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 3myr_1_A DATA FIRST_RESID 3 DATA SEQUENCE ARRPSVIWLS FQECTGCTES LTRAHAPTLE DLILDFISLD YHHTLQAASG DATA SEQUENCE EAAEAARLQA MDENRGQYLV IVDGSIPGPD ANPGFSTVAG HSNYSILMET DATA SEQUENCE VEHAAAVIAV GTCAAFGGLP QARPNPTGAM SVMDLVRDKP VINVPGCPPI DATA SEQUENCE PMVITGVIAH YLVFGRLPEL DGYGRPLAFY GQSIHDRCYR RPFYDKGLFA DATA SEQUENCE ESFDDEGAKQ GWCLYRLGCK GPTTYNACAT MKWNDGTSWP VEAGHPCLGC DATA SEQUENCE SEPQFWDAGG FYEPVSVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.597 177.584 0.022 0.000 1.274 3 A CA 0.000 52.055 52.037 0.030 0.000 0.836 3 A CB 0.000 19.023 19.000 0.038 0.000 0.831 4 R N 0.413 120.928 120.500 0.025 0.000 1.579 4 R HA 0.008 4.349 4.340 0.002 0.000 0.029 4 R C -0.735 175.577 176.300 0.019 0.000 0.821 4 R CA 0.922 57.031 56.100 0.016 0.000 3.524 4 R CB -0.413 29.889 30.300 0.003 0.000 0.740 4 R HN 0.692 nan 8.270 nan 0.000 0.580 5 R N 2.734 123.247 120.500 0.023 0.000 2.297 5 R HA 0.452 4.793 4.340 0.002 0.000 0.308 5 R C -2.219 174.124 176.300 0.072 0.000 1.029 5 R CA -1.738 54.386 56.100 0.041 0.000 0.929 5 R CB 1.072 31.387 30.300 0.026 0.000 1.046 5 R HN 0.168 nan 8.270 nan 0.000 0.461 6 P HA -0.039 nan 4.420 nan 0.000 0.268 6 P C -0.462 176.927 177.300 0.149 0.000 1.204 6 P CA -0.051 63.122 63.100 0.121 0.000 0.768 6 P CB 1.113 32.894 31.700 0.134 0.000 0.842 7 S N 1.922 117.721 115.700 0.164 0.000 2.548 7 S HA 0.309 4.781 4.470 0.002 0.000 0.277 7 S C -0.348 174.382 174.600 0.216 0.000 1.315 7 S CA -0.444 57.858 58.200 0.171 0.000 1.050 7 S CB -0.102 63.195 63.200 0.161 0.000 0.918 7 S HN 0.209 nan 8.310 nan 0.000 0.497 8 V N 6.778 126.806 119.914 0.191 0.000 2.483 8 V HA 0.494 4.615 4.120 0.002 0.000 0.297 8 V C -0.427 175.788 176.094 0.202 0.000 1.027 8 V CA -0.598 61.829 62.300 0.211 0.000 0.855 8 V CB 1.558 33.518 31.823 0.227 0.000 0.995 8 V HN 0.838 nan 8.190 nan 0.000 0.424 9 I N 4.403 125.081 120.570 0.181 0.000 2.362 9 I HA 0.351 4.523 4.170 0.002 0.000 0.289 9 I C -0.828 175.392 176.117 0.172 0.000 0.994 9 I CA -0.329 61.068 61.300 0.161 0.000 1.158 9 I CB 1.505 39.513 38.000 0.014 0.000 1.315 9 I HN 0.630 nan 8.210 nan 0.000 0.451 10 W N 8.737 130.054 121.300 0.028 0.000 2.291 10 W HA 0.483 5.144 4.660 0.002 0.000 0.312 10 W C -1.672 174.701 176.519 -0.243 0.000 1.061 10 W CA -0.702 56.558 57.345 -0.142 0.000 1.296 10 W CB 1.118 30.419 29.460 -0.265 0.000 1.223 10 W HN 0.320 nan 8.180 nan 0.000 0.421 11 L N 5.635 126.656 121.223 -0.338 0.000 2.295 11 L HA 0.318 4.659 4.340 0.002 0.000 0.285 11 L C 0.433 176.869 176.870 -0.724 0.000 1.035 11 L CA -0.430 54.066 54.840 -0.573 0.000 0.806 11 L CB 1.494 43.042 42.059 -0.851 0.000 1.214 11 L HN 0.185 nan 8.230 nan 0.000 0.426 12 S N 2.520 117.825 115.700 -0.659 0.000 2.474 12 S HA 0.577 5.048 4.470 0.002 0.000 0.321 12 S C -0.391 174.051 174.600 -0.263 0.000 1.080 12 S CA -0.519 57.472 58.200 -0.348 0.000 1.106 12 S CB 1.043 64.135 63.200 -0.180 0.000 0.984 12 S HN 0.336 nan 8.310 nan 0.000 0.464 13 F N 1.389 121.360 119.950 0.034 0.000 2.126 13 F HA 0.372 4.900 4.527 0.002 0.000 0.203 13 F C 1.106 176.948 175.800 0.071 0.000 1.230 13 F CA -0.545 57.488 58.000 0.054 0.000 1.271 13 F CB -0.402 38.622 39.000 0.040 0.000 1.758 13 F HN 0.353 nan 8.300 nan 0.000 0.304 14 Q N 1.793 121.764 119.800 0.286 0.000 3.006 14 Q HA 0.229 4.570 4.340 0.002 0.000 0.260 14 Q C -1.123 174.962 176.000 0.142 0.000 1.356 14 Q CA -0.261 55.641 55.803 0.165 0.000 1.070 14 Q CB -0.062 28.739 28.738 0.106 0.000 1.507 14 Q HN 0.374 nan 8.270 nan 0.000 0.568 15 E N -0.689 119.598 120.200 0.146 0.000 2.281 15 E HA 0.278 4.630 4.350 0.002 0.000 0.257 15 E C 0.226 176.898 176.600 0.121 0.000 0.971 15 E CA -0.939 55.544 56.400 0.139 0.000 0.839 15 E CB 0.580 30.372 29.700 0.153 0.000 1.238 15 E HN 0.325 nan 8.360 nan 0.000 0.412 16 C N -1.738 117.638 119.300 0.128 0.000 3.038 16 C HA 0.415 4.876 4.460 0.002 0.000 0.279 16 C C 0.633 175.690 174.990 0.112 0.000 1.276 16 C CA 0.418 59.500 59.018 0.108 0.000 1.697 16 C CB -1.229 26.576 27.740 0.108 0.000 2.032 16 C HN 0.809 nan 8.230 nan 0.000 0.636 17 T N -0.058 114.578 114.554 0.137 0.000 5.979 17 T HA -0.187 4.165 4.350 0.002 0.000 0.273 17 T C 1.335 176.117 174.700 0.135 0.000 2.195 17 T CA 1.445 63.627 62.100 0.137 0.000 3.693 17 T CB -2.056 66.873 68.868 0.103 0.000 0.944 17 T HN 0.929 nan 8.240 nan 0.000 1.117 18 G N 0.050 108.937 108.800 0.144 0.000 2.503 18 G HA2 -0.293 3.668 3.960 0.002 0.000 0.221 18 G HA3 -0.293 3.668 3.960 0.002 0.000 0.221 18 G C 1.699 176.711 174.900 0.187 0.000 1.131 18 G CA 1.492 46.686 45.100 0.156 0.000 0.756 18 G HN 0.727 nan 8.290 nan 0.000 0.572 19 C N -0.022 119.413 119.300 0.225 0.000 2.457 19 C HA 0.056 4.518 4.460 0.002 0.000 0.278 19 C C 3.192 178.358 174.990 0.293 0.000 1.309 19 C CA 1.304 60.486 59.018 0.274 0.000 1.735 19 C CB -0.915 27.006 27.740 0.302 0.000 1.992 19 C HN 0.428 nan 8.230 nan 0.000 0.493 20 T N 0.695 115.398 114.554 0.247 0.000 2.821 20 T HA -0.128 4.223 4.350 0.002 0.000 0.267 20 T C 1.799 176.490 174.700 -0.016 0.000 1.046 20 T CA 1.225 63.339 62.100 0.023 0.000 1.139 20 T CB -0.249 68.583 68.868 -0.061 0.000 0.871 20 T HN 0.560 nan 8.240 nan 0.000 0.454 21 E N 0.968 121.194 120.200 0.043 0.000 2.077 21 E HA -0.105 4.246 4.350 0.002 0.000 0.193 21 E C 2.499 179.139 176.600 0.066 0.000 0.989 21 E CA 0.883 57.304 56.400 0.035 0.000 0.800 21 E CB -0.472 29.264 29.700 0.060 0.000 0.746 21 E HN 0.383 nan 8.360 nan 0.000 0.452 22 S N 0.954 116.727 115.700 0.121 0.000 2.359 22 S HA -0.174 4.297 4.470 0.002 0.000 0.224 22 S C 2.063 176.709 174.600 0.077 0.000 1.035 22 S CA 1.186 59.471 58.200 0.143 0.000 1.018 22 S CB -0.284 63.026 63.200 0.184 0.000 0.876 22 S HN 0.195 nan 8.310 nan 0.000 0.448 23 L N 2.055 123.323 121.223 0.075 0.000 2.043 23 L HA -0.118 4.223 4.340 0.002 0.000 0.212 23 L C 2.624 179.492 176.870 -0.004 0.000 1.075 23 L CA 2.874 57.740 54.840 0.043 0.000 0.752 23 L CB -1.582 40.497 42.059 0.034 0.000 0.891 23 L HN 0.632 nan 8.230 nan 0.000 0.432 24 T N -3.582 110.954 114.554 -0.031 0.000 3.007 24 T HA -0.108 4.243 4.350 0.002 0.000 0.270 24 T C 1.875 176.578 174.700 0.006 0.000 1.107 24 T CA 0.540 62.618 62.100 -0.036 0.000 1.118 24 T CB -0.434 68.398 68.868 -0.059 0.000 0.889 24 T HN 0.318 nan 8.240 nan 0.000 0.506 25 R N 1.733 122.252 120.500 0.033 0.000 2.193 25 R HA 0.383 4.724 4.340 0.002 0.000 0.213 25 R C 1.378 177.712 176.300 0.057 0.000 1.055 25 R CA 0.569 56.703 56.100 0.057 0.000 0.995 25 R CB -1.157 29.199 30.300 0.094 0.000 0.893 25 R HN 0.589 nan 8.270 nan 0.000 0.459 26 A N 1.026 123.865 122.820 0.032 0.000 2.520 26 A HA -0.010 4.312 4.320 0.002 0.000 0.245 26 A C 0.780 178.406 177.584 0.069 0.000 1.072 26 A CA 0.061 52.114 52.037 0.027 0.000 0.761 26 A CB 0.099 19.095 19.000 -0.007 0.000 1.004 26 A HN 0.363 nan 8.150 nan 0.000 0.499 27 H N 1.291 120.349 119.070 -0.019 0.000 2.525 27 H HA 0.481 5.039 4.556 0.002 0.000 0.275 27 H C 0.399 175.724 175.328 -0.005 0.000 0.984 27 H CA 1.329 57.373 56.048 -0.007 0.000 1.264 27 H CB 0.278 30.037 29.762 -0.005 0.000 1.432 27 H HN 0.864 nan 8.280 nan 0.000 0.549 28 A N 0.953 123.766 122.820 -0.011 0.000 2.500 28 A HA 0.391 4.713 4.320 0.002 0.000 0.291 28 A C -2.803 174.759 177.584 -0.036 0.000 1.048 28 A CA -1.295 50.707 52.037 -0.058 0.000 0.791 28 A CB 0.994 19.974 19.000 -0.033 0.000 1.309 28 A HN 0.155 nan 8.150 nan 0.000 0.397 29 P HA 0.348 nan 4.420 nan 0.000 0.275 29 P C 0.402 177.693 177.300 -0.016 0.000 1.228 29 P CA 0.239 63.311 63.100 -0.047 0.000 0.786 29 P CB 0.889 32.540 31.700 -0.082 0.000 0.927 30 T N -0.500 114.044 114.554 -0.016 0.000 2.828 30 T HA 0.097 4.448 4.350 0.002 0.000 0.290 30 T C 1.425 176.139 174.700 0.024 0.000 1.019 30 T CA -0.806 61.287 62.100 -0.011 0.000 1.031 30 T CB 0.465 69.314 68.868 -0.033 0.000 1.001 30 T HN 0.354 nan 8.240 nan 0.000 0.531 31 L N 0.858 122.086 121.223 0.008 0.000 2.042 31 L HA -0.149 4.192 4.340 0.002 0.000 0.210 31 L C 2.985 179.862 176.870 0.011 0.000 1.076 31 L CA 2.273 57.116 54.840 0.005 0.000 0.749 31 L CB -0.595 41.439 42.059 -0.043 0.000 0.893 31 L HN 0.963 nan 8.230 nan 0.000 0.432 32 E N -0.425 119.773 120.200 -0.003 0.000 2.077 32 E HA -0.276 4.075 4.350 0.002 0.000 0.193 32 E C 1.480 178.091 176.600 0.019 0.000 0.989 32 E CA 1.567 57.964 56.400 -0.004 0.000 0.800 32 E CB -0.717 28.972 29.700 -0.018 0.000 0.746 32 E HN 0.518 nan 8.360 nan 0.000 0.452 33 D N 1.168 121.598 120.400 0.050 0.000 2.178 33 D HA -0.065 4.576 4.640 0.002 0.000 0.201 33 D C 2.331 178.750 176.300 0.198 0.000 0.980 33 D CA 0.720 54.783 54.000 0.105 0.000 0.842 33 D CB -0.184 40.718 40.800 0.170 0.000 0.948 33 D HN 0.226 nan 8.370 nan 0.000 0.472 34 L N 0.354 121.711 121.223 0.223 0.000 2.027 34 L HA -0.105 4.237 4.340 0.002 0.000 0.206 34 L C 2.571 179.535 176.870 0.157 0.000 1.074 34 L CA 0.739 55.754 54.840 0.291 0.000 0.745 34 L CB -0.204 41.974 42.059 0.199 0.000 0.898 34 L HN -0.012 nan 8.230 nan 0.000 0.433 35 I N -0.501 120.117 120.570 0.080 0.000 2.315 35 I HA -0.289 3.882 4.170 0.002 0.000 0.248 35 I C 2.263 178.379 176.117 -0.002 0.000 1.117 35 I CA 1.260 62.584 61.300 0.040 0.000 1.404 35 I CB 0.022 38.028 38.000 0.011 0.000 1.071 35 I HN 0.242 nan 8.210 nan 0.000 0.419 36 L N -0.391 120.811 121.223 -0.034 0.000 2.162 36 L HA -0.089 4.252 4.340 0.002 0.000 0.205 36 L C 1.542 178.313 176.870 -0.166 0.000 1.086 36 L CA 0.983 55.774 54.840 -0.081 0.000 0.778 36 L CB -0.237 41.774 42.059 -0.079 0.000 0.928 36 L HN 0.215 nan 8.230 nan 0.000 0.446 37 D N -1.739 118.487 120.400 -0.290 0.000 2.455 37 D HA 0.088 4.730 4.640 0.002 0.000 0.228 37 D C 1.606 177.396 176.300 -0.850 0.000 1.070 37 D CA 0.651 54.251 54.000 -0.667 0.000 0.881 37 D CB 0.637 40.817 40.800 -1.034 0.000 1.087 37 D HN 0.214 nan 8.370 nan 0.000 0.498 38 F N 0.611 120.568 119.950 0.012 0.000 2.619 38 F HA 0.303 4.831 4.527 0.003 0.000 0.281 38 F C 1.179 177.002 175.800 0.039 0.000 1.065 38 F CA -0.253 57.758 58.000 0.018 0.000 1.304 38 F CB 1.014 40.025 39.000 0.018 0.000 1.059 38 F HN -0.201 nan 8.300 nan 0.000 0.648 39 I N -3.263 117.415 120.570 0.180 0.000 3.239 39 I HA 0.637 4.808 4.170 0.002 0.000 0.314 39 I C -0.584 175.593 176.117 0.101 0.000 1.126 39 I CA -0.974 60.419 61.300 0.155 0.000 0.973 39 I CB 2.094 40.208 38.000 0.189 0.000 1.252 39 I HN -0.288 nan 8.210 nan 0.000 0.463 40 S N 2.763 118.528 115.700 0.107 0.000 2.577 40 S HA 0.439 4.910 4.470 0.002 0.000 0.294 40 S C -0.796 173.870 174.600 0.111 0.000 1.161 40 S CA -0.558 57.693 58.200 0.085 0.000 1.143 40 S CB 0.350 63.592 63.200 0.070 0.000 0.991 40 S HN 0.523 nan 8.310 nan 0.000 0.475 41 L N 5.150 126.440 121.223 0.111 0.000 2.363 41 L HA 0.464 4.806 4.340 0.002 0.000 0.286 41 L C 0.328 177.278 176.870 0.134 0.000 1.106 41 L CA 0.601 55.528 54.840 0.145 0.000 0.859 41 L CB 0.381 42.516 42.059 0.128 0.000 1.223 41 L HN 0.523 nan 8.230 nan 0.000 0.446 42 D N 3.815 124.308 120.400 0.155 0.000 2.367 42 D HA 0.046 4.687 4.640 0.002 0.000 0.207 42 D C -0.845 175.593 176.300 0.231 0.000 1.034 42 D CA 0.812 54.896 54.000 0.141 0.000 0.861 42 D CB 0.251 41.105 40.800 0.090 0.000 0.943 42 D HN 0.501 nan 8.370 nan 0.000 0.515 43 Y N 0.343 120.694 120.300 0.086 0.000 2.390 43 Y HA 0.353 4.905 4.550 0.002 0.000 0.324 43 Y C -1.812 174.178 175.900 0.149 0.000 1.151 43 Y CA -0.812 57.346 58.100 0.096 0.000 1.053 43 Y CB 1.202 39.691 38.460 0.048 0.000 1.277 43 Y HN -0.124 nan 8.280 nan 0.000 0.432 44 H N 5.564 124.448 119.070 -0.310 0.000 3.267 44 H HA 0.216 4.774 4.556 0.002 0.000 0.319 44 H C -0.209 174.948 175.328 -0.286 0.000 1.191 44 H CA -0.321 55.570 56.048 -0.262 0.000 1.562 44 H CB 0.416 30.040 29.762 -0.230 0.000 2.076 44 H HN 1.113 nan 8.280 nan 0.000 0.429 45 H N 2.022 120.934 119.070 -0.263 0.000 2.390 45 H HA -0.119 4.438 4.556 0.002 0.000 0.298 45 H C 1.075 176.393 175.328 -0.016 0.000 1.106 45 H CA 1.908 57.853 56.048 -0.172 0.000 1.297 45 H CB 0.648 30.337 29.762 -0.121 0.000 1.375 45 H HN 0.451 nan 8.280 nan 0.000 0.509 46 T N 0.374 115.101 114.554 0.288 0.000 2.915 46 T HA -0.055 4.297 4.350 0.002 0.000 0.269 46 T C 1.906 176.556 174.700 -0.083 0.000 1.071 46 T CA 0.862 62.989 62.100 0.044 0.000 1.132 46 T CB 0.100 68.934 68.868 -0.057 0.000 0.878 46 T HN 0.260 nan 8.240 nan 0.000 0.479 47 L N -0.510 120.639 121.223 -0.123 0.000 2.749 47 L HA 0.313 4.654 4.340 0.002 0.000 0.242 47 L C 0.710 177.527 176.870 -0.089 0.000 1.103 47 L CA -0.261 54.486 54.840 -0.156 0.000 0.906 47 L CB 0.088 41.990 42.059 -0.262 0.000 1.228 47 L HN 0.048 nan 8.230 nan 0.000 0.517 48 Q N 1.132 120.893 119.800 -0.065 0.000 2.269 48 Q HA 0.019 4.360 4.340 0.002 0.000 0.300 48 Q C 1.099 177.073 176.000 -0.043 0.000 1.070 48 Q CA 0.761 56.532 55.803 -0.052 0.000 0.957 48 Q CB 1.427 30.117 28.738 -0.080 0.000 1.131 48 Q HN 0.308 nan 8.270 nan 0.000 0.377 49 A N 4.125 126.928 122.820 -0.028 0.000 1.865 49 A HA 0.030 4.351 4.320 0.002 0.000 0.217 49 A C 0.914 178.486 177.584 -0.020 0.000 1.191 49 A CA 1.446 53.469 52.037 -0.023 0.000 0.623 49 A CB -0.772 18.219 19.000 -0.015 0.000 0.826 49 A HN 0.830 nan 8.150 nan 0.000 0.444 50 A N -0.829 121.986 122.820 -0.010 0.000 2.322 50 A HA 0.602 4.923 4.320 0.002 0.000 0.269 50 A C 0.407 177.982 177.584 -0.015 0.000 1.094 50 A CA 0.044 52.080 52.037 -0.003 0.000 0.807 50 A CB 0.479 19.489 19.000 0.017 0.000 1.047 50 A HN 0.344 nan 8.150 nan 0.000 0.487 51 S N -0.802 114.889 115.700 -0.014 0.000 2.766 51 S HA 0.801 5.273 4.470 0.002 0.000 0.307 51 S C 0.886 175.485 174.600 -0.002 0.000 1.121 51 S CA 0.327 58.511 58.200 -0.028 0.000 0.980 51 S CB 1.298 64.480 63.200 -0.031 0.000 1.159 51 S HN 2.307 nan 8.310 nan 0.000 0.546 52 G N 1.744 110.541 108.800 -0.005 0.000 2.582 52 G HA2 -0.315 3.646 3.960 0.002 0.000 0.288 52 G HA3 -0.315 3.646 3.960 0.002 0.000 0.288 52 G C 0.429 175.360 174.900 0.051 0.000 1.247 52 G CA 0.978 46.091 45.100 0.022 0.000 0.972 52 G HN 0.731 nan 8.290 nan 0.000 0.557 53 E N 0.419 120.647 120.200 0.047 0.000 2.153 53 E HA 0.222 4.573 4.350 0.002 0.000 0.194 53 E C 2.786 179.419 176.600 0.054 0.000 0.988 53 E CA 2.337 58.769 56.400 0.054 0.000 0.811 53 E CB -0.692 29.033 29.700 0.042 0.000 0.746 53 E HN 1.169 nan 8.360 nan 0.000 0.466 54 A N 1.326 124.174 122.820 0.046 0.000 1.933 54 A HA -0.002 4.320 4.320 0.002 0.000 0.218 54 A C 2.416 180.045 177.584 0.075 0.000 1.175 54 A CA 1.837 53.902 52.037 0.046 0.000 0.628 54 A CB -0.837 18.182 19.000 0.032 0.000 0.814 54 A HN 0.331 nan 8.150 nan 0.000 0.444 55 A N -0.365 122.511 122.820 0.094 0.000 1.873 55 A HA -0.100 4.221 4.320 0.002 0.000 0.215 55 A C 1.927 179.684 177.584 0.290 0.000 1.186 55 A CA 1.587 53.728 52.037 0.173 0.000 0.616 55 A CB -0.439 18.632 19.000 0.119 0.000 0.823 55 A HN 0.407 nan 8.150 nan 0.000 0.442 56 E N 0.234 120.562 120.200 0.214 0.000 2.085 56 E HA -0.180 4.172 4.350 0.002 0.000 0.194 56 E C 2.272 178.891 176.600 0.033 0.000 0.994 56 E CA 1.345 57.819 56.400 0.124 0.000 0.801 56 E CB -0.744 29.010 29.700 0.089 0.000 0.743 56 E HN 0.574 nan 8.360 nan 0.000 0.453 57 A N 1.263 124.111 122.820 0.046 0.000 1.972 57 A HA -0.077 4.245 4.320 0.002 0.000 0.219 57 A C 2.382 179.973 177.584 0.013 0.000 1.169 57 A CA 1.950 53.997 52.037 0.017 0.000 0.635 57 A CB -0.441 18.573 19.000 0.024 0.000 0.810 57 A HN 0.267 nan 8.150 nan 0.000 0.446 58 A N -0.191 122.665 122.820 0.060 0.000 1.929 58 A HA -0.098 4.224 4.320 0.002 0.000 0.216 58 A C 2.223 179.812 177.584 0.009 0.000 1.176 58 A CA 1.526 53.602 52.037 0.065 0.000 0.628 58 A CB -0.454 18.627 19.000 0.135 0.000 0.816 58 A HN 0.583 nan 8.150 nan 0.000 0.444 59 R N -0.072 120.390 120.500 -0.064 0.000 2.073 59 R HA -0.062 4.280 4.340 0.002 0.000 0.234 59 R C 1.856 178.009 176.300 -0.246 0.000 1.134 59 R CA 1.637 57.553 56.100 -0.306 0.000 0.952 59 R CB -0.447 29.331 30.300 -0.869 0.000 0.850 59 R HN 0.488 nan 8.270 nan 0.000 0.433 60 L N 0.567 121.684 121.223 -0.177 0.000 2.083 60 L HA -0.162 4.179 4.340 0.002 0.000 0.209 60 L C 2.898 179.704 176.870 -0.108 0.000 1.083 60 L CA 1.509 56.267 54.840 -0.137 0.000 0.752 60 L CB -0.555 41.450 42.059 -0.091 0.000 0.899 60 L HN 0.418 nan 8.230 nan 0.000 0.433 61 Q N 0.205 119.958 119.800 -0.078 0.000 2.123 61 Q HA -0.186 4.155 4.340 0.002 0.000 0.199 61 Q C 2.335 178.291 176.000 -0.075 0.000 0.966 61 Q CA 1.428 57.198 55.803 -0.055 0.000 0.845 61 Q CB -0.006 28.717 28.738 -0.026 0.000 0.907 61 Q HN 0.501 nan 8.270 nan 0.000 0.439 62 A N 0.881 123.638 122.820 -0.105 0.000 1.883 62 A HA -0.232 4.089 4.320 0.002 0.000 0.217 62 A C 2.055 179.480 177.584 -0.266 0.000 1.186 62 A CA 1.849 53.796 52.037 -0.150 0.000 0.624 62 A CB -0.592 18.313 19.000 -0.159 0.000 0.822 62 A HN 0.473 nan 8.150 nan 0.000 0.444 63 M N -1.098 118.282 119.600 -0.367 0.000 2.159 63 M HA -0.143 4.338 4.480 0.002 0.000 0.263 63 M C 1.929 178.184 176.300 -0.076 0.000 1.063 63 M CA 1.928 56.975 55.300 -0.421 0.000 1.110 63 M CB -0.412 32.012 32.600 -0.293 0.000 1.374 63 M HN 0.525 nan 8.290 nan 0.000 0.411 64 D N 0.458 120.819 120.400 -0.065 0.000 2.097 64 D HA -0.154 4.487 4.640 0.002 0.000 0.197 64 D C 1.651 177.949 176.300 -0.003 0.000 0.984 64 D CA 1.325 55.311 54.000 -0.024 0.000 0.826 64 D CB 0.124 40.906 40.800 -0.030 0.000 0.973 64 D HN 0.370 nan 8.370 nan 0.000 0.460 65 E N -0.943 119.255 120.200 -0.003 0.000 2.371 65 E HA 0.044 4.396 4.350 0.002 0.000 0.194 65 E C 0.428 177.059 176.600 0.051 0.000 1.012 65 E CA 0.256 56.665 56.400 0.016 0.000 0.860 65 E CB 0.198 29.902 29.700 0.008 0.000 0.811 65 E HN 0.284 nan 8.360 nan 0.000 0.502 66 N N 1.183 119.944 118.700 0.101 0.000 2.365 66 N HA 0.030 4.772 4.740 0.002 0.000 0.257 66 N C -0.386 175.296 175.510 0.287 0.000 1.287 66 N CA -0.107 53.054 53.050 0.185 0.000 0.882 66 N CB 0.714 39.340 38.487 0.231 0.000 1.250 66 N HN 0.035 nan 8.380 nan 0.000 0.507 67 R N 0.593 121.211 120.500 0.197 0.000 2.537 67 R HA 0.055 4.396 4.340 0.002 0.000 0.281 67 R C 0.997 177.342 176.300 0.075 0.000 0.988 67 R CA 1.693 57.895 56.100 0.169 0.000 1.077 67 R CB -0.024 30.270 30.300 -0.010 0.000 0.932 67 R HN 0.394 nan 8.270 nan 0.000 0.409 68 G N 2.938 111.746 108.800 0.014 0.000 2.234 68 G HA2 -0.255 3.706 3.960 0.002 0.000 0.260 68 G HA3 -0.255 3.706 3.960 0.002 0.000 0.260 68 G C 0.586 175.440 174.900 -0.077 0.000 0.987 68 G CA 0.435 45.513 45.100 -0.036 0.000 0.625 68 G HN 0.619 nan 8.290 nan 0.000 0.532 69 Q N -1.132 118.636 119.800 -0.053 0.000 2.288 69 Q HA 0.226 4.567 4.340 0.002 0.000 0.256 69 Q C 0.936 176.967 176.000 0.052 0.000 0.835 69 Q CA 0.501 56.318 55.803 0.023 0.000 0.958 69 Q CB 0.447 29.235 28.738 0.083 0.000 1.125 69 Q HN 0.831 nan 8.270 nan 0.000 0.513 70 Y N -0.359 119.989 120.300 0.079 0.000 2.301 70 Y HA 0.511 5.062 4.550 0.002 0.000 0.328 70 Y C 0.097 176.043 175.900 0.077 0.000 1.242 70 Y CA -1.032 57.117 58.100 0.082 0.000 1.323 70 Y CB 0.661 39.158 38.460 0.062 0.000 1.266 70 Y HN -0.135 nan 8.280 nan 0.000 0.527 71 L N 3.715 125.082 121.223 0.241 0.000 2.307 71 L HA 0.540 4.882 4.340 0.002 0.000 0.282 71 L C -1.099 175.868 176.870 0.162 0.000 1.051 71 L CA -0.990 53.917 54.840 0.112 0.000 0.804 71 L CB 1.475 43.596 42.059 0.104 0.000 1.197 71 L HN 0.672 nan 8.230 nan 0.000 0.431 72 V N 6.055 126.002 119.914 0.055 0.000 2.398 72 V HA 0.421 4.542 4.120 0.002 0.000 0.286 72 V C 0.210 176.223 176.094 -0.134 0.000 1.026 72 V CA -0.476 61.839 62.300 0.024 0.000 0.868 72 V CB 1.836 33.685 31.823 0.042 0.000 0.982 72 V HN 0.541 nan 8.190 nan 0.000 0.443 73 I N 4.981 125.403 120.570 -0.248 0.000 2.377 73 I HA 0.521 4.692 4.170 0.002 0.000 0.293 73 I C -0.625 175.055 176.117 -0.728 0.000 0.987 73 I CA -0.744 60.235 61.300 -0.534 0.000 1.185 73 I CB 1.974 39.512 38.000 -0.770 0.000 1.341 73 I HN 0.262 nan 8.210 nan 0.000 0.455 74 V N 4.518 124.084 119.914 -0.580 0.000 2.495 74 V HA 0.374 4.496 4.120 0.002 0.000 0.298 74 V C -0.679 175.153 176.094 -0.437 0.000 1.031 74 V CA -0.544 61.467 62.300 -0.481 0.000 0.871 74 V CB 2.080 33.798 31.823 -0.176 0.000 0.988 74 V HN 0.619 nan 8.190 nan 0.000 0.432 75 D N 2.662 122.839 120.400 -0.373 0.000 2.375 75 D HA 0.670 5.311 4.640 0.002 0.000 0.247 75 D C 0.121 176.434 176.300 0.021 0.000 1.061 75 D CA 1.074 55.009 54.000 -0.108 0.000 0.834 75 D CB 1.769 42.640 40.800 0.118 0.000 1.247 75 D HN 1.057 nan 8.370 nan 0.000 0.489 76 G N 2.011 110.865 108.800 0.090 0.000 2.690 76 G HA2 0.068 4.030 3.960 0.002 0.000 0.686 76 G HA3 0.068 4.030 3.960 0.002 0.000 0.686 76 G C -0.073 174.930 174.900 0.173 0.000 1.277 76 G CA -0.301 44.891 45.100 0.152 0.000 0.799 76 G HN 0.838 nan 8.290 nan 0.000 0.613 77 S N -0.681 115.108 115.700 0.147 0.000 2.624 77 S HA 0.788 5.259 4.470 0.002 0.000 0.263 77 S C 0.124 174.791 174.600 0.111 0.000 1.287 77 S CA -0.243 58.027 58.200 0.117 0.000 0.990 77 S CB 1.488 64.738 63.200 0.083 0.000 0.950 77 S HN 1.154 nan 8.310 nan 0.000 0.561 78 I N 1.212 121.811 120.570 0.048 0.000 2.498 78 I HA 0.431 4.603 4.170 0.002 0.000 0.290 78 I C -2.689 173.431 176.117 0.005 0.000 1.032 78 I CA -2.432 58.842 61.300 -0.043 0.000 1.073 78 I CB 2.026 39.958 38.000 -0.114 0.000 1.251 78 I HN 0.423 nan 8.210 nan 0.000 0.426 79 P HA 0.161 nan 4.420 nan 0.000 0.271 79 P C 0.297 177.611 177.300 0.023 0.000 1.226 79 P CA -0.139 62.999 63.100 0.065 0.000 0.765 79 P CB 0.564 32.373 31.700 0.181 0.000 0.835 80 G N 5.034 113.822 108.800 -0.021 0.000 2.684 80 G HA2 0.141 4.102 3.960 0.002 0.000 0.255 80 G HA3 0.141 4.102 3.960 0.002 0.000 0.255 80 G C -1.403 173.310 174.900 -0.311 0.000 1.219 80 G CA -1.026 43.987 45.100 -0.145 0.000 0.901 80 G HN 0.319 nan 8.290 nan 0.000 0.548 81 P HA -0.014 nan 4.420 nan 0.000 0.226 81 P C 0.519 177.641 177.300 -0.296 0.000 1.153 81 P CA 0.852 63.533 63.100 -0.698 0.000 0.777 81 P CB 0.349 31.459 31.700 -0.984 0.000 0.794 82 D N -0.110 120.171 120.400 -0.199 0.000 2.347 82 D HA 0.083 4.725 4.640 0.002 0.000 0.213 82 D C 1.127 177.396 176.300 -0.052 0.000 0.985 82 D CA 0.329 54.268 54.000 -0.102 0.000 0.879 82 D CB 0.166 40.924 40.800 -0.069 0.000 0.919 82 D HN 0.169 nan 8.370 nan 0.000 0.526 83 A N 0.835 123.638 122.820 -0.028 0.000 2.271 83 A HA 0.243 4.565 4.320 0.002 0.000 0.288 83 A C 0.261 177.814 177.584 -0.052 0.000 1.094 83 A CA -0.487 51.598 52.037 0.080 0.000 0.828 83 A CB 0.250 19.391 19.000 0.235 0.000 1.091 83 A HN 0.036 nan 8.150 nan 0.000 0.493 84 N N 1.072 119.614 118.700 -0.263 0.000 2.411 84 N HA 0.111 4.852 4.740 0.002 0.000 0.265 84 N C -1.633 173.645 175.510 -0.387 0.000 1.266 84 N CA -1.031 51.697 53.050 -0.536 0.000 0.889 84 N CB 0.724 38.536 38.487 -1.125 0.000 1.069 84 N HN 0.285 nan 8.380 nan 0.000 0.476 85 P HA -0.078 nan 4.420 nan 0.000 0.221 85 P C 0.964 178.212 177.300 -0.086 0.000 1.145 85 P CA 0.857 63.905 63.100 -0.086 0.000 0.795 85 P CB 0.086 31.755 31.700 -0.053 0.000 0.775 86 G N -1.694 106.994 108.800 -0.186 0.000 2.650 86 G HA2 -0.146 3.815 3.960 0.002 0.000 0.214 86 G HA3 -0.146 3.815 3.960 0.002 0.000 0.214 86 G C 1.265 176.141 174.900 -0.039 0.000 1.136 86 G CA -0.205 44.820 45.100 -0.125 0.000 0.789 86 G HN 0.209 nan 8.290 nan 0.000 0.536 87 F N 0.574 120.529 119.950 0.009 0.000 2.161 87 F HA 0.032 4.561 4.527 0.002 0.000 0.300 87 F C 1.539 177.356 175.800 0.029 0.000 1.089 87 F CA 0.865 58.873 58.000 0.012 0.000 1.282 87 F CB 0.254 39.255 39.000 0.002 0.000 1.010 87 F HN 0.148 nan 8.300 nan 0.000 0.485 88 S N -0.512 115.314 115.700 0.211 0.000 2.689 88 S HA 0.395 4.867 4.470 0.002 0.000 0.274 88 S C -0.589 174.096 174.600 0.140 0.000 1.176 88 S CA -0.629 57.671 58.200 0.167 0.000 1.014 88 S CB 0.885 64.180 63.200 0.158 0.000 1.071 88 S HN 0.190 nan 8.310 nan 0.000 0.478 89 T N 0.577 115.221 114.554 0.149 0.000 2.883 89 T HA 0.847 5.199 4.350 0.002 0.000 0.296 89 T C -1.139 173.680 174.700 0.198 0.000 1.117 89 T CA -0.750 61.441 62.100 0.152 0.000 1.006 89 T CB 1.546 70.473 68.868 0.099 0.000 1.191 89 T HN 0.475 nan 8.240 nan 0.000 0.508 90 V N 1.188 121.243 119.914 0.234 0.000 2.638 90 V HA 0.719 4.840 4.120 0.002 0.000 0.306 90 V C 0.773 177.009 176.094 0.237 0.000 1.052 90 V CA -0.291 62.164 62.300 0.259 0.000 0.885 90 V CB 0.975 33.020 31.823 0.371 0.000 0.999 90 V HN 1.860 nan 8.190 nan 0.000 0.424 91 A N 3.533 126.461 122.820 0.180 0.000 2.799 91 A HA 0.010 4.332 4.320 0.002 0.000 0.287 91 A C 1.780 179.448 177.584 0.139 0.000 1.484 91 A CA 1.559 53.696 52.037 0.167 0.000 0.813 91 A CB -1.567 17.561 19.000 0.213 0.000 1.009 91 A HN 2.795 nan 8.150 nan 0.000 0.545 92 G N -2.651 106.187 108.800 0.063 0.000 2.162 92 G HA2 -0.283 3.679 3.960 0.002 0.000 0.260 92 G HA3 -0.283 3.679 3.960 0.002 0.000 0.260 92 G C -0.017 174.759 174.900 -0.207 0.000 0.976 92 G CA 0.812 45.869 45.100 -0.071 0.000 0.655 92 G HN 1.559 nan 8.290 nan 0.000 0.533 93 H N 0.415 119.522 119.070 0.062 0.000 2.529 93 H HA 0.579 5.136 4.556 0.002 0.000 0.348 93 H C 0.710 176.077 175.328 0.065 0.000 1.152 93 H CA 0.086 56.167 56.048 0.056 0.000 1.202 93 H CB 1.771 31.567 29.762 0.057 0.000 1.562 93 H HN 0.419 nan 8.280 nan 0.000 0.515 94 S N 0.990 116.789 115.700 0.166 0.000 2.585 94 S HA 0.034 4.506 4.470 0.002 0.000 0.273 94 S C 0.949 175.591 174.600 0.070 0.000 1.339 94 S CA -0.543 57.722 58.200 0.108 0.000 1.028 94 S CB 0.855 64.113 63.200 0.096 0.000 0.906 94 S HN 0.675 nan 8.310 nan 0.000 0.528 95 N N 0.133 118.820 118.700 -0.022 0.000 2.149 95 N HA -0.183 4.559 4.740 0.002 0.000 0.188 95 N C 1.412 176.671 175.510 -0.418 0.000 1.019 95 N CA 1.603 54.447 53.050 -0.344 0.000 0.857 95 N CB -0.384 37.738 38.487 -0.608 0.000 0.997 95 N HN 0.769 nan 8.380 nan 0.000 0.426 96 Y N 1.630 121.765 120.300 -0.276 0.000 2.181 96 Y HA -0.192 4.359 4.550 0.002 0.000 0.288 96 Y C 2.735 178.566 175.900 -0.115 0.000 1.146 96 Y CA 1.409 59.389 58.100 -0.201 0.000 1.164 96 Y CB -0.678 37.716 38.460 -0.110 0.000 0.982 96 Y HN -0.076 nan 8.280 nan 0.000 0.515 97 S N -0.087 115.552 115.700 -0.101 0.000 2.370 97 S HA -0.192 4.279 4.470 0.002 0.000 0.226 97 S C 1.994 176.500 174.600 -0.156 0.000 1.033 97 S CA 1.847 59.975 58.200 -0.120 0.000 1.011 97 S CB -0.625 62.618 63.200 0.071 0.000 0.852 97 S HN 0.523 nan 8.310 nan 0.000 0.457 98 I N 0.966 121.486 120.570 -0.082 0.000 2.286 98 I HA -0.104 4.067 4.170 0.002 0.000 0.245 98 I C 2.309 178.441 176.117 0.024 0.000 1.104 98 I CA 0.756 62.057 61.300 0.001 0.000 1.397 98 I CB -0.388 37.720 38.000 0.180 0.000 1.072 98 I HN 0.317 nan 8.210 nan 0.000 0.417 99 L N 0.387 121.595 121.223 -0.026 0.000 1.990 99 L HA -0.251 4.090 4.340 0.002 0.000 0.213 99 L C 2.418 179.213 176.870 -0.126 0.000 1.072 99 L CA 2.095 56.934 54.840 -0.002 0.000 0.755 99 L CB -0.423 41.542 42.059 -0.157 0.000 0.889 99 L HN 0.130 nan 8.230 nan 0.000 0.432 100 M N -0.547 118.864 119.600 -0.315 0.000 2.175 100 M HA -0.156 4.325 4.480 0.002 0.000 0.264 100 M C 2.243 178.439 176.300 -0.174 0.000 1.063 100 M CA 1.828 56.949 55.300 -0.298 0.000 1.119 100 M CB -1.457 30.862 32.600 -0.469 0.000 1.377 100 M HN 0.566 nan 8.290 nan 0.000 0.415 101 E N -0.337 119.775 120.200 -0.146 0.000 2.152 101 E HA -0.132 4.220 4.350 0.002 0.000 0.192 101 E C 1.420 177.999 176.600 -0.036 0.000 0.983 101 E CA 1.572 57.919 56.400 -0.089 0.000 0.818 101 E CB 0.111 29.757 29.700 -0.090 0.000 0.758 101 E HN 0.408 nan 8.360 nan 0.000 0.467 102 T N 0.975 115.518 114.554 -0.018 0.000 2.896 102 T HA -0.063 4.288 4.350 0.002 0.000 0.263 102 T C 1.929 176.713 174.700 0.140 0.000 1.050 102 T CA 1.200 63.328 62.100 0.046 0.000 1.140 102 T CB 0.092 68.967 68.868 0.012 0.000 0.877 102 T HN 0.301 nan 8.240 nan 0.000 0.457 103 V N 0.411 120.348 119.914 0.039 0.000 3.041 103 V HA 0.074 4.195 4.120 0.002 0.000 0.260 103 V C 2.150 178.199 176.094 -0.074 0.000 1.105 103 V CA 1.358 63.659 62.300 0.002 0.000 1.125 103 V CB -0.689 31.112 31.823 -0.037 0.000 0.730 103 V HN 0.417 nan 8.190 nan 0.000 0.479 104 E N 0.297 120.424 120.200 -0.123 0.000 2.097 104 E HA -0.271 4.080 4.350 0.002 0.000 0.196 104 E C 1.502 177.822 176.600 -0.467 0.000 1.000 104 E CA 1.840 58.051 56.400 -0.315 0.000 0.804 104 E CB -0.101 29.342 29.700 -0.428 0.000 0.740 104 E HN 0.828 nan 8.360 nan 0.000 0.454 105 H N -1.234 117.837 119.070 0.002 0.000 2.486 105 H HA 0.373 4.931 4.556 0.002 0.000 0.284 105 H C -0.233 174.833 175.328 -0.437 0.000 1.103 105 H CA 0.281 56.279 56.048 -0.082 0.000 1.089 105 H CB 0.318 30.121 29.762 0.068 0.000 1.603 105 H HN 0.103 nan 8.280 nan 0.000 0.557 106 A N 0.635 123.163 122.820 -0.487 0.000 2.445 106 A HA 0.431 4.753 4.320 0.002 0.000 0.242 106 A C 1.625 178.967 177.584 -0.404 0.000 1.075 106 A CA 0.437 51.990 52.037 -0.807 0.000 0.777 106 A CB 0.392 19.162 19.000 -0.384 0.000 1.013 106 A HN 0.410 nan 8.150 nan 0.000 0.493 107 A N 1.501 124.125 122.820 -0.327 0.000 1.902 107 A HA 0.404 4.726 4.320 0.002 0.000 0.217 107 A C 1.220 178.755 177.584 -0.082 0.000 1.181 107 A CA 2.083 54.053 52.037 -0.112 0.000 0.623 107 A CB -0.444 18.567 19.000 0.019 0.000 0.818 107 A HN 2.380 nan 8.150 nan 0.000 0.443 108 A N -2.701 120.047 122.820 -0.120 0.000 2.586 108 A HA 0.587 4.908 4.320 0.002 0.000 0.290 108 A C -1.401 176.091 177.584 -0.154 0.000 1.086 108 A CA -0.240 51.717 52.037 -0.134 0.000 0.665 108 A CB 0.817 19.709 19.000 -0.180 0.000 1.279 108 A HN 0.626 nan 8.150 nan 0.000 0.423 109 V N 0.998 120.822 119.914 -0.150 0.000 2.638 109 V HA 0.510 4.631 4.120 0.002 0.000 0.306 109 V C -0.722 175.269 176.094 -0.172 0.000 1.052 109 V CA -0.201 62.013 62.300 -0.143 0.000 0.885 109 V CB 1.606 33.367 31.823 -0.103 0.000 0.999 109 V HN 0.691 nan 8.190 nan 0.000 0.424 110 I N 3.581 124.030 120.570 -0.202 0.000 2.362 110 I HA 0.637 4.809 4.170 0.002 0.000 0.289 110 I C 0.474 176.452 176.117 -0.232 0.000 0.994 110 I CA -0.575 60.600 61.300 -0.209 0.000 1.158 110 I CB 1.820 39.690 38.000 -0.217 0.000 1.315 110 I HN 0.713 nan 8.210 nan 0.000 0.451 111 A N 6.894 129.592 122.820 -0.204 0.000 2.316 111 A HA 0.460 4.781 4.320 0.002 0.000 0.311 111 A C -0.422 177.033 177.584 -0.215 0.000 1.339 111 A CA -0.352 51.558 52.037 -0.211 0.000 0.960 111 A CB 0.663 19.545 19.000 -0.196 0.000 1.152 111 A HN 0.527 nan 8.150 nan 0.000 0.547 112 V N 3.886 123.668 119.914 -0.219 0.000 2.439 112 V HA 0.742 4.864 4.120 0.002 0.000 0.282 112 V C 0.513 176.569 176.094 -0.063 0.000 1.039 112 V CA 1.259 63.477 62.300 -0.137 0.000 0.913 112 V CB 0.594 32.326 31.823 -0.152 0.000 0.983 112 V HN 2.321 nan 8.190 nan 0.000 0.460 113 G N 4.249 113.038 108.800 -0.018 0.000 2.719 113 G HA2 -0.174 3.788 3.960 0.002 0.000 0.686 113 G HA3 -0.174 3.788 3.960 0.002 0.000 0.686 113 G C 0.189 175.092 174.900 0.004 0.000 1.201 113 G CA -0.169 44.964 45.100 0.054 0.000 0.768 113 G HN 1.053 nan 8.290 nan 0.000 0.629 114 T N 0.539 115.157 114.554 0.107 0.000 2.833 114 T HA -0.186 4.166 4.350 0.002 0.000 0.269 114 T C 2.587 177.399 174.700 0.186 0.000 1.054 114 T CA 2.281 64.480 62.100 0.164 0.000 1.135 114 T CB -0.308 68.798 68.868 0.397 0.000 0.869 114 T HN 0.752 nan 8.240 nan 0.000 0.466 115 C N 1.633 121.056 119.300 0.205 0.000 2.462 115 C HA 0.098 4.559 4.460 0.002 0.000 0.278 115 C C 3.233 178.278 174.990 0.092 0.000 1.253 115 C CA 0.346 59.472 59.018 0.179 0.000 1.713 115 C CB -1.432 26.414 27.740 0.176 0.000 2.049 115 C HN 0.650 nan 8.230 nan 0.000 0.477 116 A N 0.608 123.449 122.820 0.036 0.000 1.898 116 A HA 0.097 4.418 4.320 0.002 0.000 0.216 116 A C 2.360 179.882 177.584 -0.102 0.000 1.181 116 A CA 2.101 54.131 52.037 -0.012 0.000 0.620 116 A CB -0.949 18.020 19.000 -0.051 0.000 0.819 116 A HN 0.576 nan 8.150 nan 0.000 0.442 117 A N -1.856 120.808 122.820 -0.260 0.000 1.898 117 A HA 0.162 4.484 4.320 0.002 0.000 0.216 117 A C 1.458 178.730 177.584 -0.520 0.000 1.181 117 A CA 1.675 53.355 52.037 -0.595 0.000 0.620 117 A CB -0.367 17.974 19.000 -1.100 0.000 0.819 117 A HN 0.535 nan 8.150 nan 0.000 0.442 118 F N -3.237 116.732 119.950 0.031 0.000 2.915 118 F HA 0.431 4.959 4.527 0.002 0.000 0.347 118 F C 1.631 177.467 175.800 0.060 0.000 1.104 118 F CA 0.025 58.040 58.000 0.025 0.000 1.126 118 F CB 0.532 39.530 39.000 -0.004 0.000 1.145 118 F HN 0.395 nan 8.300 nan 0.000 0.541 119 G N -0.111 108.818 108.800 0.215 0.000 2.424 119 G HA2 0.066 4.028 3.960 0.002 0.000 0.207 119 G HA3 0.066 4.028 3.960 0.002 0.000 0.207 119 G C 1.118 176.133 174.900 0.191 0.000 1.061 119 G CA 0.150 45.350 45.100 0.167 0.000 0.657 119 G HN 1.039 nan 8.290 nan 0.000 0.508 120 G N 0.206 109.184 108.800 0.297 0.000 2.574 120 G HA2 -0.212 3.750 3.960 0.002 0.000 0.282 120 G HA3 -0.212 3.750 3.960 0.002 0.000 0.282 120 G C 1.165 176.231 174.900 0.277 0.000 1.257 120 G CA 0.846 46.195 45.100 0.415 0.000 0.956 120 G HN 1.429 nan 8.290 nan 0.000 0.560 121 L N 1.444 122.749 121.223 0.136 0.000 2.027 121 L HA 0.006 4.347 4.340 0.002 0.000 0.206 121 L C 0.303 177.000 176.870 -0.288 0.000 1.074 121 L CA 2.353 56.924 54.840 -0.448 0.000 0.745 121 L CB -1.122 40.631 42.059 -0.511 0.000 0.898 121 L HN 0.455 nan 8.230 nan 0.000 0.433 122 P HA -0.210 nan 4.420 nan 0.000 0.221 122 P C 1.193 178.432 177.300 -0.101 0.000 1.145 122 P CA 1.218 64.249 63.100 -0.115 0.000 0.795 122 P CB -0.072 31.597 31.700 -0.051 0.000 0.775 123 Q N -0.742 119.028 119.800 -0.050 0.000 2.392 123 Q HA 0.131 4.472 4.340 0.002 0.000 0.203 123 Q C 0.465 176.445 176.000 -0.034 0.000 0.917 123 Q CA -0.154 55.637 55.803 -0.021 0.000 0.939 123 Q CB -0.035 28.728 28.738 0.041 0.000 1.063 123 Q HN 0.079 nan 8.270 nan 0.000 0.516 124 A N 1.283 124.053 122.820 -0.083 0.000 2.466 124 A HA 0.159 4.480 4.320 0.002 0.000 0.238 124 A C -0.205 177.325 177.584 -0.090 0.000 1.074 124 A CA -0.187 51.801 52.037 -0.081 0.000 0.774 124 A CB 0.163 19.038 19.000 -0.209 0.000 1.015 124 A HN 0.372 nan 8.150 nan 0.000 0.498 125 R N 1.488 121.951 120.500 -0.061 0.000 2.523 125 R HA 0.089 4.431 4.340 0.002 0.000 0.281 125 R C -1.605 174.647 176.300 -0.081 0.000 0.969 125 R CA -0.019 56.044 56.100 -0.060 0.000 1.093 125 R CB 0.261 30.534 30.300 -0.045 0.000 0.917 125 R HN 0.603 nan 8.270 nan 0.000 0.408 126 P HA 0.061 nan 4.420 nan 0.000 0.266 126 P C -0.972 176.286 177.300 -0.071 0.000 1.561 126 P CA -0.203 62.860 63.100 -0.061 0.000 1.089 126 P CB 0.240 31.909 31.700 -0.053 0.000 1.534 127 N N 1.961 120.607 118.700 -0.090 0.000 2.641 127 N HA -0.118 4.623 4.740 0.002 0.000 0.267 127 N C -1.528 173.901 175.510 -0.135 0.000 1.087 127 N CA 0.282 53.271 53.050 -0.102 0.000 0.731 127 N CB -0.825 37.623 38.487 -0.065 0.000 0.886 127 N HN 0.160 nan 8.380 nan 0.000 0.547 128 P HA -0.056 nan 4.420 nan 0.000 0.225 128 P C 0.995 178.034 177.300 -0.436 0.000 1.148 128 P CA 1.572 64.536 63.100 -0.227 0.000 0.779 128 P CB -0.012 31.555 31.700 -0.223 0.000 0.780 129 T N -5.888 108.363 114.554 -0.504 0.000 3.129 129 T HA 0.407 4.759 4.350 0.002 0.000 0.267 129 T C 1.250 175.803 174.700 -0.244 0.000 1.018 129 T CA 0.199 61.790 62.100 -0.848 0.000 0.903 129 T CB -0.770 67.638 68.868 -0.767 0.000 1.067 129 T HN 0.176 nan 8.240 nan 0.000 0.549 130 G N 1.805 110.537 108.800 -0.112 0.000 2.356 130 G HA2 -0.035 3.926 3.960 0.002 0.000 0.296 130 G HA3 -0.035 3.926 3.960 0.002 0.000 0.296 130 G C 0.352 175.247 174.900 -0.007 0.000 1.022 130 G CA -0.078 45.015 45.100 -0.012 0.000 0.961 130 G HN 1.251 nan 8.290 nan 0.000 0.510 131 A N -0.429 122.371 122.820 -0.033 0.000 2.498 131 A HA 0.705 5.026 4.320 0.002 0.000 0.239 131 A C 0.650 178.244 177.584 0.018 0.000 1.068 131 A CA 0.729 52.762 52.037 -0.005 0.000 0.766 131 A CB 0.343 19.335 19.000 -0.014 0.000 1.003 131 A HN 0.700 nan 8.150 nan 0.000 0.497 132 M N 1.152 120.772 119.600 0.034 0.000 2.667 132 M HA 0.389 4.870 4.480 0.002 0.000 0.286 132 M C 0.289 176.629 176.300 0.066 0.000 1.270 132 M CA -0.605 54.724 55.300 0.049 0.000 0.826 132 M CB 2.457 35.081 32.600 0.040 0.000 1.743 132 M HN 0.858 nan 8.290 nan 0.000 0.460 133 S N -0.290 115.457 115.700 0.077 0.000 2.693 133 S HA 0.441 4.912 4.470 0.002 0.000 0.276 133 S C 0.740 175.374 174.600 0.057 0.000 1.192 133 S CA -0.906 57.337 58.200 0.072 0.000 0.994 133 S CB 1.241 64.499 63.200 0.098 0.000 1.012 133 S HN 0.477 nan 8.310 nan 0.000 0.550 134 V N 1.862 121.794 119.914 0.030 0.000 2.261 134 V HA -0.264 3.858 4.120 0.002 0.000 0.246 134 V C 2.669 178.776 176.094 0.023 0.000 1.047 134 V CA 2.594 64.907 62.300 0.022 0.000 1.015 134 V CB -1.248 30.565 31.823 -0.017 0.000 0.642 134 V HN 0.978 nan 8.190 nan 0.000 0.446 135 M N -0.385 119.228 119.600 0.021 0.000 2.213 135 M HA -0.151 4.331 4.480 0.002 0.000 0.263 135 M C 1.528 177.861 176.300 0.056 0.000 1.062 135 M CA 2.160 57.482 55.300 0.037 0.000 1.105 135 M CB -0.828 31.808 32.600 0.060 0.000 1.385 135 M HN 0.178 nan 8.290 nan 0.000 0.417 136 D N 1.242 121.684 120.400 0.070 0.000 2.178 136 D HA -0.023 4.618 4.640 0.002 0.000 0.202 136 D C 2.020 178.360 176.300 0.066 0.000 0.974 136 D CA 1.081 55.122 54.000 0.069 0.000 0.841 136 D CB 0.028 40.871 40.800 0.072 0.000 0.953 136 D HN 0.312 nan 8.370 nan 0.000 0.478 137 L N -0.160 121.108 121.223 0.076 0.000 2.463 137 L HA 0.149 4.490 4.340 0.002 0.000 0.219 137 L C 0.305 177.221 176.870 0.077 0.000 1.088 137 L CA 0.513 55.419 54.840 0.111 0.000 0.849 137 L CB 0.169 42.323 42.059 0.158 0.000 1.012 137 L HN -0.210 nan 8.230 nan 0.000 0.468 138 V N 0.253 120.191 119.914 0.039 0.000 2.349 138 V HA 0.341 4.462 4.120 0.002 0.000 0.284 138 V C 0.919 177.016 176.094 0.005 0.000 1.014 138 V CA -0.349 61.956 62.300 0.008 0.000 0.826 138 V CB 1.638 33.454 31.823 -0.012 0.000 1.009 138 V HN 0.191 nan 8.190 nan 0.000 0.431 139 R N 1.168 121.670 120.500 0.004 0.000 2.373 139 R HA 0.221 4.562 4.340 0.002 0.000 0.221 139 R C 0.142 176.437 176.300 -0.008 0.000 0.893 139 R CA 0.061 56.163 56.100 0.003 0.000 1.049 139 R CB 0.725 31.032 30.300 0.012 0.000 1.119 139 R HN 0.592 nan 8.270 nan 0.000 0.535 140 D N 0.841 121.230 120.400 -0.019 0.000 2.615 140 D HA 0.118 4.759 4.640 0.002 0.000 0.236 140 D C -0.550 175.730 176.300 -0.032 0.000 1.233 140 D CA 0.219 54.206 54.000 -0.023 0.000 0.829 140 D CB 0.767 41.555 40.800 -0.021 0.000 1.024 140 D HN -0.140 nan 8.370 nan 0.000 0.490 141 K N 0.931 121.311 120.400 -0.035 0.000 2.502 141 K HA 0.440 4.761 4.320 0.002 0.000 0.257 141 K C -2.786 173.790 176.600 -0.040 0.000 0.938 141 K CA -1.772 54.488 56.287 -0.046 0.000 0.819 141 K CB 2.178 34.642 32.500 -0.060 0.000 1.333 141 K HN -0.254 nan 8.250 nan 0.000 0.434 142 P HA 0.172 nan 4.420 nan 0.000 0.271 142 P C -1.197 176.064 177.300 -0.064 0.000 1.220 142 P CA -0.493 62.583 63.100 -0.042 0.000 0.768 142 P CB 0.776 32.456 31.700 -0.033 0.000 0.848 143 V N 5.364 125.243 119.914 -0.058 0.000 2.540 143 V HA 0.412 4.534 4.120 0.002 0.000 0.302 143 V C 0.102 176.148 176.094 -0.081 0.000 1.035 143 V CA -0.519 61.736 62.300 -0.075 0.000 0.873 143 V CB 1.784 33.572 31.823 -0.057 0.000 0.992 143 V HN 0.402 nan 8.190 nan 0.000 0.428 144 I N 4.526 125.030 120.570 -0.110 0.000 2.378 144 I HA 0.437 4.608 4.170 0.002 0.000 0.291 144 I C -0.345 175.691 176.117 -0.136 0.000 0.992 144 I CA -0.530 60.708 61.300 -0.104 0.000 1.154 144 I CB 1.677 39.611 38.000 -0.110 0.000 1.315 144 I HN 0.512 nan 8.210 nan 0.000 0.448 145 N N 5.779 124.387 118.700 -0.155 0.000 2.434 145 N HA 0.327 5.068 4.740 0.002 0.000 0.272 145 N C -0.729 174.610 175.510 -0.285 0.000 1.040 145 N CA -0.249 52.638 53.050 -0.271 0.000 0.956 145 N CB 2.307 40.578 38.487 -0.360 0.000 1.108 145 N HN 0.219 nan 8.380 nan 0.000 0.481 146 V N 5.036 124.800 119.914 -0.251 0.000 2.315 146 V HA 0.290 4.411 4.120 0.002 0.000 0.265 146 V C -1.993 174.028 176.094 -0.121 0.000 1.019 146 V CA -1.210 61.011 62.300 -0.131 0.000 0.824 146 V CB 1.121 32.951 31.823 0.012 0.000 1.072 146 V HN 0.535 nan 8.190 nan 0.000 0.448 147 P HA 0.721 nan 4.420 nan 0.000 0.306 147 P C 0.149 177.537 177.300 0.147 0.000 1.309 147 P CA -0.122 62.917 63.100 -0.102 0.000 0.759 147 P CB 1.807 33.418 31.700 -0.148 0.000 1.314 148 G N -2.158 106.730 108.800 0.147 0.000 2.525 148 G HA2 0.016 3.977 3.960 0.002 0.000 0.685 148 G HA3 0.016 3.977 3.960 0.002 0.000 0.685 148 G C -1.354 173.647 174.900 0.168 0.000 1.285 148 G CA -0.468 44.731 45.100 0.166 0.000 0.849 148 G HN 0.703 nan 8.290 nan 0.000 0.653 149 C N 4.078 123.473 119.300 0.159 0.000 3.445 149 C HA 0.706 5.167 4.460 0.002 0.000 0.213 149 C C -1.432 173.684 174.990 0.209 0.000 1.319 149 C CA -0.816 58.331 59.018 0.216 0.000 1.402 149 C CB -0.869 27.021 27.740 0.250 0.000 1.819 149 C HN 0.831 nan 8.230 nan 0.000 0.491 150 P HA 0.587 nan 4.420 nan 0.000 0.284 150 P C -2.959 174.570 177.300 0.381 0.000 1.287 150 P CA -1.707 61.579 63.100 0.310 0.000 0.824 150 P CB 0.260 32.140 31.700 0.301 0.000 1.180 151 P HA 0.127 nan 4.420 nan 0.000 0.270 151 P C 0.088 177.299 177.300 -0.148 0.000 1.223 151 P CA 0.043 63.209 63.100 0.111 0.000 0.785 151 P CB 0.161 31.909 31.700 0.081 0.000 0.923 152 I N 3.134 123.373 120.570 -0.551 0.000 2.775 152 I HA -0.069 4.103 4.170 0.002 0.000 0.290 152 I C -1.240 174.512 176.117 -0.609 0.000 1.203 152 I CA -0.906 59.715 61.300 -1.133 0.000 1.433 152 I CB 0.148 37.500 38.000 -1.081 0.000 1.354 152 I HN 0.355 nan 8.210 nan 0.000 0.579 153 P HA -0.135 nan 4.420 nan 0.000 0.215 153 P C 1.519 178.688 177.300 -0.218 0.000 1.157 153 P CA 1.544 64.518 63.100 -0.209 0.000 0.868 153 P CB 0.124 31.764 31.700 -0.101 0.000 0.788 154 M N -1.696 117.738 119.600 -0.278 0.000 2.659 154 M HA -0.041 4.441 4.480 0.002 0.000 0.243 154 M C 1.409 177.450 176.300 -0.432 0.000 1.111 154 M CA 0.657 55.806 55.300 -0.252 0.000 1.070 154 M CB -0.198 32.297 32.600 -0.175 0.000 1.525 154 M HN -0.174 nan 8.290 nan 0.000 0.517 155 V N 0.514 120.074 119.914 -0.590 0.000 2.346 155 V HA -0.219 3.902 4.120 0.002 0.000 0.244 155 V C 2.117 177.912 176.094 -0.498 0.000 1.037 155 V CA 1.453 63.204 62.300 -0.915 0.000 1.029 155 V CB -0.347 30.989 31.823 -0.812 0.000 0.663 155 V HN 0.404 nan 8.190 nan 0.000 0.454 156 I N 1.214 121.633 120.570 -0.252 0.000 2.127 156 I HA -0.276 3.895 4.170 0.002 0.000 0.241 156 I C 2.704 178.800 176.117 -0.036 0.000 1.075 156 I CA 2.270 63.525 61.300 -0.075 0.000 1.334 156 I CB -0.935 37.076 38.000 0.019 0.000 1.040 156 I HN 0.493 nan 8.210 nan 0.000 0.405 157 T N -1.350 113.172 114.554 -0.053 0.000 2.951 157 T HA 0.006 4.357 4.350 0.002 0.000 0.268 157 T C 2.024 176.728 174.700 0.008 0.000 1.073 157 T CA 0.803 62.903 62.100 -0.001 0.000 1.134 157 T CB -1.006 67.857 68.868 -0.009 0.000 0.884 157 T HN 0.438 nan 8.240 nan 0.000 0.479 158 G N 1.400 110.163 108.800 -0.061 0.000 2.476 158 G HA2 -0.182 3.779 3.960 0.002 0.000 0.218 158 G HA3 -0.182 3.779 3.960 0.002 0.000 0.218 158 G C 1.609 176.678 174.900 0.280 0.000 1.164 158 G CA 1.061 46.203 45.100 0.070 0.000 0.768 158 G HN 0.475 nan 8.290 nan 0.000 0.560 159 V N 0.984 121.026 119.914 0.212 0.000 2.358 159 V HA -0.113 4.009 4.120 0.002 0.000 0.246 159 V C 2.799 179.037 176.094 0.240 0.000 1.047 159 V CA 1.523 63.989 62.300 0.276 0.000 1.035 159 V CB -0.335 31.589 31.823 0.169 0.000 0.658 159 V HN 0.399 nan 8.190 nan 0.000 0.452 160 I N 0.455 121.127 120.570 0.171 0.000 2.226 160 I HA -0.236 3.936 4.170 0.002 0.000 0.245 160 I C 2.636 178.885 176.117 0.221 0.000 1.100 160 I CA 1.547 62.963 61.300 0.193 0.000 1.374 160 I CB -0.564 37.527 38.000 0.151 0.000 1.057 160 I HN 0.286 nan 8.210 nan 0.000 0.413 161 A N -0.157 122.756 122.820 0.155 0.000 1.930 161 A HA -0.267 4.055 4.320 0.002 0.000 0.217 161 A C 2.315 180.004 177.584 0.174 0.000 1.175 161 A CA 1.544 53.625 52.037 0.073 0.000 0.627 161 A CB -0.923 18.083 19.000 0.011 0.000 0.815 161 A HN 0.480 nan 8.150 nan 0.000 0.443 162 H N -1.508 117.697 119.070 0.225 0.000 2.289 162 H HA -0.238 4.319 4.556 0.002 0.000 0.296 162 H C 1.953 177.464 175.328 0.305 0.000 1.091 162 H CA 2.382 58.634 56.048 0.339 0.000 1.274 162 H CB -0.681 29.259 29.762 0.295 0.000 1.364 162 H HN 0.621 nan 8.280 nan 0.000 0.490 163 Y N 0.221 120.742 120.300 0.368 0.000 2.128 163 Y HA -0.223 4.328 4.550 0.002 0.000 0.284 163 Y C 2.407 178.391 175.900 0.141 0.000 1.154 163 Y CA 1.361 59.605 58.100 0.240 0.000 1.149 163 Y CB -0.194 38.354 38.460 0.146 0.000 0.976 163 Y HN 0.117 nan 8.280 nan 0.000 0.505 164 L N -0.807 120.448 121.223 0.054 0.000 2.044 164 L HA -0.145 4.197 4.340 0.002 0.000 0.205 164 L C 2.416 179.183 176.870 -0.171 0.000 1.075 164 L CA 1.219 56.005 54.840 -0.091 0.000 0.747 164 L CB -1.294 40.770 42.059 0.008 0.000 0.903 164 L HN 0.181 nan 8.230 nan 0.000 0.435 165 V N -1.668 118.102 119.914 -0.240 0.000 2.488 165 V HA -0.177 3.944 4.120 0.002 0.000 0.246 165 V C 1.877 177.547 176.094 -0.706 0.000 1.046 165 V CA 1.282 63.267 62.300 -0.526 0.000 1.053 165 V CB -0.442 30.933 31.823 -0.746 0.000 0.679 165 V HN 0.224 nan 8.190 nan 0.000 0.458 166 F N 0.230 120.119 119.950 -0.101 0.000 2.695 166 F HA 0.479 5.007 4.527 0.002 0.000 0.303 166 F C 1.816 177.582 175.800 -0.057 0.000 1.091 166 F CA 0.371 58.310 58.000 -0.102 0.000 1.300 166 F CB -0.222 38.652 39.000 -0.211 0.000 1.071 166 F HN 0.234 nan 8.300 nan 0.000 0.578 167 G N 1.683 110.479 108.800 -0.007 0.000 2.176 167 G HA2 -0.274 3.688 3.960 0.002 0.000 0.252 167 G HA3 -0.274 3.688 3.960 0.002 0.000 0.252 167 G C 0.185 175.077 174.900 -0.013 0.000 1.024 167 G CA 0.397 45.443 45.100 -0.090 0.000 0.755 167 G HN 0.481 nan 8.290 nan 0.000 0.507 168 R N -1.515 119.053 120.500 0.114 0.000 2.733 168 R HA 0.627 4.968 4.340 0.002 0.000 0.272 168 R C -0.685 175.827 176.300 0.353 0.000 1.029 168 R CA -1.205 55.019 56.100 0.207 0.000 0.888 168 R CB 0.655 31.070 30.300 0.191 0.000 1.251 168 R HN 0.257 nan 8.270 nan 0.000 0.464 169 L N 1.541 122.920 121.223 0.259 0.000 2.426 169 L HA 0.353 4.695 4.340 0.002 0.000 0.271 169 L C -1.876 174.970 176.870 -0.040 0.000 1.169 169 L CA -1.899 53.026 54.840 0.143 0.000 0.836 169 L CB 0.215 42.319 42.059 0.075 0.000 1.112 169 L HN 0.390 nan 8.230 nan 0.000 0.465 170 P HA 0.001 nan 4.420 nan 0.000 0.269 170 P C -0.693 176.516 177.300 -0.151 0.000 1.217 170 P CA -0.307 62.521 63.100 -0.453 0.000 0.783 170 P CB 0.336 31.757 31.700 -0.465 0.000 0.898 171 E N 1.235 121.375 120.200 -0.100 0.000 2.414 171 E HA 0.113 4.465 4.350 0.002 0.000 0.263 171 E C -0.096 176.478 176.600 -0.043 0.000 1.000 171 E CA 0.308 56.678 56.400 -0.050 0.000 0.914 171 E CB 0.171 29.849 29.700 -0.036 0.000 0.948 171 E HN 0.338 nan 8.360 nan 0.000 0.444 172 L N 2.376 123.585 121.223 -0.023 0.000 2.333 172 L HA 0.268 4.609 4.340 0.002 0.000 0.269 172 L C 0.618 177.486 176.870 -0.002 0.000 1.010 172 L CA -1.227 53.610 54.840 -0.005 0.000 0.818 172 L CB 1.329 43.384 42.059 -0.007 0.000 1.306 172 L HN 0.484 nan 8.230 nan 0.000 0.430 173 D N 0.841 121.250 120.400 0.015 0.000 2.440 173 D HA 0.074 4.716 4.640 0.002 0.000 0.269 173 D C 1.206 177.489 176.300 -0.027 0.000 1.249 173 D CA -0.121 53.873 54.000 -0.009 0.000 1.055 173 D CB 0.612 41.411 40.800 -0.003 0.000 1.104 173 D HN 0.562 nan 8.370 nan 0.000 0.561 174 G N -1.707 107.036 108.800 -0.095 0.000 2.471 174 G HA2 -0.211 3.751 3.960 0.002 0.000 0.219 174 G HA3 -0.211 3.751 3.960 0.002 0.000 0.219 174 G C 0.712 175.511 174.900 -0.168 0.000 1.125 174 G CA 0.398 45.394 45.100 -0.172 0.000 0.775 174 G HN 0.450 nan 8.290 nan 0.000 0.548 175 Y N 0.159 120.451 120.300 -0.013 0.000 2.493 175 Y HA 0.369 4.920 4.550 0.002 0.000 0.275 175 Y C 1.891 177.846 175.900 0.092 0.000 1.183 175 Y CA -0.467 57.671 58.100 0.063 0.000 1.258 175 Y CB 0.312 38.821 38.460 0.082 0.000 1.108 175 Y HN 0.239 nan 8.280 nan 0.000 0.521 176 G N 0.734 109.621 108.800 0.144 0.000 2.143 176 G HA2 -0.284 3.677 3.960 0.002 0.000 0.249 176 G HA3 -0.284 3.677 3.960 0.002 0.000 0.249 176 G C 0.213 175.118 174.900 0.007 0.000 0.981 176 G CA -0.450 44.685 45.100 0.059 0.000 0.665 176 G HN 0.322 nan 8.290 nan 0.000 0.528 177 R N 0.551 121.064 120.500 0.021 0.000 2.265 177 R HA 0.426 4.768 4.340 0.002 0.000 0.319 177 R C -2.664 173.690 176.300 0.090 0.000 1.006 177 R CA -1.980 54.082 56.100 -0.064 0.000 0.880 177 R CB 1.028 31.209 30.300 -0.200 0.000 1.077 177 R HN 0.042 nan 8.270 nan 0.000 0.454 178 P HA -0.063 nan 4.420 nan 0.000 0.261 178 P C 0.503 177.905 177.300 0.170 0.000 1.183 178 P CA 0.405 63.603 63.100 0.164 0.000 0.761 178 P CB 0.499 32.356 31.700 0.262 0.000 0.785 179 L N 3.193 124.431 121.223 0.024 0.000 2.187 179 L HA -0.232 4.110 4.340 0.002 0.000 0.213 179 L C 2.253 179.054 176.870 -0.116 0.000 1.100 179 L CA 1.685 56.524 54.840 -0.001 0.000 0.765 179 L CB -0.744 41.298 42.059 -0.028 0.000 0.904 179 L HN 0.413 nan 8.230 nan 0.000 0.437 180 A N -0.530 122.087 122.820 -0.338 0.000 2.015 180 A HA -0.140 4.182 4.320 0.002 0.000 0.219 180 A C 1.737 178.905 177.584 -0.694 0.000 1.163 180 A CA 1.510 53.165 52.037 -0.637 0.000 0.646 180 A CB -0.361 17.997 19.000 -1.071 0.000 0.806 180 A HN 0.392 nan 8.150 nan 0.000 0.448 181 F N -3.923 115.982 119.950 -0.075 0.000 2.680 181 F HA 0.273 4.801 4.527 0.002 0.000 0.290 181 F C 0.971 176.477 175.800 -0.491 0.000 1.114 181 F CA -0.164 57.633 58.000 -0.338 0.000 1.333 181 F CB 0.037 38.749 39.000 -0.480 0.000 1.091 181 F HN 0.210 nan 8.300 nan 0.000 0.606 182 Y N -0.974 119.428 120.300 0.169 0.000 2.641 182 Y HA 0.402 4.954 4.550 0.003 0.000 0.248 182 Y C 1.992 178.024 175.900 0.219 0.000 1.170 182 Y CA -0.224 57.997 58.100 0.202 0.000 1.201 182 Y CB 0.102 38.682 38.460 0.200 0.000 1.232 182 Y HN 0.001 nan 8.280 nan 0.000 0.537 183 G N -0.508 108.429 108.800 0.229 0.000 2.572 183 G HA2 -0.001 3.960 3.960 0.002 0.000 0.216 183 G HA3 -0.001 3.960 3.960 0.002 0.000 0.216 183 G C 0.639 175.714 174.900 0.291 0.000 1.133 183 G CA 0.433 45.650 45.100 0.194 0.000 0.791 183 G HN 0.070 nan 8.290 nan 0.000 0.538 184 Q N 0.164 120.122 119.800 0.263 0.000 2.394 184 Q HA 0.411 4.752 4.340 0.002 0.000 0.273 184 Q C -0.345 175.619 176.000 -0.061 0.000 1.089 184 Q CA -0.552 55.342 55.803 0.151 0.000 0.812 184 Q CB 1.955 30.710 28.738 0.030 0.000 1.353 184 Q HN 0.221 nan 8.270 nan 0.000 0.438 185 S N 0.786 116.251 115.700 -0.391 0.000 2.603 185 S HA 0.249 4.720 4.470 0.002 0.000 0.268 185 S C 1.461 175.909 174.600 -0.253 0.000 1.317 185 S CA -0.631 57.160 58.200 -0.682 0.000 1.012 185 S CB 0.555 63.335 63.200 -0.699 0.000 0.926 185 S HN 0.539 nan 8.310 nan 0.000 0.539 186 I N 1.379 121.847 120.570 -0.171 0.000 2.118 186 I HA -0.206 3.965 4.170 0.002 0.000 0.241 186 I C 2.485 178.626 176.117 0.041 0.000 1.070 186 I CA 2.331 63.608 61.300 -0.038 0.000 1.327 186 I CB -1.916 36.137 38.000 0.088 0.000 1.034 186 I HN 0.972 nan 8.210 nan 0.000 0.405 187 H N 0.998 120.020 119.070 -0.079 0.000 2.456 187 H HA -0.125 4.433 4.556 0.003 0.000 0.296 187 H C 1.329 176.606 175.328 -0.085 0.000 1.079 187 H CA 1.469 57.471 56.048 -0.076 0.000 1.322 187 H CB -0.027 29.656 29.762 -0.130 0.000 1.388 187 H HN 0.215 nan 8.280 nan 0.000 0.538 188 D N -0.686 119.666 120.400 -0.080 0.000 2.349 188 D HA 0.018 4.659 4.640 0.002 0.000 0.224 188 D C 1.229 177.479 176.300 -0.083 0.000 1.029 188 D CA 0.286 54.221 54.000 -0.109 0.000 0.879 188 D CB 0.310 41.075 40.800 -0.058 0.000 0.906 188 D HN 0.312 nan 8.370 nan 0.000 0.528 189 R N -0.742 119.716 120.500 -0.069 0.000 2.517 189 R HA 0.127 4.468 4.340 0.002 0.000 0.265 189 R C 0.276 176.585 176.300 0.016 0.000 0.921 189 R CA -0.234 55.837 56.100 -0.047 0.000 1.054 189 R CB -0.604 29.640 30.300 -0.094 0.000 1.340 189 R HN 0.067 nan 8.270 nan 0.000 0.551 190 C N 3.155 122.492 119.300 0.062 0.000 2.634 190 C HA -0.011 4.451 4.460 0.002 0.000 0.418 190 C C 2.132 177.271 174.990 0.249 0.000 1.373 190 C CA -0.442 58.728 59.018 0.254 0.000 1.756 190 C CB -0.748 27.160 27.740 0.280 0.000 2.589 190 C HN 0.679 nan 8.230 nan 0.000 0.602 191 Y N 3.642 124.111 120.300 0.282 0.000 2.574 191 Y HA 0.099 4.650 4.550 0.002 0.000 0.294 191 Y C 2.004 178.023 175.900 0.198 0.000 1.142 191 Y CA 0.967 59.194 58.100 0.210 0.000 1.314 191 Y CB -0.454 38.131 38.460 0.209 0.000 0.991 191 Y HN 0.677 nan 8.280 nan 0.000 0.555 192 R N 0.202 120.462 120.500 -0.400 0.000 2.317 192 R HA 0.092 4.433 4.340 0.002 0.000 0.208 192 R C 1.798 178.150 176.300 0.087 0.000 0.914 192 R CA 0.239 56.182 56.100 -0.262 0.000 1.060 192 R CB -0.041 30.048 30.300 -0.352 0.000 1.015 192 R HN 0.213 nan 8.270 nan 0.000 0.498 193 R N 2.153 122.689 120.500 0.059 0.000 2.081 193 R HA -0.053 4.289 4.340 0.002 0.000 0.235 193 R C -0.947 175.408 176.300 0.092 0.000 1.131 193 R CA 1.482 57.589 56.100 0.011 0.000 0.960 193 R CB -1.104 29.099 30.300 -0.160 0.000 0.856 193 R HN 0.077 nan 8.270 nan 0.000 0.436 194 P HA -0.025 nan 4.420 nan 0.000 0.223 194 P C 0.525 177.736 177.300 -0.147 0.000 1.151 194 P CA 1.006 64.103 63.100 -0.005 0.000 0.787 194 P CB -0.057 31.629 31.700 -0.024 0.000 0.788 195 F N -2.172 117.716 119.950 -0.103 0.000 2.146 195 F HA -0.124 4.404 4.527 0.002 0.000 0.298 195 F C 2.413 178.009 175.800 -0.340 0.000 1.096 195 F CA 1.091 58.953 58.000 -0.229 0.000 1.275 195 F CB -1.520 37.375 39.000 -0.175 0.000 1.008 195 F HN -0.089 nan 8.300 nan 0.000 0.480 196 Y N 1.386 121.606 120.300 -0.134 0.000 2.114 196 Y HA -0.308 4.243 4.550 0.002 0.000 0.282 196 Y C 2.052 177.826 175.900 -0.209 0.000 1.165 196 Y CA 2.063 60.053 58.100 -0.183 0.000 1.148 196 Y CB -0.516 37.999 38.460 0.091 0.000 0.972 196 Y HN -0.007 nan 8.280 nan 0.000 0.504 197 D N -0.202 120.186 120.400 -0.021 0.000 2.269 197 D HA -0.088 4.554 4.640 0.002 0.000 0.208 197 D C 1.595 177.749 176.300 -0.244 0.000 0.963 197 D CA 1.055 55.001 54.000 -0.090 0.000 0.864 197 D CB -0.109 40.693 40.800 0.003 0.000 0.936 197 D HN 0.458 nan 8.370 nan 0.000 0.505 198 K N -0.304 119.893 120.400 -0.338 0.000 2.426 198 K HA 0.153 4.474 4.320 0.002 0.000 0.193 198 K C 0.933 177.278 176.600 -0.425 0.000 1.028 198 K CA 0.385 56.447 56.287 -0.375 0.000 1.047 198 K CB 0.761 32.974 32.500 -0.478 0.000 0.821 198 K HN 0.077 nan 8.250 nan 0.000 0.513 199 G N 1.856 110.319 108.800 -0.561 0.000 2.149 199 G HA2 -0.239 3.722 3.960 0.002 0.000 0.235 199 G HA3 -0.239 3.722 3.960 0.002 0.000 0.235 199 G C -0.202 174.239 174.900 -0.766 0.000 1.018 199 G CA -0.245 44.511 45.100 -0.573 0.000 0.728 199 G HN 0.159 nan 8.290 nan 0.000 0.508 200 L N 0.039 120.680 121.223 -0.969 0.000 2.265 200 L HA 0.747 5.088 4.340 0.002 0.000 0.289 200 L C -0.269 176.228 176.870 -0.621 0.000 1.033 200 L CA -0.831 53.492 54.840 -0.861 0.000 0.814 200 L CB 0.688 42.065 42.059 -1.136 0.000 1.203 200 L HN 0.032 nan 8.230 nan 0.000 0.423 201 F N 1.395 121.461 119.950 0.194 0.000 2.565 201 F HA 0.629 5.158 4.527 0.004 0.000 0.313 201 F C 0.478 176.494 175.800 0.361 0.000 1.091 201 F CA -0.858 57.308 58.000 0.277 0.000 0.915 201 F CB 1.763 40.860 39.000 0.162 0.000 1.208 201 F HN 0.417 nan 8.300 nan 0.000 0.453 202 A N 1.847 124.916 122.820 0.414 0.000 2.462 202 A HA 0.363 4.684 4.320 0.002 0.000 0.243 202 A C 0.634 178.266 177.584 0.081 0.000 1.076 202 A CA -0.127 52.005 52.037 0.158 0.000 0.773 202 A CB 0.205 19.203 19.000 -0.004 0.000 1.010 202 A HN 0.919 nan 8.150 nan 0.000 0.493 203 E N 0.445 120.648 120.200 0.006 0.000 2.526 203 E HA 0.126 4.478 4.350 0.002 0.000 0.208 203 E C 0.124 176.634 176.600 -0.149 0.000 0.997 203 E CA 0.650 57.025 56.400 -0.043 0.000 0.961 203 E CB 0.358 30.068 29.700 0.017 0.000 1.030 203 E HN 0.769 nan 8.360 nan 0.000 0.483 204 S N -1.297 114.269 115.700 -0.223 0.000 2.688 204 S HA 0.287 4.758 4.470 0.002 0.000 0.275 204 S C -0.062 174.269 174.600 -0.447 0.000 1.175 204 S CA -0.749 57.247 58.200 -0.339 0.000 0.818 204 S CB -0.007 63.119 63.200 -0.123 0.000 1.157 204 S HN -0.025 nan 8.310 nan 0.000 0.482 205 F N 1.778 121.700 119.950 -0.047 0.000 2.661 205 F HA 0.173 4.701 4.527 0.002 0.000 0.298 205 F C 1.399 177.166 175.800 -0.055 0.000 1.137 205 F CA 0.831 58.801 58.000 -0.050 0.000 1.454 205 F CB -0.028 38.944 39.000 -0.046 0.000 1.103 205 F HN 0.753 nan 8.300 nan 0.000 0.577 206 D N -2.058 118.368 120.400 0.043 0.000 2.651 206 D HA 0.036 4.678 4.640 0.002 0.000 0.280 206 D C -0.213 176.051 176.300 -0.059 0.000 1.496 206 D CA -0.314 53.683 54.000 -0.005 0.000 0.792 206 D CB -0.972 39.839 40.800 0.018 0.000 1.144 206 D HN 0.151 nan 8.370 nan 0.000 0.470 207 D N 0.284 120.630 120.400 -0.089 0.000 2.380 207 D HA -0.011 4.630 4.640 0.002 0.000 0.254 207 D C 1.327 177.509 176.300 -0.197 0.000 1.288 207 D CA -0.365 53.568 54.000 -0.113 0.000 1.008 207 D CB 0.949 41.694 40.800 -0.092 0.000 1.099 207 D HN -0.100 nan 8.370 nan 0.000 0.537 208 E N -0.357 119.700 120.200 -0.239 0.000 2.070 208 E HA -0.121 4.230 4.350 0.002 0.000 0.197 208 E C 2.109 178.250 176.600 -0.766 0.000 1.004 208 E CA 2.226 58.388 56.400 -0.397 0.000 0.805 208 E CB -0.945 28.556 29.700 -0.332 0.000 0.744 208 E HN 0.641 nan 8.360 nan 0.000 0.451 209 G N 0.040 108.320 108.800 -0.868 0.000 2.418 209 G HA2 -0.210 3.751 3.960 0.002 0.000 0.217 209 G HA3 -0.210 3.751 3.960 0.002 0.000 0.217 209 G C 1.716 176.283 174.900 -0.555 0.000 1.158 209 G CA 1.153 45.582 45.100 -1.119 0.000 0.771 209 G HN 0.463 nan 8.290 nan 0.000 0.545 210 A N 0.919 123.557 122.820 -0.303 0.000 1.877 210 A HA -0.023 4.299 4.320 0.002 0.000 0.216 210 A C 2.297 179.761 177.584 -0.201 0.000 1.186 210 A CA 1.980 53.907 52.037 -0.183 0.000 0.620 210 A CB -0.362 18.570 19.000 -0.114 0.000 0.822 210 A HN 0.377 nan 8.150 nan 0.000 0.443 211 K N -0.685 119.569 120.400 -0.244 0.000 2.211 211 K HA -0.072 4.250 4.320 0.002 0.000 0.203 211 K C 1.674 178.145 176.600 -0.215 0.000 1.050 211 K CA 1.120 57.295 56.287 -0.188 0.000 0.945 211 K CB -0.015 32.381 32.500 -0.173 0.000 0.732 211 K HN 0.409 nan 8.250 nan 0.000 0.451 212 Q N -0.508 119.064 119.800 -0.379 0.000 2.360 212 Q HA 0.065 4.406 4.340 0.002 0.000 0.202 212 Q C 0.669 176.513 176.000 -0.259 0.000 0.915 212 Q CA 0.594 56.192 55.803 -0.343 0.000 0.943 212 Q CB 1.108 29.504 28.738 -0.569 0.000 1.064 212 Q HN 0.499 nan 8.270 nan 0.000 0.511 213 G N 0.910 109.577 108.800 -0.222 0.000 2.198 213 G HA2 -0.194 3.767 3.960 0.002 0.000 0.257 213 G HA3 -0.194 3.767 3.960 0.002 0.000 0.257 213 G C -0.391 174.367 174.900 -0.236 0.000 1.042 213 G CA -0.065 44.927 45.100 -0.181 0.000 0.791 213 G HN 0.132 nan 8.290 nan 0.000 0.502 214 W N -0.943 120.176 121.300 -0.301 0.000 2.049 214 W HA 0.602 5.263 4.660 0.001 0.000 0.356 214 W C 1.403 177.864 176.519 -0.097 0.000 1.323 214 W CA -1.585 55.648 57.345 -0.186 0.000 1.336 214 W CB -0.306 29.140 29.460 -0.023 0.000 1.176 214 W HN 0.429 nan 8.180 nan 0.000 0.623 215 C N 2.867 122.320 119.300 0.255 0.000 2.662 215 C HA 0.178 4.639 4.460 0.002 0.000 0.420 215 C C 1.523 176.741 174.990 0.380 0.000 1.314 215 C CA -0.324 58.870 59.018 0.294 0.000 1.963 215 C CB -0.933 27.047 27.740 0.401 0.000 2.686 215 C HN 0.544 nan 8.230 nan 0.000 0.609 216 L N 5.235 126.620 121.223 0.269 0.000 2.629 216 L HA 0.077 4.419 4.340 0.002 0.000 0.230 216 L C 1.549 178.539 176.870 0.200 0.000 1.151 216 L CA 0.141 55.087 54.840 0.176 0.000 0.924 216 L CB -0.865 41.229 42.059 0.058 0.000 1.137 216 L HN 0.914 nan 8.230 nan 0.000 0.457 217 Y N 1.518 121.975 120.300 0.261 0.000 2.151 217 Y HA -0.305 4.247 4.550 0.003 0.000 0.284 217 Y C 2.587 178.494 175.900 0.012 0.000 1.166 217 Y CA 1.706 59.914 58.100 0.179 0.000 1.163 217 Y CB 0.028 38.708 38.460 0.367 0.000 0.974 217 Y HN 0.044 nan 8.280 nan 0.000 0.511 218 R N -0.085 120.387 120.500 -0.047 0.000 2.189 218 R HA -0.019 4.322 4.340 0.002 0.000 0.223 218 R C 1.534 177.749 176.300 -0.141 0.000 1.092 218 R CA 1.104 57.098 56.100 -0.176 0.000 0.989 218 R CB -0.182 30.018 30.300 -0.166 0.000 0.876 218 R HN 0.386 nan 8.270 nan 0.000 0.457 219 L N -0.849 120.316 121.223 -0.097 0.000 2.629 219 L HA 0.250 4.592 4.340 0.002 0.000 0.230 219 L C 0.897 177.788 176.870 0.034 0.000 1.151 219 L CA 0.304 55.117 54.840 -0.045 0.000 0.924 219 L CB 0.518 42.482 42.059 -0.157 0.000 1.137 219 L HN 0.434 nan 8.230 nan 0.000 0.457 220 G N -1.048 107.691 108.800 -0.101 0.000 2.184 220 G HA2 -0.260 3.702 3.960 0.002 0.000 0.206 220 G HA3 -0.260 3.702 3.960 0.002 0.000 0.206 220 G C 0.318 175.159 174.900 -0.099 0.000 0.995 220 G CA -0.173 44.869 45.100 -0.096 0.000 0.651 220 G HN 0.281 nan 8.290 nan 0.000 0.511 221 C N 1.694 120.945 119.300 -0.082 0.000 2.596 221 C HA 0.507 4.969 4.460 0.002 0.000 0.414 221 C C 1.470 176.457 174.990 -0.006 0.000 1.396 221 C CA 0.399 59.414 59.018 -0.005 0.000 1.698 221 C CB 0.215 28.000 27.740 0.075 0.000 2.572 221 C HN 0.338 nan 8.230 nan 0.000 0.604 222 K N 4.144 124.557 120.400 0.020 0.000 2.399 222 K HA 0.166 4.487 4.320 0.002 0.000 0.204 222 K C 1.821 178.432 176.600 0.020 0.000 1.023 222 K CA 0.646 56.947 56.287 0.023 0.000 1.127 222 K CB -0.241 32.291 32.500 0.052 0.000 0.856 222 K HN 0.998 nan 8.250 nan 0.000 0.514 223 G N 2.888 111.716 108.800 0.046 0.000 2.545 223 G HA2 -0.234 3.728 3.960 0.002 0.000 0.222 223 G HA3 -0.234 3.728 3.960 0.002 0.000 0.222 223 G C -1.062 173.822 174.900 -0.026 0.000 1.126 223 G CA 0.625 45.764 45.100 0.064 0.000 0.754 223 G HN 0.272 nan 8.290 nan 0.000 0.583 224 P HA -0.027 nan 4.420 nan 0.000 0.221 224 P C 1.599 178.837 177.300 -0.103 0.000 1.145 224 P CA 1.972 64.888 63.100 -0.308 0.000 0.795 224 P CB -0.067 31.334 31.700 -0.498 0.000 0.775 225 T N -7.025 107.509 114.554 -0.033 0.000 3.200 225 T HA 0.213 4.565 4.350 0.002 0.000 0.284 225 T C 0.276 175.037 174.700 0.102 0.000 1.009 225 T CA -0.256 61.886 62.100 0.069 0.000 0.907 225 T CB -0.603 68.319 68.868 0.090 0.000 1.120 225 T HN -0.168 nan 8.240 nan 0.000 0.534 226 T N 2.116 116.660 114.554 -0.017 0.000 2.797 226 T HA 0.531 4.883 4.350 0.002 0.000 0.279 226 T C -1.466 173.180 174.700 -0.090 0.000 0.991 226 T CA -0.395 61.726 62.100 0.034 0.000 0.979 226 T CB 0.882 69.763 68.868 0.022 0.000 0.943 226 T HN 0.251 nan 8.240 nan 0.000 0.444 227 Y N 3.224 123.600 120.300 0.128 0.000 2.334 227 Y HA 0.616 5.168 4.550 0.003 0.000 0.336 227 Y C 0.636 176.688 175.900 0.253 0.000 0.960 227 Y CA -0.525 57.682 58.100 0.178 0.000 1.164 227 Y CB 1.092 39.681 38.460 0.214 0.000 1.155 227 Y HN 0.557 nan 8.280 nan 0.000 0.478 228 N N 0.653 119.450 118.700 0.161 0.000 3.355 228 N HA 0.398 5.139 4.740 0.002 0.000 0.238 228 N C -0.884 174.549 175.510 -0.129 0.000 1.466 228 N CA -0.084 52.968 53.050 0.003 0.000 0.882 228 N CB 1.291 39.831 38.487 0.088 0.000 1.406 228 N HN 0.459 nan 8.380 nan 0.000 0.500 229 A N 0.115 122.798 122.820 -0.227 0.000 2.423 229 A HA 0.222 4.544 4.320 0.002 0.000 0.246 229 A C 1.573 178.997 177.584 -0.266 0.000 1.278 229 A CA 0.055 51.965 52.037 -0.213 0.000 0.903 229 A CB -0.787 18.108 19.000 -0.176 0.000 0.997 229 A HN 0.686 nan 8.150 nan 0.000 0.510 230 C N -0.753 118.407 119.300 -0.233 0.000 2.413 230 C HA -0.047 4.415 4.460 0.002 0.000 0.277 230 C C 3.037 177.524 174.990 -0.839 0.000 1.265 230 C CA 1.138 60.020 59.018 -0.226 0.000 1.752 230 C CB -1.233 26.622 27.740 0.191 0.000 1.998 230 C HN 0.734 nan 8.230 nan 0.000 0.489 231 A N 0.802 122.991 122.820 -1.051 0.000 2.067 231 A HA -0.051 4.270 4.320 0.002 0.000 0.217 231 A C 2.177 179.366 177.584 -0.658 0.000 1.156 231 A CA 2.121 53.308 52.037 -1.417 0.000 0.683 231 A CB -0.574 17.939 19.000 -0.811 0.000 0.808 231 A HN 0.708 nan 8.150 nan 0.000 0.455 232 T N -4.075 110.233 114.554 -0.411 0.000 3.087 232 T HA 0.125 4.476 4.350 0.002 0.000 0.237 232 T C 1.953 176.546 174.700 -0.178 0.000 0.990 232 T CA 0.856 62.823 62.100 -0.222 0.000 1.160 232 T CB -0.362 68.419 68.868 -0.146 0.000 0.923 232 T HN 0.208 nan 8.240 nan 0.000 0.442 233 M N 0.774 120.264 119.600 -0.182 0.000 2.236 233 M HA 0.175 4.656 4.480 0.002 0.000 0.266 233 M C -0.201 176.013 176.300 -0.143 0.000 1.070 233 M CA 1.116 56.330 55.300 -0.143 0.000 1.137 233 M CB -0.338 32.165 32.600 -0.162 0.000 1.378 233 M HN 0.222 nan 8.290 nan 0.000 0.426 234 K N -0.949 119.342 120.400 -0.182 0.000 1.004 234 K HA -0.244 4.077 4.320 0.002 0.000 0.819 234 K C -1.336 175.270 176.600 0.011 0.000 2.144 234 K CA 1.190 57.477 56.287 -0.000 0.000 1.464 234 K CB -1.093 31.462 32.500 0.092 0.000 2.730 234 K HN 0.397 nan 8.250 nan 0.000 0.209 235 W N 0.469 121.798 121.300 0.049 0.000 2.570 235 W HA 0.354 5.015 4.660 0.002 0.000 0.337 235 W C 0.110 176.640 176.519 0.019 0.000 1.067 235 W CA 0.457 57.822 57.345 0.035 0.000 1.229 235 W CB 0.956 30.458 29.460 0.070 0.000 1.355 235 W HN 0.753 nan 8.180 nan 0.000 0.555 236 N N 2.789 121.633 118.700 0.241 0.000 2.726 236 N HA -0.234 4.508 4.740 0.002 0.000 0.253 236 N C -0.718 174.828 175.510 0.061 0.000 1.059 236 N CA 0.987 54.135 53.050 0.162 0.000 0.701 236 N CB -1.039 37.570 38.487 0.203 0.000 0.899 236 N HN 0.551 nan 8.380 nan 0.000 0.548 237 D N -0.756 119.648 120.400 0.007 0.000 2.746 237 D HA -0.148 4.493 4.640 0.002 0.000 0.236 237 D C 1.000 177.282 176.300 -0.030 0.000 1.129 237 D CA 2.619 56.590 54.000 -0.049 0.000 0.691 237 D CB -1.340 39.365 40.800 -0.159 0.000 1.077 237 D HN 1.130 nan 8.370 nan 0.000 0.432 238 G N -1.459 107.345 108.800 0.007 0.000 2.147 238 G HA2 -0.374 3.587 3.960 0.002 0.000 0.244 238 G HA3 -0.374 3.587 3.960 0.002 0.000 0.244 238 G C 1.170 176.101 174.900 0.052 0.000 1.005 238 G CA 1.057 46.169 45.100 0.020 0.000 0.713 238 G HN 0.531 nan 8.290 nan 0.000 0.515 239 T N -0.962 113.642 114.554 0.083 0.000 2.770 239 T HA 0.378 4.729 4.350 0.002 0.000 0.258 239 T C 1.239 176.005 174.700 0.110 0.000 1.039 239 T CA 1.839 63.985 62.100 0.077 0.000 1.143 239 T CB 0.073 68.986 68.868 0.075 0.000 0.866 239 T HN 0.917 nan 8.240 nan 0.000 0.428 240 S N -0.967 114.849 115.700 0.192 0.000 2.683 240 S HA 0.578 5.049 4.470 0.002 0.000 0.269 240 S C -2.198 172.665 174.600 0.440 0.000 1.165 240 S CA -0.992 57.346 58.200 0.229 0.000 0.840 240 S CB 0.939 64.198 63.200 0.099 0.000 1.169 240 S HN 0.543 nan 8.310 nan 0.000 0.490 241 W N -0.473 120.886 121.300 0.097 0.000 3.005 241 W HA 0.451 5.112 4.660 0.001 0.000 0.343 241 W C -3.169 173.372 176.519 0.036 0.000 1.243 241 W CA -1.366 56.055 57.345 0.127 0.000 1.186 241 W CB -0.075 29.543 29.460 0.263 0.000 1.453 241 W HN 0.443 nan 8.180 nan 0.000 0.575 242 P HA -0.180 nan 4.420 nan 0.000 0.215 242 P C 1.811 178.906 177.300 -0.341 0.000 1.153 242 P CA 2.269 65.276 63.100 -0.155 0.000 0.853 242 P CB 0.355 32.023 31.700 -0.054 0.000 0.788 243 V N -0.295 119.139 119.914 -0.801 0.000 2.548 243 V HA -0.195 3.926 4.120 0.002 0.000 0.249 243 V C 2.410 178.126 176.094 -0.629 0.000 1.055 243 V CA 1.670 63.505 62.300 -0.774 0.000 1.065 243 V CB -1.014 30.177 31.823 -1.053 0.000 0.681 243 V HN 0.217 nan 8.190 nan 0.000 0.462 244 E N 0.738 120.353 120.200 -0.975 0.000 2.110 244 E HA -0.183 4.168 4.350 0.002 0.000 0.193 244 E C 1.986 178.479 176.600 -0.177 0.000 0.988 244 E CA 1.258 57.439 56.400 -0.365 0.000 0.804 244 E CB -0.167 29.283 29.700 -0.417 0.000 0.745 244 E HN 0.569 nan 8.360 nan 0.000 0.458 245 A N -0.186 122.517 122.820 -0.195 0.000 2.235 245 A HA 0.239 4.560 4.320 0.002 0.000 0.208 245 A C 1.552 179.112 177.584 -0.040 0.000 1.172 245 A CA 0.906 52.888 52.037 -0.092 0.000 0.786 245 A CB -0.271 18.678 19.000 -0.084 0.000 0.804 245 A HN 0.488 nan 8.150 nan 0.000 0.479 246 G N -1.926 106.851 108.800 -0.039 0.000 2.154 246 G HA2 -0.176 3.785 3.960 0.002 0.000 0.186 246 G HA3 -0.176 3.785 3.960 0.002 0.000 0.186 246 G C -0.055 174.929 174.900 0.140 0.000 1.000 246 G CA 0.159 45.285 45.100 0.043 0.000 0.664 246 G HN 0.757 nan 8.290 nan 0.000 0.513 247 H N 1.301 120.377 119.070 0.010 0.000 2.492 247 H HA 0.512 5.069 4.556 0.002 0.000 0.345 247 H C -2.417 172.932 175.328 0.035 0.000 1.136 247 H CA -1.495 54.606 56.048 0.088 0.000 1.202 247 H CB 2.674 32.422 29.762 -0.023 0.000 1.524 247 H HN 0.073 nan 8.280 nan 0.000 0.506 248 P HA -0.085 nan 4.420 nan 0.000 0.266 248 P C 0.196 177.556 177.300 0.100 0.000 1.195 248 P CA -0.054 63.039 63.100 -0.012 0.000 0.768 248 P CB 0.416 32.077 31.700 -0.065 0.000 0.838 249 C N 4.361 123.696 119.300 0.059 0.000 2.596 249 C HA 0.037 4.498 4.460 0.002 0.000 0.414 249 C C 2.106 177.075 174.990 -0.036 0.000 1.396 249 C CA -0.049 58.996 59.018 0.045 0.000 1.698 249 C CB -1.731 26.072 27.740 0.106 0.000 2.572 249 C HN 0.511 nan 8.230 nan 0.000 0.604 250 L N 5.138 126.260 121.223 -0.168 0.000 2.554 250 L HA 0.224 4.566 4.340 0.002 0.000 0.226 250 L C 2.012 178.814 176.870 -0.113 0.000 1.137 250 L CA 0.892 55.553 54.840 -0.298 0.000 0.863 250 L CB -0.748 40.893 42.059 -0.697 0.000 0.985 250 L HN 1.117 nan 8.230 nan 0.000 0.451 251 G N 0.175 108.873 108.800 -0.171 0.000 2.149 251 G HA2 -0.299 3.662 3.960 0.002 0.000 0.235 251 G HA3 -0.299 3.662 3.960 0.002 0.000 0.235 251 G C 0.786 175.299 174.900 -0.646 0.000 1.018 251 G CA 0.227 45.213 45.100 -0.190 0.000 0.728 251 G HN 0.538 nan 8.290 nan 0.000 0.508 252 C N -0.222 118.545 119.300 -0.889 0.000 2.522 252 C HA 0.498 4.959 4.460 0.002 0.000 0.271 252 C C 2.521 176.979 174.990 -0.887 0.000 1.425 252 C CA 1.125 59.077 59.018 -1.776 0.000 1.751 252 C CB -0.952 26.133 27.740 -1.090 0.000 1.775 252 C HN 1.185 nan 8.230 nan 0.000 0.557 253 S N -0.906 114.601 115.700 -0.321 0.000 2.557 253 S HA 0.230 4.701 4.470 0.002 0.000 0.223 253 S C 0.032 174.710 174.600 0.130 0.000 0.969 253 S CA -0.061 58.157 58.200 0.030 0.000 0.927 253 S CB -0.252 63.085 63.200 0.229 0.000 0.806 253 S HN 0.643 nan 8.310 nan 0.000 0.489 254 E N 2.684 122.892 120.200 0.013 0.000 2.214 254 E HA 0.461 4.812 4.350 0.002 0.000 0.274 254 E C -2.863 173.723 176.600 -0.023 0.000 0.977 254 E CA -2.793 53.590 56.400 -0.029 0.000 0.827 254 E CB 0.738 30.439 29.700 0.001 0.000 1.130 254 E HN 0.113 nan 8.360 nan 0.000 0.394 255 P HA -0.020 nan 4.420 nan 0.000 0.265 255 P C -0.519 176.748 177.300 -0.055 0.000 1.187 255 P CA 0.415 63.265 63.100 -0.416 0.000 0.766 255 P CB 0.338 31.538 31.700 -0.834 0.000 0.820 256 Q N 0.602 120.446 119.800 0.074 0.000 2.461 256 Q HA -0.231 4.110 4.340 0.002 0.000 0.273 256 Q C 0.564 176.599 176.000 0.058 0.000 1.163 256 Q CA 0.919 56.762 55.803 0.066 0.000 0.929 256 Q CB -2.640 26.113 28.738 0.024 0.000 1.334 256 Q HN 0.656 nan 8.270 nan 0.000 0.499 257 F N -3.750 116.173 119.950 -0.046 0.000 2.365 257 F HA -0.010 4.519 4.527 0.003 0.000 0.300 257 F C 1.400 177.161 175.800 -0.064 0.000 1.090 257 F CA 0.421 58.366 58.000 -0.092 0.000 1.408 257 F CB -0.514 38.386 39.000 -0.166 0.000 1.060 257 F HN 0.144 nan 8.300 nan 0.000 0.534 258 W N 1.410 122.322 121.300 -0.647 0.000 2.392 258 W HA -0.080 4.581 4.660 0.003 0.000 0.279 258 W C 0.972 177.293 176.519 -0.330 0.000 1.225 258 W CA 0.763 57.796 57.345 -0.519 0.000 1.233 258 W CB -0.200 28.968 29.460 -0.486 0.000 1.122 258 W HN -0.005 nan 8.180 nan 0.000 0.561 259 D N -0.340 120.052 120.400 -0.012 0.000 2.525 259 D HA 0.170 4.812 4.640 0.002 0.000 0.229 259 D C 0.926 177.199 176.300 -0.045 0.000 1.202 259 D CA 0.127 54.107 54.000 -0.034 0.000 0.828 259 D CB 0.252 41.048 40.800 -0.007 0.000 1.008 259 D HN 0.030 nan 8.370 nan 0.000 0.493 260 A N 0.548 123.335 122.820 -0.056 0.000 2.476 260 A HA 0.547 4.869 4.320 0.002 0.000 0.263 260 A C 1.201 178.751 177.584 -0.055 0.000 1.342 260 A CA 0.371 52.394 52.037 -0.024 0.000 0.926 260 A CB -0.384 18.639 19.000 0.038 0.000 1.019 260 A HN 0.271 nan 8.150 nan 0.000 0.515 261 G N -1.378 107.368 108.800 -0.089 0.000 2.728 261 G HA2 0.292 4.253 3.960 0.002 0.000 0.294 261 G HA3 0.292 4.253 3.960 0.002 0.000 0.294 261 G C 0.345 175.157 174.900 -0.148 0.000 1.342 261 G CA -0.392 44.657 45.100 -0.084 0.000 0.866 261 G HN 1.425 nan 8.290 nan 0.000 0.534 262 G N -1.276 107.463 108.800 -0.101 0.000 2.527 262 G HA2 0.529 4.490 3.960 0.002 0.000 0.248 262 G HA3 0.529 4.490 3.960 0.002 0.000 0.248 262 G C 0.984 175.816 174.900 -0.113 0.000 1.231 262 G CA 0.290 45.311 45.100 -0.132 0.000 0.838 262 G HN 0.697 nan 8.290 nan 0.000 0.570 263 F N -0.172 119.727 119.950 -0.086 0.000 2.202 263 F HA -0.090 4.439 4.527 0.003 0.000 0.301 263 F C 1.495 177.057 175.800 -0.396 0.000 1.082 263 F CA 0.853 58.689 58.000 -0.274 0.000 1.313 263 F CB 0.030 38.764 39.000 -0.443 0.000 1.024 263 F HN 0.430 nan 8.300 nan 0.000 0.495 264 Y N -0.369 120.066 120.300 0.224 0.000 2.493 264 Y HA 0.155 4.706 4.550 0.002 0.000 0.275 264 Y C 0.234 176.152 175.900 0.029 0.000 1.183 264 Y CA -0.405 57.773 58.100 0.130 0.000 1.258 264 Y CB -0.339 38.212 38.460 0.153 0.000 1.108 264 Y HN -0.137 nan 8.280 nan 0.000 0.521 265 E N 1.127 121.374 120.200 0.079 0.000 2.166 265 E HA 0.323 4.674 4.350 0.002 0.000 0.275 265 E C -2.649 173.899 176.600 -0.086 0.000 0.941 265 E CA -2.399 54.002 56.400 0.001 0.000 0.784 265 E CB 1.284 30.984 29.700 0.001 0.000 1.115 265 E HN 0.011 nan 8.360 nan 0.000 0.399 266 P HA 0.006 nan 4.420 nan 0.000 0.270 266 P C 0.306 177.521 177.300 -0.141 0.000 1.223 266 P CA -0.235 62.667 63.100 -0.331 0.000 0.785 266 P CB 0.610 32.061 31.700 -0.415 0.000 0.923 267 V N 1.462 121.326 119.914 -0.084 0.000 3.546 267 V HA -0.036 4.085 4.120 0.002 0.000 0.296 267 V C 1.530 177.653 176.094 0.050 0.000 1.082 267 V CA 0.544 62.851 62.300 0.011 0.000 1.086 267 V CB 0.550 32.401 31.823 0.046 0.000 1.174 267 V HN 0.560 nan 8.190 nan 0.000 0.464 268 S N 0.124 115.854 115.700 0.049 0.000 2.595 268 S HA 0.126 4.597 4.470 0.002 0.000 0.235 268 S C -0.109 174.535 174.600 0.074 0.000 0.974 268 S CA 0.719 58.951 58.200 0.054 0.000 0.942 268 S CB -0.524 62.697 63.200 0.035 0.000 0.766 268 S HN 0.737 nan 8.310 nan 0.000 0.536 269 V N -4.199 115.778 119.914 0.105 0.000 3.278 269 V HA 0.336 4.458 4.120 0.002 0.000 0.276 269 V C -2.818 173.349 176.094 0.122 0.000 1.848 269 V CA -2.307 60.053 62.300 0.100 0.000 0.998 269 V CB -0.861 31.000 31.823 0.063 0.000 1.233 269 V HN -0.075 nan 8.190 nan 0.000 0.482 270 P HA 0.000 nan 4.420 nan 0.000 0.216 270 P CA 0.000 63.148 63.100 0.080 0.000 0.800 270 P CB 0.000 31.741 31.700 0.068 0.000 0.726