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 2i1s_1_B DATA FIRST_RESID 2 DATA SEQUENCE KKTFEKVYHL KLSIKGITPQ IWRRIQVPEN YTFLDLHKAI QAVMDWEDYH DATA SEQUENCE LHEFEMVNPK TGMLDKIGAE GDDXXXXGGP LVSEKKAKLS DYFTLENKEA DATA SEQUENCE LYTYDFGDNW QVKVRLEKIL PRKEGVEYPI CTAGKRAAVP EDSGGVWGYE DATA SEQUENCE EMLEVLKXXE HEEYEDTVLW LGDDFDPEYF DPKDVSF 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.749 176.600 0.249 0.000 0.988 2 K CA 0.000 56.373 56.287 0.143 0.000 0.838 2 K CB 0.000 32.556 32.500 0.094 0.000 1.064 3 K N 1.423 121.944 120.400 0.202 0.000 2.487 3 K HA 0.105 4.436 4.320 0.019 0.000 0.192 3 K C -0.604 176.040 176.600 0.074 0.000 1.027 3 K CA 0.709 57.118 56.287 0.205 0.000 1.054 3 K CB 0.259 32.813 32.500 0.089 0.000 0.824 3 K HN 0.191 nan 8.250 nan 0.000 0.510 4 T N 2.655 117.290 114.554 0.135 0.000 2.762 4 T HA 0.367 4.729 4.350 0.019 0.000 0.303 4 T C -0.943 173.860 174.700 0.172 0.000 0.977 4 T CA -0.522 61.594 62.100 0.028 0.000 0.961 4 T CB -0.046 68.843 68.868 0.035 0.000 0.944 4 T HN 0.243 nan 8.240 nan 0.000 0.481 5 F N 0.204 120.114 119.950 -0.067 0.000 2.703 5 F HA 0.609 5.148 4.527 0.019 0.000 0.308 5 F C 0.193 175.932 175.800 -0.102 0.000 1.126 5 F CA -1.191 56.748 58.000 -0.101 0.000 0.959 5 F CB 1.070 39.972 39.000 -0.163 0.000 1.297 5 F HN 0.063 nan 8.300 nan 0.000 0.441 6 E N 0.423 120.639 120.200 0.026 0.000 2.251 6 E HA 0.172 4.533 4.350 0.019 0.000 0.194 6 E C -0.129 176.475 176.600 0.007 0.000 0.964 6 E CA 0.766 57.148 56.400 -0.029 0.000 0.868 6 E CB 0.247 29.946 29.700 -0.003 0.000 0.828 6 E HN 0.419 nan 8.360 nan 0.000 0.481 7 K N 0.733 121.172 120.400 0.065 0.000 2.328 7 K HA 0.456 4.787 4.320 0.019 0.000 0.246 7 K C -0.045 176.512 176.600 -0.072 0.000 0.955 7 K CA -0.893 55.410 56.287 0.027 0.000 0.817 7 K CB 2.643 35.186 32.500 0.073 0.000 1.208 7 K HN -0.101 nan 8.250 nan 0.000 0.432 8 V N -1.206 118.645 119.914 -0.105 0.000 2.715 8 V HA 0.564 4.696 4.120 0.019 0.000 0.310 8 V C -1.072 175.090 176.094 0.114 0.000 1.054 8 V CA -0.884 61.257 62.300 -0.265 0.000 0.928 8 V CB 1.402 32.876 31.823 -0.582 0.000 1.007 8 V HN 0.470 nan 8.190 nan 0.000 0.437 9 Y N 2.523 122.701 120.300 -0.203 0.000 2.341 9 Y HA 0.498 5.059 4.550 0.019 0.000 0.340 9 Y C 0.803 176.650 175.900 -0.087 0.000 0.997 9 Y CA -1.102 56.923 58.100 -0.126 0.000 1.149 9 Y CB 0.328 38.617 38.460 -0.284 0.000 1.171 9 Y HN 0.703 nan 8.280 nan 0.000 0.494 10 H N 5.272 124.341 119.070 -0.002 0.000 2.705 10 H HA 0.368 4.935 4.556 0.018 0.000 0.291 10 H C -0.624 174.675 175.328 -0.048 0.000 1.085 10 H CA -0.353 55.683 56.048 -0.020 0.000 1.357 10 H CB 0.892 30.650 29.762 -0.006 0.000 1.419 10 H HN 0.450 nan 8.280 nan 0.000 0.462 11 L N 3.276 124.519 121.223 0.034 0.000 2.334 11 L HA 0.385 4.736 4.340 0.019 0.000 0.276 11 L C 0.090 176.986 176.870 0.042 0.000 1.014 11 L CA -0.778 54.060 54.840 -0.003 0.000 0.815 11 L CB 2.298 44.318 42.059 -0.065 0.000 1.268 11 L HN 0.408 nan 8.230 nan 0.000 0.428 12 K N 3.577 124.003 120.400 0.044 0.000 2.185 12 K HA 0.652 4.983 4.320 0.019 0.000 0.269 12 K C -1.403 175.253 176.600 0.093 0.000 0.987 12 K CA -0.529 55.795 56.287 0.062 0.000 0.865 12 K CB 1.074 33.559 32.500 -0.024 0.000 1.090 12 K HN 0.524 nan 8.250 nan 0.000 0.450 13 L N 2.914 124.211 121.223 0.123 0.000 2.325 13 L HA 0.408 4.759 4.340 0.019 0.000 0.281 13 L C -0.709 176.244 176.870 0.139 0.000 1.004 13 L CA -0.779 54.128 54.840 0.111 0.000 0.823 13 L CB 1.985 44.071 42.059 0.044 0.000 1.236 13 L HN 0.570 nan 8.230 nan 0.000 0.415 14 S N 3.936 119.725 115.700 0.148 0.000 2.605 14 S HA 0.536 5.018 4.470 0.019 0.000 0.308 14 S C -0.090 174.608 174.600 0.163 0.000 1.113 14 S CA -0.582 57.716 58.200 0.163 0.000 1.049 14 S CB 1.569 64.856 63.200 0.143 0.000 1.001 14 S HN 0.347 nan 8.310 nan 0.000 0.480 15 I N 3.189 123.843 120.570 0.139 0.000 2.587 15 I HA 0.081 4.262 4.170 0.019 0.000 0.284 15 I C 0.715 176.947 176.117 0.192 0.000 1.134 15 I CA 0.101 61.512 61.300 0.186 0.000 1.410 15 I CB 0.041 38.124 38.000 0.140 0.000 1.392 15 I HN 0.561 nan 8.210 nan 0.000 0.545 16 K N 4.938 125.470 120.400 0.220 0.000 2.249 16 K HA 0.395 4.726 4.320 0.019 0.000 0.280 16 K C 0.885 177.586 176.600 0.169 0.000 1.033 16 K CA 0.509 56.902 56.287 0.176 0.000 0.946 16 K CB 0.835 33.439 32.500 0.173 0.000 1.005 16 K HN 0.881 nan 8.250 nan 0.000 0.469 17 G N 3.463 112.334 108.800 0.120 0.000 2.213 17 G HA2 -0.206 3.766 3.960 0.019 0.000 0.226 17 G HA3 -0.206 3.766 3.960 0.019 0.000 0.226 17 G C -0.099 174.842 174.900 0.069 0.000 0.992 17 G CA -0.020 45.127 45.100 0.079 0.000 0.632 17 G HN 0.555 nan 8.290 nan 0.000 0.511 18 I N 2.231 122.871 120.570 0.116 0.000 2.377 18 I HA 0.595 4.776 4.170 0.019 0.000 0.293 18 I C 0.470 176.645 176.117 0.097 0.000 0.987 18 I CA -0.198 61.174 61.300 0.120 0.000 1.185 18 I CB 2.149 40.270 38.000 0.202 0.000 1.341 18 I HN 0.253 nan 8.210 nan 0.000 0.455 19 T N 3.366 117.961 114.554 0.068 0.000 2.876 19 T HA 0.658 5.020 4.350 0.019 0.000 0.289 19 T C -2.349 172.385 174.700 0.056 0.000 1.014 19 T CA -1.735 60.402 62.100 0.062 0.000 0.986 19 T CB 1.507 70.398 68.868 0.038 0.000 1.021 19 T HN 0.247 nan 8.240 nan 0.000 0.458 20 P HA 0.143 nan 4.420 nan 0.000 0.271 20 P C -0.426 176.938 177.300 0.107 0.000 1.238 20 P CA -0.506 62.643 63.100 0.081 0.000 0.794 20 P CB 0.414 32.160 31.700 0.077 0.000 0.959 21 Q N 0.263 120.150 119.800 0.145 0.000 2.332 21 Q HA 0.252 4.603 4.340 0.019 0.000 0.263 21 Q C -0.490 175.619 176.000 0.182 0.000 0.979 21 Q CA -0.206 55.710 55.803 0.188 0.000 0.885 21 Q CB 0.166 29.052 28.738 0.246 0.000 1.218 21 Q HN 0.339 nan 8.270 nan 0.000 0.405 22 I N 5.993 126.628 120.570 0.109 0.000 2.315 22 I HA 0.409 4.590 4.170 0.019 0.000 0.291 22 I C -0.341 175.780 176.117 0.006 0.000 1.006 22 I CA -0.501 60.772 61.300 -0.044 0.000 1.265 22 I CB 0.268 38.218 38.000 -0.084 0.000 1.387 22 I HN 0.568 nan 8.210 nan 0.000 0.475 23 W N 5.819 127.004 121.300 -0.192 0.000 3.137 23 W HA 0.645 5.312 4.660 0.013 0.000 0.324 23 W C -1.681 174.669 176.519 -0.282 0.000 1.253 23 W CA -0.950 56.285 57.345 -0.183 0.000 1.183 23 W CB 1.444 30.852 29.460 -0.087 0.000 1.424 23 W HN 0.314 nan 8.180 nan 0.000 0.566 24 R N 1.931 122.506 120.500 0.124 0.000 2.725 24 R HA 0.551 4.902 4.340 0.019 0.000 0.277 24 R C -0.881 175.637 176.300 0.364 0.000 0.987 24 R CA -1.276 54.826 56.100 0.003 0.000 0.901 24 R CB 2.740 32.919 30.300 -0.200 0.000 1.207 24 R HN 0.597 nan 8.270 nan 0.000 0.463 25 R N 1.883 122.603 120.500 0.367 0.000 2.437 25 R HA 0.575 4.926 4.340 0.019 0.000 0.310 25 R C -0.123 176.277 176.300 0.167 0.000 0.955 25 R CA -0.559 55.702 56.100 0.269 0.000 0.851 25 R CB 1.471 31.953 30.300 0.305 0.000 1.161 25 R HN 0.652 nan 8.270 nan 0.000 0.446 26 I N -0.868 119.760 120.570 0.096 0.000 2.785 26 I HA 0.474 4.655 4.170 0.019 0.000 0.302 26 I C -1.031 175.046 176.117 -0.067 0.000 1.069 26 I CA -1.130 60.198 61.300 0.048 0.000 1.045 26 I CB 2.491 40.543 38.000 0.086 0.000 1.236 26 I HN 0.420 nan 8.210 nan 0.000 0.429 27 Q N 4.003 123.718 119.800 -0.142 0.000 2.307 27 Q HA 0.650 5.001 4.340 0.019 0.000 0.262 27 Q C -0.859 174.973 176.000 -0.280 0.000 0.961 27 Q CA -0.886 54.772 55.803 -0.241 0.000 0.882 27 Q CB 2.673 31.254 28.738 -0.261 0.000 1.264 27 Q HN 0.670 nan 8.270 nan 0.000 0.446 28 V N -0.080 119.579 119.914 -0.425 0.000 2.914 28 V HA 0.693 4.824 4.120 0.019 0.000 0.314 28 V C -2.753 172.772 176.094 -0.947 0.000 1.084 28 V CA -3.270 58.590 62.300 -0.733 0.000 0.963 28 V CB 1.587 32.989 31.823 -0.702 0.000 1.025 28 V HN 0.548 nan 8.190 nan 0.000 0.432 29 P HA 0.075 nan 4.420 nan 0.000 0.265 29 P C 0.804 177.417 177.300 -1.146 0.000 1.187 29 P CA 0.374 62.546 63.100 -1.546 0.000 0.766 29 P CB 0.404 30.897 31.700 -2.012 0.000 0.820 30 E N 3.075 122.668 120.200 -1.013 0.000 2.160 30 E HA -0.272 4.089 4.350 0.019 0.000 0.195 30 E C 0.799 177.018 176.600 -0.635 0.000 0.991 30 E CA 1.269 57.011 56.400 -1.097 0.000 0.810 30 E CB -0.625 28.691 29.700 -0.642 0.000 0.742 30 E HN 0.389 nan 8.360 nan 0.000 0.466 31 N N 0.020 118.452 118.700 -0.448 0.000 2.313 31 N HA -0.079 4.673 4.740 0.019 0.000 0.207 31 N C -0.584 174.860 175.510 -0.110 0.000 1.141 31 N CA -0.270 52.659 53.050 -0.201 0.000 0.830 31 N CB -0.414 38.019 38.487 -0.091 0.000 1.008 31 N HN 0.060 nan 8.380 nan 0.000 0.481 32 Y N 2.333 122.385 120.300 -0.412 0.000 2.702 32 Y HA 0.024 4.585 4.550 0.018 0.000 0.336 32 Y C 1.622 177.381 175.900 -0.234 0.000 1.235 32 Y CA -0.552 57.348 58.100 -0.334 0.000 1.492 32 Y CB 0.333 38.550 38.460 -0.406 0.000 1.308 32 Y HN 0.127 nan 8.280 nan 0.000 0.589 33 T N -0.334 114.112 114.554 -0.181 0.000 2.824 33 T HA 0.210 4.572 4.350 0.019 0.000 0.277 33 T C 1.051 175.628 174.700 -0.205 0.000 0.975 33 T CA -0.395 61.649 62.100 -0.094 0.000 0.966 33 T CB 0.426 69.284 68.868 -0.018 0.000 1.054 33 T HN 0.428 nan 8.240 nan 0.000 0.533 34 F N -0.098 119.785 119.950 -0.113 0.000 2.216 34 F HA 0.060 4.597 4.527 0.017 0.000 0.300 34 F C 2.126 177.947 175.800 0.035 0.000 1.085 34 F CA 0.638 58.491 58.000 -0.245 0.000 1.326 34 F CB -0.464 38.259 39.000 -0.462 0.000 1.027 34 F HN 0.393 nan 8.300 nan 0.000 0.497 35 L N 0.332 121.699 121.223 0.241 0.000 1.994 35 L HA -0.206 4.145 4.340 0.019 0.000 0.208 35 L C 1.972 178.900 176.870 0.098 0.000 1.071 35 L CA 1.901 56.904 54.840 0.273 0.000 0.745 35 L CB -1.009 41.166 42.059 0.192 0.000 0.892 35 L HN -0.041 nan 8.230 nan 0.000 0.431 36 D N -0.375 119.906 120.400 -0.198 0.000 2.157 36 D HA -0.260 4.391 4.640 0.019 0.000 0.191 36 D C 2.184 178.246 176.300 -0.397 0.000 1.004 36 D CA 1.911 55.547 54.000 -0.606 0.000 0.854 36 D CB -0.352 39.502 40.800 -1.576 0.000 0.936 36 D HN 0.339 nan 8.370 nan 0.000 0.446 37 L N 0.421 121.527 121.223 -0.194 0.000 2.027 37 L HA -0.161 4.190 4.340 0.019 0.000 0.206 37 L C 2.310 179.266 176.870 0.143 0.000 1.074 37 L CA 1.916 56.773 54.840 0.028 0.000 0.745 37 L CB -1.010 41.002 42.059 -0.078 0.000 0.898 37 L HN 0.108 nan 8.230 nan 0.000 0.433 38 H N 0.124 119.341 119.070 0.246 0.000 2.292 38 H HA -0.258 4.308 4.556 0.018 0.000 0.292 38 H C 2.152 177.439 175.328 -0.069 0.000 1.100 38 H CA 2.645 58.734 56.048 0.069 0.000 1.238 38 H CB -0.176 29.613 29.762 0.045 0.000 1.355 38 H HN 0.365 nan 8.280 nan 0.000 0.484 39 K N -0.343 119.856 120.400 -0.335 0.000 2.097 39 K HA -0.068 4.263 4.320 0.019 0.000 0.206 39 K C 2.460 178.977 176.600 -0.138 0.000 1.049 39 K CA 1.003 57.095 56.287 -0.325 0.000 0.933 39 K CB -0.140 32.289 32.500 -0.118 0.000 0.717 39 K HN 0.448 nan 8.250 nan 0.000 0.442 40 A N 1.266 124.088 122.820 0.003 0.000 1.897 40 A HA -0.103 4.228 4.320 0.019 0.000 0.215 40 A C 2.078 179.691 177.584 0.048 0.000 1.181 40 A CA 1.081 53.240 52.037 0.203 0.000 0.620 40 A CB -0.481 18.656 19.000 0.229 0.000 0.821 40 A HN 0.153 nan 8.150 nan 0.000 0.443 41 I N -0.436 120.061 120.570 -0.121 0.000 2.179 41 I HA -0.297 3.885 4.170 0.019 0.000 0.242 41 I C 2.695 178.633 176.117 -0.299 0.000 1.088 41 I CA 1.234 62.386 61.300 -0.246 0.000 1.357 41 I CB -0.449 37.278 38.000 -0.456 0.000 1.051 41 I HN 0.318 nan 8.210 nan 0.000 0.409 42 Q N 0.734 120.363 119.800 -0.285 0.000 2.077 42 Q HA -0.242 4.109 4.340 0.019 0.000 0.206 42 Q C 2.457 178.288 176.000 -0.281 0.000 0.989 42 Q CA 2.183 57.840 55.803 -0.244 0.000 0.853 42 Q CB -0.558 27.987 28.738 -0.322 0.000 0.907 42 Q HN 0.625 nan 8.270 nan 0.000 0.418 43 A N 0.664 123.324 122.820 -0.267 0.000 1.873 43 A HA -0.118 4.213 4.320 0.019 0.000 0.215 43 A C 2.324 179.662 177.584 -0.410 0.000 1.186 43 A CA 1.860 53.703 52.037 -0.324 0.000 0.616 43 A CB -0.809 17.983 19.000 -0.348 0.000 0.823 43 A HN 0.303 nan 8.150 nan 0.000 0.442 44 V N -3.401 116.276 119.914 -0.394 0.000 2.515 44 V HA -0.148 3.983 4.120 0.019 0.000 0.250 44 V C 2.003 177.808 176.094 -0.481 0.000 1.058 44 V CA 1.768 63.848 62.300 -0.366 0.000 1.064 44 V CB -0.838 30.836 31.823 -0.248 0.000 0.675 44 V HN 0.370 nan 8.190 nan 0.000 0.461 45 M N 0.251 119.452 119.600 -0.666 0.000 2.618 45 M HA 0.186 4.677 4.480 0.019 0.000 0.240 45 M C 1.084 176.870 176.300 -0.856 0.000 1.123 45 M CA 0.662 55.327 55.300 -1.058 0.000 1.060 45 M CB -1.547 29.831 32.600 -2.037 0.000 1.535 45 M HN 0.662 nan 8.290 nan 0.000 0.507 46 D N -0.380 119.729 120.400 -0.484 0.000 2.772 46 D HA -0.192 4.459 4.640 0.019 0.000 0.233 46 D C -0.827 175.404 176.300 -0.115 0.000 1.143 46 D CA 0.484 54.331 54.000 -0.255 0.000 0.700 46 D CB -0.431 40.273 40.800 -0.160 0.000 1.076 46 D HN 0.270 nan 8.370 nan 0.000 0.430 47 W N -0.251 120.932 121.300 -0.196 0.000 2.260 47 W HA 0.441 5.109 4.660 0.014 0.000 0.366 47 W C 1.608 177.974 176.519 -0.255 0.000 1.315 47 W CA -0.459 56.769 57.345 -0.195 0.000 1.458 47 W CB 0.285 29.574 29.460 -0.284 0.000 1.255 47 W HN -0.106 nan 8.180 nan 0.000 0.671 48 E N 0.144 120.292 120.200 -0.087 0.000 2.498 48 E HA -0.053 4.309 4.350 0.019 0.000 0.203 48 E C -0.138 176.244 176.600 -0.365 0.000 1.013 48 E CA 0.095 56.236 56.400 -0.431 0.000 0.927 48 E CB -0.028 28.983 29.700 -1.149 0.000 1.012 48 E HN 0.384 nan 8.360 nan 0.000 0.482 49 D N 0.018 120.345 120.400 -0.122 0.000 2.689 49 D HA -0.227 4.424 4.640 0.019 0.000 0.237 49 D C -0.094 176.288 176.300 0.137 0.000 1.148 49 D CA 0.361 54.417 54.000 0.093 0.000 0.656 49 D CB -1.240 39.613 40.800 0.089 0.000 1.050 49 D HN 0.212 nan 8.370 nan 0.000 0.426 50 Y N -0.587 119.784 120.300 0.120 0.000 2.519 50 Y HA 0.120 4.680 4.550 0.018 0.000 0.287 50 Y C 1.604 177.257 175.900 -0.411 0.000 1.128 50 Y CA 0.572 58.525 58.100 -0.246 0.000 1.282 50 Y CB 0.235 38.298 38.460 -0.662 0.000 1.027 50 Y HN 0.328 nan 8.280 nan 0.000 0.551 51 H N -1.522 117.698 119.070 0.251 0.000 2.869 51 H HA 0.399 4.967 4.556 0.020 0.000 0.342 51 H C -0.353 174.900 175.328 -0.124 0.000 1.250 51 H CA -1.135 54.846 56.048 -0.111 0.000 1.217 51 H CB 0.890 30.328 29.762 -0.540 0.000 1.917 51 H HN -0.187 nan 8.280 nan 0.000 0.586 52 L N 2.022 123.054 121.223 -0.319 0.000 2.436 52 L HA 0.167 4.518 4.340 0.019 0.000 0.265 52 L C 0.629 177.131 176.870 -0.612 0.000 1.168 52 L CA -0.219 54.269 54.840 -0.587 0.000 0.815 52 L CB 0.357 41.789 42.059 -1.045 0.000 1.109 52 L HN 0.599 nan 8.230 nan 0.000 0.462 53 H N 1.171 120.015 119.070 -0.378 0.000 2.928 53 H HA 0.675 5.242 4.556 0.018 0.000 0.371 53 H C -1.581 173.748 175.328 0.001 0.000 1.186 53 H CA -0.935 54.986 56.048 -0.212 0.000 1.134 53 H CB 2.435 32.110 29.762 -0.144 0.000 1.824 53 H HN 0.734 nan 8.280 nan 0.000 0.554 54 E N 1.688 121.904 120.200 0.026 0.000 2.413 54 E HA 0.465 4.826 4.350 0.019 0.000 0.277 54 E C -1.841 174.740 176.600 -0.032 0.000 0.958 54 E CA -0.912 55.510 56.400 0.037 0.000 0.779 54 E CB 2.090 31.846 29.700 0.093 0.000 1.278 54 E HN 0.301 nan 8.360 nan 0.000 0.456 55 F N 0.523 120.602 119.950 0.215 0.000 2.450 55 F HA 0.427 4.966 4.527 0.019 0.000 0.332 55 F C 0.301 176.109 175.800 0.014 0.000 1.093 55 F CA -0.663 57.455 58.000 0.196 0.000 1.003 55 F CB 1.958 41.070 39.000 0.187 0.000 1.151 55 F HN 0.473 nan 8.300 nan 0.000 0.474 56 E N 4.584 124.913 120.200 0.216 0.000 2.199 56 E HA 0.621 4.982 4.350 0.019 0.000 0.265 56 E C -1.111 175.529 176.600 0.065 0.000 0.882 56 E CA -0.742 55.706 56.400 0.081 0.000 0.759 56 E CB 1.550 31.282 29.700 0.054 0.000 1.148 56 E HN 0.715 nan 8.360 nan 0.000 0.412 57 M N 0.993 120.575 119.600 -0.030 0.000 2.578 57 M HA 0.434 4.925 4.480 0.019 0.000 0.276 57 M C -1.483 174.829 176.300 0.020 0.000 1.245 57 M CA -1.047 54.236 55.300 -0.028 0.000 0.871 57 M CB 1.469 34.010 32.600 -0.099 0.000 1.722 57 M HN 0.068 nan 8.290 nan 0.000 0.473 58 V N 2.884 122.823 119.914 0.041 0.000 2.585 58 V HA 0.075 4.206 4.120 0.019 0.000 0.296 58 V C 0.383 176.568 176.094 0.152 0.000 1.035 58 V CA -0.067 62.274 62.300 0.068 0.000 1.084 58 V CB 0.427 32.270 31.823 0.034 0.000 0.953 58 V HN 0.860 nan 8.190 nan 0.000 0.483 59 N N 7.356 126.139 118.700 0.139 0.000 2.411 59 N HA 0.185 4.936 4.740 0.019 0.000 0.259 59 N C -1.636 173.838 175.510 -0.059 0.000 1.103 59 N CA -1.870 51.196 53.050 0.027 0.000 0.954 59 N CB 1.808 40.303 38.487 0.014 0.000 1.085 59 N HN 0.284 nan 8.380 nan 0.000 0.485 60 P HA -0.078 nan 4.420 nan 0.000 0.221 60 P C 0.620 177.878 177.300 -0.069 0.000 1.145 60 P CA 1.295 64.354 63.100 -0.068 0.000 0.795 60 P CB 0.420 32.079 31.700 -0.069 0.000 0.775 61 K N -0.998 119.340 120.400 -0.103 0.000 2.288 61 K HA -0.015 4.316 4.320 0.019 0.000 0.201 61 K C 1.704 178.276 176.600 -0.047 0.000 1.048 61 K CA 1.721 57.963 56.287 -0.075 0.000 0.956 61 K CB -0.223 32.221 32.500 -0.093 0.000 0.746 61 K HN 0.293 nan 8.250 nan 0.000 0.461 62 T N -5.260 109.270 114.554 -0.040 0.000 2.958 62 T HA 0.216 4.577 4.350 0.019 0.000 0.256 62 T C 1.429 176.122 174.700 -0.010 0.000 0.983 62 T CA 0.342 62.430 62.100 -0.020 0.000 0.924 62 T CB 0.867 69.728 68.868 -0.013 0.000 1.136 62 T HN 0.202 nan 8.240 nan 0.000 0.506 63 G N 2.006 110.801 108.800 -0.009 0.000 2.189 63 G HA2 -0.263 3.709 3.960 0.019 0.000 0.267 63 G HA3 -0.263 3.709 3.960 0.019 0.000 0.267 63 G C 0.002 174.907 174.900 0.007 0.000 0.975 63 G CA 0.673 45.773 45.100 -0.000 0.000 0.644 63 G HN 0.627 nan 8.290 nan 0.000 0.537 64 M N 0.125 119.731 119.600 0.011 0.000 2.537 64 M HA 0.589 5.080 4.480 0.019 0.000 0.324 64 M C 0.572 176.891 176.300 0.031 0.000 1.187 64 M CA -0.881 54.429 55.300 0.017 0.000 0.993 64 M CB 1.731 34.338 32.600 0.011 0.000 1.666 64 M HN -0.025 nan 8.290 nan 0.000 0.461 65 L N 2.449 123.687 121.223 0.025 0.000 2.462 65 L HA 0.071 4.422 4.340 0.019 0.000 0.272 65 L C -0.455 176.430 176.870 0.026 0.000 1.166 65 L CA 0.200 55.056 54.840 0.026 0.000 0.880 65 L CB -0.087 41.980 42.059 0.013 0.000 1.142 65 L HN 0.542 nan 8.230 nan 0.000 0.473 66 D N 2.763 123.182 120.400 0.032 0.000 2.181 66 D HA 0.343 4.994 4.640 0.019 0.000 0.248 66 D C -0.313 175.958 176.300 -0.047 0.000 1.020 66 D CA -0.502 53.505 54.000 0.011 0.000 0.891 66 D CB 1.723 42.568 40.800 0.074 0.000 1.187 66 D HN 0.195 nan 8.370 nan 0.000 0.443 67 K N 1.173 121.547 120.400 -0.042 0.000 2.211 67 K HA 0.552 4.884 4.320 0.019 0.000 0.275 67 K C -0.714 175.843 176.600 -0.071 0.000 1.024 67 K CA -0.321 55.940 56.287 -0.044 0.000 0.887 67 K CB 0.813 33.295 32.500 -0.029 0.000 1.084 67 K HN 0.323 nan 8.250 nan 0.000 0.463 68 I N 2.758 123.284 120.570 -0.073 0.000 2.436 68 I HA 0.640 4.822 4.170 0.019 0.000 0.289 68 I C 0.432 176.609 176.117 0.099 0.000 1.010 68 I CA -0.446 60.788 61.300 -0.109 0.000 1.098 68 I CB 2.062 39.752 38.000 -0.517 0.000 1.266 68 I HN 0.758 nan 8.210 nan 0.000 0.434 69 G N 3.389 112.229 108.800 0.067 0.000 2.435 69 G HA2 0.589 4.561 3.960 0.019 0.000 0.296 69 G HA3 0.589 4.561 3.960 0.019 0.000 0.296 69 G C -1.292 173.612 174.900 0.007 0.000 1.240 69 G CA -0.287 44.838 45.100 0.041 0.000 0.872 69 G HN 0.756 nan 8.290 nan 0.000 0.480 70 A N 0.040 122.821 122.820 -0.064 0.000 2.587 70 A HA 0.387 4.718 4.320 0.019 0.000 0.235 70 A C 0.561 178.150 177.584 0.007 0.000 1.044 70 A CA 0.527 52.545 52.037 -0.030 0.000 0.754 70 A CB -0.276 18.692 19.000 -0.053 0.000 0.968 70 A HN 0.475 nan 8.150 nan 0.000 0.509 71 E N 1.010 121.225 120.200 0.025 0.000 2.383 71 E HA 0.346 4.707 4.350 0.019 0.000 0.257 71 E C 0.537 177.147 176.600 0.017 0.000 1.079 71 E CA 1.109 57.525 56.400 0.026 0.000 0.934 71 E CB 0.050 29.770 29.700 0.034 0.000 0.978 71 E HN 1.317 nan 8.360 nan 0.000 0.462 72 G N 3.913 112.722 108.800 0.014 0.000 2.768 72 G HA2 -0.045 3.926 3.960 0.019 0.000 0.666 72 G HA3 -0.045 3.926 3.960 0.019 0.000 0.666 72 G C -0.374 174.531 174.900 0.009 0.000 1.162 72 G CA -0.281 44.825 45.100 0.011 0.000 1.226 72 G HN 0.621 nan 8.290 nan 0.000 0.535 73 D N -0.225 120.179 120.400 0.008 0.000 2.153 73 D HA 0.255 4.907 4.640 0.019 0.000 0.388 73 D C 0.283 176.585 176.300 0.005 0.000 1.014 73 D CA 0.564 54.569 54.000 0.008 0.000 0.906 73 D CB 0.668 41.473 40.800 0.008 0.000 1.552 73 D HN 0.397 nan 8.370 nan 0.000 0.522 80 G N 1.403 110.186 108.800 -0.029 0.000 2.543 80 G HA2 0.836 4.807 3.960 0.019 0.000 0.267 80 G HA3 0.836 4.807 3.960 0.019 0.000 0.267 80 G C -2.262 172.629 174.900 -0.015 0.000 1.406 80 G CA -1.355 43.733 45.100 -0.020 0.000 1.048 80 G HN 0.556 nan 8.290 nan 0.000 0.548 81 P HA 0.168 nan 4.420 nan 0.000 0.267 81 P C -0.991 176.306 177.300 -0.006 0.000 1.205 81 P CA -0.105 62.992 63.100 -0.004 0.000 0.765 81 P CB 1.359 33.059 31.700 0.001 0.000 0.828 82 L N 5.561 126.782 121.223 -0.003 0.000 2.287 82 L HA 0.271 4.623 4.340 0.019 0.000 0.287 82 L C -0.410 176.460 176.870 0.000 0.000 1.022 82 L CA -0.726 54.111 54.840 -0.005 0.000 0.814 82 L CB 1.613 43.670 42.059 -0.003 0.000 1.217 82 L HN 0.085 nan 8.230 nan 0.000 0.420 83 V N 3.841 123.749 119.914 -0.009 0.000 2.614 83 V HA 0.232 4.363 4.120 0.019 0.000 0.291 83 V C 0.682 176.773 176.094 -0.004 0.000 1.049 83 V CA -0.244 62.055 62.300 -0.002 0.000 1.038 83 V CB 1.329 33.143 31.823 -0.014 0.000 0.980 83 V HN 0.901 nan 8.190 nan 0.000 0.481 84 S N 3.209 118.923 115.700 0.024 0.000 2.510 84 S HA 0.080 4.561 4.470 0.019 0.000 0.279 84 S C 1.237 175.874 174.600 0.061 0.000 1.284 84 S CA -0.064 58.161 58.200 0.042 0.000 1.059 84 S CB 0.533 63.764 63.200 0.051 0.000 0.901 84 S HN 0.921 nan 8.310 nan 0.000 0.491 85 E N 4.124 124.381 120.200 0.095 0.000 2.274 85 E HA -0.116 4.246 4.350 0.019 0.000 0.194 85 E C 1.365 178.075 176.600 0.183 0.000 0.996 85 E CA 0.752 57.258 56.400 0.176 0.000 0.840 85 E CB -0.090 29.794 29.700 0.307 0.000 0.772 85 E HN 0.707 nan 8.360 nan 0.000 0.491 86 K N 0.791 121.269 120.400 0.130 0.000 2.217 86 K HA -0.005 4.326 4.320 0.019 0.000 0.202 86 K C 1.832 178.489 176.600 0.095 0.000 1.051 86 K CA 1.068 57.416 56.287 0.101 0.000 0.952 86 K CB 0.172 32.719 32.500 0.078 0.000 0.736 86 K HN 0.073 nan 8.250 nan 0.000 0.453 87 K N 0.040 120.503 120.400 0.105 0.000 2.308 87 K HA 0.163 4.495 4.320 0.019 0.000 0.197 87 K C 0.403 177.095 176.600 0.153 0.000 1.049 87 K CA 0.013 56.363 56.287 0.105 0.000 0.991 87 K CB 0.664 33.215 32.500 0.086 0.000 0.836 87 K HN -0.027 nan 8.250 nan 0.000 0.500 88 A N 2.365 125.310 122.820 0.208 0.000 2.362 88 A HA 0.212 4.543 4.320 0.019 0.000 0.276 88 A C -0.537 177.313 177.584 0.443 0.000 1.153 88 A CA -0.137 52.103 52.037 0.339 0.000 0.813 88 A CB 0.183 19.325 19.000 0.237 0.000 1.081 88 A HN 0.083 nan 8.150 nan 0.000 0.507 89 K N 2.200 122.835 120.400 0.391 0.000 2.123 89 K HA 0.425 4.756 4.320 0.019 0.000 0.259 89 K C 0.706 177.504 176.600 0.330 0.000 0.960 89 K CA -0.665 55.769 56.287 0.245 0.000 0.872 89 K CB 1.444 34.033 32.500 0.147 0.000 1.079 89 K HN 0.652 nan 8.250 nan 0.000 0.440 90 L N 0.954 122.202 121.223 0.041 0.000 2.127 90 L HA -0.231 4.120 4.340 0.019 0.000 0.211 90 L C 2.280 179.472 176.870 0.537 0.000 1.089 90 L CA 1.517 56.467 54.840 0.183 0.000 0.757 90 L CB -0.652 41.381 42.059 -0.042 0.000 0.899 90 L HN 0.773 nan 8.230 nan 0.000 0.434 91 S N -1.334 114.570 115.700 0.340 0.000 2.500 91 S HA -0.167 4.314 4.470 0.019 0.000 0.239 91 S C 1.316 176.067 174.600 0.252 0.000 0.989 91 S CA 1.196 59.590 58.200 0.323 0.000 0.951 91 S CB -0.295 63.001 63.200 0.160 0.000 0.759 91 S HN 0.408 nan 8.310 nan 0.000 0.523 92 D N -0.652 119.916 120.400 0.280 0.000 2.346 92 D HA 0.188 4.839 4.640 0.019 0.000 0.206 92 D C 0.694 176.915 176.300 -0.131 0.000 1.001 92 D CA 0.618 54.663 54.000 0.074 0.000 0.871 92 D CB 0.092 40.926 40.800 0.057 0.000 0.943 92 D HN 0.558 nan 8.370 nan 0.000 0.518 93 Y N -1.086 119.335 120.300 0.201 0.000 2.769 93 Y HA 0.210 4.771 4.550 0.019 0.000 0.266 93 Y C 0.429 176.333 175.900 0.006 0.000 1.091 93 Y CA -0.350 57.800 58.100 0.084 0.000 1.272 93 Y CB 0.248 38.779 38.460 0.118 0.000 1.469 93 Y HN -0.261 nan 8.280 nan 0.000 0.475 94 F N 2.017 122.136 119.950 0.282 0.000 2.445 94 F HA 0.362 4.899 4.527 0.017 0.000 0.359 94 F C 0.727 176.513 175.800 -0.022 0.000 1.101 94 F CA -0.296 57.754 58.000 0.084 0.000 1.177 94 F CB 0.593 39.570 39.000 -0.038 0.000 1.110 94 F HN -0.120 nan 8.300 nan 0.000 0.522 95 T N 0.263 114.882 114.554 0.108 0.000 2.888 95 T HA 0.457 4.819 4.350 0.019 0.000 0.288 95 T C 0.811 175.510 174.700 -0.001 0.000 1.063 95 T CA -0.922 61.192 62.100 0.023 0.000 1.010 95 T CB 1.114 69.995 68.868 0.023 0.000 1.214 95 T HN 0.483 nan 8.240 nan 0.000 0.533 96 L N 0.250 121.455 121.223 -0.030 0.000 2.191 96 L HA -0.049 4.302 4.340 0.019 0.000 0.212 96 L C 2.452 179.320 176.870 -0.004 0.000 1.103 96 L CA 1.405 56.229 54.840 -0.027 0.000 0.769 96 L CB -0.556 41.481 42.059 -0.037 0.000 0.908 96 L HN 0.728 nan 8.230 nan 0.000 0.438 97 E N -0.683 119.518 120.200 0.002 0.000 2.076 97 E HA -0.079 4.283 4.350 0.019 0.000 0.190 97 E C 1.035 177.645 176.600 0.015 0.000 0.979 97 E CA 0.505 56.909 56.400 0.007 0.000 0.807 97 E CB -0.095 29.607 29.700 0.003 0.000 0.761 97 E HN 0.252 nan 8.360 nan 0.000 0.454 98 N N 1.024 119.736 118.700 0.020 0.000 2.801 98 N HA 0.042 4.793 4.740 0.019 0.000 0.235 98 N C -0.005 175.523 175.510 0.031 0.000 1.069 98 N CA -0.037 53.022 53.050 0.016 0.000 0.946 98 N CB 0.275 38.764 38.487 0.003 0.000 1.212 98 N HN 0.130 nan 8.380 nan 0.000 0.509 99 K N 0.872 121.311 120.400 0.065 0.000 2.374 99 K HA 0.229 4.560 4.320 0.019 0.000 0.202 99 K C 0.105 176.851 176.600 0.243 0.000 1.040 99 K CA -0.173 56.218 56.287 0.174 0.000 1.085 99 K CB 0.842 33.413 32.500 0.118 0.000 0.873 99 K HN 0.249 nan 8.250 nan 0.000 0.539 100 E N 1.032 121.302 120.200 0.116 0.000 2.199 100 E HA 0.569 4.930 4.350 0.019 0.000 0.269 100 E C -1.593 175.065 176.600 0.096 0.000 0.899 100 E CA -0.820 55.676 56.400 0.161 0.000 0.772 100 E CB 2.019 31.794 29.700 0.124 0.000 1.155 100 E HN 0.332 nan 8.360 nan 0.000 0.408 101 A N 3.327 126.281 122.820 0.223 0.000 2.423 101 A HA 0.643 4.974 4.320 0.019 0.000 0.304 101 A C -1.712 176.060 177.584 0.314 0.000 1.104 101 A CA -0.717 51.467 52.037 0.245 0.000 0.757 101 A CB 1.270 20.500 19.000 0.383 0.000 1.313 101 A HN 0.510 nan 8.150 nan 0.000 0.423 102 L N 1.213 122.612 121.223 0.293 0.000 2.287 102 L HA 0.579 4.931 4.340 0.019 0.000 0.287 102 L C -1.187 175.901 176.870 0.364 0.000 1.022 102 L CA -0.368 54.646 54.840 0.290 0.000 0.814 102 L CB 1.023 43.191 42.059 0.183 0.000 1.217 102 L HN 0.652 nan 8.230 nan 0.000 0.420 103 Y N 3.851 124.276 120.300 0.209 0.000 2.328 103 Y HA 0.597 5.157 4.550 0.017 0.000 0.337 103 Y C -0.443 175.540 175.900 0.137 0.000 1.008 103 Y CA -0.306 57.822 58.100 0.046 0.000 1.129 103 Y CB 1.220 39.685 38.460 0.009 0.000 1.185 103 Y HN 0.679 nan 8.280 nan 0.000 0.476 104 T N 7.303 121.697 114.554 -0.267 0.000 2.779 104 T HA 0.265 4.626 4.350 0.019 0.000 0.280 104 T C -1.855 172.661 174.700 -0.306 0.000 0.987 104 T CA -0.377 61.635 62.100 -0.146 0.000 0.966 104 T CB 0.465 69.347 68.868 0.023 0.000 0.933 104 T HN 0.517 nan 8.240 nan 0.000 0.442 105 Y N 3.099 123.218 120.300 -0.303 0.000 2.361 105 Y HA 0.473 5.033 4.550 0.017 0.000 0.337 105 Y C -0.503 175.309 175.900 -0.147 0.000 0.965 105 Y CA -1.055 56.883 58.100 -0.270 0.000 1.091 105 Y CB 1.078 39.387 38.460 -0.251 0.000 1.182 105 Y HN 0.731 nan 8.280 nan 0.000 0.450 106 D N 5.374 125.234 120.400 -0.900 0.000 4.669 106 D HA -0.204 4.447 4.640 0.019 0.000 0.240 106 D C -0.581 175.488 176.300 -0.386 0.000 1.111 106 D CA 0.468 53.952 54.000 -0.860 0.000 1.179 106 D CB -0.796 39.365 40.800 -1.065 0.000 0.750 106 D HN 0.499 nan 8.370 nan 0.000 0.360 107 F N 1.477 121.210 119.950 -0.361 0.000 2.771 107 F HA 0.208 4.746 4.527 0.018 0.000 0.299 107 F C 2.264 177.900 175.800 -0.272 0.000 1.177 107 F CA 0.857 58.699 58.000 -0.265 0.000 1.450 107 F CB -0.546 38.347 39.000 -0.178 0.000 1.114 107 F HN 0.372 nan 8.300 nan 0.000 0.587 108 G N -0.058 108.629 108.800 -0.189 0.000 2.508 108 G HA2 -0.124 3.847 3.960 0.019 0.000 0.212 108 G HA3 -0.124 3.847 3.960 0.019 0.000 0.212 108 G C 1.202 175.912 174.900 -0.316 0.000 1.206 108 G CA 0.267 45.234 45.100 -0.221 0.000 0.822 108 G HN 0.140 nan 8.290 nan 0.000 0.550 109 D N 0.159 120.259 120.400 -0.501 0.000 2.269 109 D HA -0.041 4.610 4.640 0.019 0.000 0.208 109 D C 1.032 176.861 176.300 -0.786 0.000 0.963 109 D CA 0.626 54.179 54.000 -0.744 0.000 0.864 109 D CB -0.161 39.949 40.800 -1.150 0.000 0.936 109 D HN 0.299 nan 8.370 nan 0.000 0.505 110 N N -0.440 117.932 118.700 -0.546 0.000 2.756 110 N HA -0.189 4.562 4.740 0.019 0.000 0.248 110 N C -1.344 174.031 175.510 -0.224 0.000 1.062 110 N CA 0.154 53.033 53.050 -0.285 0.000 0.696 110 N CB -1.560 36.804 38.487 -0.204 0.000 0.946 110 N HN 0.225 nan 8.380 nan 0.000 0.548 111 W N 0.865 122.118 121.300 -0.079 0.000 2.210 111 W HA 0.268 4.935 4.660 0.011 0.000 0.330 111 W C 0.932 177.510 176.519 0.099 0.000 1.334 111 W CA -0.477 56.884 57.345 0.026 0.000 1.227 111 W CB 0.523 29.975 29.460 -0.013 0.000 1.178 111 W HN 0.137 nan 8.180 nan 0.000 0.560 112 Q N 1.949 122.011 119.800 0.436 0.000 2.321 112 Q HA 0.492 4.843 4.340 0.019 0.000 0.270 112 Q C -1.182 175.056 176.000 0.396 0.000 1.032 112 Q CA -0.945 55.059 55.803 0.336 0.000 0.784 112 Q CB 2.716 31.584 28.738 0.216 0.000 1.264 112 Q HN 0.237 nan 8.270 nan 0.000 0.448 113 V N 3.101 123.282 119.914 0.445 0.000 2.378 113 V HA 0.282 4.414 4.120 0.019 0.000 0.288 113 V C -0.334 175.962 176.094 0.338 0.000 1.016 113 V CA -0.848 61.696 62.300 0.406 0.000 0.840 113 V CB 1.409 33.529 31.823 0.494 0.000 0.994 113 V HN 0.615 nan 8.190 nan 0.000 0.431 114 K N 3.511 124.064 120.400 0.254 0.000 2.339 114 K HA 0.493 4.825 4.320 0.019 0.000 0.286 114 K C -0.758 175.980 176.600 0.230 0.000 1.050 114 K CA -0.281 56.142 56.287 0.228 0.000 0.956 114 K CB 1.495 34.097 32.500 0.169 0.000 0.990 114 K HN 0.444 nan 8.250 nan 0.000 0.475 115 V N 4.173 124.256 119.914 0.281 0.000 2.357 115 V HA 0.303 4.435 4.120 0.019 0.000 0.284 115 V C -0.346 175.928 176.094 0.300 0.000 1.018 115 V CA -0.790 61.687 62.300 0.295 0.000 0.841 115 V CB 1.145 33.229 31.823 0.434 0.000 0.991 115 V HN 0.652 nan 8.190 nan 0.000 0.437 116 R N 4.593 125.211 120.500 0.197 0.000 2.439 116 R HA 0.586 4.937 4.340 0.019 0.000 0.310 116 R C -1.148 175.214 176.300 0.103 0.000 0.955 116 R CA -0.662 55.541 56.100 0.171 0.000 0.853 116 R CB 1.373 31.731 30.300 0.097 0.000 1.171 116 R HN 0.590 nan 8.270 nan 0.000 0.449 117 L N 4.249 125.546 121.223 0.124 0.000 2.433 117 L HA 0.212 4.563 4.340 0.019 0.000 0.275 117 L C 0.161 177.022 176.870 -0.014 0.000 1.128 117 L CA 1.002 55.830 54.840 -0.020 0.000 0.875 117 L CB 0.690 42.735 42.059 -0.024 0.000 1.171 117 L HN 0.911 nan 8.230 nan 0.000 0.463 118 E N 3.346 123.531 120.200 -0.026 0.000 2.244 118 E HA 0.135 4.496 4.350 0.019 0.000 0.196 118 E C -0.268 176.289 176.600 -0.072 0.000 0.939 118 E CA 0.377 56.756 56.400 -0.035 0.000 0.884 118 E CB 0.516 30.200 29.700 -0.026 0.000 0.850 118 E HN 0.542 nan 8.360 nan 0.000 0.481 119 K N 0.623 120.968 120.400 -0.091 0.000 2.527 119 K HA 0.482 4.813 4.320 0.019 0.000 0.260 119 K C -1.216 175.304 176.600 -0.134 0.000 0.937 119 K CA -0.383 55.797 56.287 -0.179 0.000 0.826 119 K CB 2.687 34.950 32.500 -0.395 0.000 1.359 119 K HN -0.120 nan 8.250 nan 0.000 0.434 120 I N 3.911 124.413 120.570 -0.113 0.000 2.355 120 I HA 0.398 4.579 4.170 0.019 0.000 0.288 120 I C -0.833 175.285 176.117 0.001 0.000 0.999 120 I CA -0.657 60.649 61.300 0.010 0.000 1.163 120 I CB 0.782 38.781 38.000 -0.001 0.000 1.316 120 I HN 0.306 nan 8.210 nan 0.000 0.454 121 L N 7.567 128.840 121.223 0.082 0.000 2.350 121 L HA 0.589 4.941 4.340 0.019 0.000 0.260 121 L C -2.417 174.513 176.870 0.099 0.000 1.015 121 L CA -2.037 52.837 54.840 0.056 0.000 0.821 121 L CB 2.931 44.987 42.059 -0.005 0.000 1.370 121 L HN 0.293 nan 8.230 nan 0.000 0.416 122 P HA 0.009 nan 4.420 nan 0.000 0.268 122 P C -0.867 176.459 177.300 0.044 0.000 1.204 122 P CA -0.208 62.916 63.100 0.041 0.000 0.768 122 P CB 0.575 32.292 31.700 0.029 0.000 0.842 123 R N 3.000 123.495 120.500 -0.009 0.000 2.585 123 R HA 0.038 4.389 4.340 0.019 0.000 0.275 123 R C 0.147 176.486 176.300 0.066 0.000 1.018 123 R CA 0.176 56.256 56.100 -0.033 0.000 1.072 123 R CB 0.267 30.474 30.300 -0.156 0.000 0.953 123 R HN 0.412 nan 8.270 nan 0.000 0.419 124 K N 2.967 123.494 120.400 0.212 0.000 2.172 124 K HA 0.042 4.374 4.320 0.019 0.000 0.276 124 K C -0.526 176.130 176.600 0.093 0.000 1.013 124 K CA -0.389 55.981 56.287 0.139 0.000 0.913 124 K CB 1.102 33.688 32.500 0.144 0.000 1.055 124 K HN 0.603 nan 8.250 nan 0.000 0.461 125 E N 1.856 122.070 120.200 0.025 0.000 2.360 125 E HA 0.063 4.424 4.350 0.019 0.000 0.269 125 E C 0.461 177.050 176.600 -0.018 0.000 1.022 125 E CA 0.866 57.261 56.400 -0.009 0.000 0.887 125 E CB 0.430 30.117 29.700 -0.022 0.000 0.990 125 E HN 0.857 nan 8.360 nan 0.000 0.426 126 G N 2.766 111.547 108.800 -0.031 0.000 2.205 126 G HA2 -0.267 3.705 3.960 0.019 0.000 0.261 126 G HA3 -0.267 3.705 3.960 0.019 0.000 0.261 126 G C 0.137 174.993 174.900 -0.075 0.000 0.980 126 G CA 0.238 45.311 45.100 -0.045 0.000 0.632 126 G HN 0.496 nan 8.290 nan 0.000 0.533 127 V N 0.790 120.643 119.914 -0.102 0.000 2.509 127 V HA 0.564 4.695 4.120 0.019 0.000 0.284 127 V C 0.391 176.287 176.094 -0.331 0.000 1.047 127 V CA -0.441 61.697 62.300 -0.271 0.000 0.952 127 V CB 1.745 33.313 31.823 -0.425 0.000 0.988 127 V HN 0.332 nan 8.190 nan 0.000 0.469 128 E N 3.723 123.719 120.200 -0.338 0.000 2.081 128 E HA 0.366 4.727 4.350 0.019 0.000 0.281 128 E C -1.267 175.125 176.600 -0.346 0.000 0.986 128 E CA -0.132 56.144 56.400 -0.206 0.000 0.796 128 E CB 0.388 30.022 29.700 -0.110 0.000 1.085 128 E HN 0.484 nan 8.360 nan 0.000 0.398 129 Y N 3.772 124.020 120.300 -0.087 0.000 2.354 129 Y HA 0.407 4.968 4.550 0.018 0.000 0.322 129 Y C -1.534 174.159 175.900 -0.344 0.000 1.253 129 Y CA -2.190 55.761 58.100 -0.248 0.000 1.272 129 Y CB 0.422 38.726 38.460 -0.259 0.000 1.255 129 Y HN 0.509 nan 8.280 nan 0.000 0.500 130 P HA 0.254 nan 4.420 nan 0.000 0.274 130 P C -0.976 175.875 177.300 -0.749 0.000 1.237 130 P CA -0.284 62.366 63.100 -0.751 0.000 0.793 130 P CB 0.574 31.457 31.700 -1.361 0.000 0.977 131 I N -2.121 118.203 120.570 -0.409 0.000 2.689 131 I HA 0.588 4.769 4.170 0.019 0.000 0.299 131 I C -1.060 175.108 176.117 0.085 0.000 1.059 131 I CA -1.100 60.130 61.300 -0.117 0.000 1.055 131 I CB 2.128 40.034 38.000 -0.158 0.000 1.243 131 I HN 0.274 nan 8.210 nan 0.000 0.425 132 C N 4.688 124.151 119.300 0.273 0.000 2.251 132 C HA 0.510 4.981 4.460 0.019 0.000 0.323 132 C C 1.599 176.668 174.990 0.131 0.000 1.241 132 C CA 0.409 59.576 59.018 0.248 0.000 1.601 132 C CB 0.204 28.111 27.740 0.280 0.000 2.251 132 C HN 1.024 nan 8.230 nan 0.000 0.488 133 T N 2.512 117.138 114.554 0.120 0.000 3.051 133 T HA 0.480 4.841 4.350 0.019 0.000 0.255 133 T C 0.518 175.292 174.700 0.124 0.000 1.085 133 T CA 0.710 62.868 62.100 0.096 0.000 1.109 133 T CB 0.128 69.055 68.868 0.098 0.000 0.921 133 T HN 1.437 nan 8.240 nan 0.000 0.488 134 A N -0.896 122.037 122.820 0.189 0.000 2.586 134 A HA 0.819 5.151 4.320 0.019 0.000 0.291 134 A C -0.308 177.337 177.584 0.101 0.000 1.062 134 A CA -0.384 51.778 52.037 0.207 0.000 0.666 134 A CB 1.018 20.260 19.000 0.403 0.000 1.281 134 A HN 1.124 nan 8.150 nan 0.000 0.421 135 G N -0.195 108.425 108.800 -0.301 0.000 2.338 135 G HA2 0.668 4.639 3.960 0.019 0.000 0.295 135 G HA3 0.668 4.639 3.960 0.019 0.000 0.295 135 G C -1.590 172.676 174.900 -1.056 0.000 1.461 135 G CA -0.023 44.412 45.100 -1.108 0.000 0.817 135 G HN 1.439 nan 8.290 nan 0.000 0.556 136 K N -0.444 119.108 120.400 -1.413 0.000 2.556 136 K HA 0.818 5.149 4.320 0.019 0.000 0.274 136 K C -0.452 175.813 176.600 -0.558 0.000 0.966 136 K CA -1.013 54.857 56.287 -0.694 0.000 0.865 136 K CB 2.006 34.259 32.500 -0.411 0.000 1.444 136 K HN 1.056 nan 8.250 nan 0.000 0.433 137 R N -0.598 119.733 120.500 -0.283 0.000 0.970 137 R HA -0.119 4.232 4.340 0.019 0.000 0.431 137 R C -0.672 175.495 176.300 -0.222 0.000 1.364 137 R CA 0.473 56.463 56.100 -0.184 0.000 1.167 137 R CB -1.105 29.120 30.300 -0.125 0.000 3.395 137 R HN 1.019 nan 8.270 nan 0.000 0.514 138 A N 2.067 124.815 122.820 -0.119 0.000 2.498 138 A HA 0.504 4.835 4.320 0.019 0.000 0.239 138 A C 0.841 178.338 177.584 -0.146 0.000 1.068 138 A CA 0.495 52.467 52.037 -0.108 0.000 0.766 138 A CB 0.393 19.313 19.000 -0.134 0.000 1.003 138 A HN 0.898 nan 8.150 nan 0.000 0.497 139 A N 1.728 124.402 122.820 -0.244 0.000 2.425 139 A HA 0.459 4.791 4.320 0.019 0.000 0.242 139 A C 0.741 178.135 177.584 -0.316 0.000 1.077 139 A CA 0.208 52.027 52.037 -0.363 0.000 0.781 139 A CB -0.291 18.380 19.000 -0.548 0.000 1.020 139 A HN 2.196 nan 8.150 nan 0.000 0.494 140 V N 0.084 119.689 119.914 -0.515 0.000 2.557 140 V HA 0.304 4.435 4.120 0.019 0.000 0.301 140 V C -2.457 173.488 176.094 -0.249 0.000 1.026 140 V CA -1.453 60.380 62.300 -0.779 0.000 1.137 140 V CB -0.359 30.751 31.823 -1.187 0.000 0.917 140 V HN 0.684 nan 8.190 nan 0.000 0.484 141 P HA 0.114 nan 4.420 nan 0.000 0.269 141 P C -0.047 177.436 177.300 0.306 0.000 1.209 141 P CA 0.000 63.217 63.100 0.194 0.000 0.776 141 P CB 0.304 32.158 31.700 0.256 0.000 0.876 142 E N 2.930 123.360 120.200 0.383 0.000 2.708 142 E HA -0.145 4.216 4.350 0.019 0.000 0.260 142 E C 0.368 177.278 176.600 0.515 0.000 0.937 142 E CA 1.138 57.799 56.400 0.436 0.000 0.953 142 E CB -0.241 29.754 29.700 0.492 0.000 0.915 142 E HN 0.505 nan 8.360 nan 0.000 0.487 143 D N 0.696 121.420 120.400 0.539 0.000 3.077 143 D HA -0.171 4.480 4.640 0.019 0.000 0.212 143 D C 0.722 177.368 176.300 0.577 0.000 1.125 143 D CA 1.309 55.578 54.000 0.449 0.000 0.970 143 D CB -1.569 39.448 40.800 0.361 0.000 1.110 143 D HN 0.512 nan 8.370 nan 0.000 0.419 144 S N -0.404 115.682 115.700 0.644 0.000 2.660 144 S HA 0.290 4.771 4.470 0.019 0.000 0.228 144 S C 1.599 176.283 174.600 0.140 0.000 0.966 144 S CA 0.978 59.363 58.200 0.307 0.000 0.940 144 S CB 0.308 63.692 63.200 0.306 0.000 0.773 144 S HN 1.080 nan 8.310 nan 0.000 0.535 145 G N 0.094 108.965 108.800 0.119 0.000 2.165 145 G HA2 0.298 4.270 3.960 0.019 0.000 0.226 145 G HA3 0.298 4.270 3.960 0.019 0.000 0.226 145 G C 0.825 175.595 174.900 -0.215 0.000 1.035 145 G CA -0.042 45.016 45.100 -0.070 0.000 0.744 145 G HN 1.836 nan 8.290 nan 0.000 0.501 146 G N -2.316 106.069 108.800 -0.692 0.000 2.796 146 G HA2 0.069 4.041 3.960 0.019 0.000 0.226 146 G HA3 0.069 4.041 3.960 0.019 0.000 0.226 146 G C 1.460 176.243 174.900 -0.195 0.000 1.381 146 G CA 1.655 46.140 45.100 -1.025 0.000 0.867 146 G HN 1.860 nan 8.290 nan 0.000 0.552 147 V N -3.450 116.453 119.914 -0.017 0.000 2.287 147 V HA -0.144 3.987 4.120 0.019 0.000 0.248 147 V C 2.347 178.554 176.094 0.187 0.000 1.053 147 V CA 2.797 65.220 62.300 0.206 0.000 1.027 147 V CB -1.321 30.543 31.823 0.068 0.000 0.646 147 V HN 0.796 nan 8.190 nan 0.000 0.447 148 W N 1.426 122.757 121.300 0.052 0.000 2.358 148 W HA 0.102 4.778 4.660 0.027 0.000 0.303 148 W C 2.784 179.304 176.519 0.002 0.000 1.208 148 W CA 1.079 58.434 57.345 0.017 0.000 1.274 148 W CB -0.864 28.584 29.460 -0.020 0.000 1.138 148 W HN 0.372 nan 8.180 nan 0.000 0.515 149 G N -0.400 108.521 108.800 0.201 0.000 2.446 149 G HA2 -0.374 3.597 3.960 0.019 0.000 0.217 149 G HA3 -0.374 3.597 3.960 0.019 0.000 0.217 149 G C 1.165 176.120 174.900 0.092 0.000 1.168 149 G CA 1.272 46.419 45.100 0.078 0.000 0.771 149 G HN 0.295 nan 8.290 nan 0.000 0.551 150 Y N 1.353 121.713 120.300 0.099 0.000 2.200 150 Y HA -0.035 4.523 4.550 0.015 0.000 0.290 150 Y C 2.741 178.674 175.900 0.055 0.000 1.137 150 Y CA 1.823 59.976 58.100 0.089 0.000 1.163 150 Y CB -0.179 38.428 38.460 0.246 0.000 0.988 150 Y HN 0.257 nan 8.280 nan 0.000 0.518 151 E N 0.621 120.849 120.200 0.047 0.000 2.077 151 E HA -0.173 4.188 4.350 0.019 0.000 0.193 151 E C 2.017 178.566 176.600 -0.085 0.000 0.989 151 E CA 1.748 58.112 56.400 -0.061 0.000 0.800 151 E CB -0.178 29.538 29.700 0.026 0.000 0.746 151 E HN 0.627 nan 8.360 nan 0.000 0.452 152 E N -0.396 119.791 120.200 -0.020 0.000 2.023 152 E HA -0.221 4.141 4.350 0.019 0.000 0.196 152 E C 2.168 178.677 176.600 -0.152 0.000 1.003 152 E CA 1.721 58.084 56.400 -0.061 0.000 0.809 152 E CB -0.218 29.468 29.700 -0.024 0.000 0.755 152 E HN 0.267 nan 8.360 nan 0.000 0.449 153 M N 0.281 119.764 119.600 -0.195 0.000 2.144 153 M HA -0.219 4.272 4.480 0.019 0.000 0.260 153 M C 2.179 178.338 176.300 -0.234 0.000 1.067 153 M CA 1.266 56.419 55.300 -0.243 0.000 1.095 153 M CB -0.104 32.316 32.600 -0.300 0.000 1.365 153 M HN 0.173 nan 8.290 nan 0.000 0.406 154 L N -0.194 120.854 121.223 -0.291 0.000 2.156 154 L HA -0.148 4.203 4.340 0.019 0.000 0.208 154 L C 1.636 178.419 176.870 -0.144 0.000 1.095 154 L CA 1.171 55.856 54.840 -0.257 0.000 0.770 154 L CB -0.418 41.415 42.059 -0.376 0.000 0.914 154 L HN 0.430 nan 8.230 nan 0.000 0.439 155 E N 0.105 120.218 120.200 -0.145 0.000 2.511 155 E HA 0.039 4.400 4.350 0.019 0.000 0.214 155 E C 1.007 177.500 176.600 -0.178 0.000 1.062 155 E CA 0.071 56.405 56.400 -0.110 0.000 1.213 155 E CB 0.397 30.048 29.700 -0.081 0.000 1.214 155 E HN 0.263 nan 8.360 nan 0.000 0.441 156 V N -2.035 117.756 119.914 -0.204 0.000 3.263 156 V HA 0.130 4.261 4.120 0.019 0.000 0.248 156 V C 1.733 177.850 176.094 0.039 0.000 1.145 156 V CA 0.190 62.335 62.300 -0.258 0.000 1.107 156 V CB -0.345 31.293 31.823 -0.309 0.000 0.797 156 V HN 0.354 nan 8.190 nan 0.000 0.467 157 L N 0.441 121.662 121.223 -0.002 0.000 2.456 157 L HA 0.040 4.391 4.340 0.019 0.000 0.224 157 L C 1.612 178.639 176.870 0.261 0.000 1.148 157 L CA 0.754 55.652 54.840 0.097 0.000 0.825 157 L CB -0.520 41.532 42.059 -0.013 0.000 0.937 157 L HN 0.338 nan 8.230 nan 0.000 0.450 162 H N 1.685 120.790 119.070 0.057 0.000 2.711 162 H HA 0.028 4.596 4.556 0.020 0.000 0.381 162 H C 0.890 176.283 175.328 0.108 0.000 1.535 162 H CA 1.565 57.676 56.048 0.106 0.000 1.470 162 H CB 1.064 30.925 29.762 0.166 0.000 1.551 162 H HN 0.673 nan 8.280 nan 0.000 0.613 163 E N -0.059 120.042 120.200 -0.165 0.000 2.230 163 E HA -0.050 4.311 4.350 0.019 0.000 0.192 163 E C 1.239 177.903 176.600 0.107 0.000 0.987 163 E CA 0.770 57.145 56.400 -0.042 0.000 0.841 163 E CB 0.064 29.686 29.700 -0.131 0.000 0.783 163 E HN 0.605 nan 8.360 nan 0.000 0.481 164 E N -0.367 119.996 120.200 0.271 0.000 2.489 164 E HA -0.043 4.319 4.350 0.019 0.000 0.193 164 E C 0.710 177.456 176.600 0.244 0.000 1.057 164 E CA -0.165 56.404 56.400 0.282 0.000 0.866 164 E CB -0.051 29.847 29.700 0.330 0.000 0.916 164 E HN 0.324 nan 8.360 nan 0.000 0.500 165 Y N 2.120 122.529 120.300 0.182 0.000 2.053 165 Y HA -0.294 4.266 4.550 0.017 0.000 0.277 165 Y C 2.050 178.004 175.900 0.091 0.000 1.159 165 Y CA 1.943 60.116 58.100 0.121 0.000 1.125 165 Y CB 0.113 38.645 38.460 0.120 0.000 0.969 165 Y HN 0.006 nan 8.280 nan 0.000 0.492 166 E N -0.357 119.984 120.200 0.236 0.000 2.160 166 E HA -0.232 4.130 4.350 0.019 0.000 0.195 166 E C 1.671 178.297 176.600 0.044 0.000 0.991 166 E CA 1.365 57.848 56.400 0.137 0.000 0.810 166 E CB -0.097 29.697 29.700 0.157 0.000 0.742 166 E HN 0.643 nan 8.360 nan 0.000 0.466 167 D N -0.475 119.960 120.400 0.058 0.000 2.149 167 D HA -0.063 4.588 4.640 0.019 0.000 0.206 167 D C 1.933 178.293 176.300 0.100 0.000 0.967 167 D CA 1.079 55.130 54.000 0.084 0.000 0.848 167 D CB -0.227 40.635 40.800 0.102 0.000 0.998 167 D HN 0.092 nan 8.370 nan 0.000 0.474 168 T N 1.524 116.094 114.554 0.026 0.000 2.649 168 T HA -0.158 4.203 4.350 0.019 0.000 0.268 168 T C 2.286 176.990 174.700 0.007 0.000 1.036 168 T CA 1.102 63.191 62.100 -0.018 0.000 1.157 168 T CB -0.573 68.205 68.868 -0.151 0.000 0.861 168 T HN -0.029 nan 8.240 nan 0.000 0.445 169 V N 1.158 121.016 119.914 -0.094 0.000 2.343 169 V HA -0.115 4.016 4.120 0.019 0.000 0.247 169 V C 2.400 178.516 176.094 0.036 0.000 1.051 169 V CA 1.401 63.668 62.300 -0.056 0.000 1.036 169 V CB -0.701 31.057 31.823 -0.108 0.000 0.654 169 V HN 0.309 nan 8.190 nan 0.000 0.451 170 L N -0.999 120.257 121.223 0.054 0.000 2.046 170 L HA -0.167 4.184 4.340 0.019 0.000 0.208 170 L C 2.051 178.964 176.870 0.072 0.000 1.077 170 L CA 2.085 56.959 54.840 0.057 0.000 0.747 170 L CB -0.597 41.496 42.059 0.057 0.000 0.896 170 L HN 0.473 nan 8.230 nan 0.000 0.432 171 W N -0.365 120.910 121.300 -0.041 0.000 2.354 171 W HA -0.212 4.463 4.660 0.025 0.000 0.315 171 W C 2.176 178.655 176.519 -0.066 0.000 1.206 171 W CA 1.850 59.171 57.345 -0.040 0.000 1.290 171 W CB 0.030 29.468 29.460 -0.038 0.000 1.152 171 W HN 0.061 nan 8.180 nan 0.000 0.489 172 L N -0.002 121.394 121.223 0.288 0.000 2.477 172 L HA 0.308 4.659 4.340 0.019 0.000 0.220 172 L C 1.161 178.050 176.870 0.032 0.000 1.106 172 L CA 0.438 55.313 54.840 0.059 0.000 0.851 172 L CB -1.017 40.897 42.059 -0.241 0.000 0.994 172 L HN 0.154 nan 8.230 nan 0.000 0.462 173 G N 0.323 109.166 108.800 0.072 0.000 2.746 173 G HA2 -0.223 3.748 3.960 0.019 0.000 0.685 173 G HA3 -0.223 3.748 3.960 0.019 0.000 0.685 173 G C -0.427 174.551 174.900 0.128 0.000 1.350 173 G CA -0.222 44.934 45.100 0.093 0.000 0.837 173 G HN 0.083 nan 8.290 nan 0.000 0.564 174 D N -0.106 120.355 120.400 0.103 0.000 2.277 174 D HA 0.082 4.734 4.640 0.019 0.000 0.209 174 D C 2.057 178.417 176.300 0.099 0.000 0.970 174 D CA 1.228 55.285 54.000 0.094 0.000 0.874 174 D CB -0.017 40.820 40.800 0.062 0.000 0.982 174 D HN 0.520 nan 8.370 nan 0.000 0.504 175 D N -0.040 120.417 120.400 0.095 0.000 2.378 175 D HA -0.147 4.504 4.640 0.019 0.000 0.222 175 D C 0.496 176.849 176.300 0.087 0.000 0.980 175 D CA -0.078 53.956 54.000 0.057 0.000 0.907 175 D CB -0.569 40.248 40.800 0.029 0.000 0.899 175 D HN 0.162 nan 8.370 nan 0.000 0.527 176 F N 2.119 122.088 119.950 0.033 0.000 2.543 176 F HA 0.187 4.723 4.527 0.016 0.000 0.375 176 F C 0.033 175.873 175.800 0.065 0.000 1.075 176 F CA -0.257 57.782 58.000 0.066 0.000 1.225 176 F CB 0.625 39.688 39.000 0.105 0.000 1.099 176 F HN -0.305 nan 8.300 nan 0.000 0.561 177 D N 8.512 128.538 120.400 -0.623 0.000 2.476 177 D HA 0.290 4.942 4.640 0.019 0.000 0.251 177 D C -1.982 173.978 176.300 -0.566 0.000 1.291 177 D CA -2.199 51.578 54.000 -0.373 0.000 0.939 177 D CB 1.812 42.516 40.800 -0.160 0.000 1.221 177 D HN 0.179 nan 8.370 nan 0.000 0.567 178 P HA -0.116 nan 4.420 nan 0.000 0.221 178 P C 0.449 177.728 177.300 -0.034 0.000 1.145 178 P CA 0.899 63.947 63.100 -0.085 0.000 0.795 178 P CB 0.602 32.378 31.700 0.127 0.000 0.775 179 E N -1.753 118.423 120.200 -0.040 0.000 2.472 179 E HA 0.009 4.370 4.350 0.019 0.000 0.196 179 E C 0.276 176.870 176.600 -0.010 0.000 1.033 179 E CA -0.346 56.046 56.400 -0.014 0.000 0.886 179 E CB -0.495 29.210 29.700 0.008 0.000 0.944 179 E HN 0.375 nan 8.360 nan 0.000 0.492 180 Y N 1.207 121.432 120.300 -0.124 0.000 2.436 180 Y HA 0.318 4.879 4.550 0.019 0.000 0.343 180 Y C -1.043 174.845 175.900 -0.019 0.000 1.008 180 Y CA -1.070 56.970 58.100 -0.100 0.000 1.241 180 Y CB 0.100 38.474 38.460 -0.143 0.000 1.153 180 Y HN -0.187 nan 8.280 nan 0.000 0.521 181 F N 6.601 125.969 119.950 -0.971 0.000 2.596 181 F HA 0.391 4.932 4.527 0.022 0.000 0.311 181 F C -1.935 173.333 175.800 -0.886 0.000 1.116 181 F CA -1.045 56.405 58.000 -0.918 0.000 0.957 181 F CB 1.444 40.109 39.000 -0.559 0.000 1.250 181 F HN 0.491 nan 8.300 nan 0.000 0.444 182 D N 7.364 126.754 120.400 -1.684 0.000 2.549 182 D HA 0.405 5.056 4.640 0.019 0.000 0.251 182 D C -2.234 173.192 176.300 -1.457 0.000 1.153 182 D CA -2.240 51.017 54.000 -1.239 0.000 0.861 182 D CB 2.988 43.419 40.800 -0.614 0.000 1.207 182 D HN 0.195 nan 8.370 nan 0.000 0.543 183 P HA -0.121 nan 4.420 nan 0.000 0.218 183 P C 0.683 177.774 177.300 -0.349 0.000 1.146 183 P CA 1.223 63.967 63.100 -0.593 0.000 0.813 183 P CB 0.381 31.952 31.700 -0.215 0.000 0.778 184 K N -1.156 119.049 120.400 -0.325 0.000 2.486 184 K HA -0.042 4.289 4.320 0.019 0.000 0.194 184 K C 1.188 177.672 176.600 -0.192 0.000 1.033 184 K CA 0.650 56.818 56.287 -0.199 0.000 1.004 184 K CB -0.237 32.171 32.500 -0.152 0.000 0.798 184 K HN 0.085 nan 8.250 nan 0.000 0.495 185 D N 0.288 120.531 120.400 -0.263 0.000 2.277 185 D HA -0.050 4.601 4.640 0.019 0.000 0.208 185 D C 0.004 176.191 176.300 -0.189 0.000 0.962 185 D CA 0.453 54.339 54.000 -0.191 0.000 0.865 185 D CB 0.182 40.866 40.800 -0.193 0.000 0.939 185 D HN -0.139 nan 8.370 nan 0.000 0.510 186 V N 0.971 120.745 119.914 -0.234 0.000 2.529 186 V HA 0.096 4.227 4.120 0.019 0.000 0.292 186 V C 0.563 176.432 176.094 -0.375 0.000 1.028 186 V CA 0.053 62.151 62.300 -0.335 0.000 1.074 186 V CB 1.140 32.709 31.823 -0.424 0.000 0.958 186 V HN -0.052 nan 8.190 nan 0.000 0.481 187 S N 5.341 120.808 115.700 -0.389 0.000 2.640 187 S HA 0.669 5.151 4.470 0.019 0.000 0.320 187 S C -0.534 173.882 174.600 -0.307 0.000 1.097 187 S CA -0.611 57.438 58.200 -0.252 0.000 1.092 187 S CB 0.186 63.307 63.200 -0.131 0.000 0.988 187 S HN 0.368 nan 8.310 nan 0.000 0.470 188 F N 0.000 119.926 119.950 -0.039 0.000 2.286 188 F HA 0.000 4.538 4.527 0.018 0.000 0.279 188 F CA 0.000 57.982 58.000 -0.031 0.000 1.383 188 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574