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 2fio_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKTQRGIYHN LKESEYVASN TDVTFFFSSE LYLNKFLDGY QEYRKKFNKK DATA SEQUENCE IERVAVTPWN MDMLADITFY SEVEKRGFHA WLKGDNATWR EVHVYALRIM DATA SEQUENCE TKPNTLDWSR IQKPRLRERR KSM 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 0.000 177.245 177.300 -0.091 0.000 1.155 2 P CA 0.000 63.119 63.100 0.031 0.000 0.800 2 P CB 0.000 31.778 31.700 0.131 0.000 0.726 3 K N 1.007 121.263 120.400 -0.240 0.000 6.568 3 K HA -0.051 4.269 4.320 0.001 0.000 0.743 3 K C 0.168 176.636 176.600 -0.220 0.000 1.943 3 K CA 0.762 56.729 56.287 -0.533 0.000 1.677 3 K CB -1.355 30.643 32.500 -0.835 0.000 1.940 3 K HN 0.875 nan 8.250 nan 0.000 0.318 4 T N 0.921 115.407 114.554 -0.112 0.000 2.640 4 T HA -0.087 4.264 4.350 0.001 0.000 0.316 4 T C 1.288 175.953 174.700 -0.058 0.000 1.036 4 T CA 0.509 62.587 62.100 -0.038 0.000 1.009 4 T CB 0.928 69.817 68.868 0.035 0.000 1.017 4 T HN 0.713 nan 8.240 nan 0.000 0.530 5 Q N -0.391 119.390 119.800 -0.032 0.000 2.297 5 Q HA -0.134 4.207 4.340 0.001 0.000 0.208 5 Q C 2.009 177.992 176.000 -0.028 0.000 0.981 5 Q CA 1.079 56.865 55.803 -0.028 0.000 0.876 5 Q CB 0.018 28.745 28.738 -0.018 0.000 0.921 5 Q HN 0.483 nan 8.270 nan 0.000 0.446 6 R N -1.641 118.841 120.500 -0.030 0.000 2.312 6 R HA 0.124 4.465 4.340 0.001 0.000 0.205 6 R C 0.759 177.035 176.300 -0.040 0.000 0.904 6 R CA 0.828 56.909 56.100 -0.033 0.000 1.052 6 R CB 1.156 31.436 30.300 -0.033 0.000 1.014 6 R HN 0.381 nan 8.270 nan 0.000 0.503 7 G N 1.292 110.060 108.800 -0.053 0.000 2.141 7 G HA2 -0.175 3.785 3.960 0.001 0.000 0.164 7 G HA3 -0.175 3.785 3.960 0.001 0.000 0.164 7 G C -0.348 174.533 174.900 -0.032 0.000 1.009 7 G CA -0.586 44.498 45.100 -0.027 0.000 0.677 7 G HN 0.084 nan 8.290 nan 0.000 0.508 8 I N 0.754 121.257 120.570 -0.113 0.000 2.392 8 I HA 0.554 4.725 4.170 0.001 0.000 0.295 8 I C -0.294 175.716 176.117 -0.179 0.000 0.985 8 I CA -1.939 59.290 61.300 -0.119 0.000 1.221 8 I CB 1.102 38.985 38.000 -0.195 0.000 1.366 8 I HN 0.111 nan 8.210 nan 0.000 0.467 9 Y N 4.827 125.132 120.300 0.009 0.000 2.417 9 Y HA 0.283 4.834 4.550 0.001 0.000 0.336 9 Y C 1.369 177.240 175.900 -0.049 0.000 0.961 9 Y CA -0.231 57.893 58.100 0.039 0.000 1.215 9 Y CB 0.577 39.092 38.460 0.093 0.000 1.120 9 Y HN 0.541 nan 8.280 nan 0.000 0.499 10 H N 0.887 120.051 119.070 0.157 0.000 2.529 10 H HA 0.001 4.558 4.556 0.001 0.000 0.277 10 H C 0.157 175.544 175.328 0.098 0.000 0.999 10 H CA 0.601 56.715 56.048 0.110 0.000 1.256 10 H CB 0.607 30.404 29.762 0.059 0.000 1.402 10 H HN 0.497 nan 8.280 nan 0.000 0.566 11 N N 1.404 120.227 118.700 0.204 0.000 2.816 11 N HA 0.011 4.752 4.740 0.001 0.000 0.236 11 N C 0.732 176.264 175.510 0.037 0.000 1.076 11 N CA -0.206 52.901 53.050 0.095 0.000 0.902 11 N CB 0.873 39.408 38.487 0.079 0.000 1.149 11 N HN 0.025 nan 8.380 nan 0.000 0.506 12 L N 3.058 124.274 121.223 -0.011 0.000 2.064 12 L HA -0.262 4.079 4.340 0.001 0.000 0.216 12 L C 2.152 178.846 176.870 -0.294 0.000 1.077 12 L CA 1.763 56.566 54.840 -0.063 0.000 0.766 12 L CB -0.545 41.511 42.059 -0.004 0.000 0.890 12 L HN 0.459 nan 8.230 nan 0.000 0.435 13 K N -0.351 119.718 120.400 -0.551 0.000 2.127 13 K HA -0.226 4.095 4.320 0.001 0.000 0.208 13 K C 1.675 178.052 176.600 -0.371 0.000 1.047 13 K CA 1.858 57.741 56.287 -0.673 0.000 0.927 13 K CB -0.294 31.907 32.500 -0.498 0.000 0.716 13 K HN 0.522 nan 8.250 nan 0.000 0.450 14 E N 0.892 120.965 120.200 -0.212 0.000 2.489 14 E HA 0.011 4.361 4.350 0.001 0.000 0.193 14 E C 0.401 176.737 176.600 -0.439 0.000 1.057 14 E CA -0.254 56.056 56.400 -0.151 0.000 0.866 14 E CB 0.420 30.143 29.700 0.039 0.000 0.916 14 E HN 0.083 nan 8.360 nan 0.000 0.500 15 S N 1.456 116.820 115.700 -0.559 0.000 2.576 15 S HA -0.075 4.395 4.470 0.001 0.000 0.272 15 S C 0.954 175.092 174.600 -0.769 0.000 1.352 15 S CA 0.032 57.588 58.200 -1.073 0.000 1.021 15 S CB 0.593 63.604 63.200 -0.316 0.000 0.887 15 S HN 0.381 nan 8.310 nan 0.000 0.542 16 E N 1.001 120.594 120.200 -1.011 0.000 2.562 16 E HA 0.136 4.487 4.350 0.001 0.000 0.214 16 E C -1.069 175.195 176.600 -0.560 0.000 0.979 16 E CA -0.230 55.791 56.400 -0.632 0.000 1.002 16 E CB 0.050 29.420 29.700 -0.550 0.000 1.048 16 E HN 0.604 nan 8.360 nan 0.000 0.488 17 Y N 1.421 121.676 120.300 -0.075 0.000 2.369 17 Y HA 0.462 5.014 4.550 0.003 0.000 0.337 17 Y C -0.212 175.698 175.900 0.017 0.000 0.961 17 Y CA -1.163 56.940 58.100 0.006 0.000 1.186 17 Y CB 1.351 39.859 38.460 0.081 0.000 1.139 17 Y HN -0.139 nan 8.280 nan 0.000 0.494 18 V N 0.629 120.561 119.914 0.030 0.000 3.049 18 V HA 0.998 5.119 4.120 0.001 0.000 0.309 18 V C -0.553 175.510 176.094 -0.052 0.000 1.148 18 V CA -1.406 60.788 62.300 -0.178 0.000 0.990 18 V CB 1.776 33.273 31.823 -0.544 0.000 1.039 18 V HN 0.756 nan 8.190 nan 0.000 0.430 19 A N 1.319 124.115 122.820 -0.039 0.000 2.475 19 A HA 0.968 5.288 4.320 0.001 0.000 0.301 19 A C -0.673 176.981 177.584 0.117 0.000 1.059 19 A CA -0.470 51.650 52.037 0.137 0.000 0.710 19 A CB 2.144 21.331 19.000 0.312 0.000 1.288 19 A HN 1.242 nan 8.150 nan 0.000 0.408 20 S N 0.237 116.023 115.700 0.144 0.000 2.536 20 S HA 0.473 4.944 4.470 0.001 0.000 0.271 20 S C -0.414 173.878 174.600 -0.514 0.000 1.134 20 S CA -0.317 57.775 58.200 -0.179 0.000 0.897 20 S CB 1.078 64.132 63.200 -0.243 0.000 1.094 20 S HN 1.059 nan 8.310 nan 0.000 0.473 21 N N 2.411 120.365 118.700 -1.244 0.000 2.251 21 N HA 0.150 4.891 4.740 0.001 0.000 0.217 21 N C 0.533 175.653 175.510 -0.649 0.000 1.124 21 N CA 0.571 52.856 53.050 -1.275 0.000 0.843 21 N CB 0.205 37.438 38.487 -2.090 0.000 1.024 21 N HN 0.665 nan 8.380 nan 0.000 0.501 22 T N -1.263 113.014 114.554 -0.461 0.000 7.990 22 T HA -0.149 4.202 4.350 0.001 0.000 0.305 22 T C 0.107 174.649 174.700 -0.263 0.000 2.080 22 T CA 1.694 63.625 62.100 -0.282 0.000 3.423 22 T CB -1.136 67.603 68.868 -0.214 0.000 1.630 22 T HN 0.392 nan 8.240 nan 0.000 0.911 23 D N -0.580 119.603 120.400 -0.361 0.000 2.626 23 D HA 0.360 5.001 4.640 0.001 0.000 0.274 23 D C 0.482 176.490 176.300 -0.487 0.000 1.045 23 D CA 0.592 54.377 54.000 -0.358 0.000 0.925 23 D CB 0.668 41.282 40.800 -0.310 0.000 1.260 23 D HN 0.385 nan 8.370 nan 0.000 0.490 24 V N 0.759 120.311 119.914 -0.604 0.000 2.628 24 V HA 0.513 4.633 4.120 0.001 0.000 0.306 24 V C -0.138 175.614 176.094 -0.570 0.000 1.045 24 V CA -0.440 61.502 62.300 -0.597 0.000 0.905 24 V CB 2.182 33.611 31.823 -0.656 0.000 0.997 24 V HN -0.084 nan 8.190 nan 0.000 0.436 25 T N 4.559 118.842 114.554 -0.452 0.000 2.824 25 T HA 0.643 4.994 4.350 0.001 0.000 0.282 25 T C -0.869 173.492 174.700 -0.564 0.000 0.993 25 T CA -0.115 61.712 62.100 -0.455 0.000 0.967 25 T CB 0.720 69.358 68.868 -0.382 0.000 0.960 25 T HN 0.353 nan 8.240 nan 0.000 0.441 26 F N 2.299 121.900 119.950 -0.582 0.000 2.469 26 F HA 0.629 5.157 4.527 0.002 0.000 0.332 26 F C -0.409 174.824 175.800 -0.946 0.000 1.103 26 F CA -1.239 56.157 58.000 -1.006 0.000 0.979 26 F CB 1.398 39.359 39.000 -1.732 0.000 1.137 26 F HN 0.433 nan 8.300 nan 0.000 0.463 27 F N 2.414 122.070 119.950 -0.490 0.000 2.450 27 F HA 0.570 5.097 4.527 -0.000 0.000 0.332 27 F C -0.577 175.027 175.800 -0.327 0.000 1.093 27 F CA -0.941 56.905 58.000 -0.256 0.000 1.003 27 F CB 1.198 40.107 39.000 -0.152 0.000 1.151 27 F HN 0.169 nan 8.300 nan 0.000 0.474 28 F N -0.500 119.566 119.950 0.194 0.000 2.593 28 F HA 0.329 4.856 4.527 0.000 0.000 0.320 28 F C 1.033 176.999 175.800 0.277 0.000 1.060 28 F CA -0.850 57.281 58.000 0.218 0.000 0.940 28 F CB 1.893 40.999 39.000 0.177 0.000 1.268 28 F HN 0.402 nan 8.300 nan 0.000 0.475 29 S N -1.076 114.893 115.700 0.448 0.000 2.528 29 S HA 0.178 4.648 4.470 0.001 0.000 0.219 29 S C 0.255 175.001 174.600 0.243 0.000 0.985 29 S CA 0.431 58.834 58.200 0.337 0.000 0.914 29 S CB -0.417 62.876 63.200 0.155 0.000 0.776 29 S HN 0.630 nan 8.310 nan 0.000 0.526 30 S N -0.480 115.224 115.700 0.006 0.000 2.550 30 S HA 0.472 4.943 4.470 0.001 0.000 0.270 30 S C 0.143 174.227 174.600 -0.861 0.000 1.145 30 S CA -0.699 57.168 58.200 -0.554 0.000 0.852 30 S CB 1.598 64.426 63.200 -0.620 0.000 1.119 30 S HN 0.104 nan 8.310 nan 0.000 0.465 31 E N 0.056 119.515 120.200 -1.235 0.000 2.110 31 E HA -0.146 4.205 4.350 0.001 0.000 0.193 31 E C 1.739 178.091 176.600 -0.412 0.000 0.988 31 E CA 1.269 57.212 56.400 -0.761 0.000 0.804 31 E CB -0.172 29.241 29.700 -0.478 0.000 0.745 31 E HN 0.631 nan 8.360 nan 0.000 0.458 32 L N 0.223 121.205 121.223 -0.402 0.000 2.043 32 L HA -0.236 4.105 4.340 0.001 0.000 0.212 32 L C 1.923 178.718 176.870 -0.125 0.000 1.075 32 L CA 1.724 56.405 54.840 -0.266 0.000 0.752 32 L CB -0.480 41.374 42.059 -0.341 0.000 0.891 32 L HN 0.232 nan 8.230 nan 0.000 0.432 33 Y N -1.425 118.741 120.300 -0.224 0.000 2.286 33 Y HA -0.105 4.445 4.550 0.001 0.000 0.293 33 Y C 2.273 177.869 175.900 -0.507 0.000 1.124 33 Y CA 0.776 58.748 58.100 -0.214 0.000 1.178 33 Y CB -1.013 37.437 38.460 -0.017 0.000 1.010 33 Y HN 0.214 nan 8.280 nan 0.000 0.536 34 L N 0.862 121.743 121.223 -0.569 0.000 2.012 34 L HA -0.227 4.114 4.340 0.001 0.000 0.210 34 L C 1.736 178.382 176.870 -0.375 0.000 1.073 34 L CA 1.946 56.243 54.840 -0.904 0.000 0.748 34 L CB -0.858 40.908 42.059 -0.489 0.000 0.891 34 L HN 0.112 nan 8.230 nan 0.000 0.431 35 N N -0.390 118.193 118.700 -0.195 0.000 2.300 35 N HA -0.158 4.582 4.740 0.001 0.000 0.179 35 N C 1.797 177.299 175.510 -0.014 0.000 1.016 35 N CA 0.980 53.991 53.050 -0.065 0.000 0.876 35 N CB -0.162 38.294 38.487 -0.052 0.000 0.979 35 N HN 0.447 nan 8.380 nan 0.000 0.432 36 K N 0.249 120.635 120.400 -0.023 0.000 2.057 36 K HA -0.109 4.212 4.320 0.001 0.000 0.207 36 K C 1.913 178.528 176.600 0.025 0.000 1.049 36 K CA 0.930 57.233 56.287 0.027 0.000 0.931 36 K CB -0.157 32.365 32.500 0.037 0.000 0.714 36 K HN 0.064 nan 8.250 nan 0.000 0.440 37 F N 1.109 120.934 119.950 -0.208 0.000 2.163 37 F HA -0.074 4.454 4.527 0.001 0.000 0.297 37 F C 1.563 177.457 175.800 0.156 0.000 1.094 37 F CA 1.175 59.065 58.000 -0.183 0.000 1.290 37 F CB 0.031 38.884 39.000 -0.244 0.000 1.017 37 F HN -0.063 nan 8.300 nan 0.000 0.483 38 L N -0.217 121.091 121.223 0.142 0.000 2.313 38 L HA -0.104 4.236 4.340 0.001 0.000 0.214 38 L C 1.666 178.644 176.870 0.180 0.000 1.119 38 L CA 0.710 55.693 54.840 0.237 0.000 0.809 38 L CB -0.614 41.586 42.059 0.233 0.000 0.933 38 L HN 0.062 nan 8.230 nan 0.000 0.449 39 D N -0.011 120.447 120.400 0.097 0.000 2.183 39 D HA -0.049 4.591 4.640 0.001 0.000 0.205 39 D C 1.928 178.236 176.300 0.013 0.000 0.962 39 D CA 1.333 55.361 54.000 0.047 0.000 0.849 39 D CB 0.074 40.902 40.800 0.047 0.000 0.978 39 D HN 0.267 nan 8.370 nan 0.000 0.488 40 G N -0.320 108.548 108.800 0.113 0.000 3.324 40 G HA2 -0.013 3.948 3.960 0.001 0.000 0.251 40 G HA3 -0.013 3.948 3.960 0.001 0.000 0.251 40 G C 1.055 175.887 174.900 -0.113 0.000 1.072 40 G CA -0.141 44.994 45.100 0.058 0.000 0.787 40 G HN 0.294 nan 8.290 nan 0.000 0.537 41 Y N 0.190 120.435 120.300 -0.091 0.000 2.242 41 Y HA -0.025 4.526 4.550 0.001 0.000 0.291 41 Y C 2.363 178.164 175.900 -0.164 0.000 1.137 41 Y CA 1.500 59.432 58.100 -0.280 0.000 1.181 41 Y CB -0.264 37.898 38.460 -0.498 0.000 0.989 41 Y HN 0.235 nan 8.280 nan 0.000 0.527 42 Q N 0.507 119.860 119.800 -0.745 0.000 2.084 42 Q HA -0.211 4.130 4.340 0.001 0.000 0.202 42 Q C 2.345 178.224 176.000 -0.201 0.000 0.978 42 Q CA 1.872 57.411 55.803 -0.440 0.000 0.844 42 Q CB -0.169 28.264 28.738 -0.507 0.000 0.898 42 Q HN 0.768 nan 8.270 nan 0.000 0.426 43 E N -0.240 119.835 120.200 -0.208 0.000 2.047 43 E HA -0.238 4.113 4.350 0.001 0.000 0.191 43 E C 1.741 178.256 176.600 -0.143 0.000 0.987 43 E CA 0.873 57.189 56.400 -0.140 0.000 0.799 43 E CB -0.177 29.454 29.700 -0.116 0.000 0.752 43 E HN 0.375 nan 8.360 nan 0.000 0.449 44 Y N 1.375 121.456 120.300 -0.366 0.000 2.193 44 Y HA -0.245 4.306 4.550 0.001 0.000 0.285 44 Y C 2.272 178.103 175.900 -0.116 0.000 1.166 44 Y CA 2.074 59.939 58.100 -0.392 0.000 1.181 44 Y CB -0.011 37.856 38.460 -0.987 0.000 0.976 44 Y HN -0.022 nan 8.280 nan 0.000 0.520 45 R N 0.023 120.531 120.500 0.014 0.000 2.081 45 R HA -0.178 4.162 4.340 0.001 0.000 0.235 45 R C 2.333 178.661 176.300 0.045 0.000 1.131 45 R CA 1.823 57.970 56.100 0.079 0.000 0.960 45 R CB -0.256 30.113 30.300 0.115 0.000 0.856 45 R HN 0.292 nan 8.270 nan 0.000 0.436 46 K N 0.763 121.152 120.400 -0.018 0.000 1.991 46 K HA -0.223 4.098 4.320 0.001 0.000 0.212 46 K C 2.117 178.687 176.600 -0.049 0.000 1.049 46 K CA 1.706 57.979 56.287 -0.024 0.000 0.932 46 K CB -0.134 32.338 32.500 -0.046 0.000 0.717 46 K HN 0.030 nan 8.250 nan 0.000 0.441 47 K N 0.135 120.462 120.400 -0.121 0.000 2.209 47 K HA -0.173 4.148 4.320 0.001 0.000 0.204 47 K C 1.984 178.467 176.600 -0.194 0.000 1.048 47 K CA 1.135 57.320 56.287 -0.170 0.000 0.940 47 K CB -0.120 32.240 32.500 -0.234 0.000 0.729 47 K HN 0.070 nan 8.250 nan 0.000 0.451 48 F N 1.743 121.484 119.950 -0.348 0.000 2.098 48 F HA -0.114 4.414 4.527 0.002 0.000 0.294 48 F C 1.839 177.583 175.800 -0.093 0.000 1.107 48 F CA 1.693 59.538 58.000 -0.259 0.000 1.234 48 F CB -0.355 38.530 39.000 -0.193 0.000 1.002 48 F HN 0.094 nan 8.300 nan 0.000 0.472 49 N N 0.264 119.066 118.700 0.169 0.000 2.205 49 N HA -0.180 4.561 4.740 0.001 0.000 0.186 49 N C 1.666 177.165 175.510 -0.019 0.000 1.015 49 N CA 1.372 54.487 53.050 0.109 0.000 0.862 49 N CB -0.088 38.470 38.487 0.119 0.000 0.986 49 N HN 0.281 nan 8.380 nan 0.000 0.429 50 K N 0.596 120.962 120.400 -0.056 0.000 1.973 50 K HA -0.084 4.237 4.320 0.001 0.000 0.212 50 K C 1.808 178.343 176.600 -0.108 0.000 1.047 50 K CA 1.217 57.462 56.287 -0.070 0.000 0.937 50 K CB -0.113 32.345 32.500 -0.070 0.000 0.721 50 K HN 0.120 nan 8.250 nan 0.000 0.440 51 K N 0.641 120.942 120.400 -0.166 0.000 2.052 51 K HA -0.196 4.125 4.320 0.001 0.000 0.215 51 K C 2.065 178.553 176.600 -0.187 0.000 1.053 51 K CA 1.578 57.751 56.287 -0.190 0.000 0.934 51 K CB -0.261 32.075 32.500 -0.273 0.000 0.717 51 K HN 0.120 nan 8.250 nan 0.000 0.450 52 I N 1.633 122.052 120.570 -0.252 0.000 2.286 52 I HA -0.206 3.964 4.170 0.001 0.000 0.248 52 I C 1.958 178.035 176.117 -0.066 0.000 1.115 52 I CA 1.543 62.745 61.300 -0.165 0.000 1.392 52 I CB -0.881 37.031 38.000 -0.146 0.000 1.065 52 I HN 0.276 nan 8.210 nan 0.000 0.418 53 E N 0.386 120.555 120.200 -0.052 0.000 2.268 53 E HA -0.142 4.209 4.350 0.001 0.000 0.195 53 E C 1.951 178.531 176.600 -0.034 0.000 0.995 53 E CA 0.455 56.838 56.400 -0.028 0.000 0.836 53 E CB 0.018 29.706 29.700 -0.020 0.000 0.763 53 E HN 0.480 nan 8.360 nan 0.000 0.491 54 R N 0.139 120.611 120.500 -0.047 0.000 2.299 54 R HA 0.032 4.373 4.340 0.001 0.000 0.197 54 R C 1.679 177.959 176.300 -0.034 0.000 0.971 54 R CA 0.339 56.415 56.100 -0.040 0.000 1.030 54 R CB 0.442 30.714 30.300 -0.046 0.000 0.932 54 R HN 0.059 nan 8.270 nan 0.000 0.477 55 V N -0.210 119.683 119.914 -0.035 0.000 3.048 55 V HA 0.293 4.413 4.120 0.001 0.000 0.241 55 V C 0.558 176.646 176.094 -0.010 0.000 1.129 55 V CA 0.818 63.104 62.300 -0.023 0.000 1.128 55 V CB 0.752 32.559 31.823 -0.027 0.000 0.849 55 V HN 0.271 nan 8.190 nan 0.000 0.475 56 A N -0.672 122.143 122.820 -0.008 0.000 2.605 56 A HA 0.688 5.008 4.320 0.001 0.000 0.294 56 A C -1.592 175.988 177.584 -0.007 0.000 1.062 56 A CA -0.324 51.712 52.037 -0.001 0.000 0.682 56 A CB 1.702 20.712 19.000 0.018 0.000 1.278 56 A HN -0.060 nan 8.150 nan 0.000 0.410 57 V N 2.261 122.161 119.914 -0.024 0.000 2.357 57 V HA 0.738 4.859 4.120 0.001 0.000 0.284 57 V C 0.383 176.425 176.094 -0.086 0.000 1.018 57 V CA 0.386 62.660 62.300 -0.044 0.000 0.841 57 V CB 1.197 32.992 31.823 -0.047 0.000 0.991 57 V HN 1.297 nan 8.190 nan 0.000 0.437 58 T N 2.406 116.889 114.554 -0.118 0.000 2.901 58 T HA 0.594 4.945 4.350 0.001 0.000 0.293 58 T C -2.424 172.027 174.700 -0.415 0.000 1.084 58 T CA -1.783 60.140 62.100 -0.296 0.000 1.008 58 T CB 2.372 71.088 68.868 -0.254 0.000 1.170 58 T HN 0.460 nan 8.240 nan 0.000 0.509 59 P HA 0.268 nan 4.420 nan 0.000 0.249 59 P C -1.101 175.920 177.300 -0.466 0.000 1.593 59 P CA -0.402 62.300 63.100 -0.664 0.000 0.896 59 P CB -0.531 30.677 31.700 -0.821 0.000 1.581 60 W N 0.137 121.454 121.300 0.029 0.000 2.706 60 W HA 0.389 5.050 4.660 0.002 0.000 0.346 60 W C 0.356 176.901 176.519 0.045 0.000 1.071 60 W CA -1.200 56.165 57.345 0.033 0.000 1.206 60 W CB 1.237 30.720 29.460 0.040 0.000 1.413 60 W HN -0.132 nan 8.180 nan 0.000 0.542 61 N N 2.677 121.575 118.700 0.330 0.000 2.500 61 N HA 0.148 4.888 4.740 0.001 0.000 0.236 61 N C 0.367 175.981 175.510 0.174 0.000 1.022 61 N CA -0.315 52.852 53.050 0.196 0.000 0.935 61 N CB 0.493 39.060 38.487 0.135 0.000 1.147 61 N HN 0.430 nan 8.380 nan 0.000 0.512 62 M N 1.647 121.369 119.600 0.203 0.000 2.530 62 M HA 0.028 4.509 4.480 0.001 0.000 0.231 62 M C 0.259 176.613 176.300 0.090 0.000 1.180 62 M CA 0.022 55.437 55.300 0.192 0.000 0.985 62 M CB -0.202 32.609 32.600 0.352 0.000 1.623 62 M HN 0.542 nan 8.290 nan 0.000 0.475 63 D N 1.311 121.769 120.400 0.098 0.000 2.092 63 D HA -0.183 4.458 4.640 0.001 0.000 0.193 63 D C 1.785 178.139 176.300 0.089 0.000 0.994 63 D CA 1.379 55.435 54.000 0.093 0.000 0.828 63 D CB -0.038 40.848 40.800 0.143 0.000 0.963 63 D HN 0.273 nan 8.370 nan 0.000 0.450 64 M N 0.875 120.538 119.600 0.105 0.000 2.106 64 M HA -0.152 4.329 4.480 0.001 0.000 0.259 64 M C 1.901 178.264 176.300 0.105 0.000 1.068 64 M CA 1.036 56.434 55.300 0.162 0.000 1.100 64 M CB -0.623 32.030 32.600 0.089 0.000 1.351 64 M HN 0.062 nan 8.290 nan 0.000 0.404 65 L N 0.275 121.498 121.223 0.000 0.000 2.131 65 L HA 0.002 4.343 4.340 0.001 0.000 0.210 65 L C 2.210 178.935 176.870 -0.242 0.000 1.092 65 L CA 2.112 56.926 54.840 -0.043 0.000 0.759 65 L CB -1.307 40.779 42.059 0.045 0.000 0.903 65 L HN 0.343 nan 8.230 nan 0.000 0.435 66 A N -0.867 121.656 122.820 -0.495 0.000 1.930 66 A HA -0.162 4.159 4.320 0.001 0.000 0.217 66 A C 1.918 179.514 177.584 0.021 0.000 1.175 66 A CA 1.575 53.203 52.037 -0.682 0.000 0.627 66 A CB -0.696 18.000 19.000 -0.508 0.000 0.815 66 A HN 0.491 nan 8.150 nan 0.000 0.443 67 D N 0.445 120.942 120.400 0.162 0.000 2.178 67 D HA -0.129 4.512 4.640 0.001 0.000 0.201 67 D C 1.847 178.372 176.300 0.374 0.000 0.980 67 D CA 1.435 55.648 54.000 0.355 0.000 0.842 67 D CB -0.356 40.738 40.800 0.490 0.000 0.948 67 D HN 0.655 nan 8.370 nan 0.000 0.472 68 I N -0.157 120.579 120.570 0.277 0.000 2.406 68 I HA -0.134 4.037 4.170 0.001 0.000 0.249 68 I C 2.014 178.279 176.117 0.247 0.000 1.122 68 I CA 0.947 62.397 61.300 0.251 0.000 1.431 68 I CB -0.919 37.127 38.000 0.077 0.000 1.087 68 I HN -0.140 nan 8.210 nan 0.000 0.424 69 T N 1.320 116.023 114.554 0.248 0.000 2.746 69 T HA -0.161 4.190 4.350 0.001 0.000 0.267 69 T C 1.740 176.535 174.700 0.158 0.000 1.039 69 T CA 1.535 63.813 62.100 0.298 0.000 1.142 69 T CB -0.477 68.664 68.868 0.455 0.000 0.866 69 T HN 0.333 nan 8.240 nan 0.000 0.444 70 F N 0.238 120.065 119.950 -0.206 0.000 2.113 70 F HA -0.154 4.374 4.527 0.001 0.000 0.297 70 F C 2.349 178.094 175.800 -0.093 0.000 1.103 70 F CA 0.903 58.622 58.000 -0.468 0.000 1.248 70 F CB -0.162 38.524 39.000 -0.523 0.000 0.999 70 F HN 0.108 nan 8.300 nan 0.000 0.475 71 Y N 1.224 121.454 120.300 -0.116 0.000 2.053 71 Y HA -0.319 4.232 4.550 0.002 0.000 0.277 71 Y C 2.617 178.284 175.900 -0.388 0.000 1.159 71 Y CA 1.954 59.753 58.100 -0.501 0.000 1.125 71 Y CB -1.120 36.619 38.460 -1.200 0.000 0.969 71 Y HN -0.009 nan 8.280 nan 0.000 0.492 72 S N 0.227 115.738 115.700 -0.315 0.000 2.402 72 S HA -0.232 4.239 4.470 0.001 0.000 0.233 72 S C 1.787 176.232 174.600 -0.259 0.000 1.030 72 S CA 1.695 59.744 58.200 -0.252 0.000 1.003 72 S CB -0.346 62.905 63.200 0.085 0.000 0.813 72 S HN 0.604 nan 8.310 nan 0.000 0.477 73 E N 0.038 120.124 120.200 -0.189 0.000 2.216 73 E HA -0.017 4.334 4.350 0.001 0.000 0.192 73 E C 1.883 178.308 176.600 -0.290 0.000 0.988 73 E CA 0.673 56.981 56.400 -0.152 0.000 0.834 73 E CB 0.044 29.741 29.700 -0.004 0.000 0.772 73 E HN 0.308 nan 8.360 nan 0.000 0.479 74 V N 0.903 120.540 119.914 -0.461 0.000 2.500 74 V HA -0.082 4.038 4.120 0.001 0.000 0.243 74 V C 0.948 176.550 176.094 -0.819 0.000 1.039 74 V CA 0.700 62.658 62.300 -0.570 0.000 1.053 74 V CB 0.131 31.612 31.823 -0.570 0.000 0.695 74 V HN 0.080 nan 8.190 nan 0.000 0.463 75 E N 1.246 121.003 120.200 -0.740 0.000 1.932 75 E HA 0.083 4.434 4.350 0.001 0.000 0.275 75 E C 0.995 177.290 176.600 -0.509 0.000 1.159 75 E CA 0.048 56.033 56.400 -0.690 0.000 0.905 75 E CB 0.485 29.697 29.700 -0.814 0.000 1.059 75 E HN 0.085 nan 8.360 nan 0.000 0.400 76 K N 3.459 123.581 120.400 -0.463 0.000 2.305 76 K HA 0.066 4.387 4.320 0.001 0.000 0.199 76 K C 0.728 177.298 176.600 -0.049 0.000 1.047 76 K CA 0.499 56.670 56.287 -0.193 0.000 0.976 76 K CB 0.193 32.636 32.500 -0.095 0.000 0.765 76 K HN 0.389 nan 8.250 nan 0.000 0.474 77 R N 0.410 120.922 120.500 0.020 0.000 2.356 77 R HA 0.180 4.521 4.340 0.001 0.000 0.234 77 R C 0.531 176.855 176.300 0.039 0.000 0.929 77 R CA 0.191 56.329 56.100 0.064 0.000 1.084 77 R CB 0.456 30.808 30.300 0.087 0.000 1.105 77 R HN 0.171 nan 8.270 nan 0.000 0.515 78 G N 0.600 109.388 108.800 -0.020 0.000 2.350 78 G HA2 0.080 4.041 3.960 0.001 0.000 0.282 78 G HA3 0.080 4.041 3.960 0.001 0.000 0.282 78 G C -1.960 172.952 174.900 0.020 0.000 1.314 78 G CA -0.946 44.168 45.100 0.023 0.000 0.915 78 G HN 0.097 nan 8.290 nan 0.000 0.499 79 F N 0.939 120.881 119.950 -0.012 0.000 2.689 79 F HA 0.699 5.227 4.527 0.002 0.000 0.332 79 F C -1.141 174.807 175.800 0.246 0.000 1.209 79 F CA -0.571 57.476 58.000 0.077 0.000 1.028 79 F CB 1.931 40.966 39.000 0.059 0.000 1.291 79 F HN 0.883 nan 8.300 nan 0.000 0.500 80 H N 4.410 123.390 119.070 -0.151 0.000 2.966 80 H HA 0.838 5.395 4.556 0.001 0.000 0.347 80 H C -1.817 173.450 175.328 -0.102 0.000 1.048 80 H CA -0.045 55.996 56.048 -0.012 0.000 1.295 80 H CB 1.737 31.469 29.762 -0.051 0.000 1.744 80 H HN 0.923 nan 8.280 nan 0.000 0.513 81 A N 3.143 125.744 122.820 -0.365 0.000 2.566 81 A HA 0.663 4.984 4.320 0.001 0.000 0.292 81 A C -1.901 175.761 177.584 0.130 0.000 1.112 81 A CA -0.756 51.221 52.037 -0.100 0.000 0.707 81 A CB 1.327 20.336 19.000 0.015 0.000 1.302 81 A HN 0.458 nan 8.150 nan 0.000 0.409 82 W N -0.497 120.738 121.300 -0.109 0.000 2.844 82 W HA 0.668 5.328 4.660 -0.002 0.000 0.340 82 W C -1.162 175.244 176.519 -0.189 0.000 1.093 82 W CA -1.001 56.280 57.345 -0.106 0.000 1.212 82 W CB 1.890 31.344 29.460 -0.011 0.000 1.422 82 W HN 0.472 nan 8.180 nan 0.000 0.515 83 L N 3.506 124.747 121.223 0.030 0.000 2.353 83 L HA 0.368 4.708 4.340 0.001 0.000 0.270 83 L C 0.228 177.025 176.870 -0.122 0.000 1.003 83 L CA -1.126 53.632 54.840 -0.138 0.000 0.862 83 L CB 0.464 42.438 42.059 -0.141 0.000 1.221 83 L HN 0.580 nan 8.230 nan 0.000 0.430 84 K N 4.218 124.539 120.400 -0.131 0.000 3.077 84 K HA -0.200 4.121 4.320 0.001 0.000 0.264 84 K C 0.985 177.535 176.600 -0.083 0.000 1.008 84 K CA 0.824 57.051 56.287 -0.100 0.000 0.740 84 K CB -1.565 30.871 32.500 -0.107 0.000 1.273 84 K HN 1.219 nan 8.250 nan 0.000 0.477 85 G N -1.042 107.731 108.800 -0.045 0.000 2.254 85 G HA2 -0.245 3.716 3.960 0.001 0.000 0.225 85 G HA3 -0.245 3.716 3.960 0.001 0.000 0.225 85 G C -0.093 174.463 174.900 -0.573 0.000 1.003 85 G CA 0.201 45.170 45.100 -0.219 0.000 0.622 85 G HN 0.390 nan 8.290 nan 0.000 0.507 86 D N 0.501 120.668 120.400 -0.387 0.000 2.340 86 D HA 0.385 5.026 4.640 0.001 0.000 0.251 86 D C 0.291 176.321 176.300 -0.450 0.000 1.080 86 D CA -0.475 53.272 54.000 -0.420 0.000 0.971 86 D CB 0.609 41.281 40.800 -0.214 0.000 1.137 86 D HN 0.252 nan 8.370 nan 0.000 0.475 87 N N -0.697 117.791 118.700 -0.353 0.000 2.497 87 N HA 0.370 5.111 4.740 0.001 0.000 0.268 87 N C -1.103 174.396 175.510 -0.019 0.000 1.171 87 N CA -0.079 52.886 53.050 -0.143 0.000 0.948 87 N CB 0.565 39.031 38.487 -0.035 0.000 1.069 87 N HN 0.370 nan 8.380 nan 0.000 0.460 88 A N 1.831 124.695 122.820 0.074 0.000 2.355 88 A HA 0.519 4.840 4.320 0.001 0.000 0.317 88 A C 0.147 177.868 177.584 0.228 0.000 1.094 88 A CA -0.779 51.328 52.037 0.117 0.000 0.764 88 A CB 0.714 19.780 19.000 0.109 0.000 1.230 88 A HN 0.648 nan 8.150 nan 0.000 0.448 89 T N -1.404 113.276 114.554 0.209 0.000 2.847 89 T HA 0.270 4.621 4.350 0.001 0.000 0.279 89 T C 0.900 175.773 174.700 0.288 0.000 0.984 89 T CA -0.006 62.251 62.100 0.261 0.000 0.988 89 T CB 0.502 69.478 68.868 0.181 0.000 1.040 89 T HN 0.838 nan 8.240 nan 0.000 0.528 90 W N 1.376 122.624 121.300 -0.087 0.000 2.317 90 W HA -0.166 4.495 4.660 0.001 0.000 0.318 90 W C 2.797 179.382 176.519 0.110 0.000 1.227 90 W CA 1.762 58.951 57.345 -0.260 0.000 1.269 90 W CB -0.237 28.901 29.460 -0.536 0.000 1.155 90 W HN 0.836 nan 8.180 nan 0.000 0.484 91 R N 0.467 121.017 120.500 0.083 0.000 2.096 91 R HA -0.179 4.162 4.340 0.001 0.000 0.235 91 R C 2.068 178.355 176.300 -0.023 0.000 1.127 91 R CA 2.076 58.124 56.100 -0.087 0.000 0.968 91 R CB -0.493 29.846 30.300 0.065 0.000 0.861 91 R HN 0.306 nan 8.270 nan 0.000 0.440 92 E N -0.281 119.952 120.200 0.054 0.000 2.150 92 E HA -0.125 4.226 4.350 0.001 0.000 0.193 92 E C 1.892 178.539 176.600 0.079 0.000 0.985 92 E CA 1.305 57.744 56.400 0.064 0.000 0.814 92 E CB 0.179 29.925 29.700 0.078 0.000 0.752 92 E HN 0.191 nan 8.360 nan 0.000 0.466 93 V N 1.014 120.983 119.914 0.092 0.000 2.548 93 V HA -0.183 3.938 4.120 0.001 0.000 0.249 93 V C 2.009 178.127 176.094 0.039 0.000 1.055 93 V CA 1.366 63.733 62.300 0.111 0.000 1.065 93 V CB -0.501 31.458 31.823 0.226 0.000 0.681 93 V HN 0.338 nan 8.190 nan 0.000 0.462 94 H N -0.588 118.416 119.070 -0.109 0.000 2.462 94 H HA 0.002 4.559 4.556 0.002 0.000 0.292 94 H C 2.334 177.603 175.328 -0.098 0.000 1.049 94 H CA 1.463 57.404 56.048 -0.178 0.000 1.334 94 H CB 0.252 29.736 29.762 -0.464 0.000 1.404 94 H HN 0.291 nan 8.280 nan 0.000 0.544 95 V N 0.774 120.718 119.914 0.051 0.000 2.307 95 V HA -0.268 3.853 4.120 0.001 0.000 0.245 95 V C 2.291 178.400 176.094 0.025 0.000 1.045 95 V CA 1.756 64.068 62.300 0.020 0.000 1.024 95 V CB -0.774 31.063 31.823 0.023 0.000 0.651 95 V HN 0.396 nan 8.190 nan 0.000 0.449 96 Y N 1.751 122.024 120.300 -0.046 0.000 2.207 96 Y HA -0.255 4.296 4.550 0.002 0.000 0.287 96 Y C 2.261 178.125 175.900 -0.059 0.000 1.156 96 Y CA 1.612 59.680 58.100 -0.053 0.000 1.182 96 Y CB -0.479 37.953 38.460 -0.047 0.000 0.979 96 Y HN 0.154 nan 8.280 nan 0.000 0.521 97 A N -0.405 122.331 122.820 -0.140 0.000 2.015 97 A HA -0.065 4.256 4.320 0.001 0.000 0.219 97 A C 2.007 179.459 177.584 -0.219 0.000 1.163 97 A CA 1.456 53.365 52.037 -0.215 0.000 0.646 97 A CB -0.809 18.158 19.000 -0.054 0.000 0.806 97 A HN 0.485 nan 8.150 nan 0.000 0.448 98 L N -0.537 120.579 121.223 -0.178 0.000 2.049 98 L HA 0.022 4.363 4.340 0.001 0.000 0.203 98 L C 2.544 179.233 176.870 -0.300 0.000 1.074 98 L CA 1.580 56.289 54.840 -0.219 0.000 0.749 98 L CB -0.649 41.316 42.059 -0.158 0.000 0.907 98 L HN 0.296 nan 8.230 nan 0.000 0.439 99 R N -0.780 119.566 120.500 -0.255 0.000 2.105 99 R HA -0.127 4.214 4.340 0.001 0.000 0.239 99 R C 2.195 178.317 176.300 -0.297 0.000 1.135 99 R CA 1.428 57.380 56.100 -0.247 0.000 0.967 99 R CB -0.380 29.819 30.300 -0.168 0.000 0.861 99 R HN 0.314 nan 8.270 nan 0.000 0.442 100 I N 1.471 121.799 120.570 -0.402 0.000 3.428 100 I HA -0.119 4.052 4.170 0.001 0.000 0.286 100 I C 1.942 177.912 176.117 -0.245 0.000 1.287 100 I CA 0.303 61.378 61.300 -0.375 0.000 1.396 100 I CB 0.190 37.811 38.000 -0.632 0.000 1.062 100 I HN 0.217 nan 8.210 nan 0.000 0.471 101 M N -1.222 118.225 119.600 -0.255 0.000 2.659 101 M HA 0.003 4.483 4.480 0.001 0.000 0.243 101 M C 1.698 177.956 176.300 -0.070 0.000 1.111 101 M CA 1.322 56.536 55.300 -0.142 0.000 1.070 101 M CB -0.874 31.643 32.600 -0.137 0.000 1.525 101 M HN 0.072 nan 8.290 nan 0.000 0.517 102 T N -2.715 111.732 114.554 -0.177 0.000 3.067 102 T HA 0.144 4.494 4.350 0.001 0.000 0.261 102 T C 0.682 175.442 174.700 0.100 0.000 1.110 102 T CA 0.042 62.141 62.100 -0.002 0.000 1.113 102 T CB -0.059 68.741 68.868 -0.113 0.000 0.917 102 T HN 0.199 nan 8.240 nan 0.000 0.499 103 K N 2.485 122.898 120.400 0.022 0.000 2.258 103 K HA 0.318 4.639 4.320 0.001 0.000 0.284 103 K C -2.042 174.593 176.600 0.059 0.000 1.051 103 K CA -2.833 53.472 56.287 0.029 0.000 0.923 103 K CB 1.311 33.801 32.500 -0.016 0.000 1.046 103 K HN 0.012 nan 8.250 nan 0.000 0.474 104 P HA -0.157 nan 4.420 nan 0.000 0.215 104 P C -0.350 176.984 177.300 0.056 0.000 1.157 104 P CA 1.329 64.469 63.100 0.066 0.000 0.868 104 P CB 0.261 31.992 31.700 0.052 0.000 0.788 105 N N -1.749 116.976 118.700 0.042 0.000 2.458 105 N HA 0.383 5.124 4.740 0.001 0.000 0.271 105 N C -0.660 174.875 175.510 0.041 0.000 1.210 105 N CA -0.261 52.814 53.050 0.041 0.000 0.978 105 N CB 0.730 39.236 38.487 0.031 0.000 1.206 105 N HN -0.185 nan 8.380 nan 0.000 0.536 106 T N 0.668 115.254 114.554 0.053 0.000 2.861 106 T HA 0.352 4.703 4.350 0.001 0.000 0.287 106 T C -0.171 174.557 174.700 0.047 0.000 1.003 106 T CA -0.672 61.466 62.100 0.062 0.000 0.977 106 T CB 0.866 69.802 68.868 0.114 0.000 0.996 106 T HN 0.183 nan 8.240 nan 0.000 0.448 107 L N 2.578 123.800 121.223 -0.001 0.000 2.439 107 L HA 0.327 4.667 4.340 0.001 0.000 0.269 107 L C 0.388 177.220 176.870 -0.062 0.000 1.179 107 L CA -0.469 54.329 54.840 -0.071 0.000 0.828 107 L CB 0.345 42.302 42.059 -0.170 0.000 1.106 107 L HN 0.582 nan 8.230 nan 0.000 0.467 108 D N 0.152 120.530 120.400 -0.037 0.000 2.432 108 D HA 0.342 4.983 4.640 0.001 0.000 0.258 108 D C -0.659 175.567 176.300 -0.124 0.000 1.146 108 D CA -0.192 53.878 54.000 0.116 0.000 1.015 108 D CB 0.949 41.885 40.800 0.226 0.000 1.107 108 D HN 0.197 nan 8.370 nan 0.000 0.529 109 W N -0.125 121.163 121.300 -0.019 0.000 2.578 109 W HA 0.566 5.227 4.660 0.001 0.000 0.364 109 W C 0.236 176.793 176.519 0.064 0.000 1.144 109 W CA -0.407 56.890 57.345 -0.080 0.000 1.242 109 W CB 1.182 30.487 29.460 -0.258 0.000 1.382 109 W HN 0.084 nan 8.180 nan 0.000 0.625 110 S N 0.334 116.228 115.700 0.323 0.000 2.565 110 S HA 0.406 4.877 4.470 0.001 0.000 0.274 110 S C -1.155 173.548 174.600 0.172 0.000 1.144 110 S CA -0.992 57.332 58.200 0.206 0.000 0.849 110 S CB 1.032 64.288 63.200 0.094 0.000 1.103 110 S HN 0.506 nan 8.310 nan 0.000 0.455 111 R N 2.399 122.975 120.500 0.126 0.000 2.641 111 R HA 0.690 5.031 4.340 0.001 0.000 0.269 111 R C -0.231 176.084 176.300 0.024 0.000 1.074 111 R CA -0.054 56.090 56.100 0.075 0.000 1.133 111 R CB 0.272 30.609 30.300 0.062 0.000 1.029 111 R HN 0.688 nan 8.270 nan 0.000 0.488 112 I N -0.180 120.377 120.570 -0.022 0.000 2.913 112 I HA 0.288 4.459 4.170 0.001 0.000 0.302 112 I C -0.764 175.310 176.117 -0.071 0.000 1.246 112 I CA -1.367 59.903 61.300 -0.050 0.000 1.010 112 I CB 2.229 40.180 38.000 -0.083 0.000 1.259 112 I HN 0.744 nan 8.210 nan 0.000 0.434 113 Q N 3.400 123.167 119.800 -0.054 0.000 2.524 113 Q HA 0.156 4.497 4.340 0.001 0.000 0.246 113 Q C -0.318 175.631 176.000 -0.086 0.000 1.063 113 Q CA -0.516 55.253 55.803 -0.057 0.000 0.945 113 Q CB 0.907 29.626 28.738 -0.031 0.000 1.292 113 Q HN 0.672 nan 8.270 nan 0.000 0.518 114 K N 2.134 122.482 120.400 -0.086 0.000 2.489 114 K HA -0.012 4.308 4.320 0.001 0.000 0.278 114 K C -1.804 174.779 176.600 -0.028 0.000 1.000 114 K CA -0.887 55.350 56.287 -0.084 0.000 1.012 114 K CB 0.299 32.749 32.500 -0.084 0.000 0.903 114 K HN 0.438 nan 8.250 nan 0.000 0.485 115 P HA -0.194 nan 4.420 nan 0.000 0.207 115 P C -0.877 176.490 177.300 0.112 0.000 1.115 115 P CA 1.267 64.431 63.100 0.106 0.000 0.956 115 P CB 0.142 31.980 31.700 0.230 0.000 0.774 116 R N -3.777 116.792 120.500 0.116 0.000 8.641 116 R HA -0.050 4.291 4.340 0.001 0.000 0.246 116 R C 0.549 176.909 176.300 0.100 0.000 0.815 116 R CA -0.354 55.797 56.100 0.083 0.000 2.103 116 R CB -0.931 29.409 30.300 0.066 0.000 1.123 116 R HN -0.046 nan 8.270 nan 0.000 1.026 117 L N 2.779 124.044 121.223 0.071 0.000 2.195 117 L HA -0.382 3.958 4.340 0.001 0.000 0.225 117 L C 2.372 179.278 176.870 0.060 0.000 1.096 117 L CA 2.426 57.303 54.840 0.061 0.000 0.814 117 L CB -0.666 41.415 42.059 0.038 0.000 0.901 117 L HN 0.637 nan 8.230 nan 0.000 0.446 118 R N -0.381 120.150 120.500 0.052 0.000 2.082 118 R HA -0.177 4.164 4.340 0.001 0.000 0.228 118 R C 2.045 178.367 176.300 0.037 0.000 1.140 118 R CA 1.569 57.689 56.100 0.034 0.000 0.920 118 R CB -0.412 29.904 30.300 0.026 0.000 0.828 118 R HN 0.480 nan 8.270 nan 0.000 0.430 119 E N 0.276 120.522 120.200 0.076 0.000 2.187 119 E HA -0.243 4.107 4.350 0.001 0.000 0.199 119 E C 2.153 178.806 176.600 0.088 0.000 1.004 119 E CA 1.249 57.704 56.400 0.092 0.000 0.813 119 E CB -0.089 29.756 29.700 0.241 0.000 0.736 119 E HN 0.293 nan 8.360 nan 0.000 0.468 120 R N 0.422 121.046 120.500 0.207 0.000 2.055 120 R HA 0.000 4.341 4.340 0.001 0.000 0.228 120 R C 2.440 178.772 176.300 0.054 0.000 1.143 120 R CA 0.986 57.232 56.100 0.243 0.000 0.945 120 R CB -0.200 30.235 30.300 0.224 0.000 0.841 120 R HN 0.043 nan 8.270 nan 0.000 0.429 121 R N 0.831 121.348 120.500 0.028 0.000 2.117 121 R HA -0.176 4.164 4.340 0.001 0.000 0.243 121 R C 2.271 178.537 176.300 -0.057 0.000 1.143 121 R CA 1.447 57.541 56.100 -0.009 0.000 0.968 121 R CB -0.203 30.095 30.300 -0.003 0.000 0.863 121 R HN 0.160 nan 8.270 nan 0.000 0.444 122 K N 0.556 120.903 120.400 -0.088 0.000 2.057 122 K HA -0.128 4.193 4.320 0.001 0.000 0.206 122 K C 2.206 178.663 176.600 -0.239 0.000 1.050 122 K CA 1.792 57.995 56.287 -0.141 0.000 0.935 122 K CB 0.034 32.452 32.500 -0.137 0.000 0.715 122 K HN 0.199 nan 8.250 nan 0.000 0.439 123 S N 0.041 115.507 115.700 -0.391 0.000 2.406 123 S HA -0.049 4.422 4.470 0.001 0.000 0.228 123 S C 0.719 175.140 174.600 -0.298 0.000 1.020 123 S CA 0.635 58.480 58.200 -0.591 0.000 0.965 123 S CB -0.473 61.918 63.200 -1.348 0.000 0.798 123 S HN 0.378 nan 8.310 nan 0.000 0.488 124 M N 0.000 119.509 119.600 -0.152 0.000 2.572 124 M HA 0.000 4.481 4.480 0.001 0.000 0.227 124 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 124 M CB 0.000 32.563 32.600 -0.062 0.000 1.302 124 M HN 0.000 nan 8.290 nan 0.000 0.411