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 1s5b_1_A DATA FIRST_RESID 1 DATA SEQUENCE NDDKLYRADS RPPDEIKQSG GLMPRXXXXX XXXXXXMNIN LYDHARXXXX DATA SEQUENCE XXVRHDDGYV STSISLRSAH LVGQTILSGH STYYIYVIAT APNMFNVNDV DATA SEQUENCE LGAYSPHPDE QEVSALGGIP YSQIYGWYRV HFGVLDXQLH RNRGYRDRYY DATA SEQUENCE SNLDIAPAAD GYGLAGFPPE HRAWREEPWI HHAPPGcGXX XXXXXXXTcD DATA SEQUENCE EKTQSLGVKF LDEYQSKVKR QIFSGYQSDI DTHNR 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.517 175.510 0.011 0.000 1.280 1 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 1 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 2 D N -1.633 118.773 120.400 0.011 0.000 2.395 2 D HA 0.179 4.819 4.640 -0.000 0.000 0.226 2 D C -0.812 175.473 176.300 -0.024 0.000 1.146 2 D CA -0.138 53.869 54.000 0.012 0.000 0.830 2 D CB -0.697 40.110 40.800 0.011 0.000 0.958 2 D HN 0.411 nan 8.370 nan 0.000 0.501 3 D N 1.220 121.610 120.400 -0.016 0.000 2.478 3 D HA 0.066 4.706 4.640 -0.000 0.000 0.234 3 D C 0.405 176.664 176.300 -0.069 0.000 1.154 3 D CA 0.600 54.586 54.000 -0.024 0.000 0.874 3 D CB 0.768 41.565 40.800 -0.005 0.000 1.198 3 D HN -0.001 nan 8.370 nan 0.000 0.455 4 K N 1.543 121.884 120.400 -0.099 0.000 2.328 4 K HA 0.589 4.909 4.320 -0.000 0.000 0.246 4 K C -0.245 176.175 176.600 -0.299 0.000 0.955 4 K CA -0.696 55.439 56.287 -0.255 0.000 0.817 4 K CB 1.852 34.119 32.500 -0.389 0.000 1.208 4 K HN 0.322 nan 8.250 nan 0.000 0.432 5 L N 1.159 122.115 121.223 -0.445 0.000 2.279 5 L HA 0.583 4.923 4.340 -0.000 0.000 0.262 5 L C -1.091 175.421 176.870 -0.596 0.000 1.019 5 L CA -1.195 53.465 54.840 -0.300 0.000 0.823 5 L CB 1.317 43.336 42.059 -0.067 0.000 1.358 5 L HN 0.458 nan 8.230 nan 0.000 0.432 6 Y N 0.025 120.390 120.300 0.109 0.000 2.457 6 Y HA 0.608 5.158 4.550 -0.000 0.000 0.343 6 Y C -0.535 175.462 175.900 0.161 0.000 0.994 6 Y CA -0.753 57.438 58.100 0.151 0.000 1.031 6 Y CB 2.036 40.579 38.460 0.138 0.000 1.246 6 Y HN 0.372 nan 8.280 nan 0.000 0.449 7 R N 2.076 122.779 120.500 0.337 0.000 2.515 7 R HA 0.836 5.176 4.340 -0.000 0.000 0.291 7 R C -1.423 175.075 176.300 0.331 0.000 1.046 7 R CA -0.736 55.536 56.100 0.288 0.000 0.914 7 R CB 1.203 31.646 30.300 0.238 0.000 1.191 7 R HN 0.860 nan 8.270 nan 0.000 0.435 8 A N 3.590 126.556 122.820 0.245 0.000 2.454 8 A HA 0.275 4.595 4.320 -0.000 0.000 0.260 8 A C -0.630 177.063 177.584 0.181 0.000 1.106 8 A CA 0.176 52.350 52.037 0.228 0.000 0.780 8 A CB 0.429 19.480 19.000 0.085 0.000 1.044 8 A HN 0.791 nan 8.150 nan 0.000 0.498 9 D N 1.381 121.953 120.400 0.287 0.000 2.966 9 D HA 0.188 4.828 4.640 -0.000 0.000 0.222 9 D C 0.817 177.304 176.300 0.312 0.000 1.292 9 D CA 0.301 54.456 54.000 0.257 0.000 0.907 9 D CB 1.928 42.950 40.800 0.370 0.000 1.621 9 D HN 0.465 nan 8.370 nan 0.000 0.557 10 S N 2.550 118.346 115.700 0.158 0.000 2.555 10 S HA 0.038 4.508 4.470 -0.000 0.000 0.230 10 S C 0.849 175.646 174.600 0.327 0.000 0.978 10 S CA 0.099 58.448 58.200 0.249 0.000 0.934 10 S CB 0.090 63.373 63.200 0.139 0.000 0.766 10 S HN 0.323 nan 8.310 nan 0.000 0.533 11 R N 2.981 123.642 120.500 0.270 0.000 2.347 11 R HA 0.349 4.688 4.340 -0.000 0.000 0.304 11 R C -2.516 173.876 176.300 0.154 0.000 1.072 11 R CA -1.864 54.343 56.100 0.178 0.000 0.980 11 R CB 0.355 30.711 30.300 0.093 0.000 0.986 11 R HN 0.325 nan 8.270 nan 0.000 0.448 12 P HA 0.136 nan 4.420 nan 0.000 0.276 12 P C -2.262 174.780 177.300 -0.431 0.000 1.261 12 P CA -1.712 61.206 63.100 -0.303 0.000 0.800 12 P CB 0.591 32.232 31.700 -0.098 0.000 1.066 13 P HA -0.179 nan 4.420 nan 0.000 0.215 13 P C 1.024 178.083 177.300 -0.402 0.000 1.153 13 P CA 1.617 64.238 63.100 -0.800 0.000 0.853 13 P CB -0.132 30.855 31.700 -1.189 0.000 0.788 14 D N -0.693 119.550 120.400 -0.262 0.000 2.144 14 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 14 D C 1.946 178.159 176.300 -0.146 0.000 0.984 14 D CA 1.045 54.956 54.000 -0.150 0.000 0.834 14 D CB -0.452 40.295 40.800 -0.089 0.000 0.955 14 D HN 0.344 nan 8.370 nan 0.000 0.465 15 E N -0.175 119.939 120.200 -0.144 0.000 2.107 15 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 15 E C 1.953 178.466 176.600 -0.144 0.000 0.982 15 E CA 0.320 56.653 56.400 -0.113 0.000 0.809 15 E CB 0.131 29.788 29.700 -0.072 0.000 0.756 15 E HN 0.043 nan 8.360 nan 0.000 0.459 16 I N 1.835 122.288 120.570 -0.196 0.000 2.226 16 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 16 I C 2.363 178.353 176.117 -0.212 0.000 1.100 16 I CA 1.189 62.364 61.300 -0.208 0.000 1.374 16 I CB -0.770 37.038 38.000 -0.320 0.000 1.057 16 I HN 0.019 nan 8.210 nan 0.000 0.413 17 K N 0.593 120.815 120.400 -0.297 0.000 2.001 17 K HA -0.263 4.057 4.320 -0.000 0.000 0.214 17 K C 2.222 178.612 176.600 -0.349 0.000 1.050 17 K CA 2.413 58.371 56.287 -0.549 0.000 0.934 17 K CB -0.559 31.702 32.500 -0.398 0.000 0.718 17 K HN 0.459 nan 8.250 nan 0.000 0.443 18 Q N 0.312 119.988 119.800 -0.207 0.000 2.181 18 Q HA -0.082 4.258 4.340 -0.000 0.000 0.205 18 Q C 2.159 178.096 176.000 -0.104 0.000 0.980 18 Q CA 2.241 57.966 55.803 -0.130 0.000 0.862 18 Q CB -0.819 27.864 28.738 -0.091 0.000 0.905 18 Q HN 0.466 nan 8.270 nan 0.000 0.429 19 S N -1.281 114.355 115.700 -0.108 0.000 2.527 19 S HA 0.364 4.834 4.470 -0.000 0.000 0.222 19 S C 1.708 176.273 174.600 -0.058 0.000 0.985 19 S CA 0.679 58.835 58.200 -0.073 0.000 0.921 19 S CB 0.173 63.331 63.200 -0.071 0.000 0.772 19 S HN 1.485 nan 8.310 nan 0.000 0.529 20 G N 0.706 109.454 108.800 -0.086 0.000 2.143 20 G HA2 0.063 4.022 3.960 -0.000 0.000 0.249 20 G HA3 0.063 4.022 3.960 -0.000 0.000 0.249 20 G C 0.417 175.343 174.900 0.043 0.000 0.981 20 G CA -0.103 44.979 45.100 -0.029 0.000 0.665 20 G HN 1.168 nan 8.290 nan 0.000 0.528 21 G N -1.655 107.154 108.800 0.015 0.000 2.320 21 G HA2 0.408 4.368 3.960 -0.000 0.000 0.274 21 G HA3 0.408 4.368 3.960 -0.000 0.000 0.274 21 G C -0.923 173.937 174.900 -0.067 0.000 1.324 21 G CA -0.430 44.693 45.100 0.039 0.000 0.957 21 G HN 1.022 nan 8.290 nan 0.000 0.481 22 L N 1.510 122.678 121.223 -0.091 0.000 2.261 22 L HA 0.567 4.907 4.340 -0.000 0.000 0.289 22 L C 0.422 177.262 176.870 -0.050 0.000 1.059 22 L CA -0.507 54.268 54.840 -0.109 0.000 0.816 22 L CB 1.108 43.088 42.059 -0.131 0.000 1.191 22 L HN 0.389 nan 8.230 nan 0.000 0.431 23 M N 4.189 123.756 119.600 -0.055 0.000 2.478 23 M HA 0.512 4.992 4.480 -0.000 0.000 0.327 23 M C -2.306 173.919 176.300 -0.124 0.000 1.187 23 M CA -2.627 52.631 55.300 -0.071 0.000 1.022 23 M CB 1.095 33.651 32.600 -0.073 0.000 1.629 23 M HN 0.121 nan 8.290 nan 0.000 0.461 24 P HA 0.203 nan 4.420 nan 0.000 0.272 24 P C -0.104 176.932 177.300 -0.440 0.000 1.223 24 P CA -0.422 62.535 63.100 -0.238 0.000 0.784 24 P CB 0.469 32.098 31.700 -0.117 0.000 0.923 38 N N 4.829 123.541 118.700 0.019 0.000 2.497 38 N HA 0.448 5.188 4.740 -0.000 0.000 0.268 38 N C -1.424 174.111 175.510 0.042 0.000 1.171 38 N CA 0.035 53.106 53.050 0.036 0.000 0.948 38 N CB 0.689 39.206 38.487 0.049 0.000 1.069 38 N HN 0.636 nan 8.380 nan 0.000 0.460 39 I N 3.177 123.775 120.570 0.046 0.000 2.420 39 I HA 0.236 4.406 4.170 -0.000 0.000 0.282 39 I C -0.456 175.751 176.117 0.150 0.000 1.019 39 I CA -0.625 60.707 61.300 0.053 0.000 1.130 39 I CB 1.249 39.218 38.000 -0.051 0.000 1.262 39 I HN 0.485 nan 8.210 nan 0.000 0.454 40 N N 6.141 124.998 118.700 0.260 0.000 2.572 40 N HA 0.138 4.878 4.740 -0.000 0.000 0.287 40 N C 0.004 175.592 175.510 0.129 0.000 1.136 40 N CA -0.439 52.727 53.050 0.193 0.000 0.900 40 N CB 2.070 40.635 38.487 0.130 0.000 1.484 40 N HN 0.449 nan 8.380 nan 0.000 0.526 41 L N 5.294 126.472 121.223 -0.075 0.000 1.994 41 L HA -0.041 4.298 4.340 -0.000 0.000 0.208 41 L C 1.909 178.681 176.870 -0.163 0.000 1.071 41 L CA 1.893 56.466 54.840 -0.445 0.000 0.745 41 L CB -1.156 40.565 42.059 -0.564 0.000 0.892 41 L HN 0.708 nan 8.230 nan 0.000 0.431 42 Y N 0.898 121.019 120.300 -0.297 0.000 2.040 42 Y HA -0.341 4.209 4.550 -0.000 0.000 0.275 42 Y C 2.402 178.245 175.900 -0.095 0.000 1.171 42 Y CA 2.301 60.252 58.100 -0.247 0.000 1.123 42 Y CB -0.738 37.510 38.460 -0.353 0.000 0.963 42 Y HN 0.359 nan 8.280 nan 0.000 0.493 43 D N -1.489 118.868 120.400 -0.070 0.000 2.144 43 D HA -0.198 4.442 4.640 -0.000 0.000 0.199 43 D C 2.326 178.581 176.300 -0.076 0.000 0.984 43 D CA 1.619 55.550 54.000 -0.115 0.000 0.834 43 D CB -0.623 40.182 40.800 0.009 0.000 0.955 43 D HN 0.616 nan 8.370 nan 0.000 0.465 44 H N 0.410 119.424 119.070 -0.094 0.000 2.353 44 H HA -0.035 4.521 4.556 -0.000 0.000 0.300 44 H C 1.715 176.985 175.328 -0.095 0.000 1.090 44 H CA 1.667 57.677 56.048 -0.064 0.000 1.327 44 H CB 0.214 29.925 29.762 -0.085 0.000 1.383 44 H HN 0.088 nan 8.280 nan 0.000 0.508 45 A N 1.592 124.249 122.820 -0.272 0.000 2.014 45 A HA 0.011 4.330 4.320 -0.000 0.000 0.218 45 A C 1.693 179.151 177.584 -0.210 0.000 1.163 45 A CA 0.124 51.999 52.037 -0.271 0.000 0.652 45 A CB -0.171 18.782 19.000 -0.079 0.000 0.808 45 A HN 0.348 nan 8.150 nan 0.000 0.449 54 R N 3.957 124.405 120.500 -0.087 0.000 3.209 54 R HA -0.066 4.274 4.340 -0.000 0.000 0.307 54 R C 0.581 177.028 176.300 0.245 0.000 0.723 54 R CA 0.782 56.868 56.100 -0.023 0.000 1.087 54 R CB -0.310 29.928 30.300 -0.102 0.000 0.904 54 R HN 1.116 nan 8.270 nan 0.000 0.383 55 H N -0.896 118.278 119.070 0.173 0.000 2.985 55 H HA 0.326 4.882 4.556 -0.000 0.000 0.246 55 H C -0.579 174.865 175.328 0.192 0.000 1.181 55 H CA -0.790 55.378 56.048 0.201 0.000 0.972 55 H CB 0.083 29.905 29.762 0.100 0.000 2.016 55 H HN 0.323 nan 8.280 nan 0.000 0.672 56 D N 1.361 122.058 120.400 0.496 0.000 2.340 56 D HA 0.108 4.748 4.640 -0.000 0.000 0.251 56 D C -0.141 176.353 176.300 0.324 0.000 1.080 56 D CA -0.042 54.150 54.000 0.318 0.000 0.971 56 D CB 0.886 41.808 40.800 0.204 0.000 1.137 56 D HN 0.229 nan 8.370 nan 0.000 0.475 57 D N 0.321 120.832 120.400 0.185 0.000 2.723 57 D HA -0.176 4.464 4.640 -0.000 0.000 0.236 57 D C 0.977 177.391 176.300 0.190 0.000 1.138 57 D CA 1.216 55.320 54.000 0.173 0.000 0.676 57 D CB -1.142 39.772 40.800 0.190 0.000 1.069 57 D HN 0.873 nan 8.370 nan 0.000 0.430 58 G N -1.386 107.459 108.800 0.074 0.000 2.175 58 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.244 58 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.244 58 G C -0.041 174.703 174.900 -0.260 0.000 0.982 58 G CA 0.487 45.538 45.100 -0.081 0.000 0.641 58 G HN 0.439 nan 8.290 nan 0.000 0.527 59 Y N -1.159 118.995 120.300 -0.244 0.000 2.570 59 Y HA 0.686 5.236 4.550 -0.000 0.000 0.345 59 Y C 0.140 175.850 175.900 -0.316 0.000 1.014 59 Y CA -1.157 56.693 58.100 -0.417 0.000 1.063 59 Y CB 2.412 40.356 38.460 -0.860 0.000 1.272 59 Y HN 0.104 nan 8.280 nan 0.000 0.477 60 V N 1.864 121.777 119.914 -0.002 0.000 2.487 60 V HA 0.400 4.520 4.120 -0.000 0.000 0.298 60 V C -0.587 175.596 176.094 0.148 0.000 1.028 60 V CA -0.936 61.433 62.300 0.115 0.000 0.860 60 V CB 1.686 33.558 31.823 0.082 0.000 0.991 60 V HN 0.851 nan 8.190 nan 0.000 0.427 61 S N 3.314 119.155 115.700 0.235 0.000 2.584 61 S HA 0.704 5.174 4.470 -0.000 0.000 0.273 61 S C 0.260 174.951 174.600 0.153 0.000 1.311 61 S CA -0.495 57.832 58.200 0.213 0.000 1.034 61 S CB 1.409 64.738 63.200 0.215 0.000 0.939 61 S HN 0.999 nan 8.310 nan 0.000 0.513 62 T N -1.059 113.578 114.554 0.138 0.000 2.864 62 T HA 0.724 5.074 4.350 -0.000 0.000 0.299 62 T C -0.622 174.161 174.700 0.139 0.000 1.166 62 T CA -0.805 61.376 62.100 0.136 0.000 1.007 62 T CB 1.457 70.390 68.868 0.108 0.000 1.219 62 T HN 0.378 nan 8.240 nan 0.000 0.506 63 S N 0.333 116.139 115.700 0.177 0.000 2.607 63 S HA 0.510 4.980 4.470 -0.000 0.000 0.303 63 S C 1.284 176.023 174.600 0.232 0.000 1.086 63 S CA -1.000 57.305 58.200 0.176 0.000 0.995 63 S CB 1.103 64.402 63.200 0.165 0.000 1.084 63 S HN 0.898 nan 8.310 nan 0.000 0.507 64 I N -0.330 120.349 120.570 0.181 0.000 3.735 64 I HA 0.288 4.458 4.170 -0.000 0.000 0.310 64 I C 0.348 176.603 176.117 0.229 0.000 1.270 64 I CA -0.095 61.320 61.300 0.192 0.000 1.207 64 I CB -0.257 37.810 38.000 0.112 0.000 1.013 64 I HN 0.412 nan 8.210 nan 0.000 0.452 65 S N -0.200 115.608 115.700 0.179 0.000 2.547 65 S HA 0.332 4.802 4.470 -0.000 0.000 0.270 65 S C 0.027 174.335 174.600 -0.488 0.000 1.150 65 S CA -0.849 57.271 58.200 -0.132 0.000 0.850 65 S CB 1.954 65.103 63.200 -0.086 0.000 1.118 65 S HN 0.102 nan 8.310 nan 0.000 0.461 66 L N 2.340 122.936 121.223 -1.044 0.000 1.989 66 L HA 0.082 4.422 4.340 -0.000 0.000 0.211 66 L C 3.152 179.871 176.870 -0.252 0.000 1.071 66 L CA 2.994 57.351 54.840 -0.806 0.000 0.749 66 L CB -1.548 40.102 42.059 -0.681 0.000 0.890 66 L HN 1.019 nan 8.230 nan 0.000 0.431 67 R N -0.864 119.522 120.500 -0.191 0.000 2.105 67 R HA -0.115 4.225 4.340 -0.000 0.000 0.239 67 R C 2.363 178.645 176.300 -0.030 0.000 1.135 67 R CA 1.840 57.889 56.100 -0.084 0.000 0.967 67 R CB -1.896 28.345 30.300 -0.099 0.000 0.861 67 R HN 0.604 nan 8.270 nan 0.000 0.442 68 S N 0.031 115.710 115.700 -0.035 0.000 2.353 68 S HA -0.060 4.409 4.470 -0.000 0.000 0.222 68 S C 2.529 177.164 174.600 0.059 0.000 1.035 68 S CA 1.395 59.603 58.200 0.013 0.000 1.025 68 S CB -0.495 62.721 63.200 0.027 0.000 0.902 68 S HN 0.861 nan 8.310 nan 0.000 0.440 69 A N 1.192 124.063 122.820 0.085 0.000 1.902 69 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 69 A C 1.969 179.658 177.584 0.174 0.000 1.181 69 A CA 1.942 54.064 52.037 0.142 0.000 0.623 69 A CB -1.094 18.035 19.000 0.216 0.000 0.818 69 A HN 0.622 nan 8.150 nan 0.000 0.443 70 H N 0.020 119.119 119.070 0.049 0.000 2.353 70 H HA -0.083 4.473 4.556 -0.000 0.000 0.298 70 H C 1.860 177.226 175.328 0.064 0.000 1.103 70 H CA 2.035 58.123 56.048 0.067 0.000 1.293 70 H CB -0.407 29.345 29.762 -0.016 0.000 1.372 70 H HN 0.405 nan 8.280 nan 0.000 0.501 71 L N -0.794 120.524 121.223 0.160 0.000 2.027 71 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 71 L C 2.889 179.791 176.870 0.054 0.000 1.074 71 L CA 0.837 55.711 54.840 0.057 0.000 0.745 71 L CB -0.314 41.745 42.059 -0.000 0.000 0.898 71 L HN 0.065 nan 8.230 nan 0.000 0.433 72 V N 0.047 119.988 119.914 0.045 0.000 2.282 72 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 72 V C 2.470 178.536 176.094 -0.047 0.000 1.057 72 V CA 2.200 64.501 62.300 0.001 0.000 1.032 72 V CB -1.221 30.609 31.823 0.011 0.000 0.645 72 V HN 0.627 nan 8.190 nan 0.000 0.447 73 G N -1.958 106.823 108.800 -0.032 0.000 2.448 73 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 73 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 73 G C 1.478 176.283 174.900 -0.157 0.000 1.135 73 G CA 0.266 45.211 45.100 -0.259 0.000 0.784 73 G HN 0.409 nan 8.290 nan 0.000 0.543 74 Q N 0.567 120.424 119.800 0.096 0.000 2.119 74 Q HA -0.060 4.280 4.340 -0.000 0.000 0.201 74 Q C 2.806 178.825 176.000 0.031 0.000 0.972 74 Q CA 1.821 57.702 55.803 0.131 0.000 0.847 74 Q CB -0.502 28.313 28.738 0.128 0.000 0.903 74 Q HN 0.616 nan 8.270 nan 0.000 0.433 75 T N -2.373 112.172 114.554 -0.014 0.000 3.039 75 T HA 0.194 4.544 4.350 -0.000 0.000 0.250 75 T C 1.951 176.612 174.700 -0.065 0.000 1.052 75 T CA 0.222 62.305 62.100 -0.028 0.000 1.125 75 T CB 0.046 68.900 68.868 -0.023 0.000 0.908 75 T HN 0.073 nan 8.240 nan 0.000 0.473 76 I N 0.457 120.956 120.570 -0.118 0.000 2.731 76 I HA 0.232 4.402 4.170 -0.000 0.000 0.260 76 I C 1.442 177.426 176.117 -0.221 0.000 1.138 76 I CA 0.821 62.028 61.300 -0.156 0.000 1.461 76 I CB 0.164 38.061 38.000 -0.172 0.000 1.128 76 I HN 0.107 nan 8.210 nan 0.000 0.438 77 L N 0.175 121.193 121.223 -0.342 0.000 2.769 77 L HA 0.314 4.654 4.340 -0.000 0.000 0.240 77 L C 1.146 177.901 176.870 -0.192 0.000 1.163 77 L CA -0.330 54.222 54.840 -0.479 0.000 0.962 77 L CB -0.403 41.066 42.059 -0.984 0.000 1.258 77 L HN 0.097 nan 8.230 nan 0.000 0.513 78 S N 1.013 116.674 115.700 -0.065 0.000 2.519 78 S HA 0.457 4.926 4.470 -0.000 0.000 0.320 78 S C 1.237 175.888 174.600 0.085 0.000 1.179 78 S CA 0.577 58.812 58.200 0.059 0.000 1.173 78 S CB -0.232 nan 63.200 nan 0.000 1.224 78 S HN 0.503 nan 8.310 nan 0.000 0.542 79 G N 1.854 110.741 108.800 0.146 0.000 3.468 79 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.219 79 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.219 79 G C -0.069 174.965 174.900 0.224 0.000 0.968 79 G CA -0.563 44.640 45.100 0.171 0.000 0.851 79 G HN 0.708 nan 8.290 nan 0.000 0.524 80 H N 1.335 120.427 119.070 0.037 0.000 2.640 80 H HA 0.550 5.105 4.556 -0.000 0.000 0.297 80 H C 1.849 177.149 175.328 -0.047 0.000 1.073 80 H CA 0.148 56.210 56.048 0.024 0.000 1.305 80 H CB 1.650 31.454 29.762 0.069 0.000 1.404 80 H HN 0.360 nan 8.280 nan 0.000 0.459 81 S N 3.315 118.958 115.700 -0.096 0.000 2.400 81 S HA -0.139 4.331 4.470 -0.000 0.000 0.234 81 S C 1.130 175.400 174.600 -0.550 0.000 1.049 81 S CA 1.644 59.539 58.200 -0.509 0.000 1.039 81 S CB 0.037 nan 63.200 nan 0.000 0.856 81 S HN 0.522 nan 8.310 nan 0.000 0.465 82 T N 0.235 114.647 114.554 -0.237 0.000 2.928 82 T HA 0.598 4.947 4.350 -0.000 0.000 0.296 82 T C -0.864 173.795 174.700 -0.068 0.000 1.000 82 T CA -0.467 61.472 62.100 -0.268 0.000 0.989 82 T CB 1.300 70.020 68.868 -0.246 0.000 1.005 82 T HN 0.484 nan 8.240 nan 0.000 0.442 83 Y N 1.033 121.162 120.300 -0.285 0.000 2.876 83 Y HA 0.875 5.425 4.550 -0.000 0.000 0.317 83 Y C -1.910 173.694 175.900 -0.492 0.000 1.369 83 Y CA -1.683 56.292 58.100 -0.208 0.000 1.101 83 Y CB 1.068 39.472 38.460 -0.092 0.000 1.346 83 Y HN 0.526 nan 8.280 nan 0.000 0.505 84 Y N 0.348 120.749 120.300 0.168 0.000 2.524 84 Y HA 0.644 5.194 4.550 -0.000 0.000 0.347 84 Y C -0.919 174.987 175.900 0.011 0.000 1.005 84 Y CA -1.254 56.785 58.100 -0.101 0.000 1.025 84 Y CB 2.414 40.608 38.460 -0.443 0.000 1.275 84 Y HN 0.453 nan 8.280 nan 0.000 0.460 85 I N 3.469 124.109 120.570 0.116 0.000 2.390 85 I HA 0.259 4.429 4.170 -0.000 0.000 0.283 85 I C -1.245 175.014 176.117 0.237 0.000 1.016 85 I CA -0.716 60.725 61.300 0.235 0.000 1.151 85 I CB 0.606 38.752 38.000 0.243 0.000 1.293 85 I HN 0.490 nan 8.210 nan 0.000 0.458 86 Y N 5.135 125.654 120.300 0.366 0.000 2.304 86 Y HA 0.363 4.913 4.550 -0.000 0.000 0.328 86 Y C 0.347 176.381 175.900 0.223 0.000 1.123 86 Y CA -0.490 57.802 58.100 0.319 0.000 1.218 86 Y CB 1.276 39.877 38.460 0.236 0.000 1.207 86 Y HN 0.189 nan 8.280 nan 0.000 0.495 87 V N 5.682 125.764 119.914 0.280 0.000 2.427 87 V HA 0.439 4.559 4.120 -0.000 0.000 0.286 87 V C -0.229 175.838 176.094 -0.045 0.000 1.034 87 V CA -0.747 61.558 62.300 0.008 0.000 0.893 87 V CB 1.125 32.986 31.823 0.064 0.000 0.982 87 V HN 0.547 nan 8.190 nan 0.000 0.452 88 I N 3.264 123.717 120.570 -0.194 0.000 2.582 88 I HA 0.720 4.890 4.170 -0.000 0.000 0.292 88 I C 0.335 176.348 176.117 -0.172 0.000 1.066 88 I CA -0.466 60.758 61.300 -0.126 0.000 1.053 88 I CB 2.092 40.053 38.000 -0.066 0.000 1.241 88 I HN 0.686 nan 8.210 nan 0.000 0.421 89 A N 2.914 125.656 122.820 -0.131 0.000 2.287 89 A HA 0.672 4.992 4.320 -0.000 0.000 0.273 89 A C 0.191 177.742 177.584 -0.054 0.000 1.091 89 A CA -0.324 51.673 52.037 -0.066 0.000 0.817 89 A CB 0.280 19.327 19.000 0.078 0.000 1.069 89 A HN 0.726 nan 8.150 nan 0.000 0.492 90 T N -1.049 113.505 114.554 -0.001 0.000 2.897 90 T HA 0.674 5.023 4.350 -0.000 0.000 0.294 90 T C -0.104 174.640 174.700 0.072 0.000 1.004 90 T CA 0.158 62.263 62.100 0.008 0.000 1.106 90 T CB 1.185 70.052 68.868 -0.003 0.000 0.949 90 T HN 1.938 nan 8.240 nan 0.000 0.520 91 A N 3.167 126.015 122.820 0.046 0.000 2.586 91 A HA 0.728 5.048 4.320 -0.000 0.000 0.290 91 A C -2.783 174.790 177.584 -0.019 0.000 1.086 91 A CA -1.616 50.481 52.037 0.101 0.000 0.665 91 A CB 0.802 19.993 19.000 0.319 0.000 1.279 91 A HN 0.496 nan 8.150 nan 0.000 0.423 92 P HA 0.021 nan 4.420 nan 0.000 0.252 92 P C 0.376 177.560 177.300 -0.194 0.000 1.265 92 P CA 0.735 63.792 63.100 -0.073 0.000 0.775 92 P CB -0.248 31.478 31.700 0.043 0.000 1.128 93 N N -1.080 117.342 118.700 -0.464 0.000 2.383 93 N HA 0.005 4.745 4.740 -0.000 0.000 0.192 93 N C 0.207 175.528 175.510 -0.314 0.000 1.141 93 N CA 0.300 53.034 53.050 -0.527 0.000 0.851 93 N CB -0.409 37.445 38.487 -1.055 0.000 0.976 93 N HN 0.174 nan 8.380 nan 0.000 0.465 94 M N 0.251 119.621 119.600 -0.383 0.000 2.436 94 M HA 0.426 4.906 4.480 -0.000 0.000 0.331 94 M C -1.338 174.646 176.300 -0.526 0.000 1.135 94 M CA -0.633 54.502 55.300 -0.274 0.000 0.987 94 M CB 1.627 34.144 32.600 -0.138 0.000 1.687 94 M HN -0.232 nan 8.290 nan 0.000 0.445 95 F N 0.919 120.874 119.950 0.009 0.000 2.540 95 F HA 0.335 4.862 4.527 -0.000 0.000 0.317 95 F C 0.369 176.169 175.800 -0.000 0.000 1.104 95 F CA -1.030 56.963 58.000 -0.011 0.000 0.913 95 F CB 1.282 40.262 39.000 -0.033 0.000 1.170 95 F HN 0.512 nan 8.300 nan 0.000 0.450 96 N N 2.558 121.358 118.700 0.166 0.000 2.406 96 N HA 0.049 4.789 4.740 -0.000 0.000 0.265 96 N C 0.820 176.411 175.510 0.136 0.000 1.203 96 N CA 0.281 53.402 53.050 0.118 0.000 0.945 96 N CB 1.224 39.759 38.487 0.081 0.000 1.165 96 N HN 0.498 nan 8.380 nan 0.000 0.485 97 V N 4.042 124.027 119.914 0.118 0.000 2.343 97 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 97 V C 1.831 177.997 176.094 0.120 0.000 1.051 97 V CA 1.401 63.760 62.300 0.098 0.000 1.036 97 V CB -0.432 31.441 31.823 0.082 0.000 0.654 97 V HN 0.652 nan 8.190 nan 0.000 0.451 98 N N 0.279 119.048 118.700 0.115 0.000 2.223 98 N HA -0.140 4.599 4.740 -0.000 0.000 0.185 98 N C 1.480 177.077 175.510 0.145 0.000 1.016 98 N CA 1.398 54.520 53.050 0.120 0.000 0.863 98 N CB -0.369 38.172 38.487 0.089 0.000 0.983 98 N HN 0.496 nan 8.380 nan 0.000 0.429 99 D N -0.140 120.344 120.400 0.139 0.000 2.162 99 D HA -0.008 4.632 4.640 -0.000 0.000 0.203 99 D C 1.992 178.450 176.300 0.262 0.000 0.967 99 D CA 0.432 54.526 54.000 0.157 0.000 0.840 99 D CB 0.045 40.906 40.800 0.102 0.000 0.972 99 D HN 0.031 nan 8.370 nan 0.000 0.482 100 V N 0.922 120.977 119.914 0.235 0.000 2.346 100 V HA -0.090 4.030 4.120 -0.000 0.000 0.244 100 V C 2.491 178.911 176.094 0.544 0.000 1.037 100 V CA 0.899 63.383 62.300 0.306 0.000 1.029 100 V CB -0.213 31.655 31.823 0.075 0.000 0.663 100 V HN 0.159 nan 8.190 nan 0.000 0.454 101 L N -0.509 120.951 121.223 0.394 0.000 2.240 101 L HA 0.267 4.607 4.340 -0.000 0.000 0.211 101 L C 1.714 178.954 176.870 0.618 0.000 1.106 101 L CA 0.904 56.036 54.840 0.488 0.000 0.793 101 L CB -0.953 41.282 42.059 0.293 0.000 0.927 101 L HN 0.572 nan 8.230 nan 0.000 0.446 102 G N 0.557 109.623 108.800 0.442 0.000 2.556 102 G HA2 -0.431 3.528 3.960 -0.000 0.000 0.283 102 G HA3 -0.431 3.528 3.960 -0.000 0.000 0.283 102 G C 0.912 175.876 174.900 0.107 0.000 1.177 102 G CA 0.485 45.772 45.100 0.311 0.000 0.978 102 G HN 0.329 nan 8.290 nan 0.000 0.554 103 A N -1.427 121.338 122.820 -0.092 0.000 2.070 103 A HA 0.226 4.546 4.320 -0.000 0.000 0.220 103 A C 1.946 179.307 177.584 -0.372 0.000 1.159 103 A CA 2.409 54.249 52.037 -0.328 0.000 0.656 103 A CB -0.402 18.268 19.000 -0.551 0.000 0.800 103 A HN 0.924 nan 8.150 nan 0.000 0.453 104 Y N -0.123 120.215 120.300 0.063 0.000 2.466 104 Y HA 0.252 4.802 4.550 -0.000 0.000 0.272 104 Y C 1.398 177.426 175.900 0.213 0.000 1.169 104 Y CA -0.303 57.850 58.100 0.089 0.000 1.285 104 Y CB -0.538 37.871 38.460 -0.084 0.000 1.078 104 Y HN 0.157 nan 8.280 nan 0.000 0.523 105 S N 3.474 119.323 115.700 0.247 0.000 2.571 105 S HA 0.002 4.472 4.470 -0.000 0.000 0.297 105 S C -1.138 173.546 174.600 0.140 0.000 1.234 105 S CA -1.058 57.262 58.200 0.200 0.000 1.120 105 S CB 0.522 63.807 63.200 0.142 0.000 0.923 105 S HN 0.190 nan 8.310 nan 0.000 0.504 106 P HA -0.023 nan 4.420 nan 0.000 0.222 106 P C -0.157 177.048 177.300 -0.158 0.000 1.153 106 P CA 1.075 64.192 63.100 0.028 0.000 0.798 106 P CB 0.094 31.839 31.700 0.075 0.000 0.796 107 H N -0.424 118.651 119.070 0.008 0.000 2.379 107 H HA 0.217 4.773 4.556 -0.000 0.000 0.229 107 H C -1.803 173.531 175.328 0.010 0.000 1.423 107 H CA -1.247 54.799 56.048 -0.003 0.000 1.375 107 H CB 1.232 30.977 29.762 -0.028 0.000 1.592 107 H HN 0.160 nan 8.280 nan 0.000 0.507 108 P HA -0.003 nan 4.420 nan 0.000 0.236 108 P C 1.191 178.525 177.300 0.056 0.000 1.177 108 P CA 0.848 63.987 63.100 0.065 0.000 0.773 108 P CB 0.077 31.802 31.700 0.041 0.000 0.878 109 D N 1.026 121.458 120.400 0.054 0.000 2.264 109 D HA -0.154 4.486 4.640 -0.000 0.000 0.208 109 D C 1.747 178.080 176.300 0.054 0.000 0.966 109 D CA 0.739 54.767 54.000 0.046 0.000 0.864 109 D CB -0.888 nan 40.800 nan 0.000 0.933 109 D HN 0.339 nan 8.370 nan 0.000 0.499 110 E N -1.215 119.028 120.200 0.072 0.000 2.338 110 E HA 0.115 4.465 4.350 -0.000 0.000 0.197 110 E C 1.718 178.354 176.600 0.060 0.000 1.007 110 E CA 0.711 57.148 56.400 0.061 0.000 0.849 110 E CB -0.311 29.423 29.700 0.057 0.000 0.774 110 E HN 0.702 nan 8.360 nan 0.000 0.506 111 Q N 1.155 120.993 119.800 0.063 0.000 2.451 111 Q HA -0.271 4.069 4.340 -0.000 0.000 0.305 111 Q C -0.058 175.987 176.000 0.075 0.000 1.345 111 Q CA 1.793 57.634 55.803 0.064 0.000 0.854 111 Q CB -2.788 nan 28.738 nan 0.000 1.162 111 Q HN 0.565 nan 8.270 nan 0.000 0.440 112 E N -0.261 119.988 120.200 0.081 0.000 2.301 112 E HA 0.599 4.949 4.350 -0.000 0.000 0.275 112 E C -0.714 175.945 176.600 0.099 0.000 1.030 112 E CA -0.351 56.105 56.400 0.092 0.000 0.852 112 E CB 1.480 31.235 29.700 0.093 0.000 1.060 112 E HN 0.514 nan 8.360 nan 0.000 0.401 113 V N 3.483 123.460 119.914 0.105 0.000 2.444 113 V HA 0.285 4.405 4.120 -0.000 0.000 0.294 113 V C -0.520 175.646 176.094 0.119 0.000 1.022 113 V CA -0.659 61.702 62.300 0.101 0.000 0.850 113 V CB 1.685 33.551 31.823 0.073 0.000 0.992 113 V HN 0.625 nan 8.190 nan 0.000 0.426 114 S N 3.176 118.964 115.700 0.147 0.000 2.501 114 S HA 0.793 5.263 4.470 -0.000 0.000 0.301 114 S C 0.058 174.791 174.600 0.223 0.000 1.096 114 S CA -0.458 57.845 58.200 0.172 0.000 1.063 114 S CB 1.773 65.045 63.200 0.120 0.000 1.042 114 S HN 0.996 nan 8.310 nan 0.000 0.494 115 A N 2.962 125.876 122.820 0.157 0.000 2.249 115 A HA 0.571 4.891 4.320 -0.000 0.000 0.314 115 A C -0.461 177.116 177.584 -0.011 0.000 1.290 115 A CA -0.578 51.495 52.037 0.060 0.000 0.893 115 A CB 0.114 19.116 19.000 0.003 0.000 1.165 115 A HN 0.651 nan 8.150 nan 0.000 0.530 116 L N 3.594 124.757 121.223 -0.101 0.000 2.315 116 L HA 0.582 4.922 4.340 -0.000 0.000 0.283 116 L C 1.038 177.721 176.870 -0.311 0.000 1.089 116 L CA 1.291 55.806 54.840 -0.543 0.000 0.833 116 L CB -0.191 41.598 42.059 -0.450 0.000 1.170 116 L HN 1.547 nan 8.230 nan 0.000 0.442 117 G N 2.897 111.482 108.800 -0.358 0.000 2.162 117 G HA2 0.051 4.011 3.960 -0.000 0.000 0.260 117 G HA3 0.051 4.011 3.960 -0.000 0.000 0.260 117 G C 1.098 175.944 174.900 -0.089 0.000 0.976 117 G CA 0.420 45.425 45.100 -0.158 0.000 0.655 117 G HN 2.209 nan 8.290 nan 0.000 0.533 118 G N -1.249 107.494 108.800 -0.094 0.000 2.660 118 G HA2 0.137 4.097 3.960 -0.000 0.000 0.247 118 G HA3 0.137 4.097 3.960 -0.000 0.000 0.247 118 G C -0.395 174.497 174.900 -0.013 0.000 1.328 118 G CA -0.212 44.864 45.100 -0.040 0.000 0.884 118 G HN 1.290 nan 8.290 nan 0.000 0.531 119 I N 2.118 122.688 120.570 0.000 0.000 2.390 119 I HA 0.359 4.529 4.170 -0.000 0.000 0.283 119 I C -2.132 174.011 176.117 0.044 0.000 1.016 119 I CA -1.974 59.335 61.300 0.015 0.000 1.151 119 I CB 2.198 40.193 38.000 -0.008 0.000 1.293 119 I HN 0.197 nan 8.210 nan 0.000 0.458 120 P HA -0.095 nan 4.420 nan 0.000 0.267 120 P C 0.380 177.771 177.300 0.151 0.000 1.200 120 P CA 0.052 63.232 63.100 0.134 0.000 0.772 120 P CB 0.472 32.281 31.700 0.181 0.000 0.855 121 Y N 3.061 123.386 120.300 0.040 0.000 2.151 121 Y HA -0.305 4.245 4.550 -0.000 0.000 0.284 121 Y C 2.313 178.290 175.900 0.128 0.000 1.166 121 Y CA 2.611 60.752 58.100 0.068 0.000 1.163 121 Y CB -0.941 37.564 38.460 0.075 0.000 0.974 121 Y HN 0.398 nan 8.280 nan 0.000 0.511 122 S N -0.753 115.027 115.700 0.134 0.000 2.419 122 S HA -0.263 4.207 4.470 -0.000 0.000 0.233 122 S C 1.934 176.590 174.600 0.093 0.000 1.016 122 S CA 1.276 59.556 58.200 0.132 0.000 0.974 122 S CB -0.630 62.714 63.200 0.240 0.000 0.786 122 S HN 0.720 nan 8.310 nan 0.000 0.492 123 Q N 0.357 120.061 119.800 -0.162 0.000 2.436 123 Q HA 0.213 4.553 4.340 -0.000 0.000 0.209 123 Q C -0.125 175.751 176.000 -0.207 0.000 0.965 123 Q CA 0.289 55.703 55.803 -0.648 0.000 0.910 123 Q CB -0.096 28.395 28.738 -0.412 0.000 0.980 123 Q HN 0.644 nan 8.270 nan 0.000 0.491 124 I N 1.566 122.106 120.570 -0.050 0.000 2.322 124 I HA -0.043 4.127 4.170 -0.000 0.000 0.292 124 I C 0.367 176.449 176.117 -0.059 0.000 1.060 124 I CA -0.287 61.019 61.300 0.009 0.000 1.309 124 I CB 0.505 38.567 38.000 0.103 0.000 1.415 124 I HN 0.193 nan 8.210 nan 0.000 0.492 125 Y N 7.185 127.245 120.300 -0.399 0.000 2.220 125 Y HA 0.143 4.693 4.550 -0.000 0.000 0.291 125 Y C 1.148 176.721 175.900 -0.546 0.000 1.129 125 Y CA 1.171 58.765 58.100 -0.843 0.000 1.161 125 Y CB 0.289 38.246 38.460 -0.839 0.000 0.997 125 Y HN 0.571 nan 8.280 nan 0.000 0.522 126 G N -2.309 106.282 108.800 -0.348 0.000 2.340 126 G HA2 0.377 4.337 3.960 -0.000 0.000 0.299 126 G HA3 0.377 4.337 3.960 -0.000 0.000 0.299 126 G C -2.290 172.503 174.900 -0.178 0.000 1.291 126 G CA -0.449 44.265 45.100 -0.643 0.000 0.841 126 G HN 0.330 nan 8.290 nan 0.000 0.500 127 W N -1.533 119.651 121.300 -0.192 0.000 3.296 127 W HA 0.780 5.440 4.660 -0.000 0.000 0.314 127 W C -1.917 174.454 176.519 -0.246 0.000 1.238 127 W CA -1.832 55.391 57.345 -0.203 0.000 1.193 127 W CB 0.683 29.942 29.460 -0.336 0.000 1.383 127 W HN 0.550 nan 8.180 nan 0.000 0.545 128 Y N 1.807 122.216 120.300 0.183 0.000 2.387 128 Y HA 0.522 5.072 4.550 -0.000 0.000 0.330 128 Y C 0.883 176.826 175.900 0.072 0.000 1.133 128 Y CA -1.106 57.051 58.100 0.096 0.000 1.152 128 Y CB 1.446 39.911 38.460 0.007 0.000 1.215 128 Y HN 0.360 nan 8.280 nan 0.000 0.466 129 R N 1.910 122.494 120.500 0.140 0.000 2.297 129 R HA 0.542 4.882 4.340 -0.000 0.000 0.308 129 R C -1.592 174.505 176.300 -0.338 0.000 1.029 129 R CA -0.475 55.480 56.100 -0.241 0.000 0.929 129 R CB 0.829 31.038 30.300 -0.151 0.000 1.046 129 R HN 0.538 nan 8.270 nan 0.000 0.461 130 V N 3.183 122.720 119.914 -0.629 0.000 2.370 130 V HA 0.398 4.518 4.120 -0.000 0.000 0.283 130 V C 0.195 175.926 176.094 -0.606 0.000 1.023 130 V CA -0.482 61.404 62.300 -0.689 0.000 0.857 130 V CB 1.105 32.178 31.823 -1.250 0.000 0.985 130 V HN 0.933 nan 8.190 nan 0.000 0.443 131 H N 2.441 121.295 119.070 -0.360 0.000 2.589 131 H HA 0.643 5.199 4.556 -0.000 0.000 0.335 131 H C 0.008 175.281 175.328 -0.092 0.000 1.019 131 H CA -1.173 54.699 56.048 -0.293 0.000 1.213 131 H CB 0.732 30.408 29.762 -0.142 0.000 1.472 131 H HN 0.825 nan 8.280 nan 0.000 0.508 132 F N 2.087 121.998 119.950 -0.065 0.000 3.079 132 F HA -0.231 4.296 4.527 -0.000 0.000 0.274 132 F C 1.916 177.721 175.800 0.008 0.000 0.940 132 F CA 2.095 60.090 58.000 -0.007 0.000 0.932 132 F CB -1.524 37.473 39.000 -0.004 0.000 0.891 132 F HN 1.693 nan 8.300 nan 0.000 0.722 133 G N -2.194 106.665 108.800 0.098 0.000 2.241 133 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 133 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 133 G C 0.008 174.979 174.900 0.118 0.000 0.998 133 G CA -0.178 45.006 45.100 0.139 0.000 0.621 133 G HN 0.753 nan 8.290 nan 0.000 0.519 134 V N 2.423 122.370 119.914 0.054 0.000 2.368 134 V HA 0.580 4.700 4.120 -0.000 0.000 0.266 134 V C 0.815 176.869 176.094 -0.067 0.000 1.045 134 V CA -0.526 61.796 62.300 0.037 0.000 0.899 134 V CB 1.297 33.147 31.823 0.045 0.000 1.006 134 V HN 0.507 nan 8.190 nan 0.000 0.470 135 L N 5.125 126.307 121.223 -0.069 0.000 2.513 135 L HA 0.211 4.551 4.340 -0.000 0.000 0.272 135 L C 0.616 177.438 176.870 -0.081 0.000 1.187 135 L CA 0.602 55.336 54.840 -0.176 0.000 0.895 135 L CB 0.109 42.042 42.059 -0.209 0.000 1.147 135 L HN 0.616 nan 8.230 nan 0.000 0.483 139 L N 0.868 122.039 121.223 -0.086 0.000 2.305 139 L HA 0.871 5.211 4.340 -0.000 0.000 0.281 139 L C 0.330 176.954 176.870 -0.410 0.000 1.085 139 L CA 0.173 54.727 54.840 -0.478 0.000 0.813 139 L CB 0.860 42.587 42.059 -0.554 0.000 1.157 139 L HN 0.853 nan 8.230 nan 0.000 0.436 140 H N 4.041 122.774 119.070 -0.562 0.000 2.597 140 H HA 0.572 5.128 4.556 -0.000 0.000 0.303 140 H C -0.280 174.455 175.328 -0.989 0.000 1.057 140 H CA -1.005 54.652 56.048 -0.653 0.000 1.261 140 H CB 0.307 29.716 29.762 -0.589 0.000 1.397 140 H HN 0.696 nan 8.280 nan 0.000 0.461 141 R N 2.585 122.649 120.500 -0.726 0.000 2.491 141 R HA 0.057 4.397 4.340 -0.000 0.000 0.283 141 R C -0.331 175.522 176.300 -0.745 0.000 1.072 141 R CA -0.499 55.130 56.100 -0.785 0.000 1.048 141 R CB 0.529 30.496 30.300 -0.556 0.000 0.983 141 R HN 0.799 nan 8.270 nan 0.000 0.450 142 N N 1.650 119.900 118.700 -0.750 0.000 2.458 142 N HA -0.009 4.731 4.740 -0.000 0.000 0.270 142 N C 0.887 176.286 175.510 -0.186 0.000 1.102 142 N CA -0.217 52.567 53.050 -0.442 0.000 0.967 142 N CB 1.048 39.326 38.487 -0.348 0.000 1.078 142 N HN 0.354 nan 8.380 nan 0.000 0.471 143 R N 3.160 123.633 120.500 -0.044 0.000 2.148 143 R HA 0.073 4.412 4.340 -0.000 0.000 0.227 143 R C 1.555 177.896 176.300 0.070 0.000 1.103 143 R CA 1.831 57.950 56.100 0.031 0.000 0.983 143 R CB -0.779 29.573 30.300 0.087 0.000 0.874 143 R HN 0.667 nan 8.270 nan 0.000 0.451 144 G N -0.954 107.859 108.800 0.021 0.000 2.598 144 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.215 144 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.215 144 G C 0.007 174.927 174.900 0.034 0.000 1.131 144 G CA 0.097 45.216 45.100 0.032 0.000 0.785 144 G HN 0.385 nan 8.290 nan 0.000 0.539 145 Y N 1.726 121.963 120.300 -0.106 0.000 2.480 145 Y HA 0.439 4.989 4.550 -0.000 0.000 0.338 145 Y C 0.071 176.039 175.900 0.115 0.000 1.220 145 Y CA -0.776 57.324 58.100 0.001 0.000 1.430 145 Y CB 0.657 39.081 38.460 -0.060 0.000 1.311 145 Y HN -0.113 nan 8.280 nan 0.000 0.575 146 R N 5.197 125.373 120.500 -0.540 0.000 2.467 146 R HA 0.103 4.443 4.340 -0.000 0.000 0.299 146 R C -0.110 175.821 176.300 -0.614 0.000 1.120 146 R CA -0.513 55.356 56.100 -0.385 0.000 0.940 146 R CB 1.028 31.228 30.300 -0.166 0.000 1.161 146 R HN 0.858 nan 8.270 nan 0.000 0.506 147 D N 1.962 122.046 120.400 -0.527 0.000 2.097 147 D HA -0.057 4.583 4.640 -0.000 0.000 0.197 147 D C 1.462 177.742 176.300 -0.033 0.000 0.984 147 D CA 1.480 55.359 54.000 -0.203 0.000 0.826 147 D CB 0.555 41.456 40.800 0.169 0.000 0.973 147 D HN 0.318 nan 8.370 nan 0.000 0.460 148 R N -1.052 119.431 120.500 -0.029 0.000 2.081 148 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 148 R C 2.273 178.553 176.300 -0.033 0.000 1.131 148 R CA 1.191 57.285 56.100 -0.010 0.000 0.960 148 R CB -0.554 29.743 30.300 -0.004 0.000 0.856 148 R HN 0.338 nan 8.270 nan 0.000 0.436 149 Y N 0.347 120.522 120.300 -0.208 0.000 2.070 149 Y HA -0.297 4.253 4.550 -0.000 0.000 0.280 149 Y C 1.838 177.547 175.900 -0.318 0.000 1.148 149 Y CA 1.623 59.529 58.100 -0.322 0.000 1.125 149 Y CB -0.449 37.714 38.460 -0.494 0.000 0.975 149 Y HN -0.014 nan 8.280 nan 0.000 0.492 150 Y N -0.730 119.521 120.300 -0.082 0.000 2.373 150 Y HA -0.102 4.448 4.550 -0.000 0.000 0.293 150 Y C 2.725 178.586 175.900 -0.064 0.000 1.129 150 Y CA 1.418 59.466 58.100 -0.087 0.000 1.226 150 Y CB -0.602 37.897 38.460 0.065 0.000 1.000 150 Y HN 0.074 nan 8.280 nan 0.000 0.549 151 S N -0.514 115.233 115.700 0.079 0.000 2.453 151 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 151 S C 1.648 176.238 174.600 -0.016 0.000 1.005 151 S CA 0.577 58.807 58.200 0.051 0.000 0.949 151 S CB -0.329 62.906 63.200 0.058 0.000 0.774 151 S HN 0.531 nan 8.310 nan 0.000 0.510 152 N N 0.688 119.339 118.700 -0.082 0.000 2.314 152 N HA 0.149 4.889 4.740 -0.000 0.000 0.200 152 N C -0.523 174.902 175.510 -0.142 0.000 1.135 152 N CA 0.054 53.040 53.050 -0.108 0.000 0.835 152 N CB 0.226 38.636 38.487 -0.129 0.000 0.989 152 N HN 0.301 nan 8.380 nan 0.000 0.478 153 L N -0.031 121.117 121.223 -0.126 0.000 2.323 153 L HA 0.493 4.833 4.340 -0.000 0.000 0.265 153 L C -0.715 176.135 176.870 -0.033 0.000 1.012 153 L CA -0.895 53.880 54.840 -0.109 0.000 0.820 153 L CB 2.030 43.995 42.059 -0.156 0.000 1.334 153 L HN -0.055 nan 8.230 nan 0.000 0.427 154 D N 0.393 120.773 120.400 -0.033 0.000 2.566 154 D HA 0.417 5.057 4.640 -0.000 0.000 0.254 154 D C -0.577 175.698 176.300 -0.042 0.000 1.090 154 D CA -0.552 53.432 54.000 -0.026 0.000 1.034 154 D CB 2.605 43.387 40.800 -0.030 0.000 1.434 154 D HN 0.087 nan 8.370 nan 0.000 0.509 155 I N 1.226 121.762 120.570 -0.057 0.000 2.948 155 I HA 0.033 4.203 4.170 -0.000 0.000 0.290 155 I C 0.781 176.809 176.117 -0.149 0.000 1.226 155 I CA 0.330 61.563 61.300 -0.111 0.000 1.413 155 I CB 0.231 38.182 38.000 -0.083 0.000 1.352 155 I HN 0.380 nan 8.210 nan 0.000 0.597 156 A N 8.227 130.873 122.820 -0.291 0.000 2.477 156 A HA 0.388 4.708 4.320 -0.000 0.000 0.246 156 A C -2.152 175.327 177.584 -0.175 0.000 1.078 156 A CA -0.995 50.860 52.037 -0.303 0.000 0.770 156 A CB -0.869 17.697 19.000 -0.723 0.000 1.011 156 A HN 0.538 nan 8.150 nan 0.000 0.494 157 P HA 0.159 nan 4.420 nan 0.000 0.269 157 P C 0.700 177.969 177.300 -0.052 0.000 1.215 157 P CA 0.438 63.510 63.100 -0.046 0.000 0.780 157 P CB 0.903 32.588 31.700 -0.025 0.000 0.898 158 A N 2.711 125.445 122.820 -0.144 0.000 2.019 158 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 158 A C 2.162 179.225 177.584 -0.867 0.000 1.164 158 A CA 1.792 53.617 52.037 -0.353 0.000 0.644 158 A CB -1.435 17.349 19.000 -0.361 0.000 0.805 158 A HN 0.584 nan 8.150 nan 0.000 0.449 159 A N -0.310 122.119 122.820 -0.652 0.000 2.121 159 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 159 A C 1.509 178.961 177.584 -0.219 0.000 1.154 159 A CA 1.620 53.332 52.037 -0.542 0.000 0.679 159 A CB -0.358 18.589 19.000 -0.089 0.000 0.795 159 A HN 0.423 nan 8.150 nan 0.000 0.458 160 D N -0.781 119.606 120.400 -0.023 0.000 2.323 160 D HA 0.035 4.675 4.640 -0.000 0.000 0.209 160 D C 1.862 178.265 176.300 0.171 0.000 0.973 160 D CA 1.195 55.322 54.000 0.212 0.000 0.874 160 D CB -0.106 40.928 40.800 0.390 0.000 0.930 160 D HN 0.443 nan 8.370 nan 0.000 0.521 161 G N -0.732 108.045 108.800 -0.039 0.000 2.656 161 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.211 161 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.211 161 G C 1.075 175.861 174.900 -0.189 0.000 1.137 161 G CA -0.134 44.675 45.100 -0.485 0.000 0.802 161 G HN 0.125 nan 8.290 nan 0.000 0.527 162 Y N 1.749 121.995 120.300 -0.090 0.000 2.139 162 Y HA -0.154 4.396 4.550 -0.000 0.000 0.282 162 Y C 2.878 178.963 175.900 0.308 0.000 1.179 162 Y CA 0.796 58.908 58.100 0.021 0.000 1.161 162 Y CB -0.995 37.248 38.460 -0.362 0.000 0.970 162 Y HN 0.196 nan 8.280 nan 0.000 0.511 163 G N -0.914 108.105 108.800 0.365 0.000 2.534 163 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.217 163 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.217 163 G C 1.265 176.332 174.900 0.278 0.000 1.128 163 G CA 0.429 45.766 45.100 0.395 0.000 0.784 163 G HN 0.407 nan 8.290 nan 0.000 0.542 164 L N 0.415 121.711 121.223 0.122 0.000 2.667 164 L HA 0.329 4.669 4.340 -0.000 0.000 0.232 164 L C 2.740 179.594 176.870 -0.026 0.000 1.138 164 L CA 0.128 54.974 54.840 0.010 0.000 0.921 164 L CB 0.237 42.177 42.059 -0.198 0.000 1.180 164 L HN 0.180 nan 8.230 nan 0.000 0.487 165 A N 0.879 123.723 122.820 0.040 0.000 1.892 165 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 165 A C 1.937 179.243 177.584 -0.463 0.000 1.188 165 A CA 1.686 53.545 52.037 -0.296 0.000 0.631 165 A CB -0.759 17.973 19.000 -0.448 0.000 0.822 165 A HN 0.591 nan 8.150 nan 0.000 0.447 166 G N -2.688 106.047 108.800 -0.108 0.000 2.149 166 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.235 166 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.235 166 G C -0.059 174.830 174.900 -0.018 0.000 1.018 166 G CA -0.007 45.123 45.100 0.051 0.000 0.728 166 G HN 0.382 nan 8.290 nan 0.000 0.508 167 F N 0.592 120.481 119.950 -0.102 0.000 2.545 167 F HA 0.406 4.933 4.527 -0.000 0.000 0.348 167 F C -0.955 174.941 175.800 0.160 0.000 1.163 167 F CA -1.741 56.025 58.000 -0.389 0.000 1.331 167 F CB -0.114 38.171 39.000 -1.192 0.000 1.138 167 F HN -0.068 nan 8.300 nan 0.000 0.602 168 P HA -0.023 nan 4.420 nan 0.000 0.268 168 P C -1.867 175.669 177.300 0.393 0.000 1.208 168 P CA -0.807 62.467 63.100 0.291 0.000 0.777 168 P CB 0.024 31.831 31.700 0.179 0.000 0.875 169 P HA -0.212 nan 4.420 nan 0.000 0.218 169 P C 1.038 178.481 177.300 0.238 0.000 1.146 169 P CA 1.622 64.869 63.100 0.245 0.000 0.813 169 P CB -0.084 31.678 31.700 0.104 0.000 0.778 170 E N -1.269 119.028 120.200 0.162 0.000 2.250 170 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 170 E C 0.807 177.439 176.600 0.052 0.000 0.986 170 E CA 0.123 56.575 56.400 0.086 0.000 0.849 170 E CB -1.234 28.489 29.700 0.037 0.000 0.797 170 E HN 0.249 nan 8.360 nan 0.000 0.482 171 H N 2.050 121.045 119.070 -0.124 0.000 3.094 171 H HA 0.105 4.661 4.556 -0.000 0.000 0.320 171 H C 1.543 176.580 175.328 -0.486 0.000 1.000 171 H CA 1.475 57.285 56.048 -0.396 0.000 1.413 171 H CB 0.939 30.305 29.762 -0.660 0.000 1.405 171 H HN 0.211 nan 8.280 nan 0.000 0.586 172 R N 4.339 124.782 120.500 -0.096 0.000 2.211 172 R HA -0.121 4.219 4.340 -0.000 0.000 0.240 172 R C 2.462 178.405 176.300 -0.596 0.000 1.144 172 R CA 1.740 57.666 56.100 -0.288 0.000 0.992 172 R CB -1.368 nan 30.300 nan 0.000 0.869 172 R HN 0.775 nan 8.270 nan 0.000 0.462 173 A N -0.205 121.757 122.820 -1.430 0.000 1.908 173 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 173 A C 2.276 179.456 177.584 -0.672 0.000 1.181 173 A CA 1.305 52.398 52.037 -1.573 0.000 0.627 173 A CB -0.764 16.208 19.000 -3.381 0.000 0.818 173 A HN 0.845 nan 8.150 nan 0.000 0.445 174 W N -0.706 120.340 121.300 -0.423 0.000 2.525 174 W HA -0.008 4.652 4.660 -0.000 0.000 0.259 174 W C 1.959 178.472 176.519 -0.009 0.000 1.253 174 W CA 0.519 57.810 57.345 -0.091 0.000 1.262 174 W CB 0.072 29.498 29.460 -0.055 0.000 1.122 174 W HN 0.213 nan 8.180 nan 0.000 0.607 175 R N -0.110 120.472 120.500 0.137 0.000 2.468 175 R HA 0.167 4.507 4.340 -0.000 0.000 0.280 175 R C -0.180 176.177 176.300 0.094 0.000 0.963 175 R CA 0.157 56.325 56.100 0.113 0.000 1.083 175 R CB 0.244 30.582 30.300 0.064 0.000 1.200 175 R HN 0.129 nan 8.270 nan 0.000 0.541 176 E N 0.433 120.704 120.200 0.119 0.000 2.336 176 E HA 0.209 4.559 4.350 -0.000 0.000 0.267 176 E C -0.806 175.892 176.600 0.163 0.000 0.906 176 E CA -0.773 55.710 56.400 0.138 0.000 0.781 176 E CB 1.956 31.756 29.700 0.167 0.000 1.261 176 E HN 0.024 nan 8.360 nan 0.000 0.436 177 E N 2.313 122.514 120.200 0.002 0.000 2.354 177 E HA 0.065 4.415 4.350 -0.000 0.000 0.269 177 E C -1.642 174.671 176.600 -0.479 0.000 1.036 177 E CA -1.375 54.880 56.400 -0.243 0.000 0.876 177 E CB 0.977 30.533 29.700 -0.239 0.000 1.009 177 E HN 0.326 nan 8.360 nan 0.000 0.416 178 P HA -0.007 nan 4.420 nan 0.000 0.245 178 P C 0.841 177.814 177.300 -0.545 0.000 1.203 178 P CA 0.366 62.943 63.100 -0.872 0.000 0.792 178 P CB 0.204 31.139 31.700 -1.276 0.000 0.997 179 W N 0.707 121.904 121.300 -0.171 0.000 2.421 179 W HA -0.091 4.569 4.660 -0.000 0.000 0.270 179 W C 2.397 179.110 176.519 0.322 0.000 1.233 179 W CA 0.724 58.172 57.345 0.173 0.000 1.226 179 W CB -1.425 28.111 29.460 0.126 0.000 1.121 179 W HN -0.100 nan 8.180 nan 0.000 0.579 180 I N 0.343 121.122 120.570 0.348 0.000 2.248 180 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 180 I C 1.919 178.268 176.117 0.387 0.000 1.107 180 I CA 2.512 63.999 61.300 0.312 0.000 1.373 180 I CB -1.491 36.623 38.000 0.190 0.000 1.055 180 I HN 0.047 nan 8.210 nan 0.000 0.418 181 H N -1.078 118.091 119.070 0.165 0.000 2.539 181 H HA 0.226 4.782 4.556 -0.000 0.000 0.269 181 H C 1.036 176.269 175.328 -0.157 0.000 0.980 181 H CA 0.776 56.822 56.048 -0.003 0.000 1.152 181 H CB -0.178 29.541 29.762 -0.073 0.000 1.407 181 H HN 0.879 nan 8.280 nan 0.000 0.564 182 H N -1.005 118.238 119.070 0.288 0.000 2.916 182 H HA 0.490 5.046 4.556 -0.000 0.000 0.262 182 H C 0.492 175.936 175.328 0.193 0.000 1.178 182 H CA 0.067 56.270 56.048 0.258 0.000 1.090 182 H CB 0.640 30.607 29.762 0.341 0.000 1.657 182 H HN 0.191 nan 8.280 nan 0.000 0.601 183 A N 2.421 125.365 122.820 0.207 0.000 2.515 183 A HA 0.221 4.541 4.320 -0.000 0.000 0.263 183 A C -2.057 175.360 177.584 -0.278 0.000 1.096 183 A CA -0.951 50.977 52.037 -0.183 0.000 0.769 183 A CB -0.192 18.756 19.000 -0.088 0.000 1.040 183 A HN 0.093 nan 8.150 nan 0.000 0.505 184 P HA 0.208 nan 4.420 nan 0.000 0.268 184 P C -2.500 174.651 177.300 -0.248 0.000 1.208 184 P CA -0.920 62.020 63.100 -0.267 0.000 0.777 184 P CB -0.302 31.234 31.700 -0.273 0.000 0.875 185 P HA -0.028 nan 4.420 nan 0.000 0.263 185 P C 1.123 178.352 177.300 -0.119 0.000 1.175 185 P CA 1.647 64.685 63.100 -0.105 0.000 0.761 185 P CB -0.052 31.612 31.700 -0.060 0.000 0.794 186 G N 1.289 110.029 108.800 -0.100 0.000 2.267 186 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 186 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 186 G C 0.185 175.012 174.900 -0.122 0.000 0.998 186 G CA 0.081 45.130 45.100 -0.085 0.000 0.620 186 G HN 0.677 nan 8.290 nan 0.000 0.529 187 c N 1.731 120.181 118.600 -0.250 0.000 2.452 187 c HA 0.748 5.318 4.570 -0.000 0.000 0.379 187 c C 1.486 175.435 174.090 -0.236 0.000 1.275 187 c CA 0.366 56.449 56.329 -0.411 0.000 2.056 187 c CB 0.127 41.951 42.510 -1.145 0.000 2.506 187 c HN 2.157 nan 8.230 nan 0.000 0.560 199 c N 1.757 120.349 118.600 -0.013 0.000 2.413 199 c HA -0.101 4.469 4.570 -0.000 0.000 0.277 199 c C 2.234 176.328 174.090 0.005 0.000 1.228 199 c CA 1.934 58.241 56.329 -0.037 0.000 1.731 199 c CB -0.789 41.702 42.510 -0.031 0.000 2.042 199 c HN 0.599 nan 8.230 nan 0.000 0.468 200 D N 0.302 120.728 120.400 0.043 0.000 2.144 200 D HA -0.007 4.633 4.640 -0.000 0.000 0.199 200 D C 2.502 178.828 176.300 0.044 0.000 0.984 200 D CA 1.862 55.900 54.000 0.063 0.000 0.834 200 D CB -0.626 40.216 40.800 0.071 0.000 0.955 200 D HN 0.827 nan 8.370 nan 0.000 0.465 201 E N 1.409 121.626 120.200 0.028 0.000 2.058 201 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 201 E C 2.132 178.744 176.600 0.020 0.000 0.997 201 E CA 1.709 58.123 56.400 0.022 0.000 0.801 201 E CB -0.866 nan 29.700 nan 0.000 0.746 201 E HN 0.144 nan 8.360 nan 0.000 0.450 202 K N -0.558 119.846 120.400 0.006 0.000 2.103 202 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 202 K C 2.724 179.333 176.600 0.015 0.000 1.052 202 K CA 1.324 57.612 56.287 0.001 0.000 0.945 202 K CB -0.900 31.582 32.500 -0.030 0.000 0.722 202 K HN 0.673 nan 8.250 nan 0.000 0.443 203 T N 0.613 115.181 114.554 0.023 0.000 2.720 203 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 203 T C 1.970 176.704 174.700 0.057 0.000 1.037 203 T CA 1.976 64.108 62.100 0.054 0.000 1.144 203 T CB -0.311 68.612 68.868 0.092 0.000 0.864 203 T HN 0.354 nan 8.240 nan 0.000 0.444 204 Q N 1.576 121.407 119.800 0.051 0.000 2.020 204 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 204 Q C 2.450 178.478 176.000 0.045 0.000 0.982 204 Q CA 2.460 58.291 55.803 0.048 0.000 0.838 204 Q CB -0.663 28.100 28.738 0.042 0.000 0.899 204 Q HN 0.596 nan 8.270 nan 0.000 0.423 205 S N -0.653 115.073 115.700 0.042 0.000 2.423 205 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 205 S C 1.967 176.605 174.600 0.063 0.000 1.014 205 S CA 0.980 59.208 58.200 0.046 0.000 0.965 205 S CB -0.446 62.776 63.200 0.036 0.000 0.785 205 S HN 0.425 nan 8.310 nan 0.000 0.495 206 L N 1.123 122.387 121.223 0.068 0.000 2.109 206 L HA 0.111 4.451 4.340 -0.000 0.000 0.207 206 L C 2.943 179.892 176.870 0.131 0.000 1.086 206 L CA 1.066 55.965 54.840 0.098 0.000 0.760 206 L CB -0.959 41.153 42.059 0.088 0.000 0.910 206 L HN 0.528 nan 8.230 nan 0.000 0.437 207 G N -0.705 108.147 108.800 0.087 0.000 2.403 207 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 207 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 207 G C 1.589 176.552 174.900 0.106 0.000 1.154 207 G CA 0.651 45.791 45.100 0.067 0.000 0.784 207 G HN 0.149 nan 8.290 nan 0.000 0.538 208 V N 0.886 120.849 119.914 0.081 0.000 2.295 208 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 208 V C 2.711 178.869 176.094 0.107 0.000 1.049 208 V CA 2.224 64.570 62.300 0.076 0.000 1.024 208 V CB -0.347 31.507 31.823 0.051 0.000 0.648 208 V HN 0.399 nan 8.190 nan 0.000 0.447 209 K N -0.597 119.872 120.400 0.116 0.000 2.057 209 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 209 K C 2.195 178.887 176.600 0.153 0.000 1.049 209 K CA 2.022 58.377 56.287 0.113 0.000 0.931 209 K CB -0.295 32.267 32.500 0.104 0.000 0.714 209 K HN 0.408 nan 8.250 nan 0.000 0.440 210 F N 1.655 121.645 119.950 0.066 0.000 2.102 210 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 210 F C 1.963 177.829 175.800 0.110 0.000 1.105 210 F CA 1.103 59.161 58.000 0.097 0.000 1.239 210 F CB -0.476 38.591 39.000 0.110 0.000 0.991 210 F HN 0.042 nan 8.300 nan 0.000 0.474 211 L N 0.843 122.319 121.223 0.421 0.000 2.083 211 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 211 L C 1.969 178.933 176.870 0.156 0.000 1.083 211 L CA 2.396 57.409 54.840 0.288 0.000 0.752 211 L CB -1.278 40.881 42.059 0.166 0.000 0.899 211 L HN 0.306 nan 8.230 nan 0.000 0.433 212 D N -0.818 119.642 120.400 0.100 0.000 2.097 212 D HA -0.209 4.431 4.640 -0.000 0.000 0.195 212 D C 1.959 178.264 176.300 0.008 0.000 0.989 212 D CA 1.591 55.620 54.000 0.047 0.000 0.827 212 D CB -0.008 40.815 40.800 0.038 0.000 0.966 212 D HN 0.529 nan 8.370 nan 0.000 0.456 213 E N -1.183 119.009 120.200 -0.015 0.000 2.106 213 E HA -0.196 4.153 4.350 -0.000 0.000 0.192 213 E C 1.897 178.428 176.600 -0.114 0.000 0.984 213 E CA 0.697 57.051 56.400 -0.076 0.000 0.806 213 E CB -0.289 29.350 29.700 -0.103 0.000 0.750 213 E HN 0.453 nan 8.360 nan 0.000 0.458 214 Y N 2.054 122.233 120.300 -0.202 0.000 2.163 214 Y HA -0.227 4.323 4.550 -0.000 0.000 0.288 214 Y C 2.254 178.112 175.900 -0.071 0.000 1.136 214 Y CA 1.810 59.811 58.100 -0.166 0.000 1.147 214 Y CB -0.064 38.313 38.460 -0.138 0.000 0.987 214 Y HN -0.034 nan 8.280 nan 0.000 0.509 215 Q N -0.986 118.795 119.800 -0.032 0.000 2.170 215 Q HA -0.213 4.127 4.340 -0.000 0.000 0.203 215 Q C 2.538 178.418 176.000 -0.200 0.000 0.976 215 Q CA 1.638 57.388 55.803 -0.089 0.000 0.858 215 Q CB -0.342 28.405 28.738 0.015 0.000 0.907 215 Q HN 0.450 nan 8.270 nan 0.000 0.433 216 S N 0.606 116.208 115.700 -0.163 0.000 2.382 216 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 216 S C 1.670 176.142 174.600 -0.214 0.000 1.027 216 S CA 1.231 59.339 58.200 -0.154 0.000 0.991 216 S CB 0.087 63.227 63.200 -0.100 0.000 0.823 216 S HN 0.243 nan 8.310 nan 0.000 0.469 217 K N 0.307 120.541 120.400 -0.277 0.000 2.057 217 K HA 0.031 4.351 4.320 -0.000 0.000 0.206 217 K C 2.044 178.445 176.600 -0.332 0.000 1.050 217 K CA 1.380 57.503 56.287 -0.274 0.000 0.935 217 K CB -0.303 32.023 32.500 -0.291 0.000 0.715 217 K HN 0.236 nan 8.250 nan 0.000 0.439 218 V N 3.013 122.671 119.914 -0.426 0.000 2.427 218 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 218 V C 2.125 177.918 176.094 -0.501 0.000 1.051 218 V CA 1.730 63.782 62.300 -0.414 0.000 1.048 218 V CB -0.542 31.107 31.823 -0.290 0.000 0.666 218 V HN 0.377 nan 8.190 nan 0.000 0.456 219 K N 0.804 120.906 120.400 -0.497 0.000 2.217 219 K HA -0.169 4.151 4.320 -0.000 0.000 0.202 219 K C 2.224 178.509 176.600 -0.525 0.000 1.051 219 K CA 1.198 57.034 56.287 -0.751 0.000 0.952 219 K CB -0.329 31.785 32.500 -0.642 0.000 0.736 219 K HN 0.343 nan 8.250 nan 0.000 0.453 220 R N 1.551 121.855 120.500 -0.326 0.000 2.091 220 R HA -0.223 4.117 4.340 -0.000 0.000 0.238 220 R C 2.457 178.584 176.300 -0.289 0.000 1.136 220 R CA 2.019 57.986 56.100 -0.223 0.000 0.959 220 R CB -0.099 30.098 30.300 -0.173 0.000 0.856 220 R HN 0.240 nan 8.270 nan 0.000 0.437 221 Q N 0.647 120.181 119.800 -0.443 0.000 2.016 221 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 221 Q C 1.950 177.665 176.000 -0.476 0.000 0.978 221 Q CA 1.765 57.231 55.803 -0.561 0.000 0.833 221 Q CB -0.141 27.916 28.738 -1.135 0.000 0.895 221 Q HN 0.364 nan 8.270 nan 0.000 0.427 222 I N -0.027 120.214 120.570 -0.550 0.000 2.252 222 I HA -0.151 4.018 4.170 -0.000 0.000 0.245 222 I C 1.821 177.625 176.117 -0.520 0.000 1.102 222 I CA 1.124 62.104 61.300 -0.534 0.000 1.385 222 I CB -1.206 36.426 38.000 -0.612 0.000 1.064 222 I HN 0.173 nan 8.210 nan 0.000 0.414 223 F N 1.666 121.313 119.950 -0.505 0.000 2.367 223 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 223 F C 2.880 178.580 175.800 -0.167 0.000 1.094 223 F CA 0.764 58.524 58.000 -0.399 0.000 1.409 223 F CB -1.497 37.358 39.000 -0.242 0.000 1.064 223 F HN 0.150 nan 8.300 nan 0.000 0.528 224 S N -0.095 115.610 115.700 0.007 0.000 2.355 224 S HA -0.098 4.372 4.470 -0.000 0.000 0.222 224 S C 2.502 177.120 174.600 0.029 0.000 1.031 224 S CA 1.146 59.348 58.200 0.003 0.000 0.993 224 S CB -1.412 61.757 63.200 -0.052 0.000 0.859 224 S HN 0.312 nan 8.310 nan 0.000 0.453 225 G N 0.597 109.400 108.800 0.005 0.000 2.469 225 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 225 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 225 G C 1.199 176.235 174.900 0.226 0.000 1.150 225 G CA 0.969 46.117 45.100 0.080 0.000 0.763 225 G HN 0.552 nan 8.290 nan 0.000 0.561 226 Y N 0.710 121.043 120.300 0.054 0.000 2.569 226 Y HA 0.042 4.592 4.550 -0.000 0.000 0.293 226 Y C 2.499 178.409 175.900 0.017 0.000 1.144 226 Y CA 0.559 58.688 58.100 0.049 0.000 1.321 226 Y CB -0.056 38.452 38.460 0.079 0.000 0.982 226 Y HN 0.371 nan 8.280 nan 0.000 0.558 227 Q N -1.232 118.667 119.800 0.165 0.000 2.155 227 Q HA 0.104 4.444 4.340 -0.000 0.000 0.220 227 Q C 1.327 177.359 176.000 0.054 0.000 0.819 227 Q CA 0.247 56.101 55.803 0.084 0.000 1.032 227 Q CB 0.380 29.156 28.738 0.063 0.000 1.151 227 Q HN 0.294 nan 8.270 nan 0.000 0.487 228 S N -0.162 115.573 115.700 0.058 0.000 2.631 228 S HA -0.055 4.414 4.470 -0.000 0.000 0.217 228 S C 1.085 175.702 174.600 0.027 0.000 0.958 228 S CA 0.353 58.574 58.200 0.035 0.000 0.920 228 S CB 0.053 63.273 63.200 0.034 0.000 0.776 228 S HN 0.352 nan 8.310 nan 0.000 0.517 229 D N 1.375 121.791 120.400 0.027 0.000 2.305 229 D HA 0.070 4.710 4.640 -0.000 0.000 0.206 229 D C 0.626 176.934 176.300 0.013 0.000 0.974 229 D CA -0.283 53.726 54.000 0.015 0.000 0.871 229 D CB -0.552 40.252 40.800 0.008 0.000 0.947 229 D HN 0.461 nan 8.370 nan 0.000 0.516 230 I N 1.416 121.995 120.570 0.016 0.000 2.752 230 I HA -0.027 4.143 4.170 -0.000 0.000 0.289 230 I C 0.123 176.251 176.117 0.017 0.000 1.197 230 I CA 0.626 61.934 61.300 0.013 0.000 1.432 230 I CB 0.325 38.333 38.000 0.013 0.000 1.359 230 I HN -0.078 nan 8.210 nan 0.000 0.571 231 D N 5.069 125.480 120.400 0.020 0.000 2.358 231 D HA 0.160 4.800 4.640 -0.000 0.000 0.253 231 D C 0.639 176.963 176.300 0.039 0.000 1.288 231 D CA -0.397 53.622 54.000 0.032 0.000 0.950 231 D CB 1.336 42.155 40.800 0.032 0.000 1.197 231 D HN 0.477 nan 8.370 nan 0.000 0.550 232 T N 1.569 116.151 114.554 0.047 0.000 2.746 232 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 232 T C 1.615 176.349 174.700 0.056 0.000 1.039 232 T CA 0.993 63.119 62.100 0.043 0.000 1.142 232 T CB -0.265 68.630 68.868 0.046 0.000 0.866 232 T HN 0.542 nan 8.240 nan 0.000 0.444 233 H N 2.012 121.080 119.070 -0.003 0.000 2.387 233 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 233 H C 2.262 177.588 175.328 -0.004 0.000 1.090 233 H CA 1.700 57.746 56.048 -0.003 0.000 1.332 233 H CB -0.062 29.699 29.762 -0.003 0.000 1.386 233 H HN 0.374 nan 8.280 nan 0.000 0.516 234 N N 0.728 119.449 118.700 0.036 0.000 2.453 234 N HA -0.078 4.662 4.740 -0.000 0.000 0.183 234 N C 0.785 176.260 175.510 -0.058 0.000 1.041 234 N CA 1.361 54.408 53.050 -0.004 0.000 0.900 234 N CB -0.150 38.357 38.487 0.033 0.000 0.961 234 N HN 0.397 nan 8.380 nan 0.000 0.443 235 R N 0.000 120.461 120.500 -0.065 0.000 2.786 235 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 235 R CA 0.000 56.060 56.100 -0.066 0.000 0.921 235 R CB 0.000 nan 30.300 nan 0.000 0.687 235 R HN 0.000 nan 8.270 nan 0.000 0.535