -0.182 57.923 58.100 0.009 0.000 1.253 97 Y CB 0.888 39.338 38.460 -0.016 0.000 1.203 97 Y HN 0.406 nan 8.280 nan 0.000 0.508 98 V N 2.098 122.097 119.914 0.142 0.000 2.311 98 V HA -0.413 3.707 4.120 0.000 0.000 0.256 98 V C 1.884 178.026 176.094 0.079 0.000 1.077 98 V CA 2.436 64.789 62.300 0.087 0.000 1.067 98 V CB -0.411 31.460 31.823 0.081 0.000 0.659 98 V HN 0.856 nan 8.190 nan 0.000 0.451 99 D N -0.893 119.577 120.400 0.117 0.000 2.311 99 D HA -0.013 4.627 4.640 0.000 0.000 0.212 99 D C 1.700 178.014 176.300 0.023 0.000 0.972 99 D CA 1.570 55.599 54.000 0.048 0.000 0.887 99 D CB -0.054 40.748 40.800 0.004 0.000 0.915 99 D HN 0.581 nan 8.370 nan 0.000 0.497 100 G N 0.089 108.913 108.800 0.039 0.000 2.659 100 G HA2 -0.315 3.645 3.960 0.000 0.000 0.212 100 G HA3 -0.315 3.645 3.960 0.000 0.000 0.212 100 G C 0.283 175.186 174.900 0.005 0.000 1.226 100 G CA 0.178 45.274 45.100 -0.006 0.000 0.739 100 G HN 0.549 nan 8.290 nan 0.000 0.528 101 E N 1.988 122.203 120.200 0.024 0.000 2.442 101 E HA 0.397 4.747 4.350 0.000 0.000 0.262 101 E C 0.086 176.766 176.600 0.133 0.000 1.004 101 E CA 0.361 56.777 56.400 0.027 0.000 0.928 101 E CB 0.227 29.900 29.700 -0.045 0.000 0.937 101 E HN 0.484 nan 8.360 nan 0.000 0.446 102 K N 4.310 124.761 120.400 0.085 0.000 2.207 102 K HA 0.521 4.841 4.320 0.000 0.000 0.255 102 K C -0.524 176.117 176.600 0.069 0.000 0.941 102 K CA -0.890 55.466 56.287 0.115 0.000 0.825 102 K CB 1.763 34.300 32.500 0.062 0.000 1.119 102 K HN 0.486 nan 8.250 nan 0.000 0.430 103 R N 1.555 122.101 120.500 0.076 0.000 2.799 103 R HA 0.366 4.706 4.340 0.000 0.000 0.270 103 R C -1.140 175.127 176.300 -0.056 0.000 1.010 103 R CA -1.027 55.084 56.100 0.019 0.000 0.916 103 R CB 0.611 30.953 30.300 0.070 0.000 1.228 103 R HN 0.472 nan 8.270 nan 0.000 0.469 104 Y N 0.714 120.969 120.300 -0.074 0.000 2.320 104 Y HA 0.353 4.903 4.550 0.000 0.000 0.334 104 Y C 0.580 176.394 175.900 -0.143 0.000 1.055 104 Y CA -0.820 57.211 58.100 -0.114 0.000 1.143 104 Y CB 1.341 39.709 38.460 -0.153 0.000 1.193 104 Y HN 0.501 nan 8.280 nan 0.000 0.477 105 I N 4.879 125.472 120.570 0.038 0.000 2.664 105 I HA 0.362 4.532 4.170 0.000 0.000 0.308 105 I C -0.369 175.729 176.117 -0.031 0.000 0.984 105 I CA -1.057 60.233 61.300 -0.017 0.000 1.213 105 I CB 0.793 38.815 38.000 0.036 0.000 1.379 105 I HN 0.560 nan 8.210 nan 0.000 0.501 106 I N 6.342 126.877 120.570 -0.058 0.000 2.588 106 I HA 0.378 4.548 4.170 0.000 0.000 0.283 106 I C -0.436 175.656 176.117 -0.040 0.000 1.119 106 I CA -0.126 61.140 61.300 -0.058 0.000 1.419 106 I CB 0.681 38.675 38.000 -0.010 0.000 1.394 106 I HN 0.779 nan 8.210 nan 0.000 0.562 107 A N 9.816 132.602 122.820 -0.057 0.000 2.279 107 A HA 0.628 4.948 4.320 0.000 0.000 0.306 107 A C -2.371 175.187 177.584 -0.043 0.000 1.300 107 A CA -1.534 50.490 52.037 -0.022 0.000 0.925 107 A CB -0.190 18.802 19.000 -0.012 0.000 1.152 107 A HN 0.686 nan 8.150 nan 0.000 0.544 108 P HA 0.039 nan 4.420 nan 0.000 0.272 108 P C -0.478 176.858 177.300 0.061 0.000 1.230 108 P CA -0.258 62.893 63.100 0.085 0.000 0.788 108 P CB 0.657 32.564 31.700 0.346 0.000 0.949 109 D N 0.064 120.501 120.400 0.062 0.000 2.443 109 D HA 0.162 4.802 4.640 0.000 0.000 0.239 109 D C 1.551 177.883 176.300 0.054 0.000 1.136 109 D CA 1.819 55.848 54.000 0.048 0.000 0.879 109 D CB 0.244 41.073 40.800 0.049 0.000 1.195 109 D HN 0.699 nan 8.370 nan 0.000 0.443 110 G N 2.522 111.346 108.800 0.040 0.000 2.317 110 G HA2 -0.282 3.678 3.960 0.000 0.000 0.227 110 G HA3 -0.282 3.678 3.960 0.000 0.000 0.227 110 G C 0.450 175.368 174.900 0.030 0.000 1.042 110 G CA 0.220 45.342 45.100 0.035 0.000 0.623 110 G HN 0.591 nan 8.290 nan 0.000 0.509 111 L N 1.542 122.786 121.223 0.035 0.000 2.554 111 L HA 0.458 4.798 4.340 0.000 0.000 0.293 111 L C 0.470 177.347 176.870 0.012 0.000 1.252 111 L CA 1.091 55.946 54.840 0.024 0.000 0.862 111 L CB 0.443 42.519 42.059 0.028 0.000 1.113 111 L HN 0.590 nan 8.230 nan 0.000 0.510 112 Q N 2.090 121.891 119.800 0.001 0.000 2.345 112 Q HA 0.527 4.867 4.340 0.000 0.000 0.275 112 Q C -1.087 174.900 176.000 -0.021 0.000 1.063 112 Q CA -1.055 54.745 55.803 -0.005 0.000 0.819 112 Q CB 2.038 30.775 28.738 -0.001 0.000 1.356 112 Q HN 0.498 nan 8.270 nan 0.000 0.418 113 V N 0.268 120.168 119.914 -0.024 0.000 2.644 113 V HA 0.346 4.466 4.120 0.000 0.000 0.305 113 V C 1.099 177.169 176.094 -0.039 0.000 1.053 113 V CA 0.646 62.920 62.300 -0.042 0.000 1.186 113 V CB -0.654 31.148 31.823 -0.035 0.000 0.895 113 V HN 1.010 nan 8.190 nan 0.000 0.490 114 G N 2.459 111.226 108.800 -0.055 0.000 2.401 114 G HA2 -0.177 3.783 3.960 0.000 0.000 0.283 114 G HA3 -0.177 3.783 3.960 0.000 0.000 0.283 114 G C -0.362 174.518 174.900 -0.034 0.000 1.117 114 G CA 0.390 45.465 45.100 -0.042 0.000 1.051 114 G HN 1.382 nan 8.290 nan 0.000 0.510 115 Q N -0.802 118.972 119.800 -0.044 0.000 2.379 115 Q HA 0.590 4.930 4.340 0.000 0.000 0.278 115 Q C -0.574 175.399 176.000 -0.045 0.000 1.068 115 Q CA -0.877 54.906 55.803 -0.033 0.000 0.816 115 Q CB 1.522 30.246 28.738 -0.024 0.000 1.387 115 Q HN 0.300 nan 8.270 nan 0.000 0.413 116 Q N 1.752 121.533 119.800 -0.031 0.000 2.279 116 Q HA 0.493 4.833 4.340 0.000 0.000 0.256 116 Q C -1.064 174.917 176.000 -0.032 0.000 0.937 116 Q CA -0.253 55.528 55.803 -0.036 0.000 0.933 116 Q CB 1.690 30.419 28.738 -0.016 0.000 1.189 116 Q HN 0.481 nan 8.270 nan 0.000 0.417 117 V N 3.315 123.197 119.914 -0.054 0.000 2.960 117 V HA 0.930 5.050 4.120 0.000 0.000 0.315 117 V C -1.573 174.512 176.094 -0.014 0.000 1.087 117 V CA -0.532 61.751 62.300 -0.028 0.000 0.982 117 V CB 2.138 33.937 31.823 -0.040 0.000 1.039 117 V HN 0.607 nan 8.190 nan 0.000 0.437 118 V N 3.724 123.661 119.914 0.039 0.000 3.147 118 V HA 0.912 5.032 4.120 0.000 0.000 0.299 118 V C -0.212 175.952 176.094 0.116 0.000 1.302 118 V CA 0.099 62.453 62.300 0.089 0.000 1.015 118 V CB 2.088 33.959 31.823 0.080 0.000 1.086 118 V HN 1.806 nan 8.190 nan 0.000 0.437 119 A N 2.820 125.727 122.820 0.145 0.000 2.295 119 A HA 1.039 5.359 4.320 0.000 0.000 0.318 119 A C 0.373 178.059 177.584 0.171 0.000 1.134 119 A CA 0.188 52.322 52.037 0.162 0.000 0.827 119 A CB 1.148 20.205 19.000 0.095 0.000 1.136 119 A HN 2.698 nan 8.150 nan 0.000 0.493 120 G N 0.511 109.483 108.800 0.286 0.000 2.375 120 G HA2 0.225 4.185 3.960 0.000 0.000 0.663 120 G HA3 0.225 4.185 3.960 0.000 0.000 0.663 120 G C -2.606 172.302 174.900 0.014 0.000 1.391 120 G CA -0.174 45.048 45.100 0.204 0.000 0.949 120 G HN 0.395 nan 8.290 nan 0.000 0.646 121 P HA 0.009 nan 4.420 nan 0.000 0.219 121 P C 1.279 178.352 177.300 -0.379 0.000 1.146 121 P CA 1.701 64.393 63.100 -0.679 0.000 0.808 121 P CB 0.058 31.056 31.700 -1.170 0.000 0.779 122 D N -1.074 119.224 120.400 -0.170 0.000 2.349 122 D HA 0.047 4.687 4.640 0.000 0.000 0.224 122 D C 0.488 176.795 176.300 0.013 0.000 1.029 122 D CA -0.100 53.875 54.000 -0.042 0.000 0.879 122 D CB -0.251 40.536 40.800 -0.021 0.000 0.906 122 D HN 0.026 nan 8.370 nan 0.000 0.528 123 A N 2.605 125.435 122.820 0.017 0.000 2.477 123 A HA 0.333 4.653 4.320 0.000 0.000 0.246 123 A C -1.967 175.650 177.584 0.054 0.000 1.078 123 A CA -1.069 50.996 52.037 0.047 0.000 0.770 123 A CB 0.017 19.058 19.000 0.069 0.000 1.011 123 A HN 0.079 nan 8.150 nan 0.000 0.494 124 P HA 0.022 nan 4.420 nan 0.000 0.268 124 P C -0.400 176.928 177.300 0.046 0.000 1.208 124 P CA -0.039 63.088 63.100 0.045 0.000 0.777 124 P CB 0.385 32.106 31.700 0.036 0.000 0.875 125 I N 2.641 123.237 120.570 0.044 0.000 2.227 125 I HA 0.206 4.376 4.170 0.000 0.000 0.297 125 I C 0.893 177.028 176.117 0.029 0.000 1.173 125 I CA 0.600 61.923 61.300 0.038 0.000 1.356 125 I CB -1.382 36.640 38.000 0.037 0.000 1.485 125 I HN 0.355 nan 8.210 nan 0.000 0.604 126 Q N 2.554 122.370 119.800 0.028 0.000 2.501 126 Q HA 0.412 4.752 4.340 0.000 0.000 0.288 126 Q C -0.697 175.317 176.000 0.023 0.000 1.051 126 Q CA -0.994 54.823 55.803 0.024 0.000 0.788 126 Q CB 3.359 32.111 28.738 0.023 0.000 1.469 126 Q HN 0.149 nan 8.270 nan 0.000 0.416 127 V N 1.736 121.665 119.914 0.025 0.000 2.800 127 V HA -0.113 4.007 4.120 0.000 0.000 0.299 127 V C 1.389 177.505 176.094 0.036 0.000 1.151 127 V CA 2.304 64.624 62.300 0.033 0.000 1.297 127 V CB -0.626 31.220 31.823 0.038 0.000 0.835 127 V HN 1.148 nan 8.190 nan 0.000 0.484 128 G N 3.839 112.665 108.800 0.042 0.000 2.225 128 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 128 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 128 G C 0.202 175.130 174.900 0.047 0.000 0.988 128 G CA 0.138 45.274 45.100 0.059 0.000 0.625 128 G HN 0.679 nan 8.290 nan 0.000 0.527 129 N N 1.533 120.256 118.700 0.038 0.000 2.497 129 N HA 0.565 5.305 4.740 0.000 0.000 0.271 129 N C 0.397 175.955 175.510 0.080 0.000 1.142 129 N CA 0.748 53.835 53.050 0.061 0.000 0.965 129 N CB 1.421 39.943 38.487 0.057 0.000 1.077 129 N HN 0.770 nan 8.380 nan 0.000 0.462 130 A N 2.129 125.034 122.820 0.142 0.000 2.310 130 A HA 0.727 5.047 4.320 0.000 0.000 0.299 130 A C -0.560 177.222 177.584 0.330 0.000 1.147 130 A CA -0.294 51.885 52.037 0.237 0.000 0.818 130 A CB 0.187 19.353 19.000 0.276 0.000 1.096 130 A HN 0.547 nan 8.150 nan 0.000 0.495 131 L N 1.892 123.260 121.223 0.242 0.000 2.506 131 L HA 0.484 4.824 4.340 0.000 0.000 0.257 131 L C -2.697 173.807 176.870 -0.609 0.000 0.964 131 L CA -1.419 53.341 54.840 -0.133 0.000 0.836 131 L CB 2.219 44.255 42.059 -0.038 0.000 1.384 131 L HN 0.380 nan 8.230 nan 0.000 0.410 132 P HA 0.191 nan 4.420 nan 0.000 0.268 132 P C 1.028 178.195 177.300 -0.222 0.000 1.205 132 P CA -0.195 62.435 63.100 -0.782 0.000 0.771 132 P CB 0.674 32.010 31.700 -0.606 0.000 0.858 133 L N 2.025 123.198 121.223 -0.084 0.000 2.034 133 L HA -0.298 4.042 4.340 0.000 0.000 0.217 133 L C 2.623 179.510 176.870 0.028 0.000 1.077 133 L CA 1.862 56.703 54.840 0.001 0.000 0.769 133 L CB -0.638 41.442 42.059 0.036 0.000 0.890 133 L HN 0.482 nan 8.230 nan 0.000 0.435 134 R N -0.805 119.722 120.500 0.046 0.000 2.227 134 R HA -0.262 4.078 4.340 0.000 0.000 0.259 134 R C 1.771 178.033 176.300 -0.062 0.000 1.139 134 R CA 2.166 58.278 56.100 0.020 0.000 0.969 134 R CB -0.491 29.888 30.300 0.132 0.000 0.903 134 R HN 0.242 nan 8.270 nan 0.000 0.452 135 F N -0.433 119.466 119.950 -0.084 0.000 2.660 135 F HA 0.214 4.741 4.527 0.000 0.000 0.302 135 F C 0.090 175.862 175.800 -0.048 0.000 1.103 135 F CA -0.241 57.721 58.000 -0.063 0.000 1.340 135 F CB 0.418 39.372 39.000 -0.076 0.000 1.048 135 F HN -0.147 nan 8.300 nan 0.000 0.551 136 I N 1.279 121.890 120.570 0.069 0.000 2.353 136 I HA 0.286 4.456 4.170 0.000 0.000 0.293 136 I C -2.171 173.950 176.117 0.007 0.000 0.992 136 I CA -2.595 58.729 61.300 0.039 0.000 1.268 136 I CB 0.412 38.428 38.000 0.026 0.000 1.387 136 I HN -0.198 nan 8.210 nan 0.000 0.478 137 P HA 0.007 nan 4.420 nan 0.000 0.264 137 P C -0.159 177.140 177.300 -0.002 0.000 1.193 137 P CA -0.096 63.002 63.100 -0.004 0.000 0.763 137 P CB 0.411 32.114 31.700 0.005 0.000 0.810 138 V N 4.158 124.066 119.914 -0.009 0.000 2.928 138 V HA 0.176 4.296 4.120 0.000 0.000 0.307 138 V C 1.420 177.515 176.094 0.003 0.000 1.105 138 V CA 1.702 64.000 62.300 -0.003 0.000 1.223 138 V CB -0.401 31.418 31.823 -0.007 0.000 0.930 138 V HN 0.999 nan 8.190 nan 0.000 0.499 139 G N 3.738 112.543 108.800 0.007 0.000 2.221 139 G HA2 -0.225 3.735 3.960 0.000 0.000 0.265 139 G HA3 -0.225 3.735 3.960 0.000 0.000 0.265 139 G C 0.169 175.077 174.900 0.013 0.000 1.041 139 G CA 0.609 45.715 45.100 0.011 0.000 0.807 139 G HN 1.731 nan 8.290 nan 0.000 0.502 140 T N -2.473 112.089 114.554 0.013 0.000 2.902 140 T HA 0.716 5.066 4.350 0.000 0.000 0.283 140 T C 0.469 175.180 174.700 0.018 0.000 1.009 140 T CA -0.316 61.792 62.100 0.015 0.000 1.051 140 T CB 2.369 71.244 68.868 0.012 0.000 0.999 140 T HN 1.494 nan 8.240 nan 0.000 0.474 141 V N 1.056 120.982 119.914 0.021 0.000 2.555 141 V HA 0.741 4.861 4.120 0.000 0.000 0.286 141 V C 0.213 176.318 176.094 0.017 0.000 1.044 141 V CA -0.671 61.647 62.300 0.029 0.000 1.026 141 V CB 0.516 32.363 31.823 0.040 0.000 0.981 141 V HN 0.871 nan 8.190 nan 0.000 0.480 142 V N 4.763 124.689 119.914 0.020 0.000 3.147 142 V HA 0.700 4.820 4.120 0.000 0.000 0.306 142 V C -0.479 175.632 176.094 0.028 0.000 1.209 142 V CA -0.316 61.965 62.300 -0.032 0.000 1.023 142 V CB 2.345 34.153 31.823 -0.025 0.000 1.059 142 V HN 1.319 nan 8.190 nan 0.000 0.435 143 H N 2.180 121.288 119.070 0.063 0.000 3.471 143 H HA 0.711 5.267 4.556 0.000 0.000 0.318 143 H C 0.425 175.799 175.328 0.077 0.000 1.676 143 H CA -0.389 55.695 56.048 0.061 0.000 1.293 143 H CB 1.476 31.274 29.762 0.059 0.000 1.738 143 H HN 1.580 nan 8.280 nan 0.000 0.690 144 A N 0.494 123.604 122.820 0.484 0.000 2.364 144 A HA -0.128 4.192 4.320 0.000 0.000 0.288 144 A C -0.115 177.584 177.584 0.191 0.000 1.433 144 A CA 0.860 53.104 52.037 0.346 0.000 0.757 144 A CB -2.498 16.842 19.000 0.567 0.000 1.098 144 A HN 0.422 nan 8.150 nan 0.000 0.380 145 V N 2.046 122.032 119.914 0.120 0.000 2.432 145 V HA 0.201 4.321 4.120 0.000 0.000 0.275 145 V C 0.970 177.116 176.094 0.087 0.000 1.043 145 V CA -0.596 61.767 62.300 0.104 0.000 0.925 145 V CB 1.245 33.116 31.823 0.080 0.000 0.985 145 V HN 0.705 nan 8.190 nan 0.000 0.466 146 E N 2.247 122.528 120.200 0.135 0.000 2.438 146 E HA 0.009 4.359 4.350 0.000 0.000 0.261 146 E C 0.272 176.924 176.600 0.086 0.000 1.103 146 E CA -0.176 56.301 56.400 0.129 0.000 0.959 146 E CB 0.868 30.689 29.700 0.203 0.000 0.958 146 E HN 0.483 nan 8.360 nan 0.000 0.447 147 L N 1.424 122.684 121.223 0.062 0.000 2.453 147 L HA 0.157 4.497 4.340 0.000 0.000 0.190 147 L C 0.269 177.162 176.870 0.039 0.000 1.093 147 L CA 1.209 56.072 54.840 0.038 0.000 0.834 147 L CB 0.246 42.311 42.059 0.011 0.000 1.090 147 L HN 0.447 nan 8.230 nan 0.000 0.489 148 E N 1.418 121.633 120.200 0.026 0.000 2.283 148 E HA 0.283 4.633 4.350 0.000 0.000 0.267 148 E C -2.366 174.241 176.600 0.011 0.000 1.045 148 E CA -2.237 54.172 56.400 0.015 0.000 0.884 148 E CB 0.722 30.420 29.700 -0.002 0.000 1.106 148 E HN 0.134 nan 8.360 nan 0.000 0.408 149 P HA 0.020 nan 4.420 nan 0.000 0.275 149 P C -0.652 176.581 177.300 -0.111 0.000 1.228 149 P CA -0.155 62.881 63.100 -0.106 0.000 0.786 149 P CB 0.692 32.219 31.700 -0.289 0.000 0.927 150 K N 0.461 120.767 120.400 -0.156 0.000 3.407 150 K HA -0.175 4.145 4.320 0.000 0.000 0.312 150 K C 0.592 177.352 176.600 0.267 0.000 1.302 150 K CA 1.075 57.202 56.287 -0.267 0.000 0.931 150 K CB -1.931 30.308 32.500 -0.435 0.000 1.257 150 K HN 0.628 nan 8.250 nan 0.000 0.454 151 K N 0.217 120.764 120.400 0.245 0.000 2.374 151 K HA 0.172 4.492 4.320 0.000 0.000 0.202 151 K C 0.614 177.329 176.600 0.192 0.000 1.040 151 K CA 0.595 56.992 56.287 0.183 0.000 1.085 151 K CB 1.063 33.617 32.500 0.089 0.000 0.873 151 K HN 0.421 nan 8.250 nan 0.000 0.539 152 G N 1.339 110.302 108.800 0.272 0.000 2.697 152 G HA2 -0.048 3.912 3.960 0.000 0.000 0.686 152 G HA3 -0.048 3.912 3.960 0.000 0.000 0.686 152 G C -0.567 174.399 174.900 0.111 0.000 1.179 152 G CA -0.658 44.546 45.100 0.174 0.000 0.765 152 G HN 0.214 nan 8.290 nan 0.000 0.649 153 A N 0.843 123.713 122.820 0.085 0.000 2.540 153 A HA 0.604 4.924 4.320 0.000 0.000 0.239 153 A C 1.149 178.599 177.584 -0.224 0.000 1.061 153 A CA 1.405 53.431 52.037 -0.019 0.000 0.758 153 A CB 0.310 19.327 19.000 0.028 0.000 0.991 153 A HN 1.020 nan 8.150 nan 0.000 0.502 154 K N 0.838 121.151 120.400 -0.145 0.000 2.589 154 K HA 0.247 4.567 4.320 0.000 0.000 0.218 154 K C -0.794 175.735 176.600 -0.117 0.000 1.468 154 K CA -0.083 56.105 56.287 -0.165 0.000 1.002 154 K CB 0.336 32.787 32.500 -0.081 0.000 1.200 154 K HN 0.571 nan 8.250 nan 0.000 0.614 155 L N 0.528 121.713 121.223 -0.063 0.000 2.303 155 L HA 0.556 4.896 4.340 0.000 0.000 0.266 155 L C -0.537 176.335 176.870 0.003 0.000 1.011 155 L CA -0.680 54.148 54.840 -0.020 0.000 0.818 155 L CB 1.358 43.424 42.059 0.012 0.000 1.326 155 L HN 0.125 nan 8.230 nan 0.000 0.435 156 A N 2.002 124.834 122.820 0.020 0.000 1.513 156 A HA -0.176 4.144 4.320 0.000 0.000 0.215 156 A C 0.624 178.231 177.584 0.039 0.000 1.177 156 A CA 1.557 53.620 52.037 0.044 0.000 0.766 156 A CB -0.919 18.133 19.000 0.087 0.000 1.132 156 A HN 0.819 nan 8.150 nan 0.000 0.213 157 R N 0.881 121.375 120.500 -0.009 0.000 2.486 157 R HA 0.478 4.818 4.340 0.000 0.000 0.388 157 R C 0.876 177.150 176.300 -0.043 0.000 0.810 157 R CA 0.287 56.368 56.100 -0.031 0.000 1.057 157 R CB -0.447 29.837 30.300 -0.027 0.000 1.670 157 R HN 1.014 nan 8.270 nan 0.000 0.551 158 A N 1.544 124.339 122.820 -0.041 0.000 1.997 158 A HA 0.689 5.009 4.320 0.000 0.000 0.212 158 A C 0.872 178.402 177.584 -0.091 0.000 1.178 158 A CA 0.776 52.781 52.037 -0.053 0.000 0.698 158 A CB 0.352 19.344 19.000 -0.014 0.000 0.842 158 A HN 0.762 nan 8.150 nan 0.000 0.458 159 A N -3.216 119.567 122.820 -0.063 0.000 1.814 159 A HA 0.513 4.833 4.320 0.000 0.000 0.507 159 A C 1.103 178.689 177.584 0.004 0.000 0.197 159 A CA 0.205 52.212 52.037 -0.049 0.000 0.286 159 A CB -1.215 17.748 19.000 -0.061 0.000 2.865 159 A HN 2.184 nan 8.150 nan 0.000 0.453 160 G N 1.868 110.671 108.800 0.006 0.000 2.219 160 G HA2 -0.098 3.862 3.960 0.000 0.000 0.271 160 G HA3 -0.098 3.862 3.960 0.000 0.000 0.271 160 G C 0.755 175.676 174.900 0.036 0.000 0.991 160 G CA 1.749 46.866 45.100 0.029 0.000 0.685 160 G HN 2.496 nan 8.290 nan 0.000 0.531 161 T N 0.242 114.812 114.554 0.027 0.000 2.930 161 T HA 0.558 4.908 4.350 0.000 0.000 0.306 161 T C 0.515 175.255 174.700 0.066 0.000 1.045 161 T CA 0.348 62.471 62.100 0.038 0.000 1.134 161 T CB 1.725 70.608 68.868 0.025 0.000 0.961 161 T HN 1.186 nan 8.240 nan 0.000 0.545 162 S N 0.172 115.916 115.700 0.073 0.000 2.794 162 S HA 0.912 5.382 4.470 0.000 0.000 0.299 162 S C -1.096 173.550 174.600 0.076 0.000 1.179 162 S CA -1.068 57.190 58.200 0.097 0.000 0.838 162 S CB 1.645 64.894 63.200 0.083 0.000 1.206 162 S HN 1.296 nan 8.310 nan 0.000 0.523 163 A N 0.205 123.068 122.820 0.071 0.000 2.549 163 A HA 0.731 5.051 4.320 0.000 0.000 0.297 163 A C -1.451 176.158 177.584 0.043 0.000 1.061 163 A CA -0.751 51.318 52.037 0.053 0.000 0.690 163 A CB 1.527 20.559 19.000 0.054 0.000 1.287 163 A HN 0.636 nan 8.150 nan 0.000 0.402 164 Q N 1.595 121.416 119.800 0.035 0.000 2.245 164 Q HA 0.405 4.745 4.340 0.000 0.000 0.256 164 Q C -0.569 175.447 176.000 0.027 0.000 0.942 164 Q CA -0.779 55.041 55.803 0.029 0.000 0.896 164 Q CB 1.910 30.662 28.738 0.025 0.000 1.272 164 Q HN 0.672 nan 8.270 nan 0.000 0.442 165 I N 2.173 122.757 120.570 0.023 0.000 2.363 165 I HA 0.051 4.221 4.170 0.000 0.000 0.292 165 I C 0.680 176.808 176.117 0.018 0.000 1.075 165 I CA 0.019 61.332 61.300 0.023 0.000 1.333 165 I CB 0.646 38.657 38.000 0.018 0.000 1.415 165 I HN 0.559 nan 8.210 nan 0.000 0.502 166 Q N 4.082 123.894 119.800 0.020 0.000 2.319 166 Q HA 0.384 4.724 4.340 0.000 0.000 0.202 166 Q C 0.572 176.579 176.000 0.013 0.000 0.896 166 Q CA 0.285 56.098 55.803 0.016 0.000 0.942 166 Q CB 0.707 29.456 28.738 0.017 0.000 1.083 166 Q HN 1.033 nan 8.270 nan 0.000 0.510 167 G N -0.351 108.457 108.800 0.013 0.000 2.343 167 G HA2 0.006 3.966 3.960 0.000 0.000 0.465 167 G HA3 0.006 3.966 3.960 0.000 0.000 0.465 167 G C -1.410 173.500 174.900 0.016 0.000 1.282 167 G CA -1.077 44.028 45.100 0.009 0.000 0.996 167 G HN 0.094 nan 8.290 nan 0.000 0.521 168 R N -0.450 120.057 120.500 0.012 0.000 2.854 168 R HA 0.665 5.005 4.340 0.000 0.000 0.271 168 R C -1.022 175.295 176.300 0.029 0.000 0.994 168 R CA -0.931 55.181 56.100 0.020 0.000 0.945 168 R CB 2.166 32.463 30.300 -0.004 0.000 1.194 168 R HN 0.378 nan 8.270 nan 0.000 0.476 169 E N 1.520 121.754 120.200 0.056 0.000 3.896 169 E HA 0.164 4.514 4.350 0.000 0.000 0.217 169 E C 0.570 177.200 176.600 0.051 0.000 1.150 169 E CA 0.045 56.482 56.400 0.062 0.000 1.338 169 E CB 1.170 30.929 29.700 0.099 0.000 1.242 169 E HN 0.978 nan 8.360 nan 0.000 0.435 170 G N 2.586 111.390 108.800 0.006 0.000 3.581 170 G HA2 -0.410 3.550 3.960 0.000 0.000 0.336 170 G HA3 -0.410 3.550 3.960 0.000 0.000 0.336 170 G C 0.844 175.698 174.900 -0.077 0.000 1.259 170 G CA 0.680 45.764 45.100 -0.028 0.000 1.001 170 G HN 0.419 nan 8.290 nan 0.000 0.662 171 D N 0.364 120.686 120.400 -0.130 0.000 2.363 171 D HA 0.317 4.957 4.640 0.000 0.000 0.226 171 D C 0.868 176.743 176.300 -0.708 0.000 1.020 171 D CA 0.686 54.471 54.000 -0.357 0.000 0.892 171 D CB 0.069 40.632 40.800 -0.394 0.000 0.900 171 D HN 0.400 nan 8.370 nan 0.000 0.531 172 Y N -1.146 119.037 120.300 -0.196 0.000 3.072 172 Y HA 0.576 5.126 4.550 0.000 0.000 0.314 172 Y C 0.025 175.888 175.900 -0.062 0.000 1.446 172 Y CA -0.983 57.022 58.100 -0.159 0.000 1.055 172 Y CB 0.999 39.403 38.460 -0.094 0.000 1.365 172 Y HN -0.386 nan 8.280 nan 0.000 0.657 173 V N 0.358 120.408 119.914 0.227 0.000 3.234 173 V HA 0.395 4.515 4.120 0.000 0.000 0.280 173 V C -1.946 174.209 176.094 0.102 0.000 1.580 173 V CA -0.875 61.493 62.300 0.114 0.000 1.032 173 V CB 2.204 34.077 31.823 0.084 0.000 1.203 173 V HN 0.480 nan 8.190 nan 0.000 0.459 174 I N 5.352 125.959 120.570 0.062 0.000 2.390 174 I HA 0.455 4.625 4.170 0.000 0.000 0.283 174 I C -0.469 175.671 176.117 0.038 0.000 1.016 174 I CA -0.304 61.023 61.300 0.045 0.000 1.151 174 I CB 1.371 39.391 38.000 0.032 0.000 1.293 174 I HN 0.316 nan 8.210 nan 0.000 0.458 175 L N 5.605 126.852 121.223 0.039 0.000 2.334 175 L HA 0.496 4.836 4.340 0.000 0.000 0.277 175 L C 0.517 177.405 176.870 0.029 0.000 1.075 175 L CA -0.674 54.188 54.840 0.036 0.000 0.804 175 L CB 1.113 43.196 42.059 0.041 0.000 1.174 175 L HN 0.572 nan 8.230 nan 0.000 0.438 176 R N 3.654 124.171 120.500 0.028 0.000 2.235 176 R HA 0.405 4.745 4.340 0.000 0.000 0.338 176 R C -0.666 175.652 176.300 0.029 0.000 1.087 176 R CA -0.470 55.645 56.100 0.025 0.000 0.948 176 R CB 0.095 30.409 30.300 0.023 0.000 1.099 176 R HN 0.552 nan 8.270 nan 0.000 0.483 177 L N 6.322 127.562 121.223 0.028 0.000 2.467 177 L HA 0.192 4.532 4.340 0.000 0.000 0.270 177 L C -1.016 175.871 176.870 0.028 0.000 1.205 177 L CA -1.829 53.028 54.840 0.029 0.000 0.828 177 L CB 0.401 42.474 42.059 0.024 0.000 1.101 177 L HN 0.498 nan 8.230 nan 0.000 0.479 178 P HA -0.171 nan 4.420 nan 0.000 0.218 178 P C 1.444 178.759 177.300 0.025 0.000 1.146 178 P CA 1.174 64.292 63.100 0.030 0.000 0.820 178 P CB 0.153 31.872 31.700 0.032 0.000 0.778 179 S N -0.944 114.770 115.700 0.022 0.000 2.423 179 S HA -0.071 4.399 4.470 0.000 0.000 0.238 179 S C 1.902 176.513 174.600 0.018 0.000 1.028 179 S CA 1.710 59.922 58.200 0.019 0.000 1.000 179 S CB -1.098 62.112 63.200 0.017 0.000 0.797 179 S HN 0.471 nan 8.310 nan 0.000 0.487 180 G N 0.957 109.769 108.800 0.019 0.000 2.217 180 G HA2 -0.307 3.653 3.960 0.000 0.000 0.246 180 G HA3 -0.307 3.653 3.960 0.000 0.000 0.246 180 G C 0.012 174.921 174.900 0.015 0.000 0.990 180 G CA 0.363 45.474 45.100 0.017 0.000 0.627 180 G HN 0.587 nan 8.290 nan 0.000 0.522 181 E N 0.563 120.772 120.200 0.015 0.000 2.481 181 E HA 0.296 4.646 4.350 0.000 0.000 0.263 181 E C 0.255 176.864 176.600 0.016 0.000 0.992 181 E CA -0.095 56.314 56.400 0.014 0.000 0.938 181 E CB 0.110 29.819 29.700 0.015 0.000 0.933 181 E HN 0.258 nan 8.360 nan 0.000 0.453 182 L N 5.470 126.701 121.223 0.013 0.000 2.280 182 L HA 0.412 4.752 4.340 0.000 0.000 0.287 182 L C 0.082 176.961 176.870 0.016 0.000 1.023 182 L CA -0.333 54.516 54.840 0.014 0.000 0.819 182 L CB 1.185 43.250 42.059 0.010 0.000 1.212 182 L HN 0.620 nan 8.230 nan 0.000 0.420 183 R N 3.390 123.902 120.500 0.021 0.000 2.628 183 R HA 0.363 4.703 4.340 0.000 0.000 0.288 183 R C -0.785 175.527 176.300 0.021 0.000 0.980 183 R CA -0.872 55.242 56.100 0.024 0.000 0.891 183 R CB 2.253 32.567 30.300 0.024 0.000 1.188 183 R HN 0.499 nan 8.270 nan 0.000 0.450 184 K N 2.810 123.216 120.400 0.011 0.000 2.383 184 K HA 0.227 4.547 4.320 0.000 0.000 0.286 184 K C -0.537 176.023 176.600 -0.067 0.000 1.051 184 K CA -0.197 56.071 56.287 -0.033 0.000 0.974 184 K CB 1.272 33.702 32.500 -0.115 0.000 0.968 184 K HN 0.209 nan 8.250 nan 0.000 0.475 185 V N 2.273 122.238 119.914 0.085 0.000 2.769 185 V HA 0.150 4.270 4.120 0.000 0.000 0.312 185 V C -0.121 176.266 176.094 0.488 0.000 1.061 185 V CA -1.048 61.362 62.300 0.183 0.000 0.931 185 V CB 1.638 33.531 31.823 0.117 0.000 1.010 185 V HN 0.784 nan 8.190 nan 0.000 0.433 186 H N 1.487 120.782 119.070 0.375 0.000 2.790 186 H HA 0.274 4.830 4.556 0.000 0.000 0.358 186 H C 1.338 176.635 175.328 -0.051 0.000 1.103 186 H CA 0.643 56.694 56.048 0.005 0.000 1.426 186 H CB 1.567 31.222 29.762 -0.178 0.000 1.424 186 H HN 0.811 nan 8.280 nan 0.000 0.599 187 G N 2.800 111.722 108.800 0.204 0.000 2.446 187 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 187 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 187 G C 1.306 176.278 174.900 0.120 0.000 1.168 187 G CA 0.455 45.641 45.100 0.144 0.000 0.771 187 G HN 0.663 nan 8.290 nan 0.000 0.551 188 E N -0.128 120.139 120.200 0.111 0.000 2.267 188 E HA -0.083 4.267 4.350 0.000 0.000 0.197 188 E C 1.071 177.622 176.600 -0.082 0.000 0.998 188 E CA 0.080 56.411 56.400 -0.115 0.000 0.830 188 E CB -0.587 28.903 29.700 -0.350 0.000 0.751 188 E HN 0.267 nan 8.360 nan 0.000 0.491 189 C N 2.160 121.453 119.300 -0.013 0.000 2.648 189 C HA -0.041 4.419 4.460 0.000 0.000 0.406 189 C C 0.517 175.564 174.990 0.096 0.000 1.406 189 C CA -0.519 58.545 59.018 0.077 0.000 1.610 189 C CB -1.977 25.824 27.740 0.102 0.000 2.451 189 C HN 0.156 nan 8.230 nan 0.000 0.608 190 Y N 2.535 122.910 120.300 0.124 0.000 2.537 190 Y HA 0.360 4.910 4.550 0.000 0.000 0.339 190 Y C 0.873 176.848 175.900 0.125 0.000 1.066 190 Y CA 0.593 58.782 58.100 0.148 0.000 1.357 190 Y CB 0.217 38.819 38.460 0.238 0.000 1.175 190 Y HN 0.831 nan 8.280 nan 0.000 0.525 191 A N 2.752 125.667 122.820 0.159 0.000 2.269 191 A HA 0.708 5.028 4.320 0.000 0.000 0.327 191 A C -0.077 177.574 177.584 0.111 0.000 1.112 191 A CA -0.427 51.683 52.037 0.121 0.000 0.865 191 A CB 0.903 19.934 19.000 0.053 0.000 1.227 191 A HN 0.577 nan 8.150 nan 0.000 0.498 192 T N -0.586 113.966 114.554 -0.003 0.000 2.824 192 T HA 0.484 4.834 4.350 0.000 0.000 0.282 192 T C -0.434 174.059 174.700 -0.344 0.000 0.993 192 T CA -0.490 61.549 62.100 -0.103 0.000 0.967 192 T CB 0.765 69.626 68.868 -0.011 0.000 0.960 192 T HN 0.722 nan 8.240 nan 0.000 0.441 193 V N 5.048 124.858 119.914 -0.173 0.000 2.644 193 V HA 0.484 4.604 4.120 0.000 0.000 0.305 193 V C 1.410 177.394 176.094 -0.183 0.000 1.053 193 V CA 2.089 64.307 62.300 -0.136 0.000 1.186 193 V CB -0.165 31.635 31.823 -0.038 0.000 0.895 193 V HN 1.547 nan 8.190 nan 0.000 0.490 194 G N 3.865 112.611 108.800 -0.090 0.000 2.483 194 G HA2 0.379 4.339 3.960 0.000 0.000 0.521 194 G HA3 0.379 4.339 3.960 0.000 0.000 0.521 194 G C -0.550 174.472 174.900 0.203 0.000 1.278 194 G CA -0.176 44.952 45.100 0.046 0.000 0.965 194 G HN 1.668 nan 8.290 nan 0.000 0.504 195 A N -1.317 121.659 122.820 0.261 0.000 2.356 195 A HA 0.829 5.149 4.320 0.000 0.000 0.323 195 A C 1.372 179.060 177.584 0.174 0.000 1.119 195 A CA 0.401 52.589 52.037 0.250 0.000 0.790 195 A CB 1.794 20.867 19.000 0.121 0.000 1.273 195 A HN 1.847 nan 8.150 nan 0.000 0.452 196 V N 1.535 121.462 119.914 0.022 0.000 2.546 196 V HA 0.051 4.171 4.120 0.000 0.000 0.254 196 V C 1.635 177.670 176.094 -0.099 0.000 1.076 196 V CA 1.997 64.183 62.300 -0.190 0.000 1.087 196 V CB -1.968 29.761 31.823 -0.155 0.000 0.674 196 V HN 2.060 nan 8.190 nan 0.000 0.470 197 G N -0.192 108.597 108.800 -0.019 0.000 2.860 197 G HA2 -0.327 3.633 3.960 0.000 0.000 0.553 197 G HA3 -0.327 3.633 3.960 0.000 0.000 0.553 197 G C 0.126 175.017 174.900 -0.015 0.000 1.439 197 G CA 0.142 45.239 45.100 -0.005 0.000 0.879 197 G HN 0.917 nan 8.290 nan 0.000 0.545 198 N N -1.487 117.214 118.700 0.002 0.000 2.705 198 N HA -0.108 4.632 4.740 0.000 0.000 0.255 198 N C 1.426 176.957 175.510 0.035 0.000 1.008 198 N CA 1.079 54.138 53.050 0.014 0.000 0.742 198 N CB -0.961 37.522 38.487 -0.007 0.000 0.906 198 N HN 1.963 nan 8.380 nan 0.000 0.541 199 A N -0.061 122.779 122.820 0.034 0.000 2.209 199 A HA -0.072 4.248 4.320 0.000 0.000 0.212 199 A C 1.577 179.194 177.584 0.055 0.000 1.158 199 A CA 0.897 52.961 52.037 0.045 0.000 0.742 199 A CB 0.098 19.119 19.000 0.034 0.000 0.790 199 A HN 0.603 nan 8.150 nan 0.000 0.472 200 D N -1.299 119.131 120.400 0.050 0.000 2.347 200 D HA -0.083 4.557 4.640 0.000 0.000 0.215 200 D C 1.444 177.770 176.300 0.043 0.000 0.976 200 D CA 0.760 54.779 54.000 0.033 0.000 0.884 200 D CB -0.102 40.705 40.800 0.012 0.000 0.915 200 D HN 0.734 nan 8.370 nan 0.000 0.526 201 H N 2.805 121.866 119.070 -0.015 0.000 2.357 201 H HA -0.187 4.369 4.556 0.000 0.000 0.296 201 H C 2.139 177.465 175.328 -0.003 0.000 1.108 201 H CA 2.484 58.525 56.048 -0.011 0.000 1.273 201 H CB 0.087 29.841 29.762 -0.012 0.000 1.367 201 H HN 0.099 nan 8.280 nan 0.000 0.498 202 K N -0.256 120.083 120.400 -0.101 0.000 2.113 202 K HA -0.171 4.149 4.320 0.000 0.000 0.208 202 K C 0.991 177.499 176.600 -0.153 0.000 1.047 202 K CA 1.780 57.979 56.287 -0.146 0.000 0.928 202 K CB -0.187 32.300 32.500 -0.022 0.000 0.716 202 K HN 0.280 nan 8.250 nan 0.000 0.446 203 N N 1.856 120.498 118.700 -0.097 0.000 2.485 203 N HA 0.078 4.818 4.740 0.000 0.000 0.199 203 N C 0.311 175.776 175.510 -0.075 0.000 1.236 203 N CA 0.283 53.291 53.050 -0.070 0.000 0.852 203 N CB -0.245 38.221 38.487 -0.035 0.000 1.018 203 N HN 0.539 nan 8.380 nan 0.000 0.457 204 I N -2.143 118.354 120.570 -0.121 0.000 2.365 204 I HA 0.312 4.482 4.170 0.000 0.000 0.291 204 I C -0.373 175.701 176.117 -0.072 0.000 1.004 204 I CA -0.748 60.506 61.300 -0.078 0.000 1.311 204 I CB 1.091 39.052 38.000 -0.065 0.000 1.401 204 I HN -0.379 nan 8.210 nan 0.000 0.491 205 V N 7.857 127.751 119.914 -0.034 0.000 2.364 205 V HA 0.143 4.263 4.120 0.000 0.000 0.272 205 V C 1.320 177.387 176.094 -0.044 0.000 1.036 205 V CA -0.501 61.773 62.300 -0.045 0.000 0.880 205 V CB 1.180 32.986 31.823 -0.028 0.000 0.991 205 V HN 0.811 nan 8.190 nan 0.000 0.460 206 L N 3.927 125.110 121.223 -0.066 0.000 1.956 206 L HA -0.079 4.261 4.340 0.000 0.000 0.216 206 L C 1.711 178.508 176.870 -0.121 0.000 1.073 206 L CA 2.591 57.378 54.840 -0.089 0.000 0.762 206 L CB -0.994 41.005 42.059 -0.100 0.000 0.889 206 L HN 0.988 nan 8.230 nan 0.000 0.433 207 G N -0.224 108.515 108.800 -0.102 0.000 3.050 207 G HA2 -0.243 3.717 3.960 0.000 0.000 0.234 207 G HA3 -0.243 3.717 3.960 0.000 0.000 0.234 207 G C 0.057 174.884 174.900 -0.121 0.000 1.521 207 G CA 0.132 45.181 45.100 -0.086 0.000 1.090 207 G HN 0.454 nan 8.290 nan 0.000 0.556 208 K N 1.488 121.778 120.400 -0.183 0.000 2.402 208 K HA 0.514 4.834 4.320 0.000 0.000 0.265 208 K C 1.485 177.961 176.600 -0.207 0.000 0.978 208 K CA 0.796 56.969 56.287 -0.190 0.000 0.913 208 K CB 0.765 33.123 32.500 -0.238 0.000 0.954 208 K HN 1.392 nan 8.250 nan 0.000 0.511 209 A N 2.480 125.200 122.820 -0.166 0.000 2.066 209 A HA 0.059 4.379 4.320 0.000 0.000 0.218 209 A C 1.352 178.817 177.584 -0.199 0.000 1.157 209 A CA 1.135 53.083 52.037 -0.148 0.000 0.670 209 A CB -0.841 18.101 19.000 -0.097 0.000 0.804 209 A HN 0.897 nan 8.150 nan 0.000 0.453 210 G N -1.959 106.674 108.800 -0.278 0.000 2.418 210 G HA2 0.263 4.223 3.960 0.000 0.000 0.276 210 G HA3 0.263 4.223 3.960 0.000 0.000 0.276 210 G C 0.703 175.161 174.900 -0.737 0.000 1.442 210 G CA 0.829 45.673 45.100 -0.426 0.000 1.066 210 G HN 0.755 nan 8.290 nan 0.000 0.553 211 R N -2.654 116.891 120.500 -1.591 0.000 1.196 211 R HA -0.283 4.057 4.340 0.000 0.000 0.018 211 R C 2.257 178.333 176.300 -0.373 0.000 0.961 211 R CA 2.681 57.999 56.100 -1.303 0.000 1.985 211 R CB -1.817 27.935 30.300 -0.914 0.000 0.134 211 R HN 0.525 nan 8.270 nan 0.000 0.731 212 S N -0.355 115.184 115.700 -0.267 0.000 2.372 212 S HA -0.168 4.302 4.470 0.000 0.000 0.227 212 S C 1.618 176.208 174.600 -0.018 0.000 1.044 212 S CA 1.624 59.771 58.200 -0.087 0.000 1.050 212 S CB -0.235 62.915 63.200 -0.083 0.000 0.901 212 S HN 0.405 nan 8.310 nan 0.000 0.447 213 R N 0.381 120.835 120.500 -0.077 0.000 2.080 213 R HA -0.069 4.271 4.340 0.000 0.000 0.236 213 R C 1.996 178.441 176.300 0.242 0.000 1.137 213 R CA 1.382 57.518 56.100 0.060 0.000 0.943 213 R CB -1.357 28.972 30.300 0.048 0.000 0.846 213 R HN 0.542 nan 8.270 nan 0.000 0.431 214 W N 1.302 122.646 121.300 0.075 0.000 2.305 214 W HA -0.138 4.522 4.660 0.000 0.000 0.308 214 W C 1.946 178.538 176.519 0.120 0.000 1.226 214 W CA 0.570 57.977 57.345 0.104 0.000 1.253 214 W CB -1.175 28.354 29.460 0.114 0.000 1.146 214 W HN 0.062 nan 8.180 nan 0.000 0.507 215 L N 0.523 121.938 121.223 0.319 0.000 2.675 215 L HA 0.116 4.456 4.340 0.000 0.000 0.238 215 L C 1.847 178.829 176.870 0.187 0.000 1.155 215 L CA 0.884 55.863 54.840 0.232 0.000 0.881 215 L CB -1.379 40.785 42.059 0.176 0.000 1.008 215 L HN 0.291 nan 8.230 nan 0.000 0.443 216 G N 0.877 109.791 108.800 0.191 0.000 2.153 216 G HA2 -0.312 3.648 3.960 0.000 0.000 0.252 216 G HA3 -0.312 3.648 3.960 0.000 0.000 0.252 216 G C 0.309 175.288 174.900 0.132 0.000 0.994 216 G CA -0.114 45.077 45.100 0.152 0.000 0.698 216 G HN 0.472 nan 8.290 nan 0.000 0.521 217 R N 0.859 121.436 120.500 0.128 0.000 2.204 217 R HA 0.355 4.695 4.340 0.000 0.000 0.341 217 R C 0.680 177.049 176.300 0.114 0.000 1.035 217 R CA -0.675 55.498 56.100 0.122 0.000 0.887 217 R CB 0.781 31.146 30.300 0.108 0.000 1.114 217 R HN 0.212 nan 8.270 nan 0.000 0.473 218 R N 3.133 123.720 120.500 0.144 0.000 2.582 218 R HA 0.199 4.539 4.340 0.000 0.000 0.271 218 R C -2.050 174.325 176.300 0.125 0.000 1.078 218 R CA -1.824 54.362 56.100 0.143 0.000 1.127 218 R CB 0.291 30.697 30.300 0.176 0.000 1.038 218 R HN 0.378 nan 8.270 nan 0.000 0.500 219 P HA -0.048 nan 4.420 nan 0.000 0.263 219 P C -0.768 176.406 177.300 -0.209 0.000 1.195 219 P CA 0.529 63.610 63.100 -0.031 0.000 0.762 219 P CB 0.288 31.977 31.700 -0.018 0.000 0.799 220 H N 1.789 120.549 119.070 -0.518 0.000 2.548 220 H HA 0.428 4.984 4.556 0.000 0.000 0.331 220 H C -0.431 174.428 175.328 -0.782 0.000 1.093 220 H CA -0.917 54.417 56.048 -1.191 0.000 1.367 220 H CB 1.199 30.525 29.762 -0.726 0.000 1.455 220 H HN 0.236 nan 8.280 nan 0.000 0.519 221 V N 6.064 125.700 119.914 -0.464 0.000 2.495 221 V HA 0.391 4.511 4.120 0.000 0.000 0.298 221 V C -0.409 175.638 176.094 -0.077 0.000 1.031 221 V CA -0.935 61.272 62.300 -0.155 0.000 0.871 221 V CB 1.315 33.091 31.823 -0.079 0.000 0.988 221 V HN 0.872 nan 8.190 nan 0.000 0.432 222 R N 4.930 125.336 120.500 -0.157 0.000 2.480 222 R HA 0.186 4.526 4.340 0.000 0.000 0.303 222 R C 1.649 177.785 176.300 -0.273 0.000 0.985 222 R CA 0.750 56.731 56.100 -0.198 0.000 1.051 222 R CB 0.580 30.784 30.300 -0.160 0.000 0.935 222 R HN 1.049 nan 8.270 nan 0.000 0.410 223 G N 3.342 111.832 108.800 -0.517 0.000 2.599 223 G HA2 -0.348 3.612 3.960 0.000 0.000 0.219 223 G HA3 -0.348 3.612 3.960 0.000 0.000 0.219 223 G C 0.482 175.031 174.900 -0.584 0.000 1.193 223 G CA 0.837 45.158 45.100 -1.297 0.000 0.778 223 G HN 0.729 nan 8.290 nan 0.000 0.589 224 A N -0.503 122.181 122.820 -0.227 0.000 2.473 224 A HA 0.596 4.916 4.320 0.000 0.000 0.282 224 A C 1.093 178.622 177.584 -0.091 0.000 1.163 224 A CA 1.137 53.148 52.037 -0.044 0.000 0.827 224 A CB -0.425 18.570 19.000 -0.008 0.000 1.098 224 A HN 2.002 nan 8.150 nan 0.000 0.515 225 A N 2.071 124.846 122.820 -0.075 0.000 3.292 225 A HA 0.008 4.328 4.320 0.000 0.000 0.199 225 A C 0.455 178.005 177.584 -0.058 0.000 2.387 225 A CA 0.554 52.550 52.037 -0.068 0.000 1.688 225 A CB -1.831 17.118 19.000 -0.085 0.000 0.301 225 A HN 0.648 nan 8.150 nan 0.000 0.557 226 M N -0.380 119.183 119.600 -0.062 0.000 2.391 226 M HA 0.494 4.974 4.480 0.000 0.000 0.228 226 M C 0.196 176.493 176.300 -0.004 0.000 0.847 226 M CA -0.650 54.632 55.300 -0.030 0.000 1.605 226 M CB 0.341 32.923 32.600 -0.030 0.000 1.220 226 M HN 0.330 nan 8.290 nan 0.000 0.822 227 N N -0.710 117.996 118.700 0.011 0.000 2.381 227 N HA 0.344 5.084 4.740 0.000 0.000 0.294 227 N C -2.341 173.185 175.510 0.025 0.000 1.216 227 N CA -1.337 51.721 53.050 0.015 0.000 0.803 227 N CB 1.569 40.061 38.487 0.007 0.000 1.372 227 N HN 0.153 nan 8.380 nan 0.000 0.500 228 P HA -0.217 nan 4.420 nan 0.000 0.216 228 P C 1.192 178.492 177.300 -0.002 0.000 1.154 228 P CA 1.224 64.332 63.100 0.013 0.000 0.865 228 P CB 0.095 31.799 31.700 0.007 0.000 0.789 229 V N -0.277 119.636 119.914 -0.001 0.000 2.317 229 V HA -0.279 3.841 4.120 0.000 0.000 0.251 229 V C 1.856 177.941 176.094 -0.016 0.000 1.065 229 V CA 2.398 64.694 62.300 -0.008 0.000 1.049 229 V CB -1.589 30.233 31.823 -0.002 0.000 0.651 229 V HN 0.112 nan 8.190 nan 0.000 0.450 230 D N -1.741 118.658 120.400 -0.003 0.000 2.162 230 D HA 0.028 4.668 4.640 0.000 0.000 0.203 230 D C 0.988 177.283 176.300 -0.008 0.000 0.967 230 D CA 1.305 55.303 54.000 -0.002 0.000 0.840 230 D CB 0.060 40.871 40.800 0.018 0.000 0.972 230 D HN 0.615 nan 8.370 nan 0.000 0.482 231 H N -1.850 117.141 119.070 -0.132 0.000 3.042 231 H HA 0.143 4.699 4.556 0.000 0.000 0.346 231 H C -2.151 173.087 175.328 -0.150 0.000 1.294 231 H CA -1.227 54.702 56.048 -0.198 0.000 1.141 231 H CB 2.575 32.220 29.762 -0.194 0.000 1.872 231 H HN -0.348 nan 8.280 nan 0.000 0.541 232 P HA -0.056 nan 4.420 nan 0.000 0.214 232 P C -0.016 177.381 177.300 0.162 0.000 1.162 232 P CA 1.257 64.235 63.100 -0.203 0.000 0.879 232 P CB 0.157 31.628 31.700 -0.381 0.000 0.786 233 H N -0.931 118.319 119.070 0.301 0.000 2.730 233 H HA 0.414 4.970 4.556 0.000 0.000 0.376 233 H C 0.737 176.155 175.328 0.151 0.000 1.299 233 H CA -0.286 55.887 56.048 0.208 0.000 1.447 233 H CB -0.191 29.650 29.762 0.132 0.000 1.493 233 H HN 0.203 nan 8.280 nan 0.000 0.619 234 G N -0.922 107.977 108.800 0.165 0.000 2.674 234 G HA2 0.318 4.277 3.960 0.000 0.000 0.686 234 G HA3 0.318 4.277 3.960 0.000 0.000 0.686 234 G C 0.115 175.043 174.900 0.047 0.000 1.195 234 G CA -0.404 44.739 45.100 0.072 0.000 0.776 234 G HN 1.243 nan 8.290 nan 0.000 0.654 235 G N 0.391 109.203 108.800 0.020 0.000 2.562 235 G HA2 0.430 4.390 3.960 0.000 0.000 0.250 235 G HA3 0.430 4.390 3.960 0.000 0.000 0.250 235 G C 2.006 176.909 174.900 0.005 0.000 1.269 235 G CA 1.706 46.812 45.100 0.011 0.000 0.919 235 G HN 3.055 nan 8.290 nan 0.000 0.574 236 G N -0.820 107.982 108.800 0.003 0.000 2.337 236 G HA2 -0.174 3.786 3.960 0.000 0.000 0.290 236 G HA3 -0.174 3.786 3.960 0.000 0.000 0.290 236 G C 0.538 175.434 174.900 -0.007 0.000 1.003 236 G CA 1.891 46.990 45.100 -0.002 0.000 0.825 236 G HN 0.948 nan 8.290 nan 0.000 0.509 237 E N -0.464 119.732 120.200 -0.007 0.000 3.196 237 E HA 0.499 4.849 4.350 0.000 0.000 0.268 237 E C 1.188 177.780 176.600 -0.013 0.000 1.430 237 E CA 0.511 56.904 56.400 -0.011 0.000 1.176 237 E CB 0.196 29.889 29.700 -0.011 0.000 1.228 237 E HN 1.360 nan 8.360 nan 0.000 0.730 238 G N 1.404 110.195 108.800 -0.015 0.000 2.683 238 G HA2 -0.213 3.747 3.960 0.000 0.000 0.234 238 G HA3 -0.213 3.747 3.960 0.000 0.000 0.234 238 G C 0.014 174.902 174.900 -0.021 0.000 1.135 238 G CA 0.187 45.277 45.100 -0.017 0.000 0.975 238 G HN 0.383 nan 8.290 nan 0.000 0.511 239 R N -1.986 118.500 120.500 -0.024 0.000 3.460 239 R HA 0.028 4.368 4.340 0.000 0.000 0.622 239 R C 0.262 176.543 176.300 -0.033 0.000 0.241 239 R CA 1.901 57.982 56.100 -0.031 0.000 1.913 239 R CB -1.020 29.260 30.300 -0.033 0.000 0.884 239 R HN 2.433 nan 8.270 nan 0.000 0.616 240 A N 0.315 123.109 122.820 -0.043 0.000 2.571 240 A HA 0.438 4.758 4.320 0.000 0.000 0.296 240 A C -2.636 174.903 177.584 -0.075 0.000 1.005 240 A CA -0.878 51.129 52.037 -0.049 0.000 0.682 240 A CB 1.384 20.361 19.000 -0.039 0.000 1.292 240 A HN 0.506 nan 8.150 nan 0.000 0.420 241 P HA 0.541 nan 4.420 nan 0.000 0.203 241 P C 0.458 177.662 177.300 -0.160 0.000 1.874 241 P CA -0.401 62.633 63.100 -0.111 0.000 1.058 241 P CB 0.568 32.221 31.700 -0.077 0.000 1.848 242 R N 1.102 121.451 120.500 -0.251 0.000 3.442 242 R HA -0.232 4.108 4.340 0.000 0.000 0.216 242 R C 1.289 177.521 176.300 -0.114 0.000 0.747 242 R CA 2.619 58.520 56.100 -0.332 0.000 1.290 242 R CB -2.335 27.745 30.300 -0.367 0.000 0.787 242 R HN 0.592 nan 8.270 nan 0.000 0.625 243 G N 0.662 109.412 108.800 -0.083 0.000 2.151 243 G HA2 -0.104 3.856 3.960 0.000 0.000 0.140 243 G HA3 -0.104 3.856 3.960 0.000 0.000 0.140 243 G C -0.162 174.729 174.900 -0.017 0.000 1.020 243 G CA 0.630 45.710 45.100 -0.035 0.000 0.688 243 G HN 0.636 nan 8.290 nan 0.000 0.500 244 R N -0.866 119.616 120.500 -0.030 0.000 3.976 244 R HA -0.095 4.245 4.340 0.000 0.000 0.448 244 R C -2.873 173.447 176.300 0.034 0.000 0.289 244 R CA 0.630 56.729 56.100 -0.003 0.000 1.411 244 R CB -1.359 28.941 30.300 0.000 0.000 1.199 244 R HN 0.310 nan 8.270 nan 0.000 0.493 245 P HA 0.403 nan 4.420 nan 0.000 0.287 245 P C -2.650 174.718 177.300 0.113 0.000 1.279 245 P CA -1.822 61.311 63.100 0.054 0.000 0.867 245 P CB 0.921 32.653 31.700 0.052 0.000 1.127 246 P HA 0.117 nan 4.420 nan 0.000 0.261 246 P C -0.619 176.820 177.300 0.232 0.000 1.165 246 P CA 1.044 64.295 63.100 0.251 0.000 0.759 246 P CB -0.037 31.754 31.700 0.151 0.000 0.772 247 A N 2.682 125.624 122.820 0.203 0.000 2.532 247 A HA 0.718 5.038 4.320 0.000 0.000 0.290 247 A C -0.121 177.179 177.584 -0.473 0.000 1.143 247 A CA -0.405 51.533 52.037 -0.165 0.000 0.728 247 A CB 1.084 19.956 19.000 -0.214 0.000 1.317 247 A HN 0.473 nan 8.150 nan 0.000 0.414 248 S N 0.031 115.268 115.700 -0.770 0.000 2.652 248 S HA 0.485 4.955 4.470 0.000 0.000 0.270 248 S C -2.062 171.874 174.600 -1.107 0.000 1.243 248 S CA -0.883 56.688 58.200 -1.049 0.000 0.999 248 S CB 0.786 62.701 63.200 -2.143 0.000 0.973 248 S HN 0.332 nan 8.310 nan 0.000 0.544 249 P HA -0.108 nan 4.420 nan 0.000 0.217 249 P C 0.761 177.361 177.300 -1.167 0.000 1.148 249 P CA 1.493 63.786 63.100 -1.346 0.000 0.834 249 P CB -0.033 30.610 31.700 -1.761 0.000 0.783 250 W N -2.397 118.608 121.300 -0.492 0.000 3.077 250 W HA 0.374 5.034 4.660 0.000 0.000 0.266 250 W C 1.408 177.741 176.519 -0.310 0.000 1.300 250 W CA 0.847 58.006 57.345 -0.310 0.000 1.586 250 W CB -0.498 28.902 29.460 -0.100 0.000 1.103 250 W HN 0.155 nan 8.180 nan 0.000 0.652 251 G N -0.134 108.461 108.800 -0.342 0.000 2.481 251 G HA2 -0.195 3.765 3.960 0.000 0.000 0.200 251 G HA3 -0.195 3.765 3.960 0.000 0.000 0.200 251 G C 0.098 174.941 174.900 -0.094 0.000 1.012 251 G CA -0.289 44.697 45.100 -0.189 0.000 0.676 251 G HN 0.156 nan 8.290 nan 0.000 0.488 252 W N 2.726 124.083 121.300 0.096 0.000 2.210 252 W HA 0.605 5.265 4.660 0.000 0.000 0.330 252 W C 0.186 176.750 176.519 0.074 0.000 1.334 252 W CA -0.561 56.834 57.345 0.083 0.000 1.227 252 W CB 0.011 29.529 29.460 0.095 0.000 1.178 252 W HN 0.254 nan 8.180 nan 0.000 0.560 253 Q N 1.717 121.736 119.800 0.364 0.000 2.330 253 Q HA -0.008 4.332 4.340 0.000 0.000 0.279 253 Q C 0.690 176.924 176.000 0.391 0.000 1.024 253 Q CA 0.542 56.502 55.803 0.262 0.000 0.900 253 Q CB 1.020 29.868 28.738 0.184 0.000 1.221 253 Q HN 0.568 nan 8.270 nan 0.000 0.396 254 T N 1.162 115.884 114.554 0.280 0.000 3.040 254 T HA 0.066 4.416 4.350 0.000 0.000 0.266 254 T C -0.530 174.300 174.700 0.217 0.000 1.005 254 T CA -0.304 61.997 62.100 0.335 0.000 0.906 254 T CB 0.315 69.347 68.868 0.273 0.000 1.082 254 T HN 0.363 nan 8.240 nan 0.000 0.531 255 K N 0.775 121.271 120.400 0.160 0.000 2.231 255 K HA 0.684 5.004 4.320 0.000 0.000 0.255 255 K C 1.058 177.716 176.600 0.097 0.000 1.108 255 K CA -0.271 56.084 56.287 0.114 0.000 0.997 255 K CB 0.216 32.768 32.500 0.086 0.000 1.549 255 K HN 0.026 nan 8.250 nan 0.000 0.419 256 G N 1.599 110.455 108.800 0.094 0.000 2.199 256 G HA2 -0.284 3.676 3.960 0.000 0.000 0.254 256 G HA3 -0.284 3.676 3.960 0.000 0.000 0.254 256 G C -0.178 174.761 174.900 0.065 0.000 0.982 256 G CA -0.108 45.034 45.100 0.070 0.000 0.632 256 G HN 0.577 nan 8.290 nan 0.000 0.529 257 L N 1.620 122.896 121.223 0.088 0.000 2.597 257 L HA 0.219 4.559 4.340 0.000 0.000 0.271 257 L C 0.857 177.749 176.870 0.036 0.000 1.157 257 L CA 0.156 55.040 54.840 0.074 0.000 0.928 257 L CB 0.109 42.239 42.059 0.118 0.000 1.216 257 L HN 0.186 nan 8.230 nan 0.000 0.481 258 K N 3.238 123.649 120.400 0.017 0.000 2.436 258 K HA 0.068 4.388 4.320 0.000 0.000 0.275 258 K C 0.618 177.197 176.600 -0.034 0.000 0.999 258 K CA 0.108 56.391 56.287 -0.006 0.000 0.980 258 K CB 0.980 33.478 32.500 -0.004 0.000 0.919 258 K HN 0.616 nan 8.250 nan 0.000 0.484 259 T N 0.823 115.342 114.554 -0.058 0.000 3.010 259 T HA 0.005 4.355 4.350 0.000 0.000 0.252 259 T C 0.329 174.974 174.700 -0.092 0.000 0.963 259 T CA -0.321 61.717 62.100 -0.104 0.000 0.952 259 T CB 0.146 68.913 68.868 -0.168 0.000 1.182 259 T HN 0.588 nan 8.240 nan 0.000 0.495 260 R N 3.826 124.287 120.500 -0.066 0.000 2.500 260 R HA -0.035 4.305 4.340 0.000 0.000 0.281 260 R C 0.114 176.386 176.300 -0.047 0.000 0.953 260 R CA 0.313 56.382 56.100 -0.051 0.000 1.108 260 R CB 0.313 30.593 30.300 -0.032 0.000 0.901 260 R HN 0.323 nan 8.270 nan 0.000 0.410 261 K N 3.823 124.196 120.400 -0.045 0.000 2.237 261 K HA 0.056 4.376 4.320 0.000 0.000 0.270 261 K C 0.554 177.138 176.600 -0.026 0.000 1.015 261 K CA -0.641 55.624 56.287 -0.037 0.000 0.949 261 K CB 1.161 33.639 32.500 -0.037 0.000 0.976 261 K HN 0.696 nan 8.250 nan 0.000 0.472 262 R N 1.748 122.234 120.500 -0.023 0.000 2.055 262 R HA -0.037 4.303 4.340 0.000 0.000 0.226 262 R C 1.522 177.810 176.300 -0.020 0.000 1.135 262 R CA 1.101 57.189 56.100 -0.021 0.000 0.959 262 R CB 0.049 30.338 30.300 -0.019 0.000 0.854 262 R HN 0.662 nan 8.270 nan 0.000 0.431 263 R N 1.031 121.520 120.500 -0.018 0.000 2.343 263 R HA 0.004 4.344 4.340 0.000 0.000 0.202 263 R C 0.123 176.416 176.300 -0.011 0.000 1.023 263 R CA 0.144 56.234 56.100 -0.017 0.000 1.084 263 R CB -0.091 30.200 30.300 -0.015 0.000 0.956 263 R HN 0.066 nan 8.270 nan 0.000 0.478 264 K N 1.599 121.993 120.400 -0.009 0.000 2.453 264 K HA -0.025 4.295 4.320 0.000 0.000 0.280 264 K C -1.703 174.906 176.600 0.015 0.000 1.045 264 K CA -1.153 55.136 56.287 0.003 0.000 1.059 264 K CB 0.791 33.293 32.500 0.002 0.000 0.901 264 K HN -0.176 nan 8.250 nan 0.000 0.475 265 P HA -0.129 nan 4.420 nan 0.000 0.217 265 P C -0.413 176.954 177.300 0.113 0.000 1.148 265 P CA 0.992 64.127 63.100 0.058 0.000 0.828 265 P CB 0.220 31.971 31.700 0.086 0.000 0.783 266 S N 0.339 116.122 115.700 0.138 0.000 2.629 266 S HA 0.247 4.717 4.470 0.000 0.000 0.302 266 S C 0.230 174.888 174.600 0.097 0.000 1.244 266 S CA 0.699 59.019 58.200 0.201 0.000 1.098 266 S CB -0.723 62.545 63.200 0.114 0.000 0.858 266 S HN 0.049 nan 8.310 nan 0.000 0.502 267 S N 1.743 117.476 115.700 0.054 0.000 2.798 267 S HA 0.156 4.626 4.470 0.000 0.000 0.277 267 S C 0.116 174.479 174.600 -0.395 0.000 0.840 267 S CA -1.001 57.130 58.200 -0.115 0.000 0.967 267 S CB 0.387 63.528 63.200 -0.098 0.000 1.219 267 S HN 0.846 nan 8.310 nan 0.000 0.481 268 R N -0.350 119.954 120.500 -0.326 0.000 4.024 268 R HA -0.248 4.092 4.340 0.000 0.000 0.391 268 R C 0.331 176.298 176.300 -0.555 0.000 1.157 268 R CA 2.300 58.132 56.100 -0.447 0.000 1.215 268 R CB -2.037 27.902 30.300 -0.601 0.000 1.738 268 R HN 0.607 nan 8.270 nan 0.000 0.566 269 F N -0.368 119.503 119.950 -0.132 0.000 2.667 269 F HA 0.280 4.807 4.527 0.000 0.000 0.288 269 F C 0.870 176.600 175.800 -0.118 0.000 1.086 269 F CA -0.885 57.009 58.000 -0.177 0.000 1.297 269 F CB 0.499 39.393 39.000 -0.177 0.000 1.059 269 F HN -0.120 nan 8.300 nan 0.000 0.624 270 I N 0.488 121.100 120.570 0.070 0.000 2.577 270 I HA 0.544 4.714 4.170 0.000 0.000 0.305 270 I C -0.885 175.231 176.117 -0.003 0.000 0.986 270 I CA -1.761 59.558 61.300 0.031 0.000 1.189 270 I CB 1.079 39.096 38.000 0.028 0.000 1.355 270 I HN 0.003 nan 8.210 nan 0.000 0.476 271 I N 3.006 123.575 120.570 -0.001 0.000 2.563 271 I HA 0.842 5.012 4.170 0.000 0.000 0.281 271 I C -0.016 176.100 176.117 -0.003 0.000 1.110 271 I CA -0.689 60.605 61.300 -0.009 0.000 1.073 271 I CB 1.063 39.055 38.000 -0.013 0.000 1.215 271 I HN 1.171 nan 8.210 nan 0.000 0.460 272 A N 2.750 125.568 122.820 -0.004 0.000 2.439 272 A HA 0.418 4.738 4.320 0.000 0.000 0.686 272 A C 0.195 177.781 177.584 0.004 0.000 0.142 272 A CA 0.837 52.874 52.037 -0.000 0.000 0.040 272 A CB -0.990 18.010 19.000 0.000 0.000 3.973 272 A HN 2.496 nan 8.150 nan 0.000 0.548 273 R N 0.000 120.503 120.500 0.005 0.000 2.786 273 R HA 0.000 4.340 4.340 0.000 0.000 0.208 273 R CA 0.000 nan 56.100 nan 0.000 0.921 273 R CB 0.000 nan 30.300 nan 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535