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 3e9e_1_B DATA FIRST_RESID 2 DATA SEQUENCE LTFALTIVRA GETQYNRDKL LQGQGIDTPL SDTGHQQAAA AGRYLKDLHF DATA SEQUENCE TNVFVSNLQR AIQTAEIILG NNLHSSATEM ILDPLLRERG FGVAEGRPKE DATA SEQUENCE HLKNMANAAG QSCRDYTPPG GETLEQVKTR FKMFLKSLFQ RMFEEHGSXX DATA SEQUENCE XXXXXXXXQP VIAGLADDGA QNVPVHALMV SHGAFIRISV RHLVEDLQCC DATA SEQUENCE LPAGLKMNQV FSPCPNTGIS RFIFTIHREE SVLRATRIQG VFINRKDHL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.986 176.870 0.193 0.000 1.165 2 L CA 0.000 54.953 54.840 0.189 0.000 0.813 2 L CB 0.000 42.193 42.059 0.223 0.000 0.961 3 T N 5.420 120.060 114.554 0.143 0.000 2.797 3 T HA 0.820 5.170 4.350 0.000 0.000 0.279 3 T C -0.929 173.881 174.700 0.184 0.000 0.991 3 T CA -0.047 62.110 62.100 0.095 0.000 0.979 3 T CB 0.603 69.487 68.868 0.027 0.000 0.943 3 T HN 0.489 nan 8.240 nan 0.000 0.444 4 F N 0.689 120.679 119.950 0.067 0.000 2.613 4 F HA 0.888 5.416 4.527 0.000 0.000 0.310 4 F C -0.521 175.330 175.800 0.084 0.000 1.085 4 F CA -1.753 56.274 58.000 0.046 0.000 0.945 4 F CB 0.864 39.895 39.000 0.051 0.000 1.298 4 F HN 0.594 nan 8.300 nan 0.000 0.455 5 A N 2.766 125.630 122.820 0.073 0.000 2.310 5 A HA 0.711 5.031 4.320 0.000 0.000 0.299 5 A C -1.496 176.204 177.584 0.195 0.000 1.147 5 A CA -0.611 51.346 52.037 -0.133 0.000 0.818 5 A CB 1.142 19.692 19.000 -0.751 0.000 1.096 5 A HN 0.957 nan 8.150 nan 0.000 0.495 6 L N 1.923 123.330 121.223 0.307 0.000 2.343 6 L HA 0.564 4.904 4.340 0.000 0.000 0.278 6 L C -0.258 176.873 176.870 0.436 0.000 0.996 6 L CA 0.302 55.455 54.840 0.521 0.000 0.831 6 L CB 1.913 44.389 42.059 0.695 0.000 1.232 6 L HN 0.621 nan 8.230 nan 0.000 0.413 7 T N 6.514 121.368 114.554 0.499 0.000 2.767 7 T HA 0.614 4.965 4.350 0.000 0.000 0.284 7 T C -0.132 174.726 174.700 0.263 0.000 0.973 7 T CA -0.022 62.311 62.100 0.388 0.000 0.996 7 T CB 0.558 69.736 68.868 0.516 0.000 0.927 7 T HN 0.405 nan 8.240 nan 0.000 0.456 8 I N 3.352 124.061 120.570 0.231 0.000 2.406 8 I HA 0.520 4.690 4.170 0.000 0.000 0.290 8 I C -0.660 175.541 176.117 0.139 0.000 0.999 8 I CA -0.992 60.423 61.300 0.192 0.000 1.124 8 I CB 1.820 39.963 38.000 0.239 0.000 1.289 8 I HN 0.250 nan 8.210 nan 0.000 0.441 9 V N 6.068 126.027 119.914 0.074 0.000 2.588 9 V HA 0.437 4.557 4.120 0.000 0.000 0.304 9 V C 0.074 176.170 176.094 0.003 0.000 1.042 9 V CA -0.817 61.511 62.300 0.047 0.000 0.877 9 V CB 1.974 33.798 31.823 0.003 0.000 0.996 9 V HN 0.700 nan 8.190 nan 0.000 0.425 10 R N 2.877 123.391 120.500 0.024 0.000 2.490 10 R HA 0.605 4.946 4.340 0.000 0.000 0.280 10 R C 0.482 176.752 176.300 -0.051 0.000 1.077 10 R CA 0.014 56.104 56.100 -0.016 0.000 1.065 10 R CB 0.974 31.299 30.300 0.041 0.000 1.003 10 R HN 0.945 nan 8.270 nan 0.000 0.470 11 A N 2.823 125.560 122.820 -0.139 0.000 2.547 11 A HA 0.217 4.537 4.320 0.000 0.000 0.233 11 A C 0.573 178.146 177.584 -0.018 0.000 1.067 11 A CA 0.441 52.414 52.037 -0.106 0.000 0.763 11 A CB -0.025 18.893 19.000 -0.136 0.000 1.007 11 A HN 0.904 nan 8.150 nan 0.000 0.506 12 G N -0.235 108.555 108.800 -0.017 0.000 2.667 12 G HA2 0.403 4.363 3.960 0.000 0.000 0.250 12 G HA3 0.403 4.363 3.960 0.000 0.000 0.250 12 G C 0.124 175.038 174.900 0.024 0.000 1.212 12 G CA -0.279 44.825 45.100 0.007 0.000 0.874 12 G HN 0.922 nan 8.290 nan 0.000 0.561 13 E N -0.925 119.297 120.200 0.038 0.000 2.413 13 E HA 0.263 4.614 4.350 0.000 0.000 0.263 13 E C 0.746 177.384 176.600 0.064 0.000 1.015 13 E CA 0.154 56.587 56.400 0.056 0.000 0.916 13 E CB 0.454 30.186 29.700 0.053 0.000 0.947 13 E HN 0.560 nan 8.360 nan 0.000 0.440 14 T N 0.634 115.244 114.554 0.094 0.000 2.841 14 T HA 0.127 4.478 4.350 0.000 0.000 0.276 14 T C 0.855 175.633 174.700 0.130 0.000 1.003 14 T CA -0.722 61.451 62.100 0.121 0.000 0.995 14 T CB 1.294 70.258 68.868 0.160 0.000 1.260 14 T HN 0.383 nan 8.240 nan 0.000 0.581 15 Q N -0.705 119.174 119.800 0.133 0.000 2.170 15 Q HA 0.005 4.345 4.340 0.000 0.000 0.203 15 Q C 1.635 177.641 176.000 0.010 0.000 0.976 15 Q CA 1.699 57.531 55.803 0.047 0.000 0.858 15 Q CB -0.986 27.743 28.738 -0.014 0.000 0.907 15 Q HN 0.826 nan 8.270 nan 0.000 0.433 16 Y N -0.152 120.160 120.300 0.020 0.000 2.128 16 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 16 Y C 1.925 177.834 175.900 0.015 0.000 1.154 16 Y CA 1.705 59.815 58.100 0.016 0.000 1.149 16 Y CB -0.305 38.167 38.460 0.019 0.000 0.976 16 Y HN 0.298 nan 8.280 nan 0.000 0.505 17 N N -0.253 118.552 118.700 0.176 0.000 2.069 17 N HA -0.171 4.570 4.740 0.000 0.000 0.191 17 N C 1.756 177.302 175.510 0.059 0.000 1.031 17 N CA 1.480 54.592 53.050 0.103 0.000 0.852 17 N CB -0.249 38.292 38.487 0.091 0.000 1.018 17 N HN 0.231 nan 8.380 nan 0.000 0.423 18 R N 0.493 121.021 120.500 0.047 0.000 2.096 18 R HA -0.100 4.240 4.340 0.000 0.000 0.240 18 R C 0.632 176.932 176.300 -0.000 0.000 1.139 18 R CA 1.433 57.545 56.100 0.019 0.000 0.952 18 R CB -0.199 30.108 30.300 0.012 0.000 0.854 18 R HN 0.307 nan 8.270 nan 0.000 0.436 19 D N 0.289 120.676 120.400 -0.021 0.000 2.349 19 D HA -0.004 4.636 4.640 0.000 0.000 0.224 19 D C -0.021 176.268 176.300 -0.019 0.000 1.029 19 D CA 0.378 54.353 54.000 -0.042 0.000 0.879 19 D CB 0.153 40.890 40.800 -0.105 0.000 0.906 19 D HN 0.140 nan 8.370 nan 0.000 0.528 20 K N -0.110 120.296 120.400 0.009 0.000 3.071 20 K HA -0.182 4.138 4.320 0.000 0.000 0.265 20 K C -0.327 176.285 176.600 0.020 0.000 1.060 20 K CA 0.302 56.599 56.287 0.016 0.000 0.767 20 K CB -1.760 30.742 32.500 0.004 0.000 1.241 20 K HN 0.281 nan 8.250 nan 0.000 0.486 21 L N 1.045 122.299 121.223 0.051 0.000 2.307 21 L HA 0.310 4.651 4.340 0.000 0.000 0.282 21 L C 0.564 177.502 176.870 0.113 0.000 1.051 21 L CA -1.226 53.666 54.840 0.088 0.000 0.804 21 L CB 0.732 42.865 42.059 0.123 0.000 1.197 21 L HN 0.033 nan 8.230 nan 0.000 0.431 22 L N 3.463 124.707 121.223 0.036 0.000 2.584 22 L HA -0.002 4.339 4.340 0.000 0.000 0.272 22 L C 0.098 176.979 176.870 0.018 0.000 1.195 22 L CA 0.996 55.798 54.840 -0.063 0.000 0.920 22 L CB 0.102 42.044 42.059 -0.196 0.000 1.173 22 L HN 0.610 nan 8.230 nan 0.000 0.489 23 Q N 3.798 123.615 119.800 0.028 0.000 2.558 23 Q HA 0.483 4.823 4.340 0.000 0.000 0.252 23 Q C -0.150 175.917 176.000 0.112 0.000 1.015 23 Q CA -0.286 55.522 55.803 0.008 0.000 0.720 23 Q CB 0.973 29.711 28.738 0.000 0.000 1.215 23 Q HN 0.875 nan 8.270 nan 0.000 0.500 24 G N 1.195 110.097 108.800 0.170 0.000 2.695 24 G HA2 0.052 4.012 3.960 0.000 0.000 0.213 24 G HA3 0.052 4.012 3.960 0.000 0.000 0.213 24 G C 0.340 175.189 174.900 -0.085 0.000 1.406 24 G CA -0.211 44.990 45.100 0.167 0.000 1.049 24 G HN 0.713 nan 8.290 nan 0.000 0.573 25 Q N -0.934 118.781 119.800 -0.141 0.000 2.403 25 Q HA 0.236 4.576 4.340 0.000 0.000 0.203 25 Q C 1.687 177.611 176.000 -0.127 0.000 0.932 25 Q CA 0.852 56.545 55.803 -0.183 0.000 0.945 25 Q CB 0.306 28.927 28.738 -0.195 0.000 1.045 25 Q HN 0.479 nan 8.270 nan 0.000 0.511 26 G N 0.922 109.670 108.800 -0.088 0.000 2.683 26 G HA2 0.127 4.087 3.960 0.000 0.000 0.213 26 G HA3 0.127 4.087 3.960 0.000 0.000 0.213 26 G C 0.488 175.330 174.900 -0.096 0.000 1.142 26 G CA -0.170 44.889 45.100 -0.068 0.000 0.793 26 G HN 0.221 nan 8.290 nan 0.000 0.534 27 I N 1.386 121.864 120.570 -0.154 0.000 2.331 27 I HA 0.312 4.482 4.170 0.000 0.000 0.292 27 I C -1.149 174.836 176.117 -0.220 0.000 0.998 27 I CA -0.707 60.433 61.300 -0.266 0.000 1.267 27 I CB 1.563 39.230 38.000 -0.555 0.000 1.386 27 I HN -0.133 nan 8.210 nan 0.000 0.476 28 D N 5.107 125.410 120.400 -0.161 0.000 2.443 28 D HA 0.247 4.888 4.640 0.000 0.000 0.281 28 D C -0.238 176.032 176.300 -0.050 0.000 1.210 28 D CA -0.118 53.824 54.000 -0.096 0.000 0.875 28 D CB 0.798 41.558 40.800 -0.066 0.000 1.125 28 D HN 0.650 nan 8.370 nan 0.000 0.503 29 T N -0.843 113.686 114.554 -0.042 0.000 2.940 29 T HA 0.829 5.179 4.350 0.000 0.000 0.288 29 T C -2.696 172.034 174.700 0.049 0.000 1.045 29 T CA -2.099 60.022 62.100 0.034 0.000 1.018 29 T CB 2.021 70.959 68.868 0.117 0.000 1.151 29 T HN -0.100 nan 8.240 nan 0.000 0.529 30 P HA 0.402 nan 4.420 nan 0.000 0.278 30 P C -0.253 177.088 177.300 0.068 0.000 1.266 30 P CA -0.944 62.195 63.100 0.065 0.000 0.807 30 P CB 0.359 32.113 31.700 0.090 0.000 1.094 31 L N 0.309 121.540 121.223 0.014 0.000 2.514 31 L HA 0.059 4.399 4.340 0.000 0.000 0.280 31 L C 1.327 178.267 176.870 0.117 0.000 1.223 31 L CA 0.083 54.913 54.840 -0.015 0.000 0.864 31 L CB -0.202 41.680 42.059 -0.294 0.000 1.118 31 L HN 0.521 nan 8.230 nan 0.000 0.494 32 S N 0.735 116.504 115.700 0.116 0.000 2.606 32 S HA 0.030 4.500 4.470 0.000 0.000 0.257 32 S C 0.652 175.387 174.600 0.225 0.000 1.327 32 S CA -0.630 57.655 58.200 0.142 0.000 0.984 32 S CB 0.896 64.151 63.200 0.093 0.000 0.941 32 S HN 0.610 nan 8.310 nan 0.000 0.576 33 D N 1.180 121.677 120.400 0.163 0.000 2.116 33 D HA -0.066 4.574 4.640 0.000 0.000 0.193 33 D C 2.071 178.459 176.300 0.146 0.000 0.998 33 D CA 1.998 56.082 54.000 0.139 0.000 0.836 33 D CB -1.044 39.790 40.800 0.056 0.000 0.951 33 D HN 0.713 nan 8.370 nan 0.000 0.449 34 T N -0.325 114.289 114.554 0.100 0.000 2.699 34 T HA -0.136 4.214 4.350 0.000 0.000 0.268 34 T C 1.961 176.712 174.700 0.085 0.000 1.036 34 T CA 1.556 63.703 62.100 0.079 0.000 1.147 34 T CB -0.765 68.136 68.868 0.054 0.000 0.862 34 T HN 0.299 nan 8.240 nan 0.000 0.446 35 G N 0.973 109.823 108.800 0.083 0.000 2.440 35 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 35 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 35 G C 1.362 176.265 174.900 0.005 0.000 1.154 35 G CA 0.667 45.786 45.100 0.032 0.000 0.767 35 G HN 0.538 nan 8.290 nan 0.000 0.552 36 H N 0.488 119.583 119.070 0.042 0.000 2.319 36 H HA -0.079 4.477 4.556 0.000 0.000 0.299 36 H C 2.856 178.211 175.328 0.045 0.000 1.092 36 H CA 1.815 57.887 56.048 0.040 0.000 1.302 36 H CB -0.014 29.769 29.762 0.034 0.000 1.373 36 H HN 0.474 nan 8.280 nan 0.000 0.497 37 Q N 0.487 120.388 119.800 0.168 0.000 2.119 37 Q HA -0.135 4.205 4.340 0.000 0.000 0.201 37 Q C 2.402 178.463 176.000 0.102 0.000 0.972 37 Q CA 0.991 56.862 55.803 0.114 0.000 0.847 37 Q CB -0.001 28.789 28.738 0.086 0.000 0.903 37 Q HN 0.552 nan 8.270 nan 0.000 0.433 38 Q N 0.376 120.232 119.800 0.092 0.000 2.050 38 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 38 Q C 2.205 178.285 176.000 0.132 0.000 0.980 38 Q CA 1.441 57.308 55.803 0.108 0.000 0.840 38 Q CB -0.281 28.506 28.738 0.081 0.000 0.898 38 Q HN 0.406 nan 8.270 nan 0.000 0.424 39 A N 1.033 123.899 122.820 0.077 0.000 1.933 39 A HA -0.118 4.202 4.320 0.000 0.000 0.218 39 A C 2.281 179.905 177.584 0.067 0.000 1.175 39 A CA 1.568 53.634 52.037 0.048 0.000 0.628 39 A CB -0.745 18.252 19.000 -0.006 0.000 0.814 39 A HN 0.404 nan 8.150 nan 0.000 0.444 40 A N -0.181 122.693 122.820 0.090 0.000 1.898 40 A HA 0.201 4.521 4.320 0.000 0.000 0.216 40 A C 2.484 180.132 177.584 0.107 0.000 1.181 40 A CA 1.927 54.020 52.037 0.094 0.000 0.620 40 A CB -0.922 18.136 19.000 0.097 0.000 0.819 40 A HN 0.996 nan 8.150 nan 0.000 0.442 41 A N -0.090 122.813 122.820 0.139 0.000 1.898 41 A HA 0.191 4.511 4.320 0.000 0.000 0.216 41 A C 2.499 180.186 177.584 0.172 0.000 1.181 41 A CA 1.981 54.131 52.037 0.189 0.000 0.620 41 A CB -1.005 18.137 19.000 0.236 0.000 0.819 41 A HN 1.034 nan 8.150 nan 0.000 0.442 42 A N -0.439 122.422 122.820 0.068 0.000 1.933 42 A HA 0.120 4.440 4.320 0.000 0.000 0.218 42 A C 2.387 179.974 177.584 0.006 0.000 1.175 42 A CA 1.918 53.807 52.037 -0.247 0.000 0.628 42 A CB -1.345 17.490 19.000 -0.275 0.000 0.814 42 A HN 0.712 nan 8.150 nan 0.000 0.444 43 G N -0.479 108.357 108.800 0.059 0.000 2.418 43 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 43 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 43 G C 1.766 176.733 174.900 0.111 0.000 1.158 43 G CA 0.860 46.016 45.100 0.093 0.000 0.771 43 G HN 0.569 nan 8.290 nan 0.000 0.545 44 R N -1.096 119.471 120.500 0.112 0.000 2.081 44 R HA -0.084 4.256 4.340 0.000 0.000 0.235 44 R C 2.318 178.693 176.300 0.125 0.000 1.131 44 R CA 1.270 57.434 56.100 0.108 0.000 0.960 44 R CB -0.579 29.787 30.300 0.110 0.000 0.856 44 R HN 0.479 nan 8.270 nan 0.000 0.436 45 Y N 1.320 121.637 120.300 0.028 0.000 2.181 45 Y HA -0.136 4.414 4.550 0.001 0.000 0.288 45 Y C 1.667 177.590 175.900 0.039 0.000 1.146 45 Y CA 1.461 59.575 58.100 0.023 0.000 1.164 45 Y CB 0.008 38.450 38.460 -0.030 0.000 0.982 45 Y HN -0.049 nan 8.280 nan 0.000 0.515 46 L N 0.913 122.209 121.223 0.122 0.000 2.592 46 L HA 0.020 4.360 4.340 0.000 0.000 0.227 46 L C 2.133 179.039 176.870 0.059 0.000 1.127 46 L CA 0.295 55.205 54.840 0.118 0.000 0.884 46 L CB -0.317 41.947 42.059 0.342 0.000 1.065 46 L HN 0.188 nan 8.230 nan 0.000 0.457 47 K N -0.503 119.923 120.400 0.044 0.000 2.211 47 K HA -0.178 4.142 4.320 0.000 0.000 0.204 47 K C 0.688 177.321 176.600 0.056 0.000 1.047 47 K CA 1.551 57.870 56.287 0.053 0.000 0.935 47 K CB -0.069 32.456 32.500 0.041 0.000 0.728 47 K HN 0.243 nan 8.250 nan 0.000 0.452 48 D N 0.717 121.124 120.400 0.012 0.000 2.339 48 D HA 0.121 4.761 4.640 0.000 0.000 0.217 48 D C 0.158 176.404 176.300 -0.089 0.000 1.050 48 D CA 0.214 54.246 54.000 0.053 0.000 0.856 48 D CB 0.261 41.056 40.800 -0.008 0.000 0.922 48 D HN 0.213 nan 8.370 nan 0.000 0.518 49 L N 0.737 121.827 121.223 -0.221 0.000 2.325 49 L HA 0.216 4.556 4.340 0.000 0.000 0.279 49 L C 0.133 176.670 176.870 -0.555 0.000 1.054 49 L CA -0.769 53.775 54.840 -0.493 0.000 0.804 49 L CB 1.342 42.909 42.059 -0.820 0.000 1.200 49 L HN -0.085 nan 8.230 nan 0.000 0.436 50 H N 2.996 121.726 119.070 -0.567 0.000 2.640 50 H HA 0.316 4.872 4.556 0.001 0.000 0.297 50 H C -1.182 173.908 175.328 -0.396 0.000 1.073 50 H CA -0.735 55.096 56.048 -0.362 0.000 1.305 50 H CB 0.236 29.872 29.762 -0.208 0.000 1.404 50 H HN 0.165 nan 8.280 nan 0.000 0.459 51 F N 4.060 123.856 119.950 -0.256 0.000 2.404 51 F HA 0.126 4.653 4.527 0.001 0.000 0.359 51 F C 1.834 177.369 175.800 -0.440 0.000 1.134 51 F CA -0.236 57.589 58.000 -0.292 0.000 1.160 51 F CB 0.907 39.820 39.000 -0.144 0.000 1.186 51 F HN 0.653 nan 8.300 nan 0.000 0.526 52 T N -0.987 113.376 114.554 -0.317 0.000 2.962 52 T HA 0.003 4.353 4.350 0.000 0.000 0.270 52 T C 0.371 175.074 174.700 0.006 0.000 1.088 52 T CA 0.726 62.705 62.100 -0.202 0.000 1.127 52 T CB -0.418 68.402 68.868 -0.080 0.000 0.883 52 T HN 0.429 nan 8.240 nan 0.000 0.493 53 N N -0.574 118.133 118.700 0.012 0.000 2.308 53 N HA 0.609 5.349 4.740 0.000 0.000 0.283 53 N C -2.058 173.283 175.510 -0.281 0.000 1.105 53 N CA -0.731 52.230 53.050 -0.148 0.000 0.840 53 N CB 2.818 41.295 38.487 -0.017 0.000 1.633 53 N HN -0.004 nan 8.380 nan 0.000 0.476 54 V N 2.047 121.614 119.914 -0.579 0.000 2.577 54 V HA 0.578 4.699 4.120 0.000 0.000 0.303 54 V C -1.388 174.314 176.094 -0.654 0.000 1.042 54 V CA -0.606 61.433 62.300 -0.435 0.000 0.872 54 V CB 0.785 32.474 31.823 -0.223 0.000 0.998 54 V HN 0.547 nan 8.190 nan 0.000 0.423 55 F N 3.704 123.695 119.950 0.068 0.000 2.518 55 F HA 0.817 5.344 4.527 0.000 0.000 0.323 55 F C -0.208 175.598 175.800 0.010 0.000 1.129 55 F CA -0.955 57.110 58.000 0.108 0.000 0.920 55 F CB 2.197 41.390 39.000 0.321 0.000 1.160 55 F HN 0.182 nan 8.300 nan 0.000 0.440 56 V N 1.395 121.383 119.914 0.123 0.000 2.733 56 V HA 0.374 4.494 4.120 0.000 0.000 0.306 56 V C -0.133 175.945 176.094 -0.026 0.000 1.084 56 V CA -1.209 61.091 62.300 0.001 0.000 0.905 56 V CB 1.880 33.688 31.823 -0.025 0.000 1.010 56 V HN 0.805 nan 8.190 nan 0.000 0.424 57 S N 3.211 118.862 115.700 -0.083 0.000 2.573 57 S HA -0.046 4.425 4.470 0.000 0.000 0.297 57 S C 1.261 175.863 174.600 0.002 0.000 1.280 57 S CA 0.431 58.605 58.200 -0.043 0.000 1.061 57 S CB 0.149 63.404 63.200 0.092 0.000 0.812 57 S HN 1.031 nan 8.310 nan 0.000 0.500 58 N N 4.986 123.681 118.700 -0.009 0.000 2.434 58 N HA 0.017 4.758 4.740 0.000 0.000 0.196 58 N C -0.043 175.466 175.510 -0.000 0.000 1.183 58 N CA 0.071 53.119 53.050 -0.004 0.000 0.849 58 N CB -0.567 37.914 38.487 -0.010 0.000 0.992 58 N HN 0.589 nan 8.380 nan 0.000 0.460 59 L N 0.946 122.182 121.223 0.023 0.000 2.380 59 L HA 0.088 4.429 4.340 0.000 0.000 0.273 59 L C 2.013 178.908 176.870 0.040 0.000 1.138 59 L CA -0.273 54.577 54.840 0.017 0.000 0.832 59 L CB 0.871 42.924 42.059 -0.011 0.000 1.124 59 L HN 0.170 nan 8.230 nan 0.000 0.454 60 Q N 3.600 123.409 119.800 0.016 0.000 2.096 60 Q HA -0.257 4.083 4.340 0.000 0.000 0.208 60 Q C 2.124 178.135 176.000 0.018 0.000 0.993 60 Q CA 2.494 58.306 55.803 0.015 0.000 0.862 60 Q CB 0.017 28.763 28.738 0.014 0.000 0.915 60 Q HN 0.702 nan 8.270 nan 0.000 0.416 61 R N -0.451 120.072 120.500 0.038 0.000 2.127 61 R HA -0.104 4.236 4.340 0.000 0.000 0.238 61 R C 2.004 178.304 176.300 -0.000 0.000 1.134 61 R CA 1.312 57.428 56.100 0.027 0.000 0.975 61 R CB -0.570 29.769 30.300 0.064 0.000 0.865 61 R HN 0.243 nan 8.270 nan 0.000 0.447 62 A N 1.847 124.681 122.820 0.023 0.000 1.897 62 A HA 0.032 4.352 4.320 0.000 0.000 0.215 62 A C 2.261 179.810 177.584 -0.059 0.000 1.181 62 A CA 0.925 52.913 52.037 -0.081 0.000 0.620 62 A CB -0.332 18.593 19.000 -0.126 0.000 0.821 62 A HN 0.272 nan 8.150 nan 0.000 0.443 63 I N -0.373 120.182 120.570 -0.024 0.000 2.163 63 I HA -0.349 3.821 4.170 0.000 0.000 0.243 63 I C 2.803 178.903 176.117 -0.029 0.000 1.085 63 I CA 1.688 62.975 61.300 -0.022 0.000 1.347 63 I CB -0.480 37.516 38.000 -0.007 0.000 1.044 63 I HN 0.433 nan 8.210 nan 0.000 0.408 64 Q N 0.027 119.806 119.800 -0.035 0.000 2.084 64 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 64 Q C 2.267 178.225 176.000 -0.071 0.000 0.978 64 Q CA 2.136 57.907 55.803 -0.053 0.000 0.844 64 Q CB -0.230 28.448 28.738 -0.099 0.000 0.898 64 Q HN 0.504 nan 8.270 nan 0.000 0.426 65 T N 0.849 115.356 114.554 -0.079 0.000 2.684 65 T HA -0.191 4.160 4.350 0.000 0.000 0.267 65 T C 1.889 176.558 174.700 -0.052 0.000 1.036 65 T CA 1.326 63.383 62.100 -0.071 0.000 1.148 65 T CB -0.325 68.497 68.868 -0.076 0.000 0.863 65 T HN 0.408 nan 8.240 nan 0.000 0.436 66 A N 1.478 124.263 122.820 -0.058 0.000 1.902 66 A HA -0.131 4.189 4.320 0.000 0.000 0.217 66 A C 2.213 179.779 177.584 -0.029 0.000 1.181 66 A CA 1.661 53.663 52.037 -0.057 0.000 0.623 66 A CB -0.573 18.389 19.000 -0.064 0.000 0.818 66 A HN 0.566 nan 8.150 nan 0.000 0.443 67 E N -0.384 119.806 120.200 -0.017 0.000 2.077 67 E HA -0.172 4.178 4.350 0.000 0.000 0.193 67 E C 1.884 178.496 176.600 0.019 0.000 0.989 67 E CA 1.377 57.779 56.400 0.004 0.000 0.800 67 E CB -0.295 29.411 29.700 0.010 0.000 0.746 67 E HN 0.709 nan 8.360 nan 0.000 0.452 68 I N 0.808 121.388 120.570 0.017 0.000 2.252 68 I HA -0.255 3.916 4.170 0.000 0.000 0.245 68 I C 2.320 178.461 176.117 0.041 0.000 1.102 68 I CA 0.895 62.218 61.300 0.037 0.000 1.385 68 I CB -0.168 37.855 38.000 0.039 0.000 1.064 68 I HN 0.104 nan 8.210 nan 0.000 0.414 69 I N 0.481 121.066 120.570 0.026 0.000 2.163 69 I HA -0.314 3.856 4.170 0.000 0.000 0.243 69 I C 2.424 178.587 176.117 0.077 0.000 1.085 69 I CA 1.608 62.934 61.300 0.044 0.000 1.347 69 I CB -0.269 37.734 38.000 0.006 0.000 1.044 69 I HN 0.211 nan 8.210 nan 0.000 0.408 70 L N 0.152 121.410 121.223 0.058 0.000 2.093 70 L HA -0.090 4.250 4.340 0.000 0.000 0.208 70 L C 2.608 179.520 176.870 0.070 0.000 1.085 70 L CA 1.303 56.192 54.840 0.082 0.000 0.755 70 L CB -0.980 41.112 42.059 0.055 0.000 0.904 70 L HN 0.311 nan 8.230 nan 0.000 0.435 71 G N -0.547 108.284 108.800 0.053 0.000 2.470 71 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 71 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 71 G C 1.322 176.250 174.900 0.047 0.000 1.121 71 G CA 0.425 45.552 45.100 0.046 0.000 0.766 71 G HN 0.360 nan 8.290 nan 0.000 0.553 72 N N 0.283 119.019 118.700 0.059 0.000 2.353 72 N HA -0.004 4.736 4.740 0.000 0.000 0.185 72 N C 0.241 175.787 175.510 0.059 0.000 1.098 72 N CA -0.139 52.946 53.050 0.058 0.000 0.872 72 N CB 0.196 38.724 38.487 0.069 0.000 0.970 72 N HN 0.255 nan 8.380 nan 0.000 0.467 73 N N 1.087 119.833 118.700 0.076 0.000 2.530 73 N HA 0.115 4.855 4.740 0.000 0.000 0.277 73 N C 0.815 176.335 175.510 0.016 0.000 1.168 73 N CA -0.156 52.945 53.050 0.085 0.000 0.979 73 N CB 1.416 39.998 38.487 0.159 0.000 1.141 73 N HN -0.003 nan 8.380 nan 0.000 0.459 74 L N 2.137 123.336 121.223 -0.041 0.000 2.529 74 L HA 0.080 4.420 4.340 0.000 0.000 0.223 74 L C 0.714 177.316 176.870 -0.447 0.000 1.113 74 L CA 0.524 55.209 54.840 -0.258 0.000 0.861 74 L CB -0.075 41.762 42.059 -0.370 0.000 1.012 74 L HN 0.627 nan 8.230 nan 0.000 0.461 75 H N -2.957 116.112 119.070 -0.002 0.000 3.440 75 H HA 0.213 4.769 4.556 0.000 0.000 0.259 75 H C 1.336 176.705 175.328 0.068 0.000 1.120 75 H CA 0.078 56.113 56.048 -0.021 0.000 1.191 75 H CB 0.815 30.545 29.762 -0.053 0.000 1.537 75 H HN -0.007 nan 8.280 nan 0.000 0.547 76 S N -0.158 115.675 115.700 0.222 0.000 2.602 76 S HA -0.005 4.465 4.470 0.000 0.000 0.240 76 S C 1.680 176.377 174.600 0.162 0.000 0.992 76 S CA 0.379 58.743 58.200 0.273 0.000 0.971 76 S CB 0.344 63.721 63.200 0.295 0.000 0.855 76 S HN 0.468 nan 8.310 nan 0.000 0.481 77 S N 2.108 117.867 115.700 0.099 0.000 2.399 77 S HA -0.047 4.423 4.470 0.000 0.000 0.231 77 S C 1.838 176.473 174.600 0.058 0.000 1.022 77 S CA 0.825 59.062 58.200 0.061 0.000 0.983 77 S CB -0.380 62.837 63.200 0.028 0.000 0.803 77 S HN 0.536 nan 8.310 nan 0.000 0.480 78 A N 1.082 123.945 122.820 0.072 0.000 2.238 78 A HA 0.274 4.594 4.320 0.000 0.000 0.208 78 A C 1.064 178.688 177.584 0.066 0.000 1.177 78 A CA 0.363 52.436 52.037 0.061 0.000 0.804 78 A CB -0.666 18.369 19.000 0.059 0.000 0.823 78 A HN 0.453 nan 8.150 nan 0.000 0.482 79 T N 1.504 116.109 114.554 0.085 0.000 2.779 79 T HA 0.187 4.538 4.350 0.000 0.000 0.296 79 T C 0.005 174.709 174.700 0.006 0.000 0.938 79 T CA -0.177 61.955 62.100 0.053 0.000 1.119 79 T CB 0.763 69.672 68.868 0.069 0.000 0.891 79 T HN 0.490 nan 8.240 nan 0.000 0.526 80 E N 3.461 123.647 120.200 -0.023 0.000 2.344 80 E HA 0.113 4.463 4.350 0.000 0.000 0.270 80 E C -0.043 176.505 176.600 -0.086 0.000 1.021 80 E CA -0.333 56.042 56.400 -0.041 0.000 0.887 80 E CB 0.519 30.196 29.700 -0.038 0.000 0.997 80 E HN 0.573 nan 8.360 nan 0.000 0.429 81 M N 6.808 126.369 119.600 -0.066 0.000 2.193 81 M HA 0.150 4.630 4.480 0.000 0.000 0.342 81 M C -0.995 175.261 176.300 -0.075 0.000 1.413 81 M CA -0.496 54.752 55.300 -0.086 0.000 1.191 81 M CB 0.195 32.766 32.600 -0.049 0.000 1.633 81 M HN 0.367 nan 8.290 nan 0.000 0.458 82 I N 6.858 127.358 120.570 -0.118 0.000 2.396 82 I HA 0.187 4.357 4.170 0.000 0.000 0.289 82 I C -0.160 175.993 176.117 0.059 0.000 1.056 82 I CA -0.333 60.956 61.300 -0.019 0.000 1.365 82 I CB 0.466 38.473 38.000 0.011 0.000 1.407 82 I HN 0.756 nan 8.210 nan 0.000 0.509 83 L N 6.075 127.331 121.223 0.055 0.000 2.290 83 L HA 0.331 4.671 4.340 0.000 0.000 0.284 83 L C 0.002 176.921 176.870 0.082 0.000 1.078 83 L CA -0.147 54.725 54.840 0.054 0.000 0.815 83 L CB 0.788 42.861 42.059 0.023 0.000 1.162 83 L HN 0.487 nan 8.230 nan 0.000 0.435 84 D N 5.153 125.603 120.400 0.083 0.000 2.542 84 D HA 0.283 4.924 4.640 0.000 0.000 0.252 84 D C -1.964 174.335 176.300 -0.001 0.000 1.222 84 D CA -1.866 52.187 54.000 0.088 0.000 0.895 84 D CB 2.467 43.395 40.800 0.212 0.000 1.207 84 D HN 0.101 nan 8.370 nan 0.000 0.558 85 P HA -0.054 nan 4.420 nan 0.000 0.221 85 P C 1.684 178.927 177.300 -0.095 0.000 1.145 85 P CA 0.660 63.728 63.100 -0.054 0.000 0.795 85 P CB 0.336 32.017 31.700 -0.033 0.000 0.775 86 L N -1.627 119.563 121.223 -0.056 0.000 2.353 86 L HA -0.116 4.224 4.340 0.000 0.000 0.220 86 L C 2.034 178.705 176.870 -0.332 0.000 1.133 86 L CA 0.955 55.760 54.840 -0.059 0.000 0.798 86 L CB -0.717 41.401 42.059 0.098 0.000 0.922 86 L HN -0.001 nan 8.230 nan 0.000 0.445 87 L N -0.886 120.054 121.223 -0.472 0.000 2.591 87 L HA 0.059 4.400 4.340 0.000 0.000 0.228 87 L C 1.064 177.482 176.870 -0.753 0.000 1.133 87 L CA -0.170 54.129 54.840 -0.901 0.000 0.880 87 L CB -0.230 41.474 42.059 -0.591 0.000 1.033 87 L HN 0.143 nan 8.230 nan 0.000 0.450 88 R N 0.915 121.142 120.500 -0.455 0.000 2.734 88 R HA 0.003 4.343 4.340 0.000 0.000 0.266 88 R C 0.482 176.589 176.300 -0.321 0.000 1.044 88 R CA -0.245 55.675 56.100 -0.301 0.000 1.128 88 R CB 0.366 30.534 30.300 -0.220 0.000 1.010 88 R HN -0.070 nan 8.270 nan 0.000 0.461 89 E N 2.032 122.001 120.200 -0.385 0.000 2.418 89 E HA -0.091 4.260 4.350 0.000 0.000 0.261 89 E C -0.397 176.114 176.600 -0.149 0.000 1.070 89 E CA 0.020 56.290 56.400 -0.217 0.000 0.931 89 E CB 0.523 29.997 29.700 -0.377 0.000 0.954 89 E HN 0.325 nan 8.360 nan 0.000 0.439 90 R N 1.917 122.355 120.500 -0.102 0.000 2.523 90 R HA 0.062 4.403 4.340 0.000 0.000 0.281 90 R C -0.038 175.929 176.300 -0.556 0.000 0.969 90 R CA 0.748 56.653 56.100 -0.324 0.000 1.093 90 R CB -0.033 29.979 30.300 -0.481 0.000 0.917 90 R HN 0.590 nan 8.270 nan 0.000 0.408 91 G N 3.016 111.545 108.800 -0.450 0.000 2.380 91 G HA2 0.238 4.199 3.960 0.000 0.000 0.262 91 G HA3 0.238 4.199 3.960 0.000 0.000 0.262 91 G C -0.362 174.227 174.900 -0.519 0.000 1.243 91 G CA -0.610 44.270 45.100 -0.368 0.000 0.865 91 G HN 0.668 nan 8.290 nan 0.000 0.513 92 F N 1.639 121.574 119.950 -0.025 0.000 2.682 92 F HA 0.294 4.821 4.527 0.000 0.000 0.308 92 F C 1.937 177.736 175.800 -0.001 0.000 1.093 92 F CA 0.176 58.171 58.000 -0.007 0.000 1.244 92 F CB 0.258 39.269 39.000 0.018 0.000 1.052 92 F HN 0.830 nan 8.300 nan 0.000 0.573 93 G N 1.465 110.324 108.800 0.099 0.000 2.651 93 G HA2 -0.425 3.535 3.960 0.000 0.000 0.315 93 G HA3 -0.425 3.535 3.960 0.000 0.000 0.315 93 G C 1.332 176.289 174.900 0.095 0.000 1.258 93 G CA 1.384 46.522 45.100 0.063 0.000 1.002 93 G HN 0.603 nan 8.290 nan 0.000 0.551 94 V N -1.450 118.522 119.914 0.097 0.000 2.867 94 V HA 0.303 4.423 4.120 0.000 0.000 0.260 94 V C 2.817 178.999 176.094 0.148 0.000 1.099 94 V CA 2.658 65.023 62.300 0.109 0.000 1.122 94 V CB -1.072 30.818 31.823 0.112 0.000 0.708 94 V HN 2.030 nan 8.190 nan 0.000 0.490 95 A N -0.683 122.248 122.820 0.185 0.000 2.178 95 A HA 0.148 4.469 4.320 0.000 0.000 0.211 95 A C 1.075 178.743 177.584 0.140 0.000 1.157 95 A CA -0.065 52.097 52.037 0.209 0.000 0.780 95 A CB -0.386 18.752 19.000 0.231 0.000 0.828 95 A HN 0.567 nan 8.150 nan 0.000 0.476 96 E N -0.085 120.203 120.200 0.146 0.000 2.652 96 E HA 0.197 4.547 4.350 0.000 0.000 0.255 96 E C 1.164 177.813 176.600 0.081 0.000 0.952 96 E CA 1.172 57.638 56.400 0.111 0.000 0.947 96 E CB 0.048 29.797 29.700 0.082 0.000 0.912 96 E HN 0.720 nan 8.360 nan 0.000 0.489 97 G N 3.454 112.313 108.800 0.098 0.000 2.179 97 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 97 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 97 G C 0.298 175.261 174.900 0.106 0.000 0.977 97 G CA 0.053 45.269 45.100 0.194 0.000 0.641 97 G HN 0.365 nan 8.290 nan 0.000 0.533 98 R N 0.382 120.903 120.500 0.034 0.000 2.573 98 R HA 0.520 4.860 4.340 0.000 0.000 0.272 98 R C -2.474 173.826 176.300 -0.001 0.000 1.009 98 R CA -2.272 53.802 56.100 -0.044 0.000 1.059 98 R CB 0.037 30.247 30.300 -0.150 0.000 1.112 98 R HN 0.062 nan 8.270 nan 0.000 0.517 99 P HA 0.010 nan 4.420 nan 0.000 0.267 99 P C 0.364 177.682 177.300 0.031 0.000 1.201 99 P CA 0.143 63.251 63.100 0.013 0.000 0.775 99 P CB 0.553 32.262 31.700 0.015 0.000 0.854 100 K N 1.443 121.843 120.400 0.000 0.000 2.147 100 K HA -0.156 4.164 4.320 0.000 0.000 0.205 100 K C 1.469 178.067 176.600 -0.003 0.000 1.049 100 K CA 1.204 57.475 56.287 -0.027 0.000 0.936 100 K CB -0.065 32.410 32.500 -0.041 0.000 0.722 100 K HN 0.467 nan 8.250 nan 0.000 0.446 101 E N 0.004 120.215 120.200 0.017 0.000 2.338 101 E HA -0.181 4.169 4.350 0.000 0.000 0.197 101 E C 1.763 178.381 176.600 0.030 0.000 1.007 101 E CA 0.804 57.213 56.400 0.013 0.000 0.849 101 E CB -0.196 29.513 29.700 0.015 0.000 0.774 101 E HN 0.459 nan 8.360 nan 0.000 0.506 102 H N 0.447 119.498 119.070 -0.032 0.000 2.326 102 H HA -0.073 4.483 4.556 0.000 0.000 0.301 102 H C 2.180 177.493 175.328 -0.026 0.000 1.081 102 H CA 1.013 57.047 56.048 -0.024 0.000 1.334 102 H CB 0.094 29.850 29.762 -0.010 0.000 1.385 102 H HN 0.107 nan 8.280 nan 0.000 0.504 103 L N 1.866 123.089 121.223 0.001 0.000 2.013 103 L HA -0.208 4.132 4.340 0.000 0.000 0.212 103 L C 2.345 179.148 176.870 -0.112 0.000 1.073 103 L CA 1.745 56.572 54.840 -0.022 0.000 0.753 103 L CB -0.475 41.588 42.059 0.007 0.000 0.890 103 L HN 0.101 nan 8.230 nan 0.000 0.432 104 K N -0.231 120.112 120.400 -0.095 0.000 2.063 104 K HA -0.135 4.185 4.320 0.000 0.000 0.208 104 K C 1.892 178.383 176.600 -0.181 0.000 1.048 104 K CA 1.522 57.741 56.287 -0.114 0.000 0.928 104 K CB -0.843 31.617 32.500 -0.067 0.000 0.713 104 K HN 0.478 nan 8.250 nan 0.000 0.442 105 N N 1.112 119.700 118.700 -0.187 0.000 2.120 105 N HA -0.108 4.632 4.740 0.000 0.000 0.188 105 N C 1.945 177.276 175.510 -0.298 0.000 1.024 105 N CA 1.291 54.215 53.050 -0.210 0.000 0.852 105 N CB -0.294 38.083 38.487 -0.183 0.000 1.003 105 N HN 0.249 nan 8.380 nan 0.000 0.424 106 M N 0.661 120.020 119.600 -0.402 0.000 2.117 106 M HA -0.067 4.414 4.480 0.000 0.000 0.262 106 M C 2.327 178.139 176.300 -0.814 0.000 1.065 106 M CA 1.447 56.467 55.300 -0.468 0.000 1.114 106 M CB -0.317 32.090 32.600 -0.322 0.000 1.361 106 M HN 0.149 nan 8.290 nan 0.000 0.408 107 A N 0.845 123.071 122.820 -0.989 0.000 1.865 107 A HA -0.239 4.081 4.320 0.000 0.000 0.217 107 A C 1.847 179.160 177.584 -0.451 0.000 1.191 107 A CA 2.417 53.854 52.037 -1.000 0.000 0.623 107 A CB -1.169 17.552 19.000 -0.467 0.000 0.826 107 A HN 0.546 nan 8.150 nan 0.000 0.444 108 N N 0.217 118.743 118.700 -0.290 0.000 2.061 108 N HA -0.149 4.592 4.740 0.000 0.000 0.193 108 N C 1.670 177.086 175.510 -0.157 0.000 1.030 108 N CA 2.286 55.232 53.050 -0.172 0.000 0.856 108 N CB -0.388 38.021 38.487 -0.131 0.000 1.023 108 N HN 0.387 nan 8.380 nan 0.000 0.424 109 A N -0.353 122.354 122.820 -0.188 0.000 2.019 109 A HA 0.141 4.462 4.320 0.000 0.000 0.219 109 A C 2.103 179.624 177.584 -0.105 0.000 1.164 109 A CA 1.623 53.582 52.037 -0.130 0.000 0.644 109 A CB -0.842 18.080 19.000 -0.130 0.000 0.805 109 A HN 0.451 nan 8.150 nan 0.000 0.449 110 A N -1.651 121.077 122.820 -0.153 0.000 2.251 110 A HA 0.417 4.737 4.320 0.000 0.000 0.209 110 A C 1.737 179.306 177.584 -0.025 0.000 1.187 110 A CA 1.091 53.096 52.037 -0.053 0.000 0.823 110 A CB -0.917 18.089 19.000 0.010 0.000 0.846 110 A HN 1.832 nan 8.150 nan 0.000 0.486 111 G N -0.840 107.924 108.800 -0.059 0.000 2.198 111 G HA2 -0.246 3.715 3.960 0.000 0.000 0.260 111 G HA3 -0.246 3.715 3.960 0.000 0.000 0.260 111 G C -0.100 174.793 174.900 -0.012 0.000 1.025 111 G CA 0.548 45.629 45.100 -0.032 0.000 0.769 111 G HN 0.650 nan 8.290 nan 0.000 0.507 112 Q N -0.213 119.575 119.800 -0.021 0.000 2.377 112 Q HA 0.609 4.949 4.340 0.000 0.000 0.271 112 Q C 0.527 176.531 176.000 0.006 0.000 1.077 112 Q CA -0.221 55.600 55.803 0.030 0.000 0.820 112 Q CB 1.961 30.781 28.738 0.137 0.000 1.347 112 Q HN 0.622 nan 8.270 nan 0.000 0.444 113 S N -0.555 115.161 115.700 0.028 0.000 2.589 113 S HA 0.024 4.494 4.470 0.000 0.000 0.265 113 S C 1.049 175.687 174.600 0.064 0.000 1.342 113 S CA -0.514 57.700 58.200 0.024 0.000 1.005 113 S CB 0.632 63.846 63.200 0.022 0.000 0.909 113 S HN 0.835 nan 8.310 nan 0.000 0.555 114 C N 1.466 120.797 119.300 0.051 0.000 2.413 114 C HA -0.030 4.431 4.460 0.000 0.000 0.277 114 C C 2.978 178.037 174.990 0.116 0.000 1.265 114 C CA 0.788 59.863 59.018 0.095 0.000 1.752 114 C CB -1.527 26.248 27.740 0.058 0.000 1.998 114 C HN 0.953 nan 8.230 nan 0.000 0.489 115 R N 0.584 121.125 120.500 0.069 0.000 2.081 115 R HA -0.118 4.223 4.340 0.000 0.000 0.235 115 R C 1.552 177.884 176.300 0.054 0.000 1.131 115 R CA 1.586 57.715 56.100 0.048 0.000 0.960 115 R CB -0.291 30.019 30.300 0.016 0.000 0.856 115 R HN 0.540 nan 8.270 nan 0.000 0.436 116 D N -0.971 119.470 120.400 0.069 0.000 2.277 116 D HA -0.102 4.538 4.640 0.000 0.000 0.208 116 D C -0.025 176.337 176.300 0.103 0.000 0.962 116 D CA 0.709 54.749 54.000 0.067 0.000 0.865 116 D CB -0.017 40.821 40.800 0.064 0.000 0.939 116 D HN 0.109 nan 8.370 nan 0.000 0.510 117 Y N 1.173 121.481 120.300 0.013 0.000 2.313 117 Y HA 0.308 4.858 4.550 0.000 0.000 0.332 117 Y C -0.441 175.482 175.900 0.038 0.000 1.071 117 Y CA -0.171 57.940 58.100 0.019 0.000 1.169 117 Y CB 1.054 39.522 38.460 0.013 0.000 1.192 117 Y HN -0.359 nan 8.280 nan 0.000 0.487 118 T N 9.273 123.424 114.554 -0.671 0.000 2.815 118 T HA 0.324 4.674 4.350 0.000 0.000 0.289 118 T C -2.775 171.389 174.700 -0.894 0.000 1.000 118 T CA -1.437 60.324 62.100 -0.565 0.000 0.958 118 T CB 1.196 69.904 68.868 -0.267 0.000 0.944 118 T HN 0.453 nan 8.240 nan 0.000 0.442 119 P HA 0.256 nan 4.420 nan 0.000 0.271 119 P C -2.801 174.421 177.300 -0.130 0.000 1.218 119 P CA -1.693 61.239 63.100 -0.280 0.000 0.780 119 P CB -0.389 31.376 31.700 0.108 0.000 0.901 120 P HA -0.004 nan 4.420 nan 0.000 0.260 120 P C 1.158 178.453 177.300 -0.008 0.000 1.172 120 P CA 1.571 64.658 63.100 -0.022 0.000 0.760 120 P CB -0.273 31.441 31.700 0.023 0.000 0.773 121 G N 1.944 110.728 108.800 -0.027 0.000 2.199 121 G HA2 -0.160 3.800 3.960 0.000 0.000 0.254 121 G HA3 -0.160 3.800 3.960 0.000 0.000 0.254 121 G C 0.594 175.470 174.900 -0.040 0.000 0.982 121 G CA -0.120 44.967 45.100 -0.022 0.000 0.632 121 G HN 0.888 nan 8.290 nan 0.000 0.529 122 G N -0.573 108.193 108.800 -0.056 0.000 2.535 122 G HA2 0.606 4.566 3.960 0.000 0.000 0.303 122 G HA3 0.606 4.566 3.960 0.000 0.000 0.303 122 G C -0.358 174.465 174.900 -0.129 0.000 1.237 122 G CA -0.348 44.695 45.100 -0.095 0.000 0.986 122 G HN 0.384 nan 8.290 nan 0.000 0.494 123 E N -0.276 119.815 120.200 -0.181 0.000 2.231 123 E HA 0.368 4.719 4.350 0.000 0.000 0.277 123 E C 0.407 176.921 176.600 -0.143 0.000 0.999 123 E CA -0.440 55.868 56.400 -0.152 0.000 0.827 123 E CB 1.384 30.987 29.700 -0.162 0.000 1.101 123 E HN 0.589 nan 8.360 nan 0.000 0.393 124 T N -0.443 114.048 114.554 -0.105 0.000 2.813 124 T HA 0.132 4.482 4.350 0.000 0.000 0.297 124 T C 1.443 176.096 174.700 -0.079 0.000 1.036 124 T CA -0.542 61.507 62.100 -0.086 0.000 1.044 124 T CB 0.512 69.339 68.868 -0.068 0.000 0.993 124 T HN 0.405 nan 8.240 nan 0.000 0.535 125 L N -0.037 121.149 121.223 -0.060 0.000 2.012 125 L HA -0.089 4.251 4.340 0.000 0.000 0.210 125 L C 3.047 179.878 176.870 -0.065 0.000 1.073 125 L CA 1.769 56.573 54.840 -0.060 0.000 0.748 125 L CB -0.678 41.354 42.059 -0.046 0.000 0.891 125 L HN 0.775 nan 8.230 nan 0.000 0.431 126 E N 0.251 120.418 120.200 -0.054 0.000 2.085 126 E HA -0.257 4.094 4.350 0.000 0.000 0.194 126 E C 2.202 178.770 176.600 -0.054 0.000 0.994 126 E CA 1.499 57.868 56.400 -0.051 0.000 0.801 126 E CB -0.037 29.639 29.700 -0.040 0.000 0.743 126 E HN 0.413 nan 8.360 nan 0.000 0.453 127 Q N -0.759 119.010 119.800 -0.052 0.000 2.084 127 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 127 Q C 2.247 178.231 176.000 -0.027 0.000 0.978 127 Q CA 1.618 57.395 55.803 -0.043 0.000 0.844 127 Q CB 0.026 28.734 28.738 -0.051 0.000 0.898 127 Q HN 0.210 nan 8.270 nan 0.000 0.426 128 V N 1.304 121.196 119.914 -0.037 0.000 2.343 128 V HA -0.274 3.847 4.120 0.000 0.000 0.247 128 V C 2.252 178.319 176.094 -0.047 0.000 1.051 128 V CA 1.812 64.111 62.300 -0.002 0.000 1.036 128 V CB -0.576 31.220 31.823 -0.044 0.000 0.654 128 V HN 0.322 nan 8.190 nan 0.000 0.451 129 K N -0.016 120.325 120.400 -0.098 0.000 2.063 129 K HA -0.218 4.102 4.320 0.000 0.000 0.208 129 K C 2.217 178.751 176.600 -0.111 0.000 1.048 129 K CA 2.084 58.292 56.287 -0.132 0.000 0.928 129 K CB -0.350 32.076 32.500 -0.125 0.000 0.713 129 K HN 0.502 nan 8.250 nan 0.000 0.442 130 T N 0.984 115.494 114.554 -0.073 0.000 2.720 130 T HA -0.132 4.219 4.350 0.000 0.000 0.268 130 T C 1.809 176.503 174.700 -0.009 0.000 1.037 130 T CA 1.338 63.402 62.100 -0.060 0.000 1.144 130 T CB -0.145 68.697 68.868 -0.043 0.000 0.864 130 T HN 0.341 nan 8.240 nan 0.000 0.444 131 R N -0.109 120.434 120.500 0.072 0.000 2.081 131 R HA -0.041 4.299 4.340 0.000 0.000 0.235 131 R C 2.221 178.697 176.300 0.293 0.000 1.131 131 R CA 1.324 57.532 56.100 0.179 0.000 0.960 131 R CB -0.582 29.882 30.300 0.273 0.000 0.856 131 R HN 0.363 nan 8.270 nan 0.000 0.436 132 F N 2.344 122.356 119.950 0.104 0.000 2.134 132 F HA -0.141 4.386 4.527 0.000 0.000 0.299 132 F C 1.882 177.683 175.800 0.001 0.000 1.097 132 F CA 1.443 59.487 58.000 0.074 0.000 1.264 132 F CB -0.039 38.770 39.000 -0.317 0.000 1.001 132 F HN -0.184 nan 8.300 nan 0.000 0.479 133 K N -0.302 119.945 120.400 -0.253 0.000 2.057 133 K HA -0.204 4.116 4.320 0.000 0.000 0.207 133 K C 2.108 178.532 176.600 -0.293 0.000 1.049 133 K CA 2.069 58.142 56.287 -0.358 0.000 0.931 133 K CB -0.304 32.033 32.500 -0.272 0.000 0.714 133 K HN 0.343 nan 8.250 nan 0.000 0.440 134 M N -0.291 119.212 119.600 -0.161 0.000 2.117 134 M HA -0.147 4.333 4.480 0.000 0.000 0.262 134 M C 2.100 178.295 176.300 -0.174 0.000 1.065 134 M CA 1.476 56.695 55.300 -0.134 0.000 1.114 134 M CB -0.353 32.218 32.600 -0.049 0.000 1.361 134 M HN 0.088 nan 8.290 nan 0.000 0.408 135 F N 1.054 120.863 119.950 -0.236 0.000 2.126 135 F HA -0.240 4.287 4.527 0.000 0.000 0.299 135 F C 1.925 177.437 175.800 -0.479 0.000 1.096 135 F CA 1.408 59.248 58.000 -0.266 0.000 1.255 135 F CB -0.303 38.648 39.000 -0.082 0.000 0.997 135 F HN -0.035 nan 8.300 nan 0.000 0.479 136 L N 0.925 121.706 121.223 -0.736 0.000 2.046 136 L HA -0.194 4.146 4.340 0.000 0.000 0.208 136 L C 2.333 178.484 176.870 -1.198 0.000 1.077 136 L CA 1.806 55.998 54.840 -1.080 0.000 0.747 136 L CB -0.947 40.474 42.059 -1.064 0.000 0.896 136 L HN 0.092 nan 8.230 nan 0.000 0.432 137 K N -1.118 118.826 120.400 -0.759 0.000 2.026 137 K HA -0.143 4.177 4.320 0.000 0.000 0.208 137 K C 2.185 178.540 176.600 -0.407 0.000 1.048 137 K CA 1.685 57.669 56.287 -0.505 0.000 0.929 137 K CB -0.327 32.002 32.500 -0.285 0.000 0.713 137 K HN 0.484 nan 8.250 nan 0.000 0.439 138 S N 1.125 116.557 115.700 -0.446 0.000 2.461 138 S HA -0.073 4.397 4.470 0.000 0.000 0.228 138 S C 2.007 176.293 174.600 -0.524 0.000 1.005 138 S CA 0.389 58.363 58.200 -0.377 0.000 0.942 138 S CB -0.135 62.885 63.200 -0.300 0.000 0.776 138 S HN 0.225 nan 8.310 nan 0.000 0.514 139 L N 0.753 121.458 121.223 -0.862 0.000 2.017 139 L HA 0.116 4.457 4.340 0.000 0.000 0.208 139 L C 2.007 178.654 176.870 -0.372 0.000 1.073 139 L CA 1.853 56.149 54.840 -0.908 0.000 0.745 139 L CB -1.024 40.315 42.059 -1.200 0.000 0.894 139 L HN 0.245 nan 8.230 nan 0.000 0.432 140 F N -0.019 119.705 119.950 -0.377 0.000 2.134 140 F HA -0.200 4.327 4.527 0.001 0.000 0.299 140 F C 2.729 178.465 175.800 -0.106 0.000 1.097 140 F CA 1.500 59.394 58.000 -0.176 0.000 1.264 140 F CB -1.380 37.558 39.000 -0.103 0.000 1.001 140 F HN 0.308 nan 8.300 nan 0.000 0.479 141 Q N 0.862 120.692 119.800 0.050 0.000 2.020 141 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 141 Q C 2.343 178.365 176.000 0.037 0.000 0.982 141 Q CA 1.908 57.730 55.803 0.032 0.000 0.838 141 Q CB -0.305 28.413 28.738 -0.034 0.000 0.899 141 Q HN 0.129 nan 8.270 nan 0.000 0.423 142 R N -0.503 119.974 120.500 -0.039 0.000 2.083 142 R HA -0.089 4.252 4.340 0.000 0.000 0.237 142 R C 1.958 178.265 176.300 0.012 0.000 1.137 142 R CA 2.103 58.200 56.100 -0.005 0.000 0.951 142 R CB -0.443 29.867 30.300 0.017 0.000 0.851 142 R HN 0.336 nan 8.270 nan 0.000 0.434 143 M N -0.708 118.869 119.600 -0.039 0.000 2.132 143 M HA -0.066 4.415 4.480 0.000 0.000 0.263 143 M C 2.168 178.509 176.300 0.068 0.000 1.065 143 M CA 1.353 56.631 55.300 -0.036 0.000 1.122 143 M CB -1.052 31.243 32.600 -0.508 0.000 1.365 143 M HN 0.150 nan 8.290 nan 0.000 0.411 144 F N 1.531 121.465 119.950 -0.028 0.000 2.146 144 F HA -0.164 4.363 4.527 0.000 0.000 0.298 144 F C 2.216 178.009 175.800 -0.012 0.000 1.096 144 F CA 1.563 59.569 58.000 0.011 0.000 1.275 144 F CB -0.093 38.915 39.000 0.013 0.000 1.008 144 F HN 0.252 nan 8.300 nan 0.000 0.480 145 E N -0.174 120.099 120.200 0.122 0.000 2.085 145 E HA -0.251 4.099 4.350 0.000 0.000 0.194 145 E C 1.984 178.511 176.600 -0.121 0.000 0.994 145 E CA 1.774 58.186 56.400 0.020 0.000 0.801 145 E CB -0.245 29.467 29.700 0.019 0.000 0.743 145 E HN 0.570 nan 8.360 nan 0.000 0.453 146 E N -0.850 119.221 120.200 -0.216 0.000 2.318 146 E HA -0.040 4.310 4.350 0.000 0.000 0.193 146 E C 1.279 177.498 176.600 -0.636 0.000 0.998 146 E CA 0.535 56.663 56.400 -0.454 0.000 0.859 146 E CB 0.337 29.665 29.700 -0.620 0.000 0.812 146 E HN 0.395 nan 8.360 nan 0.000 0.492 147 H N -1.755 117.231 119.070 -0.140 0.000 3.622 147 H HA 0.214 4.770 4.556 0.000 0.000 0.259 147 H C 0.819 175.978 175.328 -0.281 0.000 1.145 147 H CA 0.250 56.208 56.048 -0.149 0.000 1.178 147 H CB 0.684 30.398 29.762 -0.080 0.000 1.542 147 H HN -0.013 nan 8.280 nan 0.000 0.586 148 G N 0.680 109.189 108.800 -0.486 0.000 2.537 148 G HA2 0.355 4.316 3.960 0.000 0.000 0.273 148 G HA3 0.355 4.316 3.960 0.000 0.000 0.273 148 G C -0.131 174.320 174.900 -0.748 0.000 1.189 148 G CA -0.024 44.452 45.100 -1.039 0.000 0.881 148 G HN 0.194 nan 8.290 nan 0.000 0.535 161 P HA 0.198 nan 4.420 nan 0.000 0.271 161 P C -0.858 176.441 177.300 -0.002 0.000 1.216 161 P CA -0.245 62.844 63.100 -0.018 0.000 0.771 161 P CB 0.694 32.376 31.700 -0.030 0.000 0.864 162 V N 4.734 124.653 119.914 0.009 0.000 2.383 162 V HA 0.267 4.387 4.120 0.000 0.000 0.275 162 V C 0.605 176.718 176.094 0.033 0.000 1.036 162 V CA -0.383 61.926 62.300 0.015 0.000 0.889 162 V CB 0.819 32.649 31.823 0.011 0.000 0.985 162 V HN 0.411 nan 8.190 nan 0.000 0.459 163 I N 4.408 124.997 120.570 0.031 0.000 2.405 163 I HA 0.457 4.627 4.170 0.000 0.000 0.280 163 I C 0.803 176.934 176.117 0.023 0.000 1.027 163 I CA -0.153 61.174 61.300 0.046 0.000 1.161 163 I CB 1.558 39.590 38.000 0.053 0.000 1.300 163 I HN 0.672 nan 8.210 nan 0.000 0.463 164 A N 4.303 127.135 122.820 0.019 0.000 2.430 164 A HA 0.532 4.852 4.320 0.000 0.000 0.243 164 A C 1.459 179.041 177.584 -0.003 0.000 1.254 164 A CA 0.263 52.303 52.037 0.006 0.000 0.914 164 A CB -0.019 18.984 19.000 0.005 0.000 0.998 164 A HN 0.986 nan 8.150 nan 0.000 0.515 165 G N -0.582 108.209 108.800 -0.015 0.000 2.147 165 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 165 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 165 G C -0.044 174.848 174.900 -0.012 0.000 1.005 165 G CA 0.646 45.727 45.100 -0.032 0.000 0.713 165 G HN 0.498 nan 8.290 nan 0.000 0.515 166 L N -1.507 119.705 121.223 -0.018 0.000 2.303 166 L HA 0.743 5.083 4.340 0.000 0.000 0.266 166 L C 1.882 178.713 176.870 -0.064 0.000 1.011 166 L CA -0.743 54.080 54.840 -0.029 0.000 0.818 166 L CB 1.330 43.365 42.059 -0.040 0.000 1.326 166 L HN 0.092 nan 8.230 nan 0.000 0.435 167 A N 0.399 123.060 122.820 -0.266 0.000 2.024 167 A HA -0.186 4.134 4.320 0.000 0.000 0.220 167 A C 1.268 178.858 177.584 0.009 0.000 1.164 167 A CA 1.927 53.751 52.037 -0.354 0.000 0.643 167 A CB -0.597 17.887 19.000 -0.859 0.000 0.806 167 A HN 0.890 nan 8.150 nan 0.000 0.451 168 D N -0.352 120.053 120.400 0.010 0.000 2.358 168 D HA 0.072 4.712 4.640 0.000 0.000 0.224 168 D C -0.833 175.557 176.300 0.150 0.000 1.123 168 D CA -0.473 53.586 54.000 0.098 0.000 0.833 168 D CB -0.588 40.228 40.800 0.027 0.000 0.946 168 D HN 0.142 nan 8.370 nan 0.000 0.505 169 D N 0.975 121.490 120.400 0.192 0.000 2.571 169 D HA 0.264 4.905 4.640 0.000 0.000 0.231 169 D C 1.825 178.253 176.300 0.214 0.000 1.133 169 D CA 1.824 55.949 54.000 0.208 0.000 0.862 169 D CB 0.568 41.526 40.800 0.264 0.000 1.179 169 D HN 0.357 nan 8.370 nan 0.000 0.474 170 G N 1.816 110.681 108.800 0.109 0.000 2.189 170 G HA2 -0.248 3.712 3.960 0.000 0.000 0.267 170 G HA3 -0.248 3.712 3.960 0.000 0.000 0.267 170 G C 0.653 175.563 174.900 0.016 0.000 0.975 170 G CA 0.717 45.842 45.100 0.041 0.000 0.644 170 G HN 0.895 nan 8.290 nan 0.000 0.537 171 A N -1.105 121.745 122.820 0.050 0.000 2.592 171 A HA 0.616 4.936 4.320 0.000 0.000 0.290 171 A C 1.399 179.013 177.584 0.050 0.000 0.998 171 A CA 1.098 53.154 52.037 0.032 0.000 0.983 171 A CB 0.219 19.236 19.000 0.029 0.000 1.240 171 A HN 0.287 nan 8.150 nan 0.000 0.535 172 Q N 0.403 120.225 119.800 0.037 0.000 2.124 172 Q HA -0.094 4.247 4.340 0.000 0.000 0.202 172 Q C 0.549 176.556 176.000 0.011 0.000 0.977 172 Q CA 2.035 57.851 55.803 0.022 0.000 0.850 172 Q CB -0.243 28.503 28.738 0.013 0.000 0.901 172 Q HN 0.698 nan 8.270 nan 0.000 0.429 173 N N -0.931 117.774 118.700 0.009 0.000 2.401 173 N HA 0.194 4.934 4.740 0.000 0.000 0.264 173 N C -1.586 173.929 175.510 0.008 0.000 1.238 173 N CA -0.075 52.978 53.050 0.005 0.000 0.889 173 N CB 1.494 39.982 38.487 0.001 0.000 1.196 173 N HN -0.120 nan 8.380 nan 0.000 0.511 174 V N 1.982 121.904 119.914 0.014 0.000 2.277 174 V HA 0.257 4.377 4.120 0.000 0.000 0.269 174 V C -1.492 174.623 176.094 0.035 0.000 1.036 174 V CA -1.192 61.115 62.300 0.013 0.000 0.821 174 V CB 1.385 33.198 31.823 -0.016 0.000 1.052 174 V HN 0.128 nan 8.190 nan 0.000 0.462 175 P HA -0.012 nan 4.420 nan 0.000 0.219 175 P C 0.388 177.702 177.300 0.024 0.000 1.150 175 P CA 0.722 63.846 63.100 0.039 0.000 0.814 175 P CB 0.208 31.929 31.700 0.034 0.000 0.787 176 V N 0.748 120.653 119.914 -0.015 0.000 2.406 176 V HA 0.232 4.352 4.120 0.000 0.000 0.272 176 V C -0.284 175.859 176.094 0.083 0.000 1.043 176 V CA -0.282 61.944 62.300 -0.123 0.000 0.915 176 V CB 0.112 31.771 31.823 -0.274 0.000 0.988 176 V HN 0.184 nan 8.190 nan 0.000 0.466 177 H N 3.261 122.335 119.070 0.006 0.000 3.181 177 H HA 0.655 5.211 4.556 0.000 0.000 0.331 177 H C -0.332 175.161 175.328 0.275 0.000 0.988 177 H CA -0.398 55.761 56.048 0.184 0.000 1.449 177 H CB 1.210 31.044 29.762 0.119 0.000 1.749 177 H HN 0.821 nan 8.280 nan 0.000 0.501 178 A N 4.272 127.477 122.820 0.642 0.000 2.306 178 A HA 0.505 4.825 4.320 0.000 0.000 0.314 178 A C -1.239 176.642 177.584 0.494 0.000 1.164 178 A CA -0.648 51.700 52.037 0.518 0.000 0.822 178 A CB 0.921 20.244 19.000 0.539 0.000 1.130 178 A HN 0.532 nan 8.150 nan 0.000 0.496 179 L N 2.728 124.062 121.223 0.185 0.000 2.307 179 L HA 0.725 5.065 4.340 0.000 0.000 0.284 179 L C -0.327 176.620 176.870 0.128 0.000 1.023 179 L CA -0.328 54.456 54.840 -0.093 0.000 0.810 179 L CB 1.352 42.968 42.059 -0.738 0.000 1.231 179 L HN 0.787 nan 8.230 nan 0.000 0.423 180 M N 6.097 125.791 119.600 0.156 0.000 2.190 180 M HA 0.587 5.067 4.480 0.000 0.000 0.312 180 M C -1.922 174.399 176.300 0.035 0.000 0.990 180 M CA -0.597 54.811 55.300 0.180 0.000 0.927 180 M CB 1.558 34.315 32.600 0.262 0.000 1.571 180 M HN 0.408 nan 8.290 nan 0.000 0.427 181 V N 4.044 123.938 119.914 -0.033 0.000 2.417 181 V HA 0.710 4.830 4.120 0.000 0.000 0.291 181 V C -0.314 175.664 176.094 -0.194 0.000 1.024 181 V CA -0.127 62.111 62.300 -0.104 0.000 0.861 181 V CB 1.375 33.130 31.823 -0.113 0.000 0.985 181 V HN 1.031 nan 8.190 nan 0.000 0.436 182 S N 2.885 118.426 115.700 -0.265 0.000 3.576 182 S HA 0.625 5.095 4.470 0.000 0.000 0.321 182 S C -1.445 172.791 174.600 -0.607 0.000 1.174 182 S CA -0.500 57.467 58.200 -0.388 0.000 1.102 182 S CB 1.390 64.500 63.200 -0.150 0.000 1.467 182 S HN 0.798 nan 8.310 nan 0.000 0.701 183 H N -1.014 118.073 119.070 0.029 0.000 2.946 183 H HA 0.367 4.923 4.556 0.001 0.000 0.365 183 H C 1.082 176.481 175.328 0.119 0.000 1.197 183 H CA -0.196 55.888 56.048 0.061 0.000 1.131 183 H CB 1.245 31.028 29.762 0.035 0.000 1.849 183 H HN 0.767 nan 8.280 nan 0.000 0.555 184 G N 0.555 109.490 108.800 0.225 0.000 2.545 184 G HA2 -0.288 3.673 3.960 0.000 0.000 0.217 184 G HA3 -0.288 3.673 3.960 0.000 0.000 0.217 184 G C 1.558 176.558 174.900 0.166 0.000 1.218 184 G CA 1.428 46.628 45.100 0.167 0.000 0.787 184 G HN 0.631 nan 8.290 nan 0.000 0.571 185 A N -0.001 122.939 122.820 0.200 0.000 1.902 185 A HA 0.092 4.412 4.320 0.000 0.000 0.217 185 A C 2.228 179.877 177.584 0.110 0.000 1.181 185 A CA 1.620 53.757 52.037 0.167 0.000 0.623 185 A CB -0.560 18.587 19.000 0.244 0.000 0.818 185 A HN 0.405 nan 8.150 nan 0.000 0.443 186 F N 0.545 120.506 119.950 0.018 0.000 2.134 186 F HA -0.166 4.361 4.527 0.000 0.000 0.299 186 F C 1.966 177.707 175.800 -0.099 0.000 1.097 186 F CA 1.874 59.849 58.000 -0.041 0.000 1.264 186 F CB -0.160 38.831 39.000 -0.015 0.000 1.001 186 F HN 0.180 nan 8.300 nan 0.000 0.479 187 I N -0.331 120.301 120.570 0.104 0.000 2.252 187 I HA -0.272 3.898 4.170 0.000 0.000 0.245 187 I C 2.577 178.632 176.117 -0.103 0.000 1.102 187 I CA 0.776 62.063 61.300 -0.022 0.000 1.385 187 I CB -0.478 37.573 38.000 0.084 0.000 1.064 187 I HN 0.030 nan 8.210 nan 0.000 0.414 188 R N 0.905 121.390 120.500 -0.024 0.000 2.094 188 R HA -0.160 4.180 4.340 0.000 0.000 0.239 188 R C 2.242 178.496 176.300 -0.076 0.000 1.137 188 R CA 1.772 57.875 56.100 0.006 0.000 0.943 188 R CB -0.820 29.503 30.300 0.038 0.000 0.850 188 R HN 0.380 nan 8.270 nan 0.000 0.433 189 I N 0.419 120.882 120.570 -0.179 0.000 2.286 189 I HA -0.265 3.905 4.170 0.000 0.000 0.248 189 I C 2.258 178.158 176.117 -0.363 0.000 1.115 189 I CA 1.227 62.379 61.300 -0.246 0.000 1.392 189 I CB -0.206 37.628 38.000 -0.278 0.000 1.065 189 I HN 0.066 nan 8.210 nan 0.000 0.418 190 S N 0.262 115.553 115.700 -0.682 0.000 2.355 190 S HA -0.123 4.347 4.470 0.000 0.000 0.222 190 S C 2.137 176.397 174.600 -0.568 0.000 1.031 190 S CA 1.099 58.596 58.200 -1.173 0.000 0.993 190 S CB -0.362 61.688 63.200 -1.916 0.000 0.859 190 S HN 0.205 nan 8.310 nan 0.000 0.453 191 V N 2.154 121.883 119.914 -0.307 0.000 2.324 191 V HA -0.226 3.894 4.120 0.000 0.000 0.250 191 V C 2.550 178.700 176.094 0.093 0.000 1.060 191 V CA 1.999 64.264 62.300 -0.058 0.000 1.042 191 V CB -0.640 31.262 31.823 0.131 0.000 0.650 191 V HN 0.389 nan 8.190 nan 0.000 0.450 192 R N -0.783 119.802 120.500 0.141 0.000 2.081 192 R HA -0.239 4.101 4.340 0.000 0.000 0.235 192 R C 2.420 178.819 176.300 0.165 0.000 1.131 192 R CA 2.126 58.368 56.100 0.238 0.000 0.960 192 R CB -0.411 29.884 30.300 -0.009 0.000 0.856 192 R HN 0.713 nan 8.270 nan 0.000 0.436 193 H N 0.461 119.537 119.070 0.010 0.000 2.319 193 H HA -0.089 4.467 4.556 0.001 0.000 0.299 193 H C 1.897 177.282 175.328 0.096 0.000 1.092 193 H CA 2.129 58.218 56.048 0.068 0.000 1.302 193 H CB -0.267 29.587 29.762 0.153 0.000 1.373 193 H HN 0.166 nan 8.280 nan 0.000 0.497 194 L N -0.820 120.398 121.223 -0.008 0.000 2.046 194 L HA -0.147 4.194 4.340 0.000 0.000 0.208 194 L C 2.487 179.319 176.870 -0.063 0.000 1.077 194 L CA 1.233 56.002 54.840 -0.118 0.000 0.747 194 L CB -0.365 41.500 42.059 -0.323 0.000 0.896 194 L HN 0.217 nan 8.230 nan 0.000 0.432 195 V N -0.798 119.141 119.914 0.043 0.000 2.446 195 V HA -0.131 3.989 4.120 0.000 0.000 0.244 195 V C 2.185 178.341 176.094 0.103 0.000 1.039 195 V CA 1.394 63.748 62.300 0.090 0.000 1.045 195 V CB -0.109 31.774 31.823 0.099 0.000 0.681 195 V HN 0.401 nan 8.190 nan 0.000 0.459 196 E N -0.186 120.100 120.200 0.143 0.000 2.079 196 E HA -0.097 4.254 4.350 0.000 0.000 0.191 196 E C 1.835 178.457 176.600 0.036 0.000 0.961 196 E CA 1.040 57.510 56.400 0.116 0.000 0.823 196 E CB -0.047 29.732 29.700 0.131 0.000 0.789 196 E HN 0.523 nan 8.360 nan 0.000 0.459 197 D N 0.840 121.233 120.400 -0.011 0.000 2.137 197 D HA -0.054 4.587 4.640 0.000 0.000 0.202 197 D C 1.939 178.174 176.300 -0.108 0.000 0.970 197 D CA 0.896 54.867 54.000 -0.047 0.000 0.837 197 D CB 0.068 40.865 40.800 -0.003 0.000 0.981 197 D HN 0.120 nan 8.370 nan 0.000 0.475 198 L N -0.302 120.802 121.223 -0.198 0.000 2.554 198 L HA 0.146 4.486 4.340 0.000 0.000 0.225 198 L C 0.112 176.945 176.870 -0.061 0.000 1.104 198 L CA 0.086 54.844 54.840 -0.138 0.000 0.866 198 L CB -0.147 41.802 42.059 -0.183 0.000 1.047 198 L HN -0.066 nan 8.230 nan 0.000 0.468 199 Q N 0.388 120.163 119.800 -0.042 0.000 2.478 199 Q HA -0.201 4.139 4.340 0.000 0.000 0.286 199 Q C 0.396 176.386 176.000 -0.016 0.000 1.299 199 Q CA 0.425 56.220 55.803 -0.012 0.000 0.826 199 Q CB -2.215 26.518 28.738 -0.007 0.000 1.199 199 Q HN 0.743 nan 8.270 nan 0.000 0.451 200 C N -2.254 117.036 119.300 -0.018 0.000 2.727 200 C HA 0.374 4.834 4.460 0.000 0.000 0.401 200 C C 1.577 176.561 174.990 -0.010 0.000 1.294 200 C CA -0.828 58.179 59.018 -0.019 0.000 2.134 200 C CB 0.203 27.949 27.740 0.010 0.000 2.724 200 C HN 0.568 nan 8.230 nan 0.000 0.677 201 C N 2.717 122.000 119.300 -0.028 0.000 2.652 201 C HA 0.507 4.968 4.460 0.000 0.000 0.412 201 C C 0.469 175.438 174.990 -0.036 0.000 1.294 201 C CA -0.213 58.785 59.018 -0.034 0.000 2.127 201 C CB -1.130 26.581 27.740 -0.048 0.000 2.691 201 C HN 0.823 nan 8.230 nan 0.000 0.615 202 L N 4.608 125.805 121.223 -0.043 0.000 2.365 202 L HA 0.534 4.874 4.340 0.000 0.000 0.273 202 L C -1.850 174.986 176.870 -0.058 0.000 1.000 202 L CA -1.224 53.580 54.840 -0.060 0.000 0.819 202 L CB 1.885 43.909 42.059 -0.059 0.000 1.284 202 L HN 0.538 nan 8.230 nan 0.000 0.418 203 P HA 0.273 nan 4.420 nan 0.000 0.284 203 P C -0.441 176.838 177.300 -0.034 0.000 1.292 203 P CA -0.425 62.647 63.100 -0.046 0.000 0.800 203 P CB 0.993 32.666 31.700 -0.045 0.000 1.188 204 A N -0.185 122.621 122.820 -0.023 0.000 2.151 204 A HA -0.005 4.315 4.320 0.000 0.000 0.271 204 A C 1.353 178.927 177.584 -0.017 0.000 1.348 204 A CA 1.295 53.322 52.037 -0.016 0.000 0.763 204 A CB -2.392 16.604 19.000 -0.007 0.000 1.117 204 A HN 1.263 nan 8.150 nan 0.000 0.342 205 G N -1.735 107.053 108.800 -0.020 0.000 2.225 205 G HA2 -0.144 3.816 3.960 0.000 0.000 0.272 205 G HA3 -0.144 3.816 3.960 0.000 0.000 0.272 205 G C 0.251 175.135 174.900 -0.027 0.000 0.996 205 G CA 0.894 45.982 45.100 -0.020 0.000 0.710 205 G HN 2.197 nan 8.290 nan 0.000 0.522 206 L N 0.697 121.899 121.223 -0.035 0.000 2.342 206 L HA 0.570 4.910 4.340 0.000 0.000 0.285 206 L C 0.531 177.361 176.870 -0.066 0.000 1.095 206 L CA -0.254 54.556 54.840 -0.050 0.000 0.843 206 L CB 0.136 42.162 42.059 -0.054 0.000 1.201 206 L HN 0.168 nan 8.230 nan 0.000 0.445 207 K N 3.176 123.536 120.400 -0.068 0.000 2.393 207 K HA 0.288 4.608 4.320 0.000 0.000 0.241 207 K C 0.925 177.449 176.600 -0.127 0.000 1.055 207 K CA -1.101 55.142 56.287 -0.074 0.000 0.951 207 K CB 1.282 33.758 32.500 -0.040 0.000 1.285 207 K HN 0.427 nan 8.250 nan 0.000 0.500 208 M N 2.131 121.664 119.600 -0.111 0.000 2.204 208 M HA -0.319 4.161 4.480 0.000 0.000 0.255 208 M C 1.839 178.055 176.300 -0.141 0.000 1.073 208 M CA 1.879 57.095 55.300 -0.141 0.000 1.084 208 M CB -1.201 31.414 32.600 0.024 0.000 1.289 208 M HN 0.693 nan 8.290 nan 0.000 0.419 209 N N -0.513 118.174 118.700 -0.021 0.000 2.104 209 N HA -0.227 4.513 4.740 0.000 0.000 0.190 209 N C 1.461 176.969 175.510 -0.005 0.000 1.024 209 N CA 1.871 54.940 53.050 0.031 0.000 0.853 209 N CB 0.009 38.516 38.487 0.033 0.000 1.008 209 N HN 0.477 nan 8.380 nan 0.000 0.424 210 Q N 0.169 119.933 119.800 -0.061 0.000 2.269 210 Q HA 0.018 4.359 4.340 0.000 0.000 0.201 210 Q C 2.141 178.082 176.000 -0.098 0.000 0.946 210 Q CA 0.854 56.626 55.803 -0.052 0.000 0.877 210 Q CB -0.200 28.512 28.738 -0.044 0.000 0.963 210 Q HN 0.458 nan 8.270 nan 0.000 0.472 211 V N -2.597 117.165 119.914 -0.254 0.000 3.141 211 V HA -0.024 4.096 4.120 0.000 0.000 0.265 211 V C 0.780 176.698 176.094 -0.294 0.000 1.126 211 V CA 1.126 63.227 62.300 -0.332 0.000 1.141 211 V CB -0.558 30.975 31.823 -0.484 0.000 0.743 211 V HN 0.116 nan 8.190 nan 0.000 0.492 212 F N 1.777 121.752 119.950 0.041 0.000 2.639 212 F HA 0.436 4.963 4.527 0.001 0.000 0.302 212 F C 1.470 177.290 175.800 0.034 0.000 1.097 212 F CA -0.711 57.311 58.000 0.036 0.000 1.294 212 F CB -0.697 38.320 39.000 0.028 0.000 1.027 212 F HN 0.239 nan 8.300 nan 0.000 0.550 213 S N 1.786 117.582 115.700 0.161 0.000 2.584 213 S HA 0.362 4.832 4.470 0.000 0.000 0.270 213 S C -2.506 172.160 174.600 0.110 0.000 1.346 213 S CA -1.128 57.140 58.200 0.114 0.000 1.018 213 S CB 0.573 63.816 63.200 0.072 0.000 0.899 213 S HN -0.009 nan 8.310 nan 0.000 0.542 214 P HA 0.238 nan 4.420 nan 0.000 0.285 214 P C -0.486 176.862 177.300 0.079 0.000 1.259 214 P CA -0.702 62.450 63.100 0.085 0.000 0.794 214 P CB 0.622 32.365 31.700 0.072 0.000 0.940 215 C N 6.480 125.833 119.300 0.087 0.000 2.576 215 C HA 0.350 4.810 4.460 0.000 0.000 0.401 215 C C -1.718 173.316 174.990 0.074 0.000 1.314 215 C CA -1.475 57.595 59.018 0.086 0.000 1.855 215 C CB -0.719 27.081 27.740 0.099 0.000 2.537 215 C HN 0.502 nan 8.230 nan 0.000 0.578 216 P HA 0.154 nan 4.420 nan 0.000 0.274 216 P C -0.857 176.477 177.300 0.057 0.000 1.256 216 P CA -0.129 62.998 63.100 0.045 0.000 0.795 216 P CB 0.422 32.132 31.700 0.017 0.000 1.038 217 N N 0.213 118.943 118.700 0.050 0.000 2.447 217 N HA 0.126 4.866 4.740 0.000 0.000 0.263 217 N C 0.623 176.181 175.510 0.079 0.000 1.226 217 N CA 1.317 54.401 53.050 0.057 0.000 0.906 217 N CB -0.426 38.090 38.487 0.049 0.000 1.060 217 N HN 0.672 nan 8.380 nan 0.000 0.468 218 T N -2.059 112.550 114.554 0.093 0.000 6.157 218 T HA -0.210 4.140 4.350 0.000 0.000 0.281 218 T C 0.589 175.426 174.700 0.230 0.000 2.039 218 T CA 0.534 62.726 62.100 0.154 0.000 3.312 218 T CB -2.312 66.697 68.868 0.235 0.000 1.589 218 T HN 0.692 nan 8.240 nan 0.000 1.129 219 G N 0.532 109.430 108.800 0.164 0.000 2.414 219 G HA2 0.491 4.451 3.960 0.000 0.000 0.236 219 G HA3 0.491 4.451 3.960 0.000 0.000 0.236 219 G C -0.014 174.997 174.900 0.185 0.000 1.293 219 G CA -0.347 44.856 45.100 0.172 0.000 0.869 219 G HN 0.841 nan 8.290 nan 0.000 0.556 220 I N 0.987 121.698 120.570 0.234 0.000 2.465 220 I HA 0.367 4.537 4.170 0.000 0.000 0.291 220 I C 0.030 176.393 176.117 0.409 0.000 1.014 220 I CA -0.416 61.063 61.300 0.298 0.000 1.093 220 I CB 2.221 40.420 38.000 0.332 0.000 1.267 220 I HN 0.363 nan 8.210 nan 0.000 0.431 221 S N 5.107 120.958 115.700 0.252 0.000 2.634 221 S HA 0.726 5.197 4.470 0.000 0.000 0.296 221 S C -0.802 173.631 174.600 -0.278 0.000 1.104 221 S CA -0.837 57.373 58.200 0.017 0.000 0.920 221 S CB 2.664 65.938 63.200 0.122 0.000 1.111 221 S HN 0.601 nan 8.310 nan 0.000 0.493 222 R N 0.809 120.845 120.500 -0.773 0.000 2.548 222 R HA 0.601 4.941 4.340 0.000 0.000 0.280 222 R C -2.176 173.697 176.300 -0.711 0.000 1.061 222 R CA -0.379 55.342 56.100 -0.631 0.000 0.915 222 R CB 0.900 30.634 30.300 -0.944 0.000 1.210 222 R HN 0.596 nan 8.270 nan 0.000 0.442 223 F N 3.991 123.852 119.950 -0.148 0.000 2.576 223 F HA 0.552 5.079 4.527 0.001 0.000 0.313 223 F C -0.209 175.467 175.800 -0.206 0.000 1.078 223 F CA -1.114 56.762 58.000 -0.206 0.000 0.921 223 F CB 1.835 40.694 39.000 -0.235 0.000 1.232 223 F HN 0.144 nan 8.300 nan 0.000 0.459 224 I N 2.754 123.229 120.570 -0.158 0.000 2.354 224 I HA 0.339 4.510 4.170 0.000 0.000 0.292 224 I C -0.742 175.146 176.117 -0.382 0.000 0.989 224 I CA -1.051 60.130 61.300 -0.198 0.000 1.188 224 I CB 0.759 38.664 38.000 -0.159 0.000 1.342 224 I HN 0.391 nan 8.210 nan 0.000 0.457 225 F N 3.399 123.060 119.950 -0.482 0.000 2.469 225 F HA 0.502 5.029 4.527 0.000 0.000 0.332 225 F C 0.596 176.138 175.800 -0.430 0.000 1.103 225 F CA -0.451 57.227 58.000 -0.536 0.000 0.979 225 F CB 2.041 40.450 39.000 -0.985 0.000 1.137 225 F HN 0.264 nan 8.300 nan 0.000 0.463 226 T N 5.005 119.505 114.554 -0.089 0.000 2.809 226 T HA 0.658 5.008 4.350 0.000 0.000 0.284 226 T C -0.517 174.162 174.700 -0.035 0.000 0.992 226 T CA -0.497 61.580 62.100 -0.037 0.000 0.957 226 T CB 0.793 69.638 68.868 -0.038 0.000 0.942 226 T HN 0.501 nan 8.240 nan 0.000 0.439 227 I N 0.218 120.800 120.570 0.019 0.000 2.892 227 I HA 0.725 4.895 4.170 0.000 0.000 0.306 227 I C -0.905 175.300 176.117 0.147 0.000 1.078 227 I CA -0.995 60.283 61.300 -0.037 0.000 1.032 227 I CB 2.731 40.575 38.000 -0.261 0.000 1.229 227 I HN 0.686 nan 8.210 nan 0.000 0.435 228 H N 3.105 122.119 119.070 -0.094 0.000 3.029 228 H HA 0.388 4.945 4.556 0.000 0.000 0.358 228 H C -1.589 173.611 175.328 -0.213 0.000 1.129 228 H CA -0.937 55.067 56.048 -0.074 0.000 1.230 228 H CB 2.445 32.186 29.762 -0.035 0.000 1.827 228 H HN 0.803 nan 8.280 nan 0.000 0.530 229 R N 3.278 123.493 120.500 -0.474 0.000 2.216 229 R HA 0.019 4.359 4.340 0.000 0.000 0.332 229 R C 0.532 176.438 176.300 -0.657 0.000 1.056 229 R CA -0.012 55.762 56.100 -0.544 0.000 0.901 229 R CB 0.901 30.923 30.300 -0.463 0.000 1.039 229 R HN 0.736 nan 8.270 nan 0.000 0.456 230 E N 2.767 122.654 120.200 -0.521 0.000 2.021 230 E HA -0.109 4.241 4.350 0.000 0.000 0.189 230 E C -0.501 175.965 176.600 -0.223 0.000 0.980 230 E CA 1.232 57.384 56.400 -0.414 0.000 0.803 230 E CB 0.389 29.946 29.700 -0.239 0.000 0.766 230 E HN 0.629 nan 8.360 nan 0.000 0.449 231 E N -0.852 119.247 120.200 -0.168 0.000 2.721 231 E HA 0.125 4.475 4.350 0.000 0.000 0.392 231 E C -0.385 176.155 176.600 -0.099 0.000 1.068 231 E CA 0.467 56.803 56.400 -0.107 0.000 0.744 231 E CB -0.088 29.571 29.700 -0.069 0.000 1.593 231 E HN 0.147 nan 8.360 nan 0.000 0.382 232 S N 0.211 115.843 115.700 -0.114 0.000 2.769 232 S HA -0.193 4.278 4.470 0.000 0.000 0.264 232 S C -0.066 174.463 174.600 -0.119 0.000 1.288 232 S CA 1.176 59.315 58.200 -0.102 0.000 1.378 232 S CB -1.043 62.118 63.200 -0.065 0.000 1.702 232 S HN 0.925 nan 8.310 nan 0.000 0.656 233 V N 2.837 122.669 119.914 -0.138 0.000 2.417 233 V HA 0.594 4.715 4.120 0.000 0.000 0.291 233 V C -0.080 175.908 176.094 -0.178 0.000 1.024 233 V CA -0.789 61.435 62.300 -0.126 0.000 0.861 233 V CB 1.517 33.289 31.823 -0.084 0.000 0.985 233 V HN 0.380 nan 8.190 nan 0.000 0.436 234 L N 8.133 129.266 121.223 -0.151 0.000 2.313 234 L HA 0.547 4.887 4.340 0.000 0.000 0.282 234 L C 0.329 177.183 176.870 -0.027 0.000 1.092 234 L CA -0.002 54.739 54.840 -0.164 0.000 0.831 234 L CB 0.607 42.599 42.059 -0.113 0.000 1.159 234 L HN 0.604 nan 8.230 nan 0.000 0.442 235 R N 2.553 123.008 120.500 -0.076 0.000 2.750 235 R HA 0.661 5.001 4.340 0.000 0.000 0.281 235 R C -0.646 175.620 176.300 -0.057 0.000 0.972 235 R CA -0.877 55.229 56.100 0.010 0.000 0.912 235 R CB 2.044 32.345 30.300 0.002 0.000 1.187 235 R HN 0.660 nan 8.270 nan 0.000 0.464 236 A N 0.883 123.702 122.820 -0.002 0.000 2.409 236 A HA 0.185 4.506 4.320 0.000 0.000 0.267 236 A C 1.097 178.692 177.584 0.019 0.000 1.127 236 A CA -0.285 51.719 52.037 -0.054 0.000 0.795 236 A CB 0.275 19.343 19.000 0.114 0.000 1.061 236 A HN 0.899 nan 8.150 nan 0.000 0.502 237 T N -0.084 114.476 114.554 0.010 0.000 3.057 237 T HA 0.234 4.585 4.350 0.000 0.000 0.254 237 T C 0.684 175.375 174.700 -0.015 0.000 1.094 237 T CA 0.463 62.572 62.100 0.016 0.000 1.088 237 T CB -0.055 68.817 68.868 0.006 0.000 0.934 237 T HN 0.697 nan 8.240 nan 0.000 0.497 238 R N 0.043 120.522 120.500 -0.035 0.000 2.536 238 R HA 0.613 4.953 4.340 0.000 0.000 0.269 238 R C -2.161 174.066 176.300 -0.122 0.000 1.113 238 R CA -0.735 55.326 56.100 -0.065 0.000 0.948 238 R CB 1.403 31.662 30.300 -0.069 0.000 1.237 238 R HN 0.261 nan 8.270 nan 0.000 0.441 239 I N 3.323 123.800 120.570 -0.155 0.000 2.436 239 I HA 0.303 4.473 4.170 0.000 0.000 0.289 239 I C -0.823 175.177 176.117 -0.196 0.000 1.010 239 I CA -0.826 60.287 61.300 -0.311 0.000 1.098 239 I CB 2.145 39.939 38.000 -0.343 0.000 1.266 239 I HN 0.505 nan 8.210 nan 0.000 0.434 240 Q N 4.844 124.519 119.800 -0.208 0.000 2.327 240 Q HA 0.551 4.891 4.340 0.000 0.000 0.270 240 Q C -0.391 175.537 176.000 -0.120 0.000 1.022 240 Q CA -0.444 55.284 55.803 -0.125 0.000 0.773 240 Q CB 1.988 30.648 28.738 -0.131 0.000 1.251 240 Q HN 0.779 nan 8.270 nan 0.000 0.457 241 G N 1.848 110.581 108.800 -0.112 0.000 2.441 241 G HA2 0.372 4.333 3.960 0.000 0.000 0.243 241 G HA3 0.372 4.333 3.960 0.000 0.000 0.243 241 G C -0.004 174.661 174.900 -0.391 0.000 1.281 241 G CA -0.207 44.631 45.100 -0.438 0.000 0.854 241 G HN 0.582 nan 8.290 nan 0.000 0.560 242 V N 1.518 121.106 119.914 -0.543 0.000 2.950 242 V HA 0.420 4.540 4.120 0.000 0.000 0.231 242 V C 0.205 176.220 176.094 -0.131 0.000 1.205 242 V CA 1.042 63.169 62.300 -0.289 0.000 1.239 242 V CB -0.658 30.993 31.823 -0.286 0.000 1.050 242 V HN 0.774 nan 8.190 nan 0.000 0.498 243 F N -1.493 118.308 119.950 -0.248 0.000 2.686 243 F HA 0.838 5.365 4.527 0.000 0.000 0.311 243 F C -1.340 174.345 175.800 -0.192 0.000 1.128 243 F CA -1.662 56.238 58.000 -0.166 0.000 0.946 243 F CB 1.375 40.339 39.000 -0.060 0.000 1.336 243 F HN -0.137 nan 8.300 nan 0.000 0.457 244 I N 1.972 122.642 120.570 0.167 0.000 2.569 244 I HA 0.357 4.528 4.170 0.000 0.000 0.290 244 I C -0.798 175.424 176.117 0.175 0.000 1.088 244 I CA -0.825 60.530 61.300 0.091 0.000 1.047 244 I CB 1.902 39.905 38.000 0.005 0.000 1.237 244 I HN 0.772 nan 8.210 nan 0.000 0.421 245 N N 2.894 121.702 118.700 0.180 0.000 2.725 245 N HA -0.216 4.524 4.740 0.000 0.000 0.249 245 N C 0.082 175.666 175.510 0.125 0.000 1.103 245 N CA 0.633 53.769 53.050 0.142 0.000 0.707 245 N CB -1.009 37.536 38.487 0.096 0.000 1.043 245 N HN 0.608 nan 8.380 nan 0.000 0.553 246 R N 1.540 122.146 120.500 0.178 0.000 2.543 246 R HA 0.139 4.479 4.340 0.000 0.000 0.277 246 R C 1.005 177.318 176.300 0.022 0.000 1.074 246 R CA 0.238 56.364 56.100 0.043 0.000 1.076 246 R CB 0.441 30.683 30.300 -0.097 0.000 0.993 246 R HN 0.329 nan 8.270 nan 0.000 0.459 247 K N 2.077 122.425 120.400 -0.087 0.000 2.895 247 K HA 0.151 4.472 4.320 0.000 0.000 0.200 247 K C -0.500 175.897 176.600 -0.339 0.000 1.133 247 K CA -0.550 55.597 56.287 -0.233 0.000 1.060 247 K CB 0.727 33.102 32.500 -0.209 0.000 0.735 247 K HN 0.419 nan 8.250 nan 0.000 0.451 248 D N 2.312 122.561 120.400 -0.252 0.000 2.158 248 D HA -0.229 4.412 4.640 0.000 0.000 0.197 248 D C 1.731 177.910 176.300 -0.202 0.000 0.995 248 D CA 1.579 55.459 54.000 -0.199 0.000 0.846 248 D CB -0.176 40.540 40.800 -0.140 0.000 0.941 248 D HN 0.621 nan 8.370 nan 0.000 0.456 249 H N -0.023 118.848 119.070 -0.331 0.000 2.518 249 H HA 0.026 4.583 4.556 0.000 0.000 0.289 249 H C 1.215 176.495 175.328 -0.081 0.000 1.051 249 H CA 0.247 56.185 56.048 -0.183 0.000 1.280 249 H CB -0.438 29.182 29.762 -0.237 0.000 1.380 249 H HN 0.157 nan 8.280 nan 0.000 0.566 250 L N 0.000 120.889 121.223 -0.557 0.000 2.949 250 L HA 0.000 4.340 4.340 0.000 0.000 0.249 250 L CA 0.000 54.636 54.840 -0.340 0.000 0.813 250 L CB 0.000 41.830 42.059 -0.382 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502