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 1yq1_1_A DATA FIRST_RESID 2 DATA SEQUENCE PSYKLTYFFF RGLGEPIRLL FHLAGVQFEE VRXNPDQTWL DIKDSTPXKQ DATA SEQUENCE LPVLNIDGFE LPQSGAILRY LARKFGFAGK TPEEEAWVDA VHDLFKDFLA DATA SEQUENCE EFKKFAAERR SGXXXXEVEK FRSEFFLPAR NTYFNILNGL LEKSNSGFLI DATA SEQUENCE GSDITFADLV VVDNLLTLKN YGLFDESEFT KLAALREKVN SYPGIKEYIA DATA SEQUENCE KRPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.411 177.300 0.184 0.000 1.155 2 P CA 0.000 63.169 63.100 0.116 0.000 0.800 2 P CB 0.000 31.762 31.700 0.103 0.000 0.726 3 S N 0.437 116.234 115.700 0.161 0.000 2.501 3 S HA 0.578 5.048 4.470 -0.000 0.000 0.301 3 S C -1.087 173.669 174.600 0.261 0.000 1.096 3 S CA -0.523 57.803 58.200 0.211 0.000 1.063 3 S CB 0.935 64.204 63.200 0.114 0.000 1.042 3 S HN 0.368 nan 8.310 nan 0.000 0.494 4 Y N 2.271 122.628 120.300 0.094 0.000 2.595 4 Y HA 0.351 4.901 4.550 -0.000 0.000 0.336 4 Y C 0.675 176.631 175.900 0.093 0.000 0.996 4 Y CA -0.608 57.575 58.100 0.138 0.000 1.260 4 Y CB 0.439 39.007 38.460 0.180 0.000 1.108 4 Y HN 0.379 nan 8.280 nan 0.000 0.509 5 K N 3.208 123.725 120.400 0.195 0.000 2.123 5 K HA 0.616 4.936 4.320 -0.000 0.000 0.259 5 K C -1.361 175.354 176.600 0.191 0.000 0.960 5 K CA -1.230 55.149 56.287 0.153 0.000 0.872 5 K CB 2.427 34.975 32.500 0.079 0.000 1.079 5 K HN 0.388 nan 8.250 nan 0.000 0.440 6 L N 1.085 122.437 121.223 0.214 0.000 2.376 6 L HA 0.333 4.673 4.340 -0.000 0.000 0.275 6 L C -1.098 175.844 176.870 0.119 0.000 0.987 6 L CA 0.031 54.991 54.840 0.199 0.000 0.828 6 L CB 2.032 44.276 42.059 0.308 0.000 1.249 6 L HN 0.519 nan 8.230 nan 0.000 0.409 7 T N 4.806 119.395 114.554 0.059 0.000 2.767 7 T HA 0.643 4.993 4.350 -0.000 0.000 0.284 7 T C -1.346 173.355 174.700 0.003 0.000 0.973 7 T CA -0.134 61.968 62.100 0.004 0.000 0.996 7 T CB 0.800 69.652 68.868 -0.027 0.000 0.927 7 T HN 0.551 nan 8.240 nan 0.000 0.456 8 Y N 1.890 122.027 120.300 -0.271 0.000 2.814 8 Y HA 0.452 5.002 4.550 -0.000 0.000 0.348 8 Y C -1.813 173.808 175.900 -0.464 0.000 1.245 8 Y CA -2.051 55.751 58.100 -0.497 0.000 1.086 8 Y CB 0.637 38.896 38.460 -0.335 0.000 1.373 8 Y HN 0.528 nan 8.280 nan 0.000 0.451 9 F N 2.288 121.635 119.950 -1.005 0.000 2.399 9 F HA 0.270 4.797 4.527 0.000 0.000 0.313 9 F C 1.153 176.805 175.800 -0.246 0.000 1.202 9 F CA -0.215 57.446 58.000 -0.564 0.000 1.192 9 F CB -0.101 38.649 39.000 -0.417 0.000 1.256 9 F HN 0.462 nan 8.300 nan 0.000 0.558 10 F N 0.074 120.217 119.950 0.322 0.000 2.192 10 F HA -0.175 4.352 4.527 -0.000 0.000 0.301 10 F C 1.026 177.032 175.800 0.344 0.000 1.079 10 F CA 0.768 58.942 58.000 0.290 0.000 1.303 10 F CB -0.870 38.286 39.000 0.260 0.000 1.024 10 F HN 0.237 nan 8.300 nan 0.000 0.494 11 F N -1.252 118.936 119.950 0.397 0.000 2.362 11 F HA 0.516 5.043 4.527 0.000 0.000 0.311 11 F C 1.383 177.440 175.800 0.427 0.000 1.161 11 F CA -2.001 56.210 58.000 0.352 0.000 1.085 11 F CB -0.043 39.131 39.000 0.290 0.000 1.311 11 F HN -0.396 nan 8.300 nan 0.000 0.524 12 R N 0.664 121.417 120.500 0.422 0.000 2.082 12 R HA 0.105 4.445 4.340 -0.000 0.000 0.234 12 R C 1.794 178.238 176.300 0.239 0.000 1.136 12 R CA 1.785 58.067 56.100 0.303 0.000 0.935 12 R CB -1.093 29.396 30.300 0.315 0.000 0.842 12 R HN 1.123 nan 8.270 nan 0.000 0.430 13 G N 0.471 109.511 108.800 0.401 0.000 2.660 13 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.338 13 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.338 13 G C 0.557 175.599 174.900 0.235 0.000 1.336 13 G CA 0.733 46.087 45.100 0.424 0.000 0.990 13 G HN 0.305 nan 8.290 nan 0.000 0.537 14 L N 1.677 122.990 121.223 0.151 0.000 2.341 14 L HA 0.341 4.681 4.340 -0.000 0.000 0.214 14 L C 2.953 179.606 176.870 -0.362 0.000 1.115 14 L CA 2.487 57.314 54.840 -0.022 0.000 0.820 14 L CB -0.421 41.675 42.059 0.061 0.000 0.944 14 L HN 0.715 nan 8.230 nan 0.000 0.452 15 G N -1.838 106.383 108.800 -0.966 0.000 2.551 15 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 15 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 15 G C 1.398 176.113 174.900 -0.308 0.000 1.137 15 G CA 0.342 44.927 45.100 -0.859 0.000 0.798 15 G HN 0.281 nan 8.290 nan 0.000 0.536 16 E N 1.524 121.643 120.200 -0.135 0.000 2.086 16 E HA -0.116 4.234 4.350 -0.000 0.000 0.200 16 E C 0.032 176.647 176.600 0.026 0.000 1.012 16 E CA 1.549 57.976 56.400 0.045 0.000 0.812 16 E CB -0.847 28.933 29.700 0.132 0.000 0.743 16 E HN 0.323 nan 8.360 nan 0.000 0.453 17 P HA -0.091 nan 4.420 nan 0.000 0.218 17 P C 1.133 178.372 177.300 -0.102 0.000 1.149 17 P CA 1.178 64.254 63.100 -0.041 0.000 0.817 17 P CB -0.010 31.665 31.700 -0.042 0.000 0.785 18 I N -1.083 119.402 120.570 -0.141 0.000 2.252 18 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 18 I C 2.432 178.435 176.117 -0.191 0.000 1.102 18 I CA 1.367 62.535 61.300 -0.220 0.000 1.385 18 I CB -0.396 37.482 38.000 -0.204 0.000 1.064 18 I HN -0.120 nan 8.210 nan 0.000 0.414 19 R N 0.790 121.250 120.500 -0.067 0.000 2.073 19 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 19 R C 2.334 178.576 176.300 -0.097 0.000 1.134 19 R CA 1.277 57.378 56.100 0.002 0.000 0.952 19 R CB -0.439 29.966 30.300 0.174 0.000 0.850 19 R HN 0.286 nan 8.270 nan 0.000 0.433 20 L N 0.534 121.713 121.223 -0.073 0.000 2.127 20 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 20 L C 2.309 179.093 176.870 -0.144 0.000 1.089 20 L CA 0.655 55.457 54.840 -0.063 0.000 0.757 20 L CB -0.378 41.689 42.059 0.014 0.000 0.899 20 L HN 0.205 nan 8.230 nan 0.000 0.434 21 L N -0.969 120.123 121.223 -0.219 0.000 2.044 21 L HA -0.131 4.209 4.340 -0.000 0.000 0.205 21 L C 2.252 178.935 176.870 -0.313 0.000 1.075 21 L CA 1.704 56.354 54.840 -0.316 0.000 0.747 21 L CB -0.553 41.305 42.059 -0.336 0.000 0.903 21 L HN -0.017 nan 8.230 nan 0.000 0.435 22 F N -0.418 119.294 119.950 -0.396 0.000 2.202 22 F HA -0.231 4.296 4.527 -0.000 0.000 0.301 22 F C 2.606 178.106 175.800 -0.500 0.000 1.082 22 F CA 1.590 59.273 58.000 -0.529 0.000 1.313 22 F CB -0.513 37.881 39.000 -1.011 0.000 1.024 22 F HN 0.292 nan 8.300 nan 0.000 0.495 23 H N -0.920 118.125 119.070 -0.042 0.000 2.306 23 H HA -0.024 4.532 4.556 -0.000 0.000 0.307 23 H C 2.520 177.794 175.328 -0.090 0.000 1.061 23 H CA 1.164 57.181 56.048 -0.052 0.000 1.359 23 H CB -0.997 28.688 29.762 -0.127 0.000 1.407 23 H HN 0.125 nan 8.280 nan 0.000 0.517 24 L N 1.132 122.317 121.223 -0.064 0.000 2.137 24 L HA -0.177 4.163 4.340 -0.000 0.000 0.213 24 L C 2.064 178.773 176.870 -0.268 0.000 1.085 24 L CA 2.015 56.736 54.840 -0.198 0.000 0.760 24 L CB -0.833 40.943 42.059 -0.472 0.000 0.893 24 L HN 0.174 nan 8.230 nan 0.000 0.434 25 A N -0.896 121.728 122.820 -0.328 0.000 1.878 25 A HA 0.270 4.590 4.320 -0.000 0.000 0.213 25 A C 1.866 179.374 177.584 -0.127 0.000 1.192 25 A CA 1.421 53.342 52.037 -0.194 0.000 0.619 25 A CB -0.486 18.256 19.000 -0.430 0.000 0.837 25 A HN 0.774 nan 8.150 nan 0.000 0.446 26 G N -1.601 107.100 108.800 -0.164 0.000 2.168 26 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.197 26 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.197 26 G C 0.403 175.205 174.900 -0.163 0.000 0.997 26 G CA 0.454 45.498 45.100 -0.093 0.000 0.658 26 G HN 1.764 nan 8.290 nan 0.000 0.513 27 V N -0.202 119.524 119.914 -0.313 0.000 2.546 27 V HA 0.694 4.813 4.120 -0.000 0.000 0.284 27 V C 0.528 176.528 176.094 -0.157 0.000 1.050 27 V CA -0.395 61.708 62.300 -0.328 0.000 0.981 27 V CB 1.726 33.160 31.823 -0.649 0.000 0.990 27 V HN 0.388 nan 8.190 nan 0.000 0.474 28 Q N 4.325 124.032 119.800 -0.156 0.000 2.296 28 Q HA 0.445 4.785 4.340 -0.000 0.000 0.262 28 Q C -1.044 174.888 176.000 -0.114 0.000 0.981 28 Q CA -0.239 55.498 55.803 -0.110 0.000 0.905 28 Q CB 0.816 29.498 28.738 -0.094 0.000 1.186 28 Q HN 0.867 nan 8.270 nan 0.000 0.399 29 F N 0.963 120.662 119.950 -0.418 0.000 2.645 29 F HA 0.507 5.034 4.527 -0.000 0.000 0.310 29 F C -1.477 174.136 175.800 -0.312 0.000 1.102 29 F CA -1.285 56.427 58.000 -0.481 0.000 0.952 29 F CB 1.104 39.359 39.000 -1.242 0.000 1.326 29 F HN 0.466 nan 8.300 nan 0.000 0.456 30 E N 1.247 121.205 120.200 -0.403 0.000 2.183 30 E HA 0.455 4.804 4.350 -0.000 0.000 0.271 30 E C -1.493 174.943 176.600 -0.273 0.000 0.919 30 E CA -0.785 55.372 56.400 -0.404 0.000 0.781 30 E CB 2.178 31.779 29.700 -0.165 0.000 1.140 30 E HN 0.751 nan 8.360 nan 0.000 0.402 31 E N 2.061 122.093 120.200 -0.279 0.000 2.216 31 E HA 0.253 4.603 4.350 -0.000 0.000 0.279 31 E C -0.801 175.776 176.600 -0.039 0.000 0.997 31 E CA -0.882 55.476 56.400 -0.071 0.000 0.817 31 E CB 2.144 31.826 29.700 -0.029 0.000 1.096 31 E HN 0.334 nan 8.360 nan 0.000 0.393 32 V N 4.489 124.397 119.914 -0.010 0.000 2.205 32 V HA 0.178 4.298 4.120 -0.000 0.000 0.263 32 V C 0.319 176.357 176.094 -0.094 0.000 1.138 32 V CA -0.507 61.770 62.300 -0.039 0.000 1.059 32 V CB -0.037 31.775 31.823 -0.018 0.000 1.232 32 V HN 0.545 nan 8.190 nan 0.000 0.469 36 P HA -0.025 nan 4.420 nan 0.000 0.223 36 P C -0.212 176.941 177.300 -0.245 0.000 1.151 36 P CA 1.096 63.920 63.100 -0.460 0.000 0.787 36 P CB 0.338 31.652 31.700 -0.644 0.000 0.788 37 D N -0.494 119.826 120.400 -0.132 0.000 2.460 37 D HA 0.074 4.714 4.640 -0.000 0.000 0.229 37 D C 1.123 177.333 176.300 -0.149 0.000 1.170 37 D CA 0.431 54.347 54.000 -0.141 0.000 0.827 37 D CB 0.410 41.138 40.800 -0.119 0.000 0.973 37 D HN 0.195 nan 8.370 nan 0.000 0.496 38 Q N -1.046 118.657 119.800 -0.162 0.000 1.752 38 Q HA 0.024 4.364 4.340 -0.000 0.000 0.169 38 Q C -0.523 175.271 176.000 -0.343 0.000 0.747 38 Q CA 0.064 55.707 55.803 -0.267 0.000 0.814 38 Q CB 0.060 28.730 28.738 -0.114 0.000 1.218 38 Q HN -0.159 nan 8.270 nan 0.000 0.384 39 T N 2.002 116.456 114.554 -0.166 0.000 2.758 39 T HA 0.020 4.370 4.350 -0.000 0.000 0.281 39 T C -0.604 174.026 174.700 -0.117 0.000 0.963 39 T CA 0.283 62.351 62.100 -0.053 0.000 1.201 39 T CB -0.218 68.680 68.868 0.050 0.000 0.906 39 T HN 0.187 nan 8.240 nan 0.000 0.528 40 W N 5.171 126.498 121.300 0.046 0.000 2.368 40 W HA 0.163 4.823 4.660 0.000 0.000 0.316 40 W C 1.520 178.057 176.519 0.030 0.000 1.375 40 W CA -0.917 56.447 57.345 0.032 0.000 1.261 40 W CB 0.232 29.709 29.460 0.028 0.000 1.298 40 W HN 0.455 nan 8.180 nan 0.000 0.539 41 L N 3.324 124.679 121.223 0.220 0.000 2.095 41 L HA -0.351 3.989 4.340 -0.000 0.000 0.229 41 L C 1.217 178.167 176.870 0.133 0.000 1.097 41 L CA 2.365 57.289 54.840 0.141 0.000 0.813 41 L CB -0.883 41.250 42.059 0.123 0.000 0.907 41 L HN 0.470 nan 8.230 nan 0.000 0.445 42 D N -0.897 119.595 120.400 0.152 0.000 2.348 42 D HA -0.087 4.553 4.640 -0.000 0.000 0.216 42 D C 2.159 178.516 176.300 0.096 0.000 0.970 42 D CA 0.366 54.426 54.000 0.100 0.000 0.889 42 D CB 0.105 40.949 40.800 0.073 0.000 0.912 42 D HN 0.340 nan 8.370 nan 0.000 0.524 43 I N 0.448 121.103 120.570 0.140 0.000 2.333 43 I HA -0.130 4.040 4.170 -0.000 0.000 0.246 43 I C 2.198 178.371 176.117 0.094 0.000 1.106 43 I CA 0.859 62.233 61.300 0.123 0.000 1.411 43 I CB -0.669 37.439 38.000 0.180 0.000 1.082 43 I HN 0.018 nan 8.210 nan 0.000 0.420 44 K N 0.845 121.307 120.400 0.102 0.000 2.057 44 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 44 K C 1.946 178.580 176.600 0.057 0.000 1.049 44 K CA 1.576 57.913 56.287 0.083 0.000 0.931 44 K CB -0.083 32.471 32.500 0.089 0.000 0.714 44 K HN 0.149 nan 8.250 nan 0.000 0.440 45 D N 0.402 120.835 120.400 0.055 0.000 2.149 45 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 45 D C 1.301 177.615 176.300 0.024 0.000 0.990 45 D CA 1.506 55.528 54.000 0.037 0.000 0.839 45 D CB 0.029 40.852 40.800 0.038 0.000 0.948 45 D HN 0.291 nan 8.370 nan 0.000 0.460 46 S N -0.754 114.961 115.700 0.025 0.000 2.743 46 S HA 0.092 4.562 4.470 -0.000 0.000 0.230 46 S C 0.426 175.027 174.600 0.001 0.000 0.950 46 S CA -0.452 57.755 58.200 0.011 0.000 0.976 46 S CB 0.066 63.273 63.200 0.013 0.000 0.779 46 S HN -0.078 nan 8.310 nan 0.000 0.487 47 T N 4.271 118.826 114.554 0.003 0.000 2.837 47 T HA 0.464 4.814 4.350 -0.000 0.000 0.285 47 T C -2.332 172.351 174.700 -0.027 0.000 0.984 47 T CA -1.170 60.923 62.100 -0.012 0.000 1.049 47 T CB 1.056 69.924 68.868 0.001 0.000 0.947 47 T HN 0.112 nan 8.240 nan 0.000 0.472 51 Q N 0.886 120.706 119.800 0.033 0.000 2.545 51 Q HA 0.349 4.689 4.340 -0.000 0.000 0.273 51 Q C -1.671 174.345 176.000 0.026 0.000 0.975 51 Q CA -0.797 55.041 55.803 0.057 0.000 0.876 51 Q CB 2.377 31.155 28.738 0.067 0.000 1.472 51 Q HN 0.106 nan 8.270 nan 0.000 0.389 52 L N 3.192 124.424 121.223 0.015 0.000 2.387 52 L HA 0.611 4.951 4.340 -0.000 0.000 0.266 52 L C -1.909 175.025 176.870 0.107 0.000 1.059 52 L CA -1.514 53.303 54.840 -0.039 0.000 0.801 52 L CB 0.343 42.180 42.059 -0.370 0.000 1.223 52 L HN 0.446 nan 8.230 nan 0.000 0.456 53 P HA 0.279 nan 4.420 nan 0.000 0.276 53 P C -1.395 175.888 177.300 -0.028 0.000 1.261 53 P CA -0.284 62.846 63.100 0.051 0.000 0.800 53 P CB 1.455 33.070 31.700 -0.141 0.000 1.066 54 V N 1.480 121.376 119.914 -0.029 0.000 2.569 54 V HA 0.193 4.313 4.120 -0.000 0.000 0.301 54 V C 0.058 176.136 176.094 -0.026 0.000 1.044 54 V CA -0.806 61.462 62.300 -0.053 0.000 0.874 54 V CB 1.595 33.381 31.823 -0.062 0.000 1.002 54 V HN 0.448 nan 8.190 nan 0.000 0.424 55 L N 5.352 126.549 121.223 -0.045 0.000 2.349 55 L HA 0.569 4.909 4.340 -0.000 0.000 0.275 55 L C -0.129 176.733 176.870 -0.013 0.000 1.115 55 L CA 0.705 55.560 54.840 0.025 0.000 0.820 55 L CB 0.741 42.824 42.059 0.040 0.000 1.135 55 L HN 0.653 nan 8.230 nan 0.000 0.445 56 N N 6.163 124.895 118.700 0.053 0.000 2.352 56 N HA 0.432 5.172 4.740 -0.000 0.000 0.291 56 N C -1.117 174.407 175.510 0.024 0.000 1.040 56 N CA -0.225 52.843 53.050 0.031 0.000 0.864 56 N CB 2.123 40.628 38.487 0.029 0.000 1.440 56 N HN 0.593 nan 8.380 nan 0.000 0.483 57 I N 1.742 122.334 120.570 0.037 0.000 2.925 57 I HA 0.090 4.260 4.170 -0.000 0.000 0.296 57 I C -0.822 175.298 176.117 0.004 0.000 1.413 57 I CA -0.304 60.904 61.300 -0.153 0.000 0.932 57 I CB 0.179 37.987 38.000 -0.321 0.000 1.873 57 I HN 0.357 nan 8.210 nan 0.000 0.619 58 D N 3.931 124.351 120.400 0.032 0.000 3.515 58 D HA -0.131 4.509 4.640 -0.000 0.000 0.247 58 D C 1.014 177.355 176.300 0.069 0.000 1.084 58 D CA 1.616 55.645 54.000 0.050 0.000 1.030 58 D CB -0.562 40.264 40.800 0.043 0.000 0.946 58 D HN 0.955 nan 8.370 nan 0.000 0.420 59 G N 1.212 110.043 108.800 0.052 0.000 2.305 59 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.287 59 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.287 59 G C 0.006 174.953 174.900 0.079 0.000 1.036 59 G CA 0.495 45.620 45.100 0.041 0.000 0.887 59 G HN 0.744 nan 8.290 nan 0.000 0.505 60 F N 0.661 120.570 119.950 -0.067 0.000 2.539 60 F HA 0.659 5.186 4.527 -0.000 0.000 0.318 60 F C -0.283 175.453 175.800 -0.106 0.000 1.135 60 F CA -1.400 56.545 58.000 -0.091 0.000 0.915 60 F CB 1.407 40.343 39.000 -0.107 0.000 1.176 60 F HN 0.207 nan 8.300 nan 0.000 0.440 61 E N 6.036 125.716 120.200 -0.867 0.000 2.238 61 E HA 0.583 4.933 4.350 -0.000 0.000 0.267 61 E C -1.871 174.229 176.600 -0.834 0.000 0.887 61 E CA -1.291 54.721 56.400 -0.646 0.000 0.769 61 E CB 3.065 32.562 29.700 -0.339 0.000 1.187 61 E HN 0.565 nan 8.360 nan 0.000 0.416 62 L N 3.973 124.881 121.223 -0.525 0.000 2.415 62 L HA 0.318 4.658 4.340 -0.000 0.000 0.268 62 L C -2.284 174.445 176.870 -0.235 0.000 0.984 62 L CA -1.966 52.626 54.840 -0.413 0.000 0.853 62 L CB 1.851 43.697 42.059 -0.355 0.000 1.215 62 L HN 0.356 nan 8.230 nan 0.000 0.419 63 P HA 0.020 nan 4.420 nan 0.000 0.249 63 P C -0.493 176.758 177.300 -0.083 0.000 1.241 63 P CA 0.371 63.398 63.100 -0.121 0.000 0.781 63 P CB 0.487 32.123 31.700 -0.108 0.000 1.088 64 Q N -0.297 119.448 119.800 -0.092 0.000 2.356 64 Q HA 0.176 4.516 4.340 -0.000 0.000 0.270 64 Q C 1.292 177.252 176.000 -0.067 0.000 1.058 64 Q CA -0.195 55.574 55.803 -0.057 0.000 0.802 64 Q CB 2.358 31.069 28.738 -0.045 0.000 1.303 64 Q HN -0.005 nan 8.270 nan 0.000 0.444 65 S N 1.795 117.474 115.700 -0.034 0.000 2.368 65 S HA -0.202 4.268 4.470 -0.000 0.000 0.226 65 S C 1.581 176.145 174.600 -0.059 0.000 1.044 65 S CA 2.086 60.258 58.200 -0.046 0.000 1.062 65 S CB -0.404 62.811 63.200 0.025 0.000 0.931 65 S HN 0.809 nan 8.310 nan 0.000 0.440 66 G N 0.918 109.722 108.800 0.007 0.000 2.408 66 G HA2 0.168 4.128 3.960 -0.000 0.000 0.217 66 G HA3 0.168 4.128 3.960 -0.000 0.000 0.217 66 G C 1.745 176.500 174.900 -0.242 0.000 1.150 66 G CA 0.900 45.926 45.100 -0.123 0.000 0.776 66 G HN 0.863 nan 8.290 nan 0.000 0.542 67 A N 0.874 123.607 122.820 -0.144 0.000 1.877 67 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 67 A C 2.391 179.876 177.584 -0.165 0.000 1.186 67 A CA 1.286 53.238 52.037 -0.141 0.000 0.620 67 A CB -0.389 18.543 19.000 -0.113 0.000 0.822 67 A HN 0.353 nan 8.150 nan 0.000 0.443 68 I N -0.275 120.194 120.570 -0.169 0.000 2.163 68 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 68 I C 2.469 178.419 176.117 -0.278 0.000 1.085 68 I CA 1.141 62.344 61.300 -0.162 0.000 1.347 68 I CB -0.378 37.532 38.000 -0.149 0.000 1.044 68 I HN 0.315 nan 8.210 nan 0.000 0.408 69 L N 0.123 121.099 121.223 -0.411 0.000 1.955 69 L HA -0.269 4.071 4.340 -0.000 0.000 0.213 69 L C 2.824 179.170 176.870 -0.873 0.000 1.072 69 L CA 1.634 56.064 54.840 -0.683 0.000 0.755 69 L CB -0.651 40.892 42.059 -0.861 0.000 0.888 69 L HN 0.196 nan 8.230 nan 0.000 0.432 70 R N -1.034 118.903 120.500 -0.937 0.000 2.103 70 R HA -0.280 4.060 4.340 -0.000 0.000 0.242 70 R C 2.453 178.572 176.300 -0.303 0.000 1.142 70 R CA 2.076 57.809 56.100 -0.612 0.000 0.960 70 R CB -0.551 29.569 30.300 -0.299 0.000 0.858 70 R HN 0.270 nan 8.270 nan 0.000 0.439 71 Y N 1.174 121.262 120.300 -0.354 0.000 2.030 71 Y HA -0.278 4.272 4.550 -0.000 0.000 0.274 71 Y C 1.895 177.565 175.900 -0.383 0.000 1.153 71 Y CA 2.106 60.041 58.100 -0.276 0.000 1.115 71 Y CB -0.586 37.752 38.460 -0.203 0.000 0.969 71 Y HN 0.031 nan 8.280 nan 0.000 0.488 72 L N -0.313 120.554 121.223 -0.593 0.000 1.976 72 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 72 L C 2.832 179.137 176.870 -0.942 0.000 1.071 72 L CA 1.290 55.468 54.840 -1.104 0.000 0.746 72 L CB -1.407 39.965 42.059 -1.144 0.000 0.890 72 L HN 0.314 nan 8.230 nan 0.000 0.432 73 A N 0.137 122.632 122.820 -0.542 0.000 1.971 73 A HA -0.279 4.041 4.320 -0.000 0.000 0.222 73 A C 2.421 179.957 177.584 -0.081 0.000 1.182 73 A CA 2.057 54.004 52.037 -0.151 0.000 0.649 73 A CB -0.632 18.356 19.000 -0.021 0.000 0.818 73 A HN 0.370 nan 8.150 nan 0.000 0.458 74 R N -0.900 119.480 120.500 -0.200 0.000 2.062 74 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 74 R C 2.275 178.460 176.300 -0.192 0.000 1.136 74 R CA 1.338 57.348 56.100 -0.151 0.000 0.948 74 R CB -0.299 29.908 30.300 -0.155 0.000 0.845 74 R HN 0.411 nan 8.270 nan 0.000 0.430 75 K N -0.045 120.134 120.400 -0.368 0.000 2.097 75 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 75 K C 1.756 178.374 176.600 0.029 0.000 1.049 75 K CA 1.204 57.321 56.287 -0.283 0.000 0.933 75 K CB -0.049 32.135 32.500 -0.526 0.000 0.717 75 K HN 0.111 nan 8.250 nan 0.000 0.442 76 F N -0.142 119.753 119.950 -0.091 0.000 2.743 76 F HA 0.169 4.696 4.527 -0.000 0.000 0.297 76 F C 1.459 177.239 175.800 -0.032 0.000 1.131 76 F CA 0.442 58.456 58.000 0.023 0.000 1.426 76 F CB -0.524 38.549 39.000 0.121 0.000 1.116 76 F HN 0.196 nan 8.300 nan 0.000 0.583 77 G N 0.173 108.988 108.800 0.026 0.000 2.171 77 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.238 77 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.238 77 G C 0.014 174.553 174.900 -0.602 0.000 1.039 77 G CA -0.147 44.776 45.100 -0.295 0.000 0.759 77 G HN 0.306 nan 8.290 nan 0.000 0.501 78 F N -0.834 119.117 119.950 0.002 0.000 2.733 78 F HA 0.599 5.126 4.527 -0.000 0.000 0.380 78 F C 1.403 177.230 175.800 0.047 0.000 1.324 78 F CA 0.108 58.095 58.000 -0.023 0.000 1.178 78 F CB 0.392 39.364 39.000 -0.047 0.000 1.093 78 F HN 0.251 nan 8.300 nan 0.000 0.512 79 A N 0.063 122.983 122.820 0.167 0.000 2.220 79 A HA 0.663 4.983 4.320 -0.000 0.000 0.211 79 A C 1.185 178.788 177.584 0.032 0.000 1.176 79 A CA 0.531 52.693 52.037 0.208 0.000 0.834 79 A CB -0.153 18.954 19.000 0.178 0.000 0.868 79 A HN 0.636 nan 8.150 nan 0.000 0.488 80 G N -1.018 107.774 108.800 -0.013 0.000 2.402 80 G HA2 0.119 4.079 3.960 -0.000 0.000 0.666 80 G HA3 0.119 4.079 3.960 -0.000 0.000 0.666 80 G C -0.173 174.705 174.900 -0.036 0.000 1.402 80 G CA -0.101 44.978 45.100 -0.035 0.000 0.920 80 G HN 0.096 nan 8.290 nan 0.000 0.651 81 K N -0.122 120.254 120.400 -0.041 0.000 1.986 81 K HA 0.262 4.582 4.320 -0.000 0.000 0.215 81 K C 2.161 178.747 176.600 -0.023 0.000 1.033 81 K CA 1.614 57.875 56.287 -0.042 0.000 0.962 81 K CB -0.747 31.727 32.500 -0.043 0.000 0.755 81 K HN 1.051 nan 8.250 nan 0.000 0.444 82 T N -0.562 113.984 114.554 -0.013 0.000 2.860 82 T HA 0.122 4.472 4.350 -0.000 0.000 0.299 82 T C -2.036 172.674 174.700 0.017 0.000 1.045 82 T CA -1.478 60.621 62.100 -0.001 0.000 1.071 82 T CB 0.964 69.832 68.868 -0.000 0.000 0.985 82 T HN -0.090 nan 8.240 nan 0.000 0.537 83 P HA -0.054 nan 4.420 nan 0.000 0.218 83 P C 1.147 178.485 177.300 0.062 0.000 1.148 83 P CA 0.957 64.077 63.100 0.034 0.000 0.822 83 P CB 0.066 31.781 31.700 0.026 0.000 0.784 84 E N -0.681 119.563 120.200 0.074 0.000 2.107 84 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 84 E C 1.982 178.699 176.600 0.196 0.000 0.982 84 E CA 0.885 57.366 56.400 0.135 0.000 0.809 84 E CB -0.620 29.142 29.700 0.104 0.000 0.756 84 E HN 0.364 nan 8.360 nan 0.000 0.459 85 E N 0.697 120.959 120.200 0.104 0.000 2.072 85 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 85 E C 1.781 178.453 176.600 0.121 0.000 0.985 85 E CA 0.908 57.365 56.400 0.095 0.000 0.801 85 E CB 0.083 29.794 29.700 0.019 0.000 0.750 85 E HN 0.280 nan 8.360 nan 0.000 0.452 86 E N 0.049 120.293 120.200 0.075 0.000 2.058 86 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 86 E C 2.024 178.665 176.600 0.067 0.000 0.997 86 E CA 0.980 57.413 56.400 0.054 0.000 0.801 86 E CB -0.161 29.568 29.700 0.048 0.000 0.746 86 E HN 0.283 nan 8.360 nan 0.000 0.450 87 A N 0.286 123.159 122.820 0.088 0.000 1.978 87 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 87 A C 1.663 179.228 177.584 -0.032 0.000 1.170 87 A CA 1.234 53.291 52.037 0.034 0.000 0.636 87 A CB -0.810 18.215 19.000 0.041 0.000 0.810 87 A HN 0.367 nan 8.150 nan 0.000 0.448 88 W N -0.646 120.642 121.300 -0.020 0.000 2.453 88 W HA -0.009 4.651 4.660 -0.000 0.000 0.289 88 W C 2.292 178.781 176.519 -0.050 0.000 1.215 88 W CA 1.203 58.533 57.345 -0.025 0.000 1.297 88 W CB -0.432 29.011 29.460 -0.029 0.000 1.113 88 W HN 0.106 nan 8.180 nan 0.000 0.551 89 V N 0.369 120.331 119.914 0.080 0.000 2.343 89 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 89 V C 1.889 177.914 176.094 -0.116 0.000 1.051 89 V CA 2.200 64.425 62.300 -0.124 0.000 1.036 89 V CB -0.821 30.807 31.823 -0.325 0.000 0.654 89 V HN 0.056 nan 8.190 nan 0.000 0.451 90 D N 0.291 120.674 120.400 -0.028 0.000 2.149 90 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 90 D C 2.202 178.542 176.300 0.068 0.000 0.990 90 D CA 1.705 55.746 54.000 0.067 0.000 0.839 90 D CB -0.223 40.607 40.800 0.050 0.000 0.948 90 D HN 0.467 nan 8.370 nan 0.000 0.460 91 A N 0.579 123.365 122.820 -0.058 0.000 1.897 91 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 91 A C 2.402 179.973 177.584 -0.022 0.000 1.181 91 A CA 1.160 53.120 52.037 -0.130 0.000 0.620 91 A CB -0.822 17.910 19.000 -0.447 0.000 0.821 91 A HN 0.179 nan 8.150 nan 0.000 0.443 92 V N -0.084 119.843 119.914 0.022 0.000 2.490 92 V HA -0.245 3.875 4.120 -0.000 0.000 0.250 92 V C 2.364 178.556 176.094 0.165 0.000 1.061 92 V CA 2.653 65.004 62.300 0.085 0.000 1.064 92 V CB -0.829 31.042 31.823 0.079 0.000 0.670 92 V HN 0.794 nan 8.190 nan 0.000 0.461 93 H N -0.203 118.923 119.070 0.093 0.000 2.321 93 H HA -0.157 4.399 4.556 -0.000 0.000 0.300 93 H C 2.082 177.591 175.328 0.301 0.000 1.087 93 H CA 2.231 58.416 56.048 0.228 0.000 1.319 93 H CB -0.172 29.749 29.762 0.265 0.000 1.379 93 H HN 0.469 nan 8.280 nan 0.000 0.501 94 D N 0.636 121.202 120.400 0.275 0.000 2.123 94 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 94 D C 2.412 178.778 176.300 0.110 0.000 0.992 94 D CA 0.777 54.879 54.000 0.170 0.000 0.833 94 D CB -0.421 40.447 40.800 0.113 0.000 0.954 94 D HN 0.278 nan 8.370 nan 0.000 0.455 95 L N 0.021 121.330 121.223 0.145 0.000 1.989 95 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 95 L C 2.107 179.150 176.870 0.289 0.000 1.071 95 L CA 1.488 56.444 54.840 0.192 0.000 0.749 95 L CB -0.843 41.335 42.059 0.198 0.000 0.890 95 L HN 0.069 nan 8.230 nan 0.000 0.431 96 F N 0.525 120.601 119.950 0.211 0.000 2.087 96 F HA -0.312 4.215 4.527 -0.000 0.000 0.299 96 F C 2.344 178.183 175.800 0.066 0.000 1.100 96 F CA 2.308 60.444 58.000 0.226 0.000 1.226 96 F CB -0.520 38.535 39.000 0.091 0.000 0.983 96 F HN 0.039 nan 8.300 nan 0.000 0.479 97 K N 0.890 121.070 120.400 -0.368 0.000 2.026 97 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 97 K C 1.812 178.239 176.600 -0.289 0.000 1.048 97 K CA 1.961 57.964 56.287 -0.474 0.000 0.929 97 K CB -0.812 31.581 32.500 -0.178 0.000 0.713 97 K HN 0.306 nan 8.250 nan 0.000 0.439 98 D N -0.627 119.702 120.400 -0.119 0.000 2.123 98 D HA -0.180 4.460 4.640 -0.000 0.000 0.196 98 D C 1.696 177.921 176.300 -0.125 0.000 0.992 98 D CA 0.974 54.927 54.000 -0.077 0.000 0.833 98 D CB -0.277 40.524 40.800 0.002 0.000 0.954 98 D HN 0.173 nan 8.370 nan 0.000 0.455 99 F N 1.167 120.932 119.950 -0.308 0.000 2.075 99 F HA -0.153 4.374 4.527 -0.000 0.000 0.297 99 F C 2.113 177.682 175.800 -0.385 0.000 1.113 99 F CA 0.761 58.477 58.000 -0.474 0.000 1.218 99 F CB -0.663 37.670 39.000 -1.111 0.000 0.984 99 F HN -0.082 nan 8.300 nan 0.000 0.472 100 L N 1.502 122.350 121.223 -0.626 0.000 2.010 100 L HA -0.247 4.093 4.340 -0.000 0.000 0.219 100 L C 2.528 179.157 176.870 -0.401 0.000 1.077 100 L CA 2.425 56.917 54.840 -0.580 0.000 0.773 100 L CB -1.619 40.045 42.059 -0.659 0.000 0.892 100 L HN 0.263 nan 8.230 nan 0.000 0.436 101 A N -1.237 121.394 122.820 -0.314 0.000 2.042 101 A HA -0.227 4.093 4.320 -0.000 0.000 0.222 101 A C 2.094 179.563 177.584 -0.193 0.000 1.167 101 A CA 1.937 53.853 52.037 -0.200 0.000 0.649 101 A CB -0.542 18.373 19.000 -0.141 0.000 0.809 101 A HN 0.629 nan 8.150 nan 0.000 0.457 102 E N -1.108 118.930 120.200 -0.271 0.000 2.051 102 E HA -0.095 4.255 4.350 -0.000 0.000 0.189 102 E C 1.753 178.295 176.600 -0.096 0.000 0.979 102 E CA 0.891 57.197 56.400 -0.156 0.000 0.803 102 E CB -0.677 28.921 29.700 -0.171 0.000 0.761 102 E HN 0.657 nan 8.360 nan 0.000 0.451 103 F N 3.170 122.838 119.950 -0.469 0.000 2.120 103 F HA -0.250 4.277 4.527 -0.000 0.000 0.300 103 F C 1.820 177.489 175.800 -0.219 0.000 1.095 103 F CA 1.521 59.338 58.000 -0.306 0.000 1.249 103 F CB -0.021 38.678 39.000 -0.503 0.000 0.995 103 F HN -0.134 nan 8.300 nan 0.000 0.480 104 K N 0.768 120.922 120.400 -0.411 0.000 2.002 104 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 104 K C 2.027 178.423 176.600 -0.339 0.000 1.048 104 K CA 1.575 57.597 56.287 -0.442 0.000 0.930 104 K CB -0.887 31.482 32.500 -0.218 0.000 0.714 104 K HN 0.322 nan 8.250 nan 0.000 0.438 105 K N -0.320 119.961 120.400 -0.199 0.000 2.366 105 K HA -0.160 4.160 4.320 -0.000 0.000 0.202 105 K C 1.839 178.381 176.600 -0.098 0.000 1.045 105 K CA 0.978 57.188 56.287 -0.127 0.000 0.934 105 K CB -0.125 32.340 32.500 -0.059 0.000 0.746 105 K HN 0.045 nan 8.250 nan 0.000 0.470 106 F N 0.323 120.046 119.950 -0.378 0.000 2.289 106 F HA 0.162 4.689 4.527 -0.000 0.000 0.280 106 F C 2.121 177.654 175.800 -0.445 0.000 1.045 106 F CA 0.555 58.297 58.000 -0.431 0.000 1.236 106 F CB -0.915 37.681 39.000 -0.674 0.000 1.116 106 F HN -0.093 nan 8.300 nan 0.000 0.550 107 A N 1.030 123.433 122.820 -0.695 0.000 1.985 107 A HA -0.285 4.035 4.320 -0.000 0.000 0.223 107 A C 2.376 179.710 177.584 -0.416 0.000 1.189 107 A CA 2.752 54.410 52.037 -0.631 0.000 0.658 107 A CB -1.712 16.800 19.000 -0.813 0.000 0.820 107 A HN 0.584 nan 8.150 nan 0.000 0.464 108 A N -0.527 122.076 122.820 -0.362 0.000 1.845 108 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 108 A C 2.012 179.448 177.584 -0.247 0.000 1.195 108 A CA 2.025 53.911 52.037 -0.251 0.000 0.616 108 A CB -0.633 18.244 19.000 -0.205 0.000 0.832 108 A HN 0.659 nan 8.150 nan 0.000 0.443 109 E N -0.511 119.529 120.200 -0.266 0.000 2.409 109 E HA -0.127 4.223 4.350 -0.000 0.000 0.198 109 E C 1.963 178.375 176.600 -0.312 0.000 1.024 109 E CA 0.730 56.989 56.400 -0.236 0.000 0.861 109 E CB -0.135 29.457 29.700 -0.180 0.000 0.788 109 E HN 0.543 nan 8.360 nan 0.000 0.521 110 R N 0.415 120.616 120.500 -0.497 0.000 2.316 110 R HA -0.026 4.314 4.340 -0.000 0.000 0.202 110 R C 0.765 176.888 176.300 -0.296 0.000 1.029 110 R CA 1.107 56.876 56.100 -0.552 0.000 1.018 110 R CB 0.083 29.902 30.300 -0.801 0.000 0.888 110 R HN 0.148 nan 8.270 nan 0.000 0.471 111 R N -1.061 119.303 120.500 -0.227 0.000 2.517 111 R HA 0.136 4.476 4.340 -0.000 0.000 0.434 111 R C -0.888 175.335 176.300 -0.127 0.000 0.884 111 R CA -0.186 55.821 56.100 -0.156 0.000 1.090 111 R CB 0.440 30.654 30.300 -0.143 0.000 1.601 111 R HN 0.018 nan 8.270 nan 0.000 0.579 112 S N 0.169 115.791 115.700 -0.130 0.000 2.438 112 S HA 0.728 5.198 4.470 -0.000 0.000 0.316 112 S C 0.624 175.174 174.600 -0.083 0.000 1.084 112 S CA -0.002 58.136 58.200 -0.104 0.000 1.107 112 S CB 1.548 64.682 63.200 -0.111 0.000 0.981 112 S HN 0.728 nan 8.310 nan 0.000 0.466 119 V N 2.915 122.847 119.914 0.030 0.000 2.056 119 V HA 0.240 4.360 4.120 -0.000 0.000 0.267 119 V C -0.213 175.925 176.094 0.074 0.000 1.535 119 V CA -0.063 62.264 62.300 0.046 0.000 1.475 119 V CB 0.506 32.356 31.823 0.046 0.000 1.441 119 V HN 0.353 nan 8.190 nan 0.000 0.500 120 E N 3.604 123.848 120.200 0.073 0.000 2.323 120 E HA 0.135 4.485 4.350 -0.000 0.000 0.313 120 E C 1.196 177.901 176.600 0.174 0.000 1.236 120 E CA -0.003 56.465 56.400 0.114 0.000 1.333 120 E CB 0.159 29.900 29.700 0.069 0.000 1.138 120 E HN 0.489 nan 8.360 nan 0.000 0.492 121 K N 0.433 120.949 120.400 0.193 0.000 2.366 121 K HA -0.048 4.272 4.320 -0.000 0.000 0.198 121 K C 1.436 178.224 176.600 0.314 0.000 1.044 121 K CA 0.180 56.609 56.287 0.236 0.000 0.973 121 K CB -0.116 32.494 32.500 0.184 0.000 0.767 121 K HN 0.312 nan 8.250 nan 0.000 0.475 122 F N 2.625 122.640 119.950 0.109 0.000 2.126 122 F HA -0.188 4.339 4.527 0.000 0.000 0.299 122 F C 2.234 178.121 175.800 0.145 0.000 1.096 122 F CA 1.248 59.319 58.000 0.118 0.000 1.255 122 F CB -0.292 38.764 39.000 0.094 0.000 0.997 122 F HN -0.060 nan 8.300 nan 0.000 0.479 123 R N -0.051 120.524 120.500 0.125 0.000 2.148 123 R HA -0.086 4.254 4.340 -0.000 0.000 0.227 123 R C 2.356 178.720 176.300 0.106 0.000 1.103 123 R CA 1.408 57.454 56.100 -0.089 0.000 0.983 123 R CB -0.989 29.262 30.300 -0.082 0.000 0.874 123 R HN 0.180 nan 8.270 nan 0.000 0.451 124 S N 0.023 115.866 115.700 0.237 0.000 2.522 124 S HA 0.014 4.484 4.470 -0.000 0.000 0.227 124 S C -0.134 174.578 174.600 0.188 0.000 0.986 124 S CA 0.450 58.739 58.200 0.148 0.000 0.929 124 S CB 0.001 63.389 63.200 0.314 0.000 0.769 124 S HN 0.282 nan 8.310 nan 0.000 0.529 125 E N 0.034 120.400 120.200 0.276 0.000 3.269 125 E HA 0.299 4.649 4.350 -0.000 0.000 0.221 125 E C -0.552 176.239 176.600 0.318 0.000 1.113 125 E CA -0.153 56.422 56.400 0.291 0.000 1.385 125 E CB 0.274 30.196 29.700 0.370 0.000 1.345 125 E HN 0.506 nan 8.360 nan 0.000 0.435 126 F N -0.923 119.039 119.950 0.021 0.000 2.460 126 F HA 0.128 4.655 4.527 -0.000 0.000 0.386 126 F C 0.825 176.596 175.800 -0.047 0.000 0.812 126 F CA -0.328 57.641 58.000 -0.051 0.000 0.961 126 F CB -0.014 38.902 39.000 -0.140 0.000 1.034 126 F HN 0.078 nan 8.300 nan 0.000 0.620 127 F N 1.435 121.435 119.950 0.083 0.000 2.179 127 F HA 0.128 4.655 4.527 -0.000 0.000 0.292 127 F C 1.614 177.362 175.800 -0.087 0.000 1.089 127 F CA 1.973 59.892 58.000 -0.135 0.000 1.295 127 F CB -0.496 38.090 39.000 -0.690 0.000 1.041 127 F HN -0.044 nan 8.300 nan 0.000 0.487 128 L N 1.428 122.536 121.223 -0.191 0.000 2.012 128 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 128 L C -0.436 176.327 176.870 -0.178 0.000 1.073 128 L CA 1.468 56.184 54.840 -0.207 0.000 0.748 128 L CB -2.148 39.929 42.059 0.030 0.000 0.891 128 L HN 0.138 nan 8.230 nan 0.000 0.431 129 P HA -0.158 nan 4.420 nan 0.000 0.225 129 P C 1.026 178.261 177.300 -0.108 0.000 1.148 129 P CA 1.792 64.849 63.100 -0.073 0.000 0.779 129 P CB 0.155 31.819 31.700 -0.059 0.000 0.780 130 A N -0.242 122.475 122.820 -0.172 0.000 1.924 130 A HA -0.003 4.317 4.320 -0.000 0.000 0.211 130 A C 2.497 179.976 177.584 -0.174 0.000 1.198 130 A CA 0.381 52.337 52.037 -0.135 0.000 0.657 130 A CB -0.805 18.122 19.000 -0.120 0.000 0.852 130 A HN -0.102 nan 8.150 nan 0.000 0.454 131 R N 1.039 121.275 120.500 -0.441 0.000 2.097 131 R HA -0.155 4.185 4.340 -0.000 0.000 0.236 131 R C 1.686 177.699 176.300 -0.479 0.000 1.135 131 R CA 2.168 57.907 56.100 -0.602 0.000 0.934 131 R CB -0.916 28.854 30.300 -0.884 0.000 0.846 131 R HN 0.568 nan 8.270 nan 0.000 0.431 132 N N -0.180 118.384 118.700 -0.227 0.000 2.058 132 N HA -0.118 4.622 4.740 -0.000 0.000 0.191 132 N C 1.818 177.331 175.510 0.004 0.000 1.037 132 N CA 1.980 55.014 53.050 -0.027 0.000 0.848 132 N CB -0.872 37.656 38.487 0.067 0.000 1.021 132 N HN 0.235 nan 8.380 nan 0.000 0.422 133 T N 1.261 115.809 114.554 -0.011 0.000 2.592 133 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 133 T C 1.713 176.433 174.700 0.033 0.000 1.060 133 T CA 1.759 63.869 62.100 0.018 0.000 1.167 133 T CB -0.746 68.130 68.868 0.013 0.000 0.863 133 T HN 0.314 nan 8.240 nan 0.000 0.431 134 Y N 1.277 121.494 120.300 -0.138 0.000 2.040 134 Y HA -0.260 4.290 4.550 -0.000 0.000 0.275 134 Y C 2.056 177.910 175.900 -0.077 0.000 1.171 134 Y CA 1.490 59.483 58.100 -0.179 0.000 1.123 134 Y CB -0.779 37.407 38.460 -0.457 0.000 0.963 134 Y HN 0.159 nan 8.280 nan 0.000 0.493 135 F N 0.917 120.670 119.950 -0.328 0.000 2.161 135 F HA -0.233 4.294 4.527 -0.000 0.000 0.300 135 F C 2.151 177.781 175.800 -0.284 0.000 1.089 135 F CA 1.482 59.218 58.000 -0.439 0.000 1.282 135 F CB -1.454 37.279 39.000 -0.445 0.000 1.010 135 F HN 0.293 nan 8.300 nan 0.000 0.485 136 N N 0.165 118.889 118.700 0.040 0.000 2.028 136 N HA -0.184 4.556 4.740 -0.000 0.000 0.194 136 N C 2.051 177.550 175.510 -0.018 0.000 1.050 136 N CA 1.089 54.154 53.050 0.025 0.000 0.848 136 N CB -0.322 38.193 38.487 0.046 0.000 1.038 136 N HN 0.048 nan 8.380 nan 0.000 0.423 137 I N 1.512 122.069 120.570 -0.022 0.000 2.300 137 I HA -0.218 3.952 4.170 -0.000 0.000 0.252 137 I C 1.816 177.902 176.117 -0.052 0.000 1.119 137 I CA 1.413 62.706 61.300 -0.011 0.000 1.384 137 I CB -0.474 37.530 38.000 0.008 0.000 1.062 137 I HN 0.172 nan 8.210 nan 0.000 0.426 138 L N 1.552 122.683 121.223 -0.153 0.000 2.141 138 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 138 L C 2.261 179.049 176.870 -0.136 0.000 1.094 138 L CA 1.569 56.285 54.840 -0.206 0.000 0.763 138 L CB -1.012 40.804 42.059 -0.404 0.000 0.908 138 L HN 0.294 nan 8.230 nan 0.000 0.437 139 N N -0.554 118.083 118.700 -0.105 0.000 2.216 139 N HA -0.084 4.656 4.740 -0.000 0.000 0.183 139 N C 1.803 177.289 175.510 -0.039 0.000 1.017 139 N CA 1.225 54.234 53.050 -0.068 0.000 0.861 139 N CB -0.531 37.939 38.487 -0.029 0.000 0.986 139 N HN 0.426 nan 8.380 nan 0.000 0.428 140 G N 2.230 111.016 108.800 -0.023 0.000 2.476 140 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 140 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 140 G C 1.704 176.588 174.900 -0.026 0.000 1.164 140 G CA 0.640 45.733 45.100 -0.012 0.000 0.768 140 G HN 0.216 nan 8.290 nan 0.000 0.560 141 L N -0.552 120.658 121.223 -0.021 0.000 2.027 141 L HA -0.010 4.330 4.340 -0.000 0.000 0.206 141 L C 2.721 179.565 176.870 -0.043 0.000 1.074 141 L CA 0.261 55.081 54.840 -0.034 0.000 0.745 141 L CB -0.639 41.424 42.059 0.007 0.000 0.898 141 L HN 0.104 nan 8.230 nan 0.000 0.433 142 L N 0.049 121.244 121.223 -0.045 0.000 2.129 142 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 142 L C 2.480 179.322 176.870 -0.046 0.000 1.087 142 L CA 1.757 56.566 54.840 -0.051 0.000 0.757 142 L CB -0.646 41.372 42.059 -0.068 0.000 0.896 142 L HN 0.296 nan 8.230 nan 0.000 0.434 143 E N -0.870 119.306 120.200 -0.041 0.000 2.014 143 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 143 E C 1.883 178.458 176.600 -0.042 0.000 0.980 143 E CA 0.749 57.127 56.400 -0.036 0.000 0.807 143 E CB -0.140 29.543 29.700 -0.029 0.000 0.770 143 E HN 0.379 nan 8.360 nan 0.000 0.451 144 K N 1.110 121.479 120.400 -0.052 0.000 2.589 144 K HA -0.045 4.275 4.320 -0.000 0.000 0.195 144 K C 0.795 177.356 176.600 -0.065 0.000 1.042 144 K CA 0.116 56.362 56.287 -0.068 0.000 0.940 144 K CB -0.067 32.373 32.500 -0.100 0.000 0.776 144 K HN -0.114 nan 8.250 nan 0.000 0.487 145 S N 1.187 116.857 115.700 -0.049 0.000 2.537 145 S HA 0.105 4.575 4.470 -0.000 0.000 0.275 145 S C 0.510 175.095 174.600 -0.025 0.000 1.272 145 S CA -0.879 57.301 58.200 -0.033 0.000 1.050 145 S CB 0.557 63.745 63.200 -0.020 0.000 0.961 145 S HN 0.396 nan 8.310 nan 0.000 0.496 146 N N 2.315 121.009 118.700 -0.010 0.000 2.197 146 N HA 0.139 4.879 4.740 -0.000 0.000 0.201 146 N C 0.927 176.447 175.510 0.016 0.000 1.148 146 N CA -0.040 53.007 53.050 -0.005 0.000 0.883 146 N CB 0.377 38.859 38.487 -0.007 0.000 1.012 146 N HN 0.347 nan 8.380 nan 0.000 0.507 147 S N -1.082 114.646 115.700 0.046 0.000 2.506 147 S HA 0.376 4.846 4.470 -0.000 0.000 0.219 147 S C 1.361 175.960 174.600 -0.003 0.000 1.031 147 S CA 0.517 58.782 58.200 0.109 0.000 0.911 147 S CB -0.338 63.022 63.200 0.266 0.000 0.812 147 S HN 0.622 nan 8.310 nan 0.000 0.497 148 G N 0.210 108.965 108.800 -0.075 0.000 2.194 148 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.236 148 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.236 148 G C -0.061 174.632 174.900 -0.344 0.000 0.987 148 G CA 0.030 44.988 45.100 -0.237 0.000 0.635 148 G HN 0.427 nan 8.290 nan 0.000 0.520 149 F N 0.297 120.249 119.950 0.004 0.000 2.425 149 F HA 0.676 5.203 4.527 -0.000 0.000 0.331 149 F C 1.811 177.594 175.800 -0.029 0.000 1.085 149 F CA -0.835 57.162 58.000 -0.005 0.000 1.028 149 F CB 1.134 40.141 39.000 0.011 0.000 1.177 149 F HN -0.070 nan 8.300 nan 0.000 0.487 150 L N 1.466 122.784 121.223 0.159 0.000 2.011 150 L HA -0.200 4.140 4.340 -0.000 0.000 0.225 150 L C 0.293 177.193 176.870 0.050 0.000 1.084 150 L CA 1.730 56.607 54.840 0.061 0.000 0.791 150 L CB -0.501 41.579 42.059 0.035 0.000 0.898 150 L HN 0.619 nan 8.230 nan 0.000 0.440 151 I N -3.886 116.718 120.570 0.057 0.000 2.913 151 I HA 0.781 4.951 4.170 -0.000 0.000 0.302 151 I C -0.221 175.904 176.117 0.013 0.000 1.246 151 I CA -0.182 61.129 61.300 0.017 0.000 1.010 151 I CB 1.890 39.911 38.000 0.035 0.000 1.259 151 I HN 0.133 nan 8.210 nan 0.000 0.434 152 G N 3.343 112.137 108.800 -0.011 0.000 2.712 152 G HA2 0.017 3.977 3.960 -0.000 0.000 0.683 152 G HA3 0.017 3.977 3.960 -0.000 0.000 0.683 152 G C 0.300 175.214 174.900 0.023 0.000 1.320 152 G CA 0.053 45.145 45.100 -0.013 0.000 0.847 152 G HN 2.012 nan 8.290 nan 0.000 0.553 153 S N -0.573 115.134 115.700 0.011 0.000 2.481 153 S HA 0.239 4.709 4.470 -0.000 0.000 0.231 153 S C 0.677 175.331 174.600 0.090 0.000 0.996 153 S CA 2.028 60.255 58.200 0.044 0.000 0.942 153 S CB 0.145 63.355 63.200 0.016 0.000 0.768 153 S HN 1.057 nan 8.310 nan 0.000 0.520 154 D N -0.557 119.848 120.400 0.009 0.000 2.867 154 D HA 0.421 5.061 4.640 -0.000 0.000 0.308 154 D C -0.670 175.263 176.300 -0.611 0.000 1.202 154 D CA -1.005 52.917 54.000 -0.130 0.000 1.035 154 D CB 1.022 41.768 40.800 -0.089 0.000 1.427 154 D HN 0.140 nan 8.370 nan 0.000 0.570 155 I N 0.224 120.084 120.570 -1.183 0.000 2.938 155 I HA 0.246 4.416 4.170 -0.000 0.000 0.285 155 I C -0.291 175.569 176.117 -0.428 0.000 1.182 155 I CA 0.585 61.107 61.300 -1.297 0.000 1.388 155 I CB 0.535 37.818 38.000 -1.195 0.000 1.390 155 I HN 0.440 nan 8.210 nan 0.000 0.600 156 T N 3.844 118.228 114.554 -0.284 0.000 2.868 156 T HA 0.222 4.572 4.350 -0.000 0.000 0.306 156 T C 0.272 174.899 174.700 -0.122 0.000 1.224 156 T CA -0.571 61.445 62.100 -0.140 0.000 1.012 156 T CB 1.149 69.894 68.868 -0.205 0.000 1.221 156 T HN 0.517 nan 8.240 nan 0.000 0.499 157 F N 0.643 120.562 119.950 -0.053 0.000 2.494 157 F HA 0.248 4.775 4.527 -0.000 0.000 0.298 157 F C 2.025 177.788 175.800 -0.062 0.000 1.106 157 F CA 0.576 58.519 58.000 -0.095 0.000 1.452 157 F CB -1.046 37.893 39.000 -0.101 0.000 1.085 157 F HN 0.657 nan 8.300 nan 0.000 0.569 158 A N 0.921 123.451 122.820 -0.483 0.000 1.898 158 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 158 A C 2.074 179.584 177.584 -0.124 0.000 1.181 158 A CA 1.675 53.528 52.037 -0.307 0.000 0.620 158 A CB -0.923 17.880 19.000 -0.329 0.000 0.819 158 A HN 0.447 nan 8.150 nan 0.000 0.442 159 D N -0.117 120.228 120.400 -0.090 0.000 2.097 159 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 159 D C 1.848 178.125 176.300 -0.039 0.000 0.989 159 D CA 1.080 55.068 54.000 -0.020 0.000 0.827 159 D CB -0.292 40.559 40.800 0.084 0.000 0.966 159 D HN 0.232 nan 8.370 nan 0.000 0.456 160 L N 0.955 122.152 121.223 -0.045 0.000 1.997 160 L HA -0.181 4.159 4.340 -0.000 0.000 0.216 160 L C 2.652 179.471 176.870 -0.085 0.000 1.074 160 L CA 1.149 55.964 54.840 -0.042 0.000 0.763 160 L CB -1.146 40.891 42.059 -0.037 0.000 0.890 160 L HN -0.060 nan 8.230 nan 0.000 0.434 161 V N -1.109 118.721 119.914 -0.139 0.000 2.332 161 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 161 V C 2.368 178.131 176.094 -0.552 0.000 1.055 161 V CA 1.628 63.674 62.300 -0.423 0.000 1.038 161 V CB -0.061 31.451 31.823 -0.518 0.000 0.651 161 V HN 0.285 nan 8.190 nan 0.000 0.450 162 V N 0.188 119.920 119.914 -0.304 0.000 2.323 162 V HA -0.157 3.963 4.120 -0.000 0.000 0.244 162 V C 2.475 178.524 176.094 -0.074 0.000 1.041 162 V CA 1.899 64.116 62.300 -0.139 0.000 1.025 162 V CB -0.482 31.298 31.823 -0.072 0.000 0.656 162 V HN 0.555 nan 8.190 nan 0.000 0.451 163 V N -0.694 119.179 119.914 -0.069 0.000 2.358 163 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 163 V C 2.115 178.197 176.094 -0.020 0.000 1.047 163 V CA 2.516 64.787 62.300 -0.048 0.000 1.035 163 V CB -0.967 30.855 31.823 -0.003 0.000 0.658 163 V HN 0.529 nan 8.190 nan 0.000 0.452 164 D N 1.415 121.813 120.400 -0.003 0.000 2.106 164 D HA -0.294 4.346 4.640 -0.000 0.000 0.191 164 D C 2.049 178.392 176.300 0.071 0.000 0.997 164 D CA 2.218 56.247 54.000 0.048 0.000 0.834 164 D CB -0.402 40.430 40.800 0.053 0.000 0.956 164 D HN 0.613 nan 8.370 nan 0.000 0.448 165 N N -0.457 118.295 118.700 0.087 0.000 2.094 165 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 165 N C 1.821 177.350 175.510 0.032 0.000 1.023 165 N CA 1.152 54.289 53.050 0.146 0.000 0.857 165 N CB -0.335 38.372 38.487 0.366 0.000 1.013 165 N HN 0.276 nan 8.380 nan 0.000 0.426 166 L N -0.382 120.812 121.223 -0.049 0.000 2.127 166 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 166 L C 2.229 179.025 176.870 -0.124 0.000 1.089 166 L CA 0.620 55.296 54.840 -0.273 0.000 0.757 166 L CB -0.577 41.207 42.059 -0.458 0.000 0.899 166 L HN 0.325 nan 8.230 nan 0.000 0.434 167 L N -0.312 120.919 121.223 0.012 0.000 1.988 167 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 167 L C 2.696 179.661 176.870 0.159 0.000 1.071 167 L CA 2.605 57.510 54.840 0.109 0.000 0.744 167 L CB -1.129 41.002 42.059 0.119 0.000 0.893 167 L HN 0.289 nan 8.230 nan 0.000 0.433 168 T N -1.124 113.520 114.554 0.150 0.000 2.788 168 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 168 T C 2.102 176.924 174.700 0.203 0.000 1.044 168 T CA 1.762 63.991 62.100 0.215 0.000 1.139 168 T CB -0.470 68.526 68.868 0.212 0.000 0.867 168 T HN 0.378 nan 8.240 nan 0.000 0.454 169 L N 0.440 121.677 121.223 0.023 0.000 2.079 169 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 169 L C 2.937 180.012 176.870 0.341 0.000 1.081 169 L CA 1.915 56.784 54.840 0.048 0.000 0.752 169 L CB -0.607 41.504 42.059 0.086 0.000 0.896 169 L HN 0.417 nan 8.230 nan 0.000 0.433 170 K N 0.926 121.535 120.400 0.348 0.000 1.991 170 K HA -0.223 4.097 4.320 -0.000 0.000 0.212 170 K C 1.680 178.481 176.600 0.335 0.000 1.049 170 K CA 2.173 58.706 56.287 0.410 0.000 0.932 170 K CB -0.187 32.538 32.500 0.374 0.000 0.717 170 K HN 0.433 nan 8.250 nan 0.000 0.441 171 N N -0.867 118.016 118.700 0.306 0.000 2.258 171 N HA -0.197 4.543 4.740 -0.000 0.000 0.187 171 N C 1.044 176.690 175.510 0.226 0.000 1.012 171 N CA 1.067 54.261 53.050 0.240 0.000 0.870 171 N CB -0.117 38.510 38.487 0.233 0.000 0.977 171 N HN 0.246 nan 8.380 nan 0.000 0.434 172 Y N 0.088 120.520 120.300 0.220 0.000 2.461 172 Y HA 0.189 4.738 4.550 -0.000 0.000 0.277 172 Y C 1.699 177.743 175.900 0.241 0.000 1.182 172 Y CA 0.026 58.270 58.100 0.240 0.000 1.276 172 Y CB 0.161 38.847 38.460 0.377 0.000 1.087 172 Y HN 0.075 nan 8.280 nan 0.000 0.519 173 G N 0.443 109.460 108.800 0.362 0.000 2.186 173 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.266 173 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.266 173 G C 0.686 175.812 174.900 0.377 0.000 0.982 173 G CA 0.653 45.939 45.100 0.310 0.000 0.670 173 G HN 0.443 nan 8.290 nan 0.000 0.533 174 L N -0.981 120.529 121.223 0.478 0.000 2.715 174 L HA 0.592 4.932 4.340 -0.000 0.000 0.238 174 L C 0.304 177.565 176.870 0.651 0.000 1.212 174 L CA -0.161 55.008 54.840 0.548 0.000 1.017 174 L CB -0.095 42.334 42.059 0.617 0.000 1.269 174 L HN 0.277 nan 8.230 nan 0.000 0.452 175 F N 0.070 120.256 119.950 0.393 0.000 2.652 175 F HA 0.320 4.847 4.527 -0.000 0.000 0.320 175 F C -1.726 174.270 175.800 0.326 0.000 1.115 175 F CA -1.085 57.175 58.000 0.434 0.000 1.053 175 F CB 1.446 40.690 39.000 0.406 0.000 1.297 175 F HN -0.165 nan 8.300 nan 0.000 0.471 176 D N 5.929 126.052 120.400 -0.463 0.000 2.471 176 D HA 0.185 4.825 4.640 -0.000 0.000 0.245 176 D C 0.639 176.537 176.300 -0.670 0.000 1.116 176 D CA -0.150 53.601 54.000 -0.416 0.000 0.853 176 D CB 1.527 42.220 40.800 -0.179 0.000 1.123 176 D HN 0.687 nan 8.370 nan 0.000 0.540 177 E N 1.740 121.659 120.200 -0.469 0.000 2.136 177 E HA -0.177 4.173 4.350 -0.000 0.000 0.202 177 E C 1.391 177.897 176.600 -0.156 0.000 1.019 177 E CA 1.300 57.563 56.400 -0.228 0.000 0.819 177 E CB 0.089 29.785 29.700 -0.007 0.000 0.739 177 E HN 0.382 nan 8.360 nan 0.000 0.458 178 S N 0.386 115.995 115.700 -0.151 0.000 2.406 178 S HA -0.082 4.388 4.470 -0.000 0.000 0.224 178 S C 1.758 176.252 174.600 -0.176 0.000 1.030 178 S CA 0.305 58.434 58.200 -0.119 0.000 0.958 178 S CB 0.043 63.190 63.200 -0.089 0.000 0.811 178 S HN 0.205 nan 8.310 nan 0.000 0.489 179 E N 0.228 120.265 120.200 -0.272 0.000 2.209 179 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 179 E C -0.715 175.507 176.600 -0.630 0.000 0.993 179 E CA 0.888 57.020 56.400 -0.448 0.000 0.819 179 E CB 0.054 29.432 29.700 -0.536 0.000 0.745 179 E HN 0.413 nan 8.360 nan 0.000 0.477 180 F N 0.390 120.225 119.950 -0.190 0.000 2.550 180 F HA 0.133 4.660 4.527 -0.000 0.000 0.348 180 F C 1.332 177.069 175.800 -0.105 0.000 1.219 180 F CA -0.321 57.594 58.000 -0.141 0.000 1.203 180 F CB 0.888 39.792 39.000 -0.159 0.000 1.436 180 F HN -0.203 nan 8.300 nan 0.000 0.541 181 T N -2.391 112.187 114.554 0.040 0.000 2.822 181 T HA -0.216 4.133 4.350 -0.000 0.000 0.270 181 T C 1.781 176.499 174.700 0.030 0.000 1.064 181 T CA 1.494 63.605 62.100 0.017 0.000 1.131 181 T CB 0.027 68.889 68.868 -0.009 0.000 0.858 181 T HN 0.410 nan 8.240 nan 0.000 0.483 182 K N 0.610 121.036 120.400 0.043 0.000 2.063 182 K HA 0.324 4.644 4.320 -0.000 0.000 0.204 182 K C 2.346 178.936 176.600 -0.016 0.000 1.039 182 K CA 0.563 56.852 56.287 0.003 0.000 0.957 182 K CB -0.325 32.170 32.500 -0.009 0.000 0.764 182 K HN 0.189 nan 8.250 nan 0.000 0.447 183 L N 1.123 122.324 121.223 -0.036 0.000 2.081 183 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 183 L C 2.523 179.413 176.870 0.032 0.000 1.080 183 L CA 1.242 56.019 54.840 -0.104 0.000 0.754 183 L CB -0.511 41.353 42.059 -0.324 0.000 0.893 183 L HN 0.272 nan 8.230 nan 0.000 0.433 184 A N -0.198 122.721 122.820 0.166 0.000 1.902 184 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 184 A C 2.556 180.185 177.584 0.075 0.000 1.181 184 A CA 1.627 53.782 52.037 0.197 0.000 0.623 184 A CB -0.751 18.342 19.000 0.156 0.000 0.818 184 A HN 0.401 nan 8.150 nan 0.000 0.443 185 A N -0.289 122.547 122.820 0.027 0.000 1.917 185 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 185 A C 2.149 179.705 177.584 -0.047 0.000 1.182 185 A CA 1.935 53.963 52.037 -0.016 0.000 0.633 185 A CB -0.717 18.262 19.000 -0.036 0.000 0.819 185 A HN 0.770 nan 8.150 nan 0.000 0.448 186 L N -0.033 121.156 121.223 -0.058 0.000 1.970 186 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 186 L C 2.451 179.298 176.870 -0.037 0.000 1.071 186 L CA 2.713 57.502 54.840 -0.085 0.000 0.751 186 L CB -0.855 41.155 42.059 -0.081 0.000 0.889 186 L HN 0.487 nan 8.230 nan 0.000 0.432 187 R N -0.738 119.758 120.500 -0.007 0.000 2.154 187 R HA -0.270 4.070 4.340 -0.000 0.000 0.248 187 R C 2.230 178.560 176.300 0.050 0.000 1.155 187 R CA 1.782 57.898 56.100 0.026 0.000 0.979 187 R CB -0.299 30.028 30.300 0.046 0.000 0.869 187 R HN 0.597 nan 8.270 nan 0.000 0.452 188 E N 0.787 121.009 120.200 0.037 0.000 2.047 188 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 188 E C 1.509 178.136 176.600 0.045 0.000 0.987 188 E CA 1.684 58.108 56.400 0.040 0.000 0.799 188 E CB -0.029 29.684 29.700 0.022 0.000 0.752 188 E HN 0.303 nan 8.360 nan 0.000 0.449 189 K N -0.305 120.096 120.400 0.001 0.000 2.152 189 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 189 K C 2.014 178.747 176.600 0.222 0.000 1.048 189 K CA 1.375 57.668 56.287 0.010 0.000 0.933 189 K CB 0.002 32.337 32.500 -0.275 0.000 0.721 189 K HN 0.072 nan 8.250 nan 0.000 0.447 190 V N 1.140 121.179 119.914 0.208 0.000 2.302 190 V HA -0.190 3.930 4.120 -0.000 0.000 0.243 190 V C 1.542 177.774 176.094 0.229 0.000 1.036 190 V CA 1.688 64.147 62.300 0.267 0.000 1.020 190 V CB -0.636 31.288 31.823 0.168 0.000 0.657 190 V HN 0.356 nan 8.190 nan 0.000 0.453 191 N N 1.337 120.134 118.700 0.161 0.000 2.104 191 N HA -0.181 4.559 4.740 -0.000 0.000 0.190 191 N C 1.845 177.446 175.510 0.152 0.000 1.024 191 N CA 1.672 54.808 53.050 0.142 0.000 0.853 191 N CB -0.212 38.338 38.487 0.105 0.000 1.008 191 N HN 0.587 nan 8.380 nan 0.000 0.424 192 S N -0.575 115.212 115.700 0.145 0.000 2.522 192 S HA -0.078 4.392 4.470 -0.000 0.000 0.227 192 S C 0.497 175.184 174.600 0.144 0.000 0.986 192 S CA -0.139 58.130 58.200 0.116 0.000 0.929 192 S CB -0.489 62.755 63.200 0.073 0.000 0.769 192 S HN 0.278 nan 8.310 nan 0.000 0.529 193 Y N 5.477 125.841 120.300 0.107 0.000 2.810 193 Y HA 0.135 4.685 4.550 -0.000 0.000 0.332 193 Y C -2.110 173.846 175.900 0.094 0.000 1.243 193 Y CA -2.029 56.144 58.100 0.122 0.000 1.537 193 Y CB 0.200 38.747 38.460 0.144 0.000 1.265 193 Y HN 0.160 nan 8.280 nan 0.000 0.572 194 P HA 0.009 nan 4.420 nan 0.000 0.261 194 P C 0.653 178.088 177.300 0.226 0.000 1.183 194 P CA 1.704 64.853 63.100 0.081 0.000 0.761 194 P CB 0.686 32.370 31.700 -0.027 0.000 0.785 195 G N 3.655 112.560 108.800 0.176 0.000 2.850 195 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.207 195 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.207 195 G C 1.048 176.074 174.900 0.211 0.000 1.302 195 G CA 0.200 45.411 45.100 0.185 0.000 0.832 195 G HN 0.453 nan 8.290 nan 0.000 0.543 196 I N 1.496 122.204 120.570 0.231 0.000 2.202 196 I HA -0.072 4.098 4.170 -0.000 0.000 0.242 196 I C 2.658 178.907 176.117 0.220 0.000 1.091 196 I CA 1.960 63.407 61.300 0.246 0.000 1.368 196 I CB -0.376 37.756 38.000 0.220 0.000 1.058 196 I HN 0.362 nan 8.210 nan 0.000 0.410 197 K N 1.113 121.618 120.400 0.175 0.000 2.015 197 K HA -0.286 4.034 4.320 -0.000 0.000 0.216 197 K C 1.955 178.604 176.600 0.082 0.000 1.052 197 K CA 2.127 58.483 56.287 0.114 0.000 0.937 197 K CB -0.000 32.555 32.500 0.093 0.000 0.719 197 K HN 0.138 nan 8.250 nan 0.000 0.446 198 E N -0.010 120.244 120.200 0.090 0.000 2.007 198 E HA -0.245 4.105 4.350 -0.000 0.000 0.203 198 E C 1.734 178.357 176.600 0.038 0.000 1.020 198 E CA 1.871 58.309 56.400 0.063 0.000 0.845 198 E CB -0.867 28.881 29.700 0.080 0.000 0.779 198 E HN 0.414 nan 8.360 nan 0.000 0.466 199 Y N 1.135 121.381 120.300 -0.089 0.000 2.029 199 Y HA -0.316 4.234 4.550 -0.000 0.000 0.269 199 Y C 2.070 177.904 175.900 -0.109 0.000 1.201 199 Y CA 2.084 60.051 58.100 -0.221 0.000 1.115 199 Y CB -0.596 37.582 38.460 -0.470 0.000 0.945 199 Y HN 0.084 nan 8.280 nan 0.000 0.497 200 I N 0.175 120.570 120.570 -0.291 0.000 2.530 200 I HA -0.329 3.841 4.170 -0.000 0.000 0.257 200 I C 2.572 178.556 176.117 -0.222 0.000 1.179 200 I CA 1.055 62.158 61.300 -0.328 0.000 1.440 200 I CB -0.684 37.293 38.000 -0.039 0.000 1.087 200 I HN 0.465 nan 8.210 nan 0.000 0.440 201 A N 0.688 123.426 122.820 -0.137 0.000 1.930 201 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 201 A C 2.146 179.667 177.584 -0.105 0.000 1.175 201 A CA 1.267 53.255 52.037 -0.081 0.000 0.627 201 A CB -0.233 18.747 19.000 -0.035 0.000 0.815 201 A HN 0.327 nan 8.150 nan 0.000 0.443 202 K N -0.233 120.073 120.400 -0.156 0.000 2.404 202 K HA 0.047 4.367 4.320 -0.000 0.000 0.194 202 K C 0.523 177.022 176.600 -0.167 0.000 1.023 202 K CA -0.104 56.106 56.287 -0.128 0.000 1.094 202 K CB 0.146 32.596 32.500 -0.084 0.000 0.841 202 K HN 0.660 nan 8.250 nan 0.000 0.523 203 R N 1.820 122.155 120.500 -0.275 0.000 2.486 203 R HA 0.283 4.623 4.340 -0.000 0.000 0.286 203 R C -2.490 173.761 176.300 -0.082 0.000 0.999 203 R CA -1.705 54.262 56.100 -0.222 0.000 0.993 203 R CB -0.137 29.916 30.300 -0.412 0.000 1.084 203 R HN -0.223 nan 8.270 nan 0.000 0.487 204 P HA -0.046 nan 4.420 nan 0.000 0.261 204 P C 0.480 177.806 177.300 0.043 0.000 1.203 204 P CA -0.229 62.892 63.100 0.035 0.000 0.767 204 P CB 0.621 32.368 31.700 0.079 0.000 0.785 205 V N 0.000 119.933 119.914 0.031 0.000 2.409 205 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 205 V CA 0.000 62.325 62.300 0.042 0.000 1.235 205 V CB 0.000 31.841 31.823 0.031 0.000 1.184 205 V HN 0.000 nan 8.190 nan 0.000 0.556