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 1kff_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYVT ARGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVKP 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 16 G C 0.000 174.771 174.900 -0.215 0.000 0.946 16 G CA 0.000 45.057 45.100 -0.072 0.000 0.502 17 I N 2.342 122.612 120.570 -0.498 0.000 2.353 17 I HA 0.031 4.194 4.170 -0.011 0.000 0.248 17 I C 1.161 177.221 176.117 -0.094 0.000 1.119 17 I CA 0.944 62.000 61.300 -0.408 0.000 1.417 17 I CB -0.312 37.280 38.000 -0.681 0.000 1.078 17 I HN 0.060 nan 8.210 nan 0.000 0.421 18 T N 1.768 116.198 114.554 -0.207 0.000 2.905 18 T HA 0.361 4.704 4.350 -0.011 0.000 0.299 18 T C 0.358 174.969 174.700 -0.148 0.000 1.024 18 T CA 0.885 62.873 62.100 -0.186 0.000 1.151 18 T CB 0.422 69.182 68.868 -0.180 0.000 0.987 18 T HN 0.688 nan 8.240 nan 0.000 0.535 19 G N 2.659 111.337 108.800 -0.202 0.000 2.334 19 G HA2 0.279 4.232 3.960 -0.011 0.000 0.249 19 G HA3 0.279 4.232 3.960 -0.011 0.000 0.249 19 G C -1.030 173.642 174.900 -0.381 0.000 1.327 19 G CA -0.810 44.108 45.100 -0.304 0.000 0.979 19 G HN 0.671 nan 8.290 nan 0.000 0.471 20 T N 0.818 115.068 114.554 -0.506 0.000 2.786 20 T HA 0.614 4.957 4.350 -0.011 0.000 0.283 20 T C -1.281 173.016 174.700 -0.672 0.000 0.992 20 T CA 0.098 61.910 62.100 -0.481 0.000 0.954 20 T CB 0.948 69.607 68.868 -0.348 0.000 0.934 20 T HN 0.451 nan 8.240 nan 0.000 0.440 21 W N 1.945 122.967 121.300 -0.463 0.000 2.781 21 W HA 0.679 5.333 4.660 -0.010 0.000 0.345 21 W C -1.164 175.165 176.519 -0.316 0.000 1.085 21 W CA -0.898 56.321 57.345 -0.210 0.000 1.198 21 W CB 1.355 30.876 29.460 0.101 0.000 1.423 21 W HN 0.544 nan 8.180 nan 0.000 0.532 22 Y N 2.101 122.728 120.300 0.545 0.000 2.442 22 Y HA 0.287 4.830 4.550 -0.012 0.000 0.344 22 Y C 0.385 176.433 175.900 0.248 0.000 0.976 22 Y CA -1.339 56.954 58.100 0.322 0.000 1.040 22 Y CB 1.334 39.885 38.460 0.153 0.000 1.228 22 Y HN 0.401 nan 8.280 nan 0.000 0.451 23 N N 1.111 119.927 118.700 0.194 0.000 2.478 23 N HA 0.065 4.798 4.740 -0.011 0.000 0.275 23 N C 0.868 176.390 175.510 0.020 0.000 1.221 23 N CA -0.655 52.317 53.050 -0.130 0.000 0.979 23 N CB 0.609 38.811 38.487 -0.476 0.000 1.202 23 N HN 0.640 nan 8.380 nan 0.000 0.564 24 Q N 0.053 119.839 119.800 -0.023 0.000 2.297 24 Q HA -0.092 4.242 4.340 -0.011 0.000 0.208 24 Q C 0.940 176.954 176.000 0.024 0.000 0.981 24 Q CA 1.569 57.381 55.803 0.015 0.000 0.876 24 Q CB -0.723 28.021 28.738 0.010 0.000 0.921 24 Q HN 0.746 nan 8.270 nan 0.000 0.446 25 L N -0.585 120.655 121.223 0.029 0.000 2.769 25 L HA 0.402 4.735 4.340 -0.011 0.000 0.240 25 L C 0.932 177.835 176.870 0.054 0.000 1.163 25 L CA 0.260 55.123 54.840 0.039 0.000 0.962 25 L CB 0.346 42.432 42.059 0.044 0.000 1.258 25 L HN 0.437 nan 8.230 nan 0.000 0.513 26 G N -1.116 107.727 108.800 0.071 0.000 2.218 26 G HA2 -0.237 3.717 3.960 -0.011 0.000 0.216 26 G HA3 -0.237 3.717 3.960 -0.011 0.000 0.216 26 G C 0.348 175.321 174.900 0.123 0.000 0.994 26 G CA 0.066 45.215 45.100 0.083 0.000 0.637 26 G HN 0.270 nan 8.290 nan 0.000 0.505 27 S N 0.377 116.155 115.700 0.130 0.000 2.669 27 S HA 0.716 5.180 4.470 -0.011 0.000 0.270 27 S C 0.127 174.784 174.600 0.094 0.000 1.225 27 S CA 0.458 58.710 58.200 0.087 0.000 0.991 27 S CB 1.556 64.823 63.200 0.112 0.000 0.987 27 S HN 0.504 nan 8.310 nan 0.000 0.552 28 T N 2.232 116.732 114.554 -0.089 0.000 2.881 28 T HA 0.473 4.816 4.350 -0.011 0.000 0.290 28 T C -1.401 173.136 174.700 -0.272 0.000 1.000 28 T CA -0.369 61.656 62.100 -0.127 0.000 0.978 28 T CB 0.808 69.636 68.868 -0.067 0.000 0.997 28 T HN 0.412 nan 8.240 nan 0.000 0.443 29 F N 4.417 124.162 119.950 -0.342 0.000 2.375 29 F HA 0.635 5.155 4.527 -0.010 0.000 0.361 29 F C -1.134 174.503 175.800 -0.272 0.000 1.117 29 F CA -2.064 55.714 58.000 -0.371 0.000 1.037 29 F CB 0.275 39.007 39.000 -0.448 0.000 1.192 29 F HN 0.449 nan 8.300 nan 0.000 0.452 30 I N 7.751 128.135 120.570 -0.310 0.000 2.306 30 I HA 0.374 4.537 4.170 -0.011 0.000 0.288 30 I C -0.679 175.137 176.117 -0.501 0.000 1.036 30 I CA -0.796 60.284 61.300 -0.367 0.000 1.221 30 I CB 1.219 39.090 38.000 -0.215 0.000 1.385 30 I HN 0.372 nan 8.210 nan 0.000 0.472 31 V N 5.548 125.067 119.914 -0.659 0.000 2.680 31 V HA 0.574 4.688 4.120 -0.011 0.000 0.309 31 V C -0.279 175.571 176.094 -0.407 0.000 1.052 31 V CA -0.037 61.867 62.300 -0.660 0.000 0.908 31 V CB 2.625 33.724 31.823 -1.207 0.000 1.001 31 V HN 0.727 nan 8.190 nan 0.000 0.431 32 T N 5.542 119.910 114.554 -0.311 0.000 2.792 32 T HA 0.663 5.006 4.350 -0.011 0.000 0.280 32 T C -0.245 174.324 174.700 -0.218 0.000 0.990 32 T CA -0.054 61.910 62.100 -0.228 0.000 0.960 32 T CB 1.415 70.192 68.868 -0.152 0.000 0.939 32 T HN 1.031 nan 8.240 nan 0.000 0.439 33 A N 2.971 125.637 122.820 -0.257 0.000 2.316 33 A HA 0.697 5.010 4.320 -0.011 0.000 0.311 33 A C 0.862 178.415 177.584 -0.052 0.000 1.339 33 A CA -0.585 51.274 52.037 -0.297 0.000 0.960 33 A CB -0.096 18.503 19.000 -0.667 0.000 1.152 33 A HN 0.935 nan 8.150 nan 0.000 0.547 34 G N 0.465 109.327 108.800 0.103 0.000 2.537 34 G HA2 0.471 4.424 3.960 -0.011 0.000 0.273 34 G HA3 0.471 4.424 3.960 -0.011 0.000 0.273 34 G C 1.021 176.018 174.900 0.162 0.000 1.189 34 G CA 0.090 45.252 45.100 0.104 0.000 0.881 34 G HN 1.175 nan 8.290 nan 0.000 0.535 35 A N 0.187 123.056 122.820 0.082 0.000 2.014 35 A HA 0.005 4.319 4.320 -0.011 0.000 0.218 35 A C 1.743 179.344 177.584 0.028 0.000 1.163 35 A CA 1.847 53.924 52.037 0.067 0.000 0.652 35 A CB -0.190 18.830 19.000 0.033 0.000 0.808 35 A HN 0.606 nan 8.150 nan 0.000 0.449 36 D N -1.861 118.550 120.400 0.017 0.000 2.324 36 D HA 0.288 4.922 4.640 -0.011 0.000 0.235 36 D C 1.100 177.350 176.300 -0.083 0.000 1.095 36 D CA 0.734 54.718 54.000 -0.026 0.000 0.871 36 D CB -0.615 40.180 40.800 -0.008 0.000 0.906 36 D HN 0.691 nan 8.370 nan 0.000 0.522 37 G N -0.689 108.028 108.800 -0.138 0.000 2.175 37 G HA2 -0.145 3.809 3.960 -0.011 0.000 0.244 37 G HA3 -0.145 3.809 3.960 -0.011 0.000 0.244 37 G C 0.440 175.339 174.900 -0.002 0.000 0.982 37 G CA -0.021 44.856 45.100 -0.370 0.000 0.641 37 G HN 0.804 nan 8.290 nan 0.000 0.527 38 A N 0.230 123.126 122.820 0.126 0.000 2.401 38 A HA 0.731 5.044 4.320 -0.011 0.000 0.259 38 A C 0.369 178.079 177.584 0.210 0.000 1.103 38 A CA 0.050 52.176 52.037 0.149 0.000 0.789 38 A CB 0.413 19.458 19.000 0.076 0.000 1.035 38 A HN 0.849 nan 8.150 nan 0.000 0.491 39 L N 2.578 123.890 121.223 0.149 0.000 2.313 39 L HA 0.601 4.934 4.340 -0.011 0.000 0.283 39 L C 0.272 177.142 176.870 0.000 0.000 1.013 39 L CA -0.441 54.419 54.840 0.032 0.000 0.816 39 L CB 1.966 44.050 42.059 0.042 0.000 1.236 39 L HN 0.905 nan 8.230 nan 0.000 0.419 40 T N -0.639 113.876 114.554 -0.065 0.000 2.906 40 T HA 0.953 5.297 4.350 -0.011 0.000 0.295 40 T C -0.128 174.500 174.700 -0.119 0.000 1.075 40 T CA -0.349 61.716 62.100 -0.057 0.000 1.005 40 T CB 2.658 71.502 68.868 -0.039 0.000 1.136 40 T HN 0.932 nan 8.240 nan 0.000 0.498 41 G N 0.273 109.022 108.800 -0.085 0.000 2.368 41 G HA2 0.475 4.428 3.960 -0.011 0.000 0.269 41 G HA3 0.475 4.428 3.960 -0.011 0.000 0.269 41 G C -1.386 173.491 174.900 -0.039 0.000 1.291 41 G CA -0.469 44.562 45.100 -0.115 0.000 0.903 41 G HN 0.935 nan 8.290 nan 0.000 0.483 42 T N -0.020 114.510 114.554 -0.041 0.000 2.916 42 T HA 0.588 4.931 4.350 -0.011 0.000 0.298 42 T C -1.901 172.869 174.700 0.117 0.000 1.031 42 T CA -0.199 61.930 62.100 0.048 0.000 0.993 42 T CB 1.811 70.684 68.868 0.008 0.000 1.045 42 T HN 0.632 nan 8.240 nan 0.000 0.454 43 Y N 2.599 122.976 120.300 0.128 0.000 2.350 43 Y HA 0.634 5.177 4.550 -0.012 0.000 0.338 43 Y C -1.028 175.063 175.900 0.318 0.000 0.961 43 Y CA -0.707 57.518 58.100 0.208 0.000 1.100 43 Y CB 1.148 39.731 38.460 0.206 0.000 1.179 43 Y HN 0.400 nan 8.280 nan 0.000 0.454 44 V N 5.883 125.779 119.914 -0.030 0.000 2.378 44 V HA 0.325 4.438 4.120 -0.011 0.000 0.288 44 V C 0.081 176.252 176.094 0.128 0.000 1.016 44 V CA -0.738 61.633 62.300 0.118 0.000 0.840 44 V CB 1.323 33.165 31.823 0.030 0.000 0.994 44 V HN 0.917 nan 8.190 nan 0.000 0.431 45 T N 2.254 117.006 114.554 0.330 0.000 2.732 45 T HA 0.477 4.821 4.350 -0.011 0.000 0.287 45 T C 1.578 176.361 174.700 0.138 0.000 0.993 45 T CA 0.171 62.425 62.100 0.258 0.000 0.966 45 T CB 1.211 70.227 68.868 0.247 0.000 1.047 45 T HN 0.750 nan 8.240 nan 0.000 0.527 46 A N 0.328 123.211 122.820 0.104 0.000 1.940 46 A HA -0.137 4.177 4.320 -0.011 0.000 0.219 46 A C 2.468 180.084 177.584 0.053 0.000 1.176 46 A CA 2.118 54.197 52.037 0.071 0.000 0.631 46 A CB -1.063 17.968 19.000 0.051 0.000 0.814 46 A HN 0.967 nan 8.150 nan 0.000 0.446 47 R N -0.999 119.530 120.500 0.048 0.000 2.103 47 R HA -0.088 4.245 4.340 -0.011 0.000 0.242 47 R C 1.585 177.898 176.300 0.022 0.000 1.142 47 R CA 2.041 58.157 56.100 0.027 0.000 0.960 47 R CB -0.535 29.775 30.300 0.017 0.000 0.858 47 R HN 0.931 nan 8.270 nan 0.000 0.439 48 G N -0.303 108.519 108.800 0.036 0.000 2.179 48 G HA2 -0.376 3.577 3.960 -0.011 0.000 0.260 48 G HA3 -0.376 3.577 3.960 -0.011 0.000 0.260 48 G C -0.202 174.695 174.900 -0.005 0.000 0.977 48 G CA 0.498 45.613 45.100 0.026 0.000 0.641 48 G HN 0.720 nan 8.290 nan 0.000 0.533 49 N N -0.447 118.233 118.700 -0.034 0.000 2.405 49 N HA 0.623 5.356 4.740 -0.011 0.000 0.269 49 N C 1.668 177.104 175.510 -0.123 0.000 1.249 49 N CA -0.208 52.798 53.050 -0.074 0.000 0.974 49 N CB 0.899 39.330 38.487 -0.092 0.000 1.204 49 N HN 0.379 nan 8.380 nan 0.000 0.565 50 A N 0.028 122.750 122.820 -0.163 0.000 2.070 50 A HA -0.168 4.146 4.320 -0.011 0.000 0.220 50 A C 1.510 178.835 177.584 -0.432 0.000 1.159 50 A CA 1.240 53.159 52.037 -0.197 0.000 0.656 50 A CB -0.721 18.223 19.000 -0.093 0.000 0.800 50 A HN 0.818 nan 8.150 nan 0.000 0.453 51 E N 0.488 120.265 120.200 -0.706 0.000 2.511 51 E HA -0.021 4.322 4.350 -0.011 0.000 0.196 51 E C 1.230 177.642 176.600 -0.314 0.000 1.066 51 E CA 0.811 56.709 56.400 -0.837 0.000 0.871 51 E CB -0.092 29.210 29.700 -0.663 0.000 0.863 51 E HN 0.676 nan 8.360 nan 0.000 0.520 52 S N -0.089 115.498 115.700 -0.189 0.000 2.601 52 S HA 0.293 4.757 4.470 -0.011 0.000 0.244 52 S C 0.338 174.976 174.600 0.064 0.000 1.001 52 S CA -0.732 57.481 58.200 0.021 0.000 0.984 52 S CB 0.212 63.484 63.200 0.120 0.000 0.842 52 S HN -0.032 nan 8.310 nan 0.000 0.474 53 R N 0.941 121.318 120.500 -0.205 0.000 2.338 53 R HA 0.606 4.939 4.340 -0.011 0.000 0.317 53 R C -1.621 174.505 176.300 -0.290 0.000 0.968 53 R CA -0.456 55.605 56.100 -0.065 0.000 0.849 53 R CB 1.043 31.323 30.300 -0.034 0.000 1.128 53 R HN 0.330 nan 8.270 nan 0.000 0.448 54 Y N 0.306 120.729 120.300 0.205 0.000 2.499 54 Y HA 0.305 4.849 4.550 -0.010 0.000 0.347 54 Y C 0.169 176.124 175.900 0.092 0.000 0.987 54 Y CA -1.191 56.997 58.100 0.147 0.000 1.044 54 Y CB 1.472 40.006 38.460 0.123 0.000 1.245 54 Y HN 0.171 nan 8.280 nan 0.000 0.461 55 V N 4.473 124.500 119.914 0.189 0.000 2.637 55 V HA 0.196 4.310 4.120 -0.011 0.000 0.296 55 V C -0.255 175.896 176.094 0.096 0.000 1.046 55 V CA -0.180 62.186 62.300 0.109 0.000 1.066 55 V CB 0.228 32.094 31.823 0.072 0.000 0.968 55 V HN 0.565 nan 8.190 nan 0.000 0.483 56 L N 3.040 124.316 121.223 0.088 0.000 2.381 56 L HA 0.973 5.306 4.340 -0.011 0.000 0.268 56 L C -0.445 176.475 176.870 0.084 0.000 0.997 56 L CA -0.252 54.652 54.840 0.106 0.000 0.818 56 L CB 2.123 44.265 42.059 0.138 0.000 1.310 56 L HN 0.519 nan 8.230 nan 0.000 0.416 57 T N 0.715 115.341 114.554 0.120 0.000 2.906 57 T HA 0.951 5.294 4.350 -0.011 0.000 0.295 57 T C -0.402 174.409 174.700 0.184 0.000 1.061 57 T CA 0.152 62.319 62.100 0.112 0.000 1.000 57 T CB 1.491 70.404 68.868 0.075 0.000 1.103 57 T HN 1.345 nan 8.240 nan 0.000 0.486 58 G N 2.517 111.420 108.800 0.173 0.000 2.554 58 G HA2 0.656 4.610 3.960 -0.011 0.000 0.306 58 G HA3 0.656 4.610 3.960 -0.011 0.000 0.306 58 G C -2.000 173.015 174.900 0.191 0.000 1.320 58 G CA -0.748 44.489 45.100 0.229 0.000 0.800 58 G HN 0.704 nan 8.290 nan 0.000 0.481 59 R N -1.091 119.538 120.500 0.216 0.000 2.771 59 R HA 0.651 4.984 4.340 -0.011 0.000 0.274 59 R C -1.570 174.892 176.300 0.271 0.000 0.987 59 R CA -0.666 55.545 56.100 0.184 0.000 0.908 59 R CB 1.825 32.181 30.300 0.093 0.000 1.213 59 R HN 0.891 nan 8.270 nan 0.000 0.468 60 Y N -2.096 118.235 120.300 0.052 0.000 2.625 60 Y HA 0.427 4.969 4.550 -0.012 0.000 0.338 60 Y C -0.969 174.953 175.900 0.036 0.000 1.123 60 Y CA -1.507 56.623 58.100 0.050 0.000 1.046 60 Y CB 1.148 39.626 38.460 0.030 0.000 1.299 60 Y HN 0.411 nan 8.280 nan 0.000 0.464 61 D N 1.460 121.816 120.400 -0.073 0.000 2.352 61 D HA 0.133 4.766 4.640 -0.011 0.000 0.245 61 D C 0.709 176.873 176.300 -0.227 0.000 1.224 61 D CA 0.457 54.381 54.000 -0.127 0.000 0.879 61 D CB 1.020 41.835 40.800 0.025 0.000 1.057 61 D HN 0.700 nan 8.370 nan 0.000 0.491 62 S N 2.359 117.789 115.700 -0.451 0.000 2.603 62 S HA 0.194 4.658 4.470 -0.011 0.000 0.220 62 S C 0.812 175.378 174.600 -0.057 0.000 0.967 62 S CA -0.040 57.966 58.200 -0.323 0.000 0.920 62 S CB 0.248 63.200 63.200 -0.414 0.000 0.773 62 S HN 0.459 nan 8.310 nan 0.000 0.529 63 A N 2.514 125.312 122.820 -0.037 0.000 3.266 63 A HA 0.588 4.901 4.320 -0.011 0.000 0.310 63 A C -2.605 174.996 177.584 0.027 0.000 1.066 63 A CA -1.254 50.789 52.037 0.009 0.000 0.839 63 A CB 0.501 19.497 19.000 -0.006 0.000 1.192 63 A HN 0.377 nan 8.150 nan 0.000 0.496 64 P HA 0.461 nan 4.420 nan 0.000 0.274 64 P C 0.291 177.626 177.300 0.058 0.000 1.256 64 P CA -0.075 63.067 63.100 0.070 0.000 0.795 64 P CB 0.895 32.662 31.700 0.112 0.000 1.038 65 A N 0.699 123.552 122.820 0.054 0.000 2.386 65 A HA 0.374 4.688 4.320 -0.011 0.000 0.248 65 A C 1.002 178.614 177.584 0.047 0.000 1.082 65 A CA 0.037 52.100 52.037 0.043 0.000 0.789 65 A CB -0.512 18.511 19.000 0.038 0.000 1.025 65 A HN 0.599 nan 8.150 nan 0.000 0.490 66 T N -1.273 113.304 114.554 0.039 0.000 3.214 66 T HA 0.191 4.534 4.350 -0.011 0.000 0.264 66 T C -0.058 174.663 174.700 0.034 0.000 1.012 66 T CA 0.381 62.505 62.100 0.039 0.000 0.901 66 T CB -0.323 68.565 68.868 0.033 0.000 1.070 66 T HN 0.701 nan 8.240 nan 0.000 0.561 67 D N 0.810 121.229 120.400 0.032 0.000 2.388 67 D HA 0.276 4.909 4.640 -0.011 0.000 0.221 67 D C 1.433 177.749 176.300 0.027 0.000 1.133 67 D CA -0.337 53.679 54.000 0.027 0.000 0.831 67 D CB -0.624 40.190 40.800 0.024 0.000 0.962 67 D HN 0.383 nan 8.370 nan 0.000 0.502 68 G N -0.180 108.638 108.800 0.031 0.000 2.198 68 G HA2 -0.243 3.710 3.960 -0.011 0.000 0.257 68 G HA3 -0.243 3.710 3.960 -0.011 0.000 0.257 68 G C 0.047 174.964 174.900 0.029 0.000 1.042 68 G CA 0.260 45.377 45.100 0.028 0.000 0.791 68 G HN 0.410 nan 8.290 nan 0.000 0.502 69 S N -0.472 115.250 115.700 0.037 0.000 2.617 69 S HA 0.766 5.230 4.470 -0.011 0.000 0.283 69 S C 1.101 175.733 174.600 0.053 0.000 1.189 69 S CA -0.103 58.121 58.200 0.040 0.000 1.036 69 S CB 1.738 64.964 63.200 0.042 0.000 1.014 69 S HN 1.259 nan 8.310 nan 0.000 0.522 70 G N 0.714 109.545 108.800 0.052 0.000 2.716 70 G HA2 0.338 4.291 3.960 -0.011 0.000 0.251 70 G HA3 0.338 4.291 3.960 -0.011 0.000 0.251 70 G C -0.578 174.395 174.900 0.123 0.000 1.224 70 G CA -0.315 44.831 45.100 0.076 0.000 0.891 70 G HN 0.573 nan 8.290 nan 0.000 0.561 71 T N 1.077 115.747 114.554 0.193 0.000 2.832 71 T HA 0.533 4.876 4.350 -0.011 0.000 0.313 71 T C 0.657 175.490 174.700 0.220 0.000 1.035 71 T CA 0.047 62.289 62.100 0.238 0.000 0.950 71 T CB 0.843 69.924 68.868 0.355 0.000 0.984 71 T HN 0.828 nan 8.240 nan 0.000 0.486 72 A N 4.167 127.088 122.820 0.168 0.000 2.462 72 A HA 0.632 4.945 4.320 -0.011 0.000 0.243 72 A C -0.169 177.527 177.584 0.188 0.000 1.076 72 A CA -0.182 51.944 52.037 0.149 0.000 0.773 72 A CB -0.322 18.739 19.000 0.102 0.000 1.010 72 A HN 0.815 nan 8.150 nan 0.000 0.493 73 L N -1.010 120.327 121.223 0.190 0.000 2.838 73 L HA 0.985 5.318 4.340 -0.011 0.000 0.266 73 L C -0.209 176.791 176.870 0.216 0.000 1.040 73 L CA 0.026 55.010 54.840 0.241 0.000 0.906 73 L CB 0.998 43.232 42.059 0.291 0.000 1.501 73 L HN 1.276 nan 8.230 nan 0.000 0.407 74 G N -1.334 107.624 108.800 0.263 0.000 2.660 74 G HA2 0.744 4.697 3.960 -0.011 0.000 0.290 74 G HA3 0.744 4.697 3.960 -0.011 0.000 0.290 74 G C -2.424 172.703 174.900 0.379 0.000 1.432 74 G CA -0.063 45.162 45.100 0.208 0.000 0.807 74 G HN 1.526 nan 8.290 nan 0.000 0.485 75 W N -0.995 120.364 121.300 0.099 0.000 3.005 75 W HA 0.779 5.433 4.660 -0.010 0.000 0.343 75 W C -1.084 175.529 176.519 0.156 0.000 1.243 75 W CA -1.195 56.202 57.345 0.085 0.000 1.186 75 W CB 0.966 30.442 29.460 0.027 0.000 1.453 75 W HN 0.620 nan 8.180 nan 0.000 0.575 76 T N 1.593 116.322 114.554 0.291 0.000 2.876 76 T HA 0.634 4.977 4.350 -0.011 0.000 0.289 76 T C -1.464 173.328 174.700 0.152 0.000 1.014 76 T CA -0.699 61.487 62.100 0.144 0.000 0.986 76 T CB 1.893 70.787 68.868 0.044 0.000 1.021 76 T HN 0.464 nan 8.240 nan 0.000 0.458 77 V N 1.931 121.830 119.914 -0.025 0.000 2.483 77 V HA 0.734 4.848 4.120 -0.011 0.000 0.297 77 V C -0.030 175.663 176.094 -0.668 0.000 1.027 77 V CA -1.035 61.049 62.300 -0.359 0.000 0.855 77 V CB 1.488 32.884 31.823 -0.711 0.000 0.995 77 V HN 1.126 nan 8.190 nan 0.000 0.424 78 A N 3.890 126.444 122.820 -0.444 0.000 2.289 78 A HA 0.563 4.876 4.320 -0.011 0.000 0.298 78 A C -0.446 176.908 177.584 -0.383 0.000 1.208 78 A CA -0.435 51.386 52.037 -0.360 0.000 0.845 78 A CB 0.179 19.114 19.000 -0.107 0.000 1.125 78 A HN 0.938 nan 8.150 nan 0.000 0.517 79 W N 2.704 123.968 121.300 -0.059 0.000 1.435 79 W HA 0.297 4.949 4.660 -0.013 0.000 0.471 79 W C 0.796 177.407 176.519 0.155 0.000 0.590 79 W CA 0.068 57.312 57.345 -0.168 0.000 2.419 79 W CB 0.059 29.360 29.460 -0.266 0.000 1.251 79 W HN 0.577 nan 8.180 nan 0.000 0.338 80 K N 2.660 123.311 120.400 0.418 0.000 2.471 80 K HA 0.210 4.523 4.320 -0.011 0.000 0.252 80 K C -0.482 176.332 176.600 0.356 0.000 0.938 80 K CA -0.492 56.011 56.287 0.359 0.000 0.796 80 K CB 0.929 33.559 32.500 0.217 0.000 1.161 80 K HN 0.187 nan 8.250 nan 0.000 0.425 81 N N 1.550 120.403 118.700 0.255 0.000 3.379 81 N HA 0.178 4.911 4.740 -0.011 0.000 0.350 81 N C -0.067 175.482 175.510 0.065 0.000 1.553 81 N CA -0.664 52.444 53.050 0.097 0.000 0.712 81 N CB 0.031 38.468 38.487 -0.084 0.000 1.880 81 N HN 0.514 nan 8.380 nan 0.000 0.648 82 N N -1.996 116.687 118.700 -0.027 0.000 2.494 82 N HA 0.086 4.819 4.740 -0.011 0.000 0.182 82 N C 0.233 175.574 175.510 -0.282 0.000 1.076 82 N CA 0.569 53.495 53.050 -0.206 0.000 0.908 82 N CB -0.049 38.216 38.487 -0.370 0.000 0.967 82 N HN 0.391 nan 8.380 nan 0.000 0.449 83 Y N 0.295 120.591 120.300 -0.005 0.000 2.503 83 Y HA 0.256 4.799 4.550 -0.011 0.000 0.277 83 Y C 0.778 176.698 175.900 0.033 0.000 1.102 83 Y CA -0.179 57.925 58.100 0.008 0.000 1.261 83 Y CB 0.427 38.883 38.460 -0.007 0.000 1.096 83 Y HN -0.052 nan 8.280 nan 0.000 0.546 84 R N -0.588 120.051 120.500 0.231 0.000 2.766 84 R HA 0.485 4.819 4.340 -0.011 0.000 0.270 84 R C -1.877 174.535 176.300 0.187 0.000 1.035 84 R CA -1.045 55.161 56.100 0.177 0.000 0.911 84 R CB 1.124 31.532 30.300 0.180 0.000 1.243 84 R HN -0.151 nan 8.270 nan 0.000 0.460 85 N N -0.662 118.101 118.700 0.104 0.000 2.549 85 N HA 0.332 5.065 4.740 -0.011 0.000 0.290 85 N C -1.007 174.435 175.510 -0.112 0.000 1.122 85 N CA -0.206 52.885 53.050 0.068 0.000 0.885 85 N CB 2.232 40.763 38.487 0.074 0.000 1.455 85 N HN 0.754 nan 8.380 nan 0.000 0.521 86 A N 2.139 124.967 122.820 0.013 0.000 2.275 86 A HA 0.156 4.469 4.320 -0.011 0.000 0.212 86 A C -0.067 177.491 177.584 -0.044 0.000 1.201 86 A CA 0.107 52.106 52.037 -0.062 0.000 0.843 86 A CB -0.541 18.454 19.000 -0.008 0.000 0.873 86 A HN 0.767 nan 8.150 nan 0.000 0.492 87 H N 0.465 119.597 119.070 0.102 0.000 2.604 87 H HA -0.146 4.404 4.556 -0.012 0.000 0.321 87 H C 0.230 175.599 175.328 0.068 0.000 1.132 87 H CA 0.686 56.777 56.048 0.071 0.000 1.129 87 H CB -2.175 27.612 29.762 0.042 0.000 1.526 87 H HN 0.846 nan 8.280 nan 0.000 0.415 88 S N -1.899 113.932 115.700 0.219 0.000 2.615 88 S HA 0.925 5.389 4.470 -0.011 0.000 0.269 88 S C -0.806 173.928 174.600 0.224 0.000 1.161 88 S CA -0.463 57.853 58.200 0.194 0.000 0.817 88 S CB 2.948 66.244 63.200 0.160 0.000 1.131 88 S HN 1.036 nan 8.310 nan 0.000 0.467 89 A N 0.803 123.710 122.820 0.145 0.000 2.520 89 A HA 0.817 5.131 4.320 -0.011 0.000 0.298 89 A C -0.625 176.937 177.584 -0.037 0.000 1.051 89 A CA -0.731 51.289 52.037 -0.029 0.000 0.690 89 A CB 1.625 20.572 19.000 -0.088 0.000 1.281 89 A HN 0.893 nan 8.150 nan 0.000 0.402 90 T N 2.076 116.527 114.554 -0.173 0.000 2.823 90 T HA 0.710 5.053 4.350 -0.011 0.000 0.279 90 T C 0.074 174.486 174.700 -0.479 0.000 0.998 90 T CA -0.079 61.789 62.100 -0.388 0.000 0.994 90 T CB 1.360 69.782 68.868 -0.744 0.000 0.960 90 T HN 1.066 nan 8.240 nan 0.000 0.448 91 T N 0.077 114.367 114.554 -0.439 0.000 2.863 91 T HA 0.637 4.980 4.350 -0.011 0.000 0.285 91 T C -1.092 173.357 174.700 -0.417 0.000 1.009 91 T CA -0.914 60.990 62.100 -0.327 0.000 0.989 91 T CB 1.294 70.067 68.868 -0.158 0.000 1.004 91 T HN 0.591 nan 8.240 nan 0.000 0.455 92 W N 1.608 122.534 121.300 -0.623 0.000 2.529 92 W HA 0.594 5.246 4.660 -0.013 0.000 0.321 92 W C 0.024 176.227 176.519 -0.527 0.000 1.047 92 W CA -0.902 56.037 57.345 -0.677 0.000 1.216 92 W CB 2.210 30.834 29.460 -1.394 0.000 1.357 92 W HN 0.740 nan 8.180 nan 0.000 0.489 93 S N 1.860 117.524 115.700 -0.060 0.000 2.521 93 S HA 0.903 5.367 4.470 -0.011 0.000 0.295 93 S C -0.246 174.378 174.600 0.039 0.000 1.098 93 S CA -0.098 58.093 58.200 -0.015 0.000 0.999 93 S CB 1.576 64.771 63.200 -0.008 0.000 1.034 93 S HN 0.753 nan 8.310 nan 0.000 0.483 94 G N 2.415 111.261 108.800 0.077 0.000 2.489 94 G HA2 0.560 4.513 3.960 -0.011 0.000 0.305 94 G HA3 0.560 4.513 3.960 -0.011 0.000 0.305 94 G C -2.185 172.797 174.900 0.136 0.000 1.311 94 G CA -0.739 44.432 45.100 0.117 0.000 0.813 94 G HN 0.885 nan 8.290 nan 0.000 0.480 95 Q N -1.334 118.554 119.800 0.147 0.000 2.416 95 Q HA 0.653 4.986 4.340 -0.011 0.000 0.281 95 Q C -1.882 174.227 176.000 0.181 0.000 1.067 95 Q CA -1.110 54.788 55.803 0.157 0.000 0.809 95 Q CB 2.792 31.601 28.738 0.118 0.000 1.418 95 Q HN 0.788 nan 8.270 nan 0.000 0.411 96 Y N 1.084 121.418 120.300 0.056 0.000 2.342 96 Y HA 0.614 5.158 4.550 -0.010 0.000 0.334 96 Y C -1.560 174.384 175.900 0.073 0.000 1.067 96 Y CA -0.813 57.303 58.100 0.025 0.000 1.128 96 Y CB 1.666 40.121 38.460 -0.008 0.000 1.200 96 Y HN 0.497 nan 8.280 nan 0.000 0.464 97 V N 7.005 126.617 119.914 -0.504 0.000 2.407 97 V HA 0.576 4.690 4.120 -0.011 0.000 0.291 97 V C 0.540 176.236 176.094 -0.664 0.000 1.018 97 V CA -0.299 61.758 62.300 -0.403 0.000 0.842 97 V CB 0.849 32.586 31.823 -0.144 0.000 0.996 97 V HN 1.084 nan 8.190 nan 0.000 0.426 98 G N 2.491 110.946 108.800 -0.576 0.000 2.525 98 G HA2 0.826 4.779 3.960 -0.011 0.000 0.287 98 G HA3 0.826 4.779 3.960 -0.011 0.000 0.287 98 G C 0.215 175.051 174.900 -0.106 0.000 1.350 98 G CA 0.100 44.988 45.100 -0.353 0.000 1.039 98 G HN 1.450 nan 8.290 nan 0.000 0.513 99 G N -2.423 106.372 108.800 -0.010 0.000 2.302 99 G HA2 0.474 4.428 3.960 -0.011 0.000 0.276 99 G HA3 0.474 4.428 3.960 -0.011 0.000 0.276 99 G C 0.880 175.796 174.900 0.027 0.000 1.316 99 G CA 0.600 45.704 45.100 0.007 0.000 0.988 99 G HN 1.539 nan 8.290 nan 0.000 0.479 100 A N -0.764 122.071 122.820 0.025 0.000 1.841 100 A HA 0.244 4.557 4.320 -0.011 0.000 0.216 100 A C 1.018 178.626 177.584 0.039 0.000 1.199 100 A CA 2.292 54.347 52.037 0.029 0.000 0.621 100 A CB -0.355 18.660 19.000 0.025 0.000 0.835 100 A HN 0.547 nan 8.150 nan 0.000 0.445 101 E N 0.303 120.531 120.200 0.046 0.000 2.103 101 E HA 0.543 4.886 4.350 -0.011 0.000 0.254 101 E C -0.444 176.214 176.600 0.096 0.000 0.940 101 E CA -0.154 56.287 56.400 0.068 0.000 0.771 101 E CB 0.626 30.366 29.700 0.067 0.000 1.153 101 E HN 0.472 nan 8.360 nan 0.000 0.428 102 A N 4.414 127.309 122.820 0.126 0.000 2.511 102 A HA 0.349 4.662 4.320 -0.011 0.000 0.242 102 A C 0.574 178.375 177.584 0.361 0.000 1.069 102 A CA 0.066 52.218 52.037 0.192 0.000 0.763 102 A CB 0.246 19.430 19.000 0.307 0.000 1.001 102 A HN 0.628 nan 8.150 nan 0.000 0.498 103 R N 1.089 121.751 120.500 0.270 0.000 2.781 103 R HA 0.804 5.137 4.340 -0.011 0.000 0.269 103 R C -1.735 174.665 176.300 0.166 0.000 1.025 103 R CA -0.891 55.415 56.100 0.343 0.000 0.914 103 R CB 1.351 31.793 30.300 0.236 0.000 1.236 103 R HN 0.440 nan 8.270 nan 0.000 0.465 104 I N 1.317 121.987 120.570 0.166 0.000 2.468 104 I HA 0.307 4.470 4.170 -0.011 0.000 0.285 104 I C -1.085 175.196 176.117 0.274 0.000 1.039 104 I CA -0.770 60.598 61.300 0.114 0.000 1.074 104 I CB 2.112 40.030 38.000 -0.137 0.000 1.228 104 I HN 0.611 nan 8.210 nan 0.000 0.436 105 N N 4.218 123.046 118.700 0.214 0.000 2.419 105 N HA 0.620 5.353 4.740 -0.011 0.000 0.277 105 N C -0.695 174.955 175.510 0.234 0.000 1.006 105 N CA -0.459 52.721 53.050 0.217 0.000 0.923 105 N CB 1.842 40.414 38.487 0.140 0.000 1.140 105 N HN 0.618 nan 8.380 nan 0.000 0.488 106 T N -1.180 113.549 114.554 0.291 0.000 2.883 106 T HA 0.397 4.741 4.350 -0.011 0.000 0.301 106 T C -1.069 173.779 174.700 0.246 0.000 1.158 106 T CA -0.971 61.295 62.100 0.278 0.000 1.007 106 T CB 1.978 71.100 68.868 0.424 0.000 1.186 106 T HN 0.200 nan 8.240 nan 0.000 0.499 107 Q N 0.761 120.647 119.800 0.144 0.000 2.351 107 Q HA 0.557 4.890 4.340 -0.011 0.000 0.273 107 Q C -1.108 174.914 176.000 0.036 0.000 1.077 107 Q CA -0.900 54.918 55.803 0.024 0.000 0.843 107 Q CB 2.722 31.428 28.738 -0.052 0.000 1.367 107 Q HN 0.890 nan 8.270 nan 0.000 0.449 108 W N 0.810 122.017 121.300 -0.154 0.000 3.083 108 W HA 0.705 5.363 4.660 -0.004 0.000 0.333 108 W C -2.134 174.203 176.519 -0.303 0.000 1.217 108 W CA -0.902 56.218 57.345 -0.375 0.000 1.170 108 W CB 0.760 29.761 29.460 -0.765 0.000 1.437 108 W HN 0.423 nan 8.180 nan 0.000 0.557 109 L N 3.051 124.324 121.223 0.082 0.000 2.409 109 L HA 0.513 4.846 4.340 -0.011 0.000 0.272 109 L C -0.784 176.120 176.870 0.057 0.000 0.980 109 L CA -0.980 53.902 54.840 0.070 0.000 0.826 109 L CB 2.447 44.486 42.059 -0.034 0.000 1.268 109 L HN 0.455 nan 8.230 nan 0.000 0.407 110 L N 3.054 124.359 121.223 0.136 0.000 2.294 110 L HA 0.551 4.884 4.340 -0.011 0.000 0.283 110 L C -0.669 176.206 176.870 0.008 0.000 1.015 110 L CA 0.073 54.919 54.840 0.010 0.000 0.831 110 L CB 1.423 43.465 42.059 -0.029 0.000 1.217 110 L HN 0.561 nan 8.230 nan 0.000 0.420 111 T N 2.576 117.128 114.554 -0.004 0.000 2.824 111 T HA 0.417 4.761 4.350 -0.011 0.000 0.280 111 T C -0.199 174.507 174.700 0.010 0.000 0.995 111 T CA -0.399 61.696 62.100 -0.007 0.000 1.009 111 T CB 1.601 70.460 68.868 -0.015 0.000 0.955 111 T HN 0.580 nan 8.240 nan 0.000 0.452 112 S N 1.364 117.061 115.700 -0.004 0.000 2.565 112 S HA 0.622 5.085 4.470 -0.011 0.000 0.290 112 S C 0.780 175.388 174.600 0.013 0.000 1.150 112 S CA -0.893 57.316 58.200 0.015 0.000 1.058 112 S CB 1.292 64.485 63.200 -0.011 0.000 1.032 112 S HN 0.911 nan 8.310 nan 0.000 0.510 113 G N 1.950 110.777 108.800 0.045 0.000 2.343 113 G HA2 0.441 4.394 3.960 -0.011 0.000 0.254 113 G HA3 0.441 4.394 3.960 -0.011 0.000 0.254 113 G C 0.104 175.009 174.900 0.008 0.000 1.277 113 G CA -0.159 44.954 45.100 0.021 0.000 0.909 113 G HN 0.715 nan 8.290 nan 0.000 0.502 114 T N -1.024 113.523 114.554 -0.011 0.000 2.865 114 T HA 0.726 5.069 4.350 -0.011 0.000 0.294 114 T C 0.479 175.174 174.700 -0.008 0.000 1.119 114 T CA -0.212 61.878 62.100 -0.016 0.000 1.007 114 T CB 1.411 70.253 68.868 -0.043 0.000 1.225 114 T HN 0.779 nan 8.240 nan 0.000 0.515 115 T N -0.573 113.981 114.554 -0.000 0.000 2.813 115 T HA 0.284 4.628 4.350 -0.011 0.000 0.297 115 T C 1.213 175.926 174.700 0.022 0.000 1.036 115 T CA -0.342 61.765 62.100 0.012 0.000 1.044 115 T CB 0.301 69.181 68.868 0.021 0.000 0.993 115 T HN 0.744 nan 8.240 nan 0.000 0.535 116 E N 1.159 121.377 120.200 0.030 0.000 2.065 116 E HA -0.220 4.123 4.350 -0.011 0.000 0.201 116 E C 2.454 179.100 176.600 0.076 0.000 1.016 116 E CA 1.340 57.766 56.400 0.045 0.000 0.818 116 E CB -0.609 29.113 29.700 0.037 0.000 0.749 116 E HN 0.814 nan 8.360 nan 0.000 0.453 117 A N 1.239 124.106 122.820 0.078 0.000 2.070 117 A HA -0.148 4.165 4.320 -0.011 0.000 0.220 117 A C 1.595 179.299 177.584 0.200 0.000 1.159 117 A CA 1.242 53.352 52.037 0.122 0.000 0.656 117 A CB -0.152 18.905 19.000 0.095 0.000 0.800 117 A HN 0.113 nan 8.150 nan 0.000 0.453 118 N N -0.973 117.794 118.700 0.112 0.000 2.205 118 N HA 0.240 4.973 4.740 -0.011 0.000 0.201 118 N C 1.291 176.729 175.510 -0.120 0.000 1.128 118 N CA 0.737 53.797 53.050 0.017 0.000 0.867 118 N CB 0.241 38.705 38.487 -0.038 0.000 0.996 118 N HN 0.388 nan 8.380 nan 0.000 0.503 119 A N 0.895 123.724 122.820 0.015 0.000 2.121 119 A HA -0.100 4.213 4.320 -0.011 0.000 0.218 119 A C 1.779 179.357 177.584 -0.010 0.000 1.154 119 A CA 0.500 52.528 52.037 -0.014 0.000 0.679 119 A CB -0.859 18.161 19.000 0.033 0.000 0.795 119 A HN 0.608 nan 8.150 nan 0.000 0.458 120 W N 0.853 122.152 121.300 -0.001 0.000 2.595 120 W HA -0.005 4.647 4.660 -0.014 0.000 0.257 120 W C 0.101 176.618 176.519 -0.003 0.000 1.267 120 W CA 1.058 58.401 57.345 -0.004 0.000 1.300 120 W CB -0.376 29.081 29.460 -0.005 0.000 1.120 120 W HN 0.421 nan 8.180 nan 0.000 0.618 121 K N 1.258 121.038 120.400 -1.033 0.000 2.861 121 K HA 0.198 4.512 4.320 -0.011 0.000 0.210 121 K C 1.229 177.561 176.600 -0.447 0.000 1.112 121 K CA 0.477 56.197 56.287 -0.945 0.000 1.076 121 K CB 0.238 31.941 32.500 -1.328 0.000 0.853 121 K HN -0.015 nan 8.250 nan 0.000 0.463 122 S N -0.359 115.179 115.700 -0.270 0.000 2.501 122 S HA 0.004 4.467 4.470 -0.011 0.000 0.220 122 S C 0.608 175.146 174.600 -0.103 0.000 0.997 122 S CA 0.016 58.122 58.200 -0.157 0.000 0.919 122 S CB -0.029 63.111 63.200 -0.099 0.000 0.778 122 S HN 0.143 nan 8.310 nan 0.000 0.523 123 T N 2.713 117.210 114.554 -0.094 0.000 2.815 123 T HA 0.573 4.916 4.350 -0.011 0.000 0.289 123 T C -0.595 174.083 174.700 -0.037 0.000 1.000 123 T CA -0.575 61.496 62.100 -0.047 0.000 0.958 123 T CB 1.388 70.236 68.868 -0.033 0.000 0.944 123 T HN 0.185 nan 8.240 nan 0.000 0.442 124 L N 2.829 124.058 121.223 0.009 0.000 2.379 124 L HA 0.771 5.104 4.340 -0.011 0.000 0.269 124 L C -0.016 176.846 176.870 -0.014 0.000 1.084 124 L CA -0.931 53.929 54.840 0.035 0.000 0.802 124 L CB 1.391 43.538 42.059 0.146 0.000 1.175 124 L HN 0.339 nan 8.230 nan 0.000 0.448 125 V N 1.412 121.194 119.914 -0.219 0.000 2.735 125 V HA 0.987 5.100 4.120 -0.011 0.000 0.310 125 V C -0.206 175.329 176.094 -0.931 0.000 1.061 125 V CA 0.161 62.184 62.300 -0.462 0.000 0.913 125 V CB 1.741 33.401 31.823 -0.272 0.000 1.005 125 V HN 0.863 nan 8.190 nan 0.000 0.428 126 G N 4.030 111.872 108.800 -1.596 0.000 2.548 126 G HA2 0.683 4.637 3.960 -0.011 0.000 0.301 126 G HA3 0.683 4.637 3.960 -0.011 0.000 0.301 126 G C -1.633 172.531 174.900 -1.226 0.000 1.349 126 G CA -0.190 43.976 45.100 -1.556 0.000 0.792 126 G HN 1.513 nan 8.290 nan 0.000 0.481 127 H N -1.715 116.980 119.070 -0.625 0.000 2.961 127 H HA 0.829 5.383 4.556 -0.004 0.000 0.371 127 H C -1.902 173.545 175.328 0.198 0.000 1.190 127 H CA -0.990 54.953 56.048 -0.174 0.000 1.138 127 H CB 2.897 32.594 29.762 -0.109 0.000 1.816 127 H HN 0.343 nan 8.280 nan 0.000 0.551 128 D N 0.839 121.451 120.400 0.352 0.000 2.857 128 D HA 0.352 4.986 4.640 -0.011 0.000 0.227 128 D C -0.907 175.495 176.300 0.170 0.000 1.192 128 D CA -0.473 53.660 54.000 0.223 0.000 0.857 128 D CB 2.606 43.617 40.800 0.352 0.000 1.645 128 D HN 0.648 nan 8.370 nan 0.000 0.482 129 T N 1.767 116.326 114.554 0.008 0.000 2.792 129 T HA 0.515 4.858 4.350 -0.011 0.000 0.280 129 T C -0.538 174.123 174.700 -0.065 0.000 0.990 129 T CA -0.426 61.732 62.100 0.097 0.000 0.960 129 T CB 0.348 69.296 68.868 0.132 0.000 0.939 129 T HN 0.054 nan 8.240 nan 0.000 0.439 130 F N 2.448 122.544 119.950 0.244 0.000 2.443 130 F HA 0.615 5.134 4.527 -0.012 0.000 0.335 130 F C 1.140 177.230 175.800 0.483 0.000 1.104 130 F CA -0.682 57.518 58.000 0.333 0.000 1.013 130 F CB 1.798 40.953 39.000 0.259 0.000 1.136 130 F HN 0.517 nan 8.300 nan 0.000 0.470 131 T N -1.338 113.628 114.554 0.687 0.000 2.901 131 T HA 0.399 4.742 4.350 -0.011 0.000 0.293 131 T C 0.260 175.254 174.700 0.490 0.000 1.084 131 T CA -1.095 61.366 62.100 0.603 0.000 1.008 131 T CB 2.069 71.136 68.868 0.331 0.000 1.170 131 T HN 0.526 nan 8.240 nan 0.000 0.509 132 K N 0.239 120.693 120.400 0.091 0.000 2.487 132 K HA 0.256 4.569 4.320 -0.011 0.000 0.192 132 K C -0.081 176.575 176.600 0.094 0.000 1.027 132 K CA 0.059 56.237 56.287 -0.180 0.000 1.054 132 K CB 0.238 32.444 32.500 -0.490 0.000 0.824 132 K HN 0.356 nan 8.250 nan 0.000 0.510 133 V N 2.030 122.038 119.914 0.157 0.000 2.398 133 V HA 0.151 4.265 4.120 -0.011 0.000 0.286 133 V C -0.009 176.121 176.094 0.060 0.000 1.026 133 V CA -0.941 61.408 62.300 0.081 0.000 0.868 133 V CB 1.632 33.485 31.823 0.050 0.000 0.982 133 V HN 0.043 nan 8.190 nan 0.000 0.443 134 K N 5.601 125.879 120.400 -0.203 0.000 2.297 134 K HA 0.410 4.723 4.320 -0.011 0.000 0.286 134 K C -1.973 174.516 176.600 -0.187 0.000 1.053 134 K CA -1.197 54.828 56.287 -0.436 0.000 0.940 134 K CB 0.897 32.814 32.500 -0.971 0.000 1.019 134 K HN 0.471 nan 8.250 nan 0.000 0.475 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.078 63.100 -0.036 0.000 0.800 135 P CB 0.000 31.700 31.700 0.001 0.000 0.726