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 3elh_1_E DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDNCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP ET 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 0 G C 0.000 174.930 174.900 0.050 0.000 0.946 0 G CA 0.000 45.121 45.100 0.036 0.000 0.502 1 L N 2.108 123.360 121.223 0.048 0.000 2.281 1 L HA 0.675 5.013 4.340 -0.003 0.000 0.285 1 L C 0.201 177.110 176.870 0.065 0.000 1.074 1 L CA -0.238 54.640 54.840 0.062 0.000 0.817 1 L CB 0.714 42.802 42.059 0.049 0.000 1.168 1 L HN 0.570 nan 8.230 nan 0.000 0.434 2 Q N 5.076 124.927 119.800 0.086 0.000 2.552 2 Q HA 0.657 4.995 4.340 -0.003 0.000 0.289 2 Q C -1.239 174.809 176.000 0.080 0.000 1.097 2 Q CA -1.126 54.720 55.803 0.071 0.000 0.812 2 Q CB 2.305 31.080 28.738 0.061 0.000 1.460 2 Q HN 0.583 nan 8.270 nan 0.000 0.452 3 R N 0.075 120.611 120.500 0.060 0.000 2.803 3 R HA 0.715 5.054 4.340 -0.003 0.000 0.276 3 R C -0.828 175.503 176.300 0.051 0.000 0.978 3 R CA -0.675 55.460 56.100 0.058 0.000 0.939 3 R CB 2.227 32.549 30.300 0.037 0.000 1.179 3 R HN 0.609 nan 8.270 nan 0.000 0.472 4 T N 0.832 115.421 114.554 0.058 0.000 2.868 4 T HA 0.457 4.806 4.350 -0.003 0.000 0.306 4 T C -1.708 173.054 174.700 0.104 0.000 1.224 4 T CA -0.684 61.454 62.100 0.063 0.000 1.012 4 T CB 1.680 70.553 68.868 0.009 0.000 1.221 4 T HN 0.404 nan 8.240 nan 0.000 0.499 5 L N 3.893 125.202 121.223 0.144 0.000 2.295 5 L HA 0.849 5.188 4.340 -0.003 0.000 0.285 5 L C -1.170 175.829 176.870 0.215 0.000 1.035 5 L CA -0.316 54.641 54.840 0.195 0.000 0.806 5 L CB 1.275 43.507 42.059 0.289 0.000 1.214 5 L HN 0.471 nan 8.230 nan 0.000 0.426 6 V N 6.230 126.256 119.914 0.186 0.000 2.604 6 V HA 0.472 4.591 4.120 -0.003 0.000 0.305 6 V C -0.278 175.859 176.094 0.071 0.000 1.043 6 V CA -0.584 61.825 62.300 0.181 0.000 0.888 6 V CB 1.916 33.898 31.823 0.265 0.000 0.995 6 V HN 0.601 nan 8.190 nan 0.000 0.429 7 L N 5.510 126.763 121.223 0.051 0.000 2.313 7 L HA 0.594 4.932 4.340 -0.003 0.000 0.283 7 L C -0.542 176.332 176.870 0.007 0.000 1.013 7 L CA -0.490 54.277 54.840 -0.122 0.000 0.816 7 L CB 1.875 43.727 42.059 -0.344 0.000 1.236 7 L HN 0.455 nan 8.230 nan 0.000 0.419 8 I N 3.804 124.394 120.570 0.032 0.000 2.304 8 I HA 0.227 4.395 4.170 -0.003 0.000 0.291 8 I C 0.201 176.407 176.117 0.148 0.000 1.018 8 I CA -0.531 60.828 61.300 0.098 0.000 1.260 8 I CB 0.925 38.987 38.000 0.104 0.000 1.390 8 I HN 0.569 nan 8.210 nan 0.000 0.475 9 K N 7.242 127.721 120.400 0.132 0.000 2.107 9 K HA 0.269 4.588 4.320 -0.003 0.000 0.251 9 K C -1.706 175.001 176.600 0.179 0.000 1.012 9 K CA -1.462 54.885 56.287 0.101 0.000 0.920 9 K CB 0.553 33.158 32.500 0.176 0.000 1.033 9 K HN 0.196 nan 8.250 nan 0.000 0.478 10 P HA -0.226 nan 4.420 nan 0.000 0.217 10 P C 0.520 177.956 177.300 0.226 0.000 1.148 10 P CA 1.393 64.518 63.100 0.041 0.000 0.828 10 P CB 0.056 31.576 31.700 -0.301 0.000 0.783 11 D N -0.241 120.345 120.400 0.311 0.000 2.178 11 D HA -0.144 4.494 4.640 -0.003 0.000 0.201 11 D C 1.753 178.169 176.300 0.192 0.000 0.980 11 D CA 1.473 55.655 54.000 0.303 0.000 0.842 11 D CB -1.087 39.914 40.800 0.334 0.000 0.948 11 D HN 0.126 nan 8.370 nan 0.000 0.472 12 A N 0.168 123.088 122.820 0.167 0.000 1.933 12 A HA -0.060 4.258 4.320 -0.003 0.000 0.218 12 A C 2.056 179.613 177.584 -0.044 0.000 1.175 12 A CA 0.948 52.998 52.037 0.022 0.000 0.628 12 A CB -1.022 17.939 19.000 -0.066 0.000 0.814 12 A HN 0.199 nan 8.150 nan 0.000 0.444 13 F N -0.257 119.733 119.950 0.067 0.000 2.163 13 F HA -0.061 4.467 4.527 0.001 0.000 0.297 13 F C 2.361 178.197 175.800 0.060 0.000 1.094 13 F CA 1.540 59.582 58.000 0.069 0.000 1.290 13 F CB -0.382 38.668 39.000 0.082 0.000 1.017 13 F HN 0.301 nan 8.300 nan 0.000 0.483 14 E N 0.906 121.251 120.200 0.242 0.000 2.077 14 E HA -0.176 4.172 4.350 -0.003 0.000 0.193 14 E C 1.691 178.353 176.600 0.103 0.000 0.989 14 E CA 1.470 57.964 56.400 0.156 0.000 0.800 14 E CB -0.106 29.682 29.700 0.147 0.000 0.746 14 E HN 0.276 nan 8.360 nan 0.000 0.452 15 R N -0.501 120.049 120.500 0.083 0.000 2.359 15 R HA 0.268 4.606 4.340 -0.003 0.000 0.231 15 R C -0.124 176.189 176.300 0.022 0.000 0.913 15 R CA 0.599 56.727 56.100 0.048 0.000 1.075 15 R CB 0.345 30.670 30.300 0.041 0.000 1.087 15 R HN -0.050 nan 8.270 nan 0.000 0.515 16 S N 0.749 116.458 115.700 0.015 0.000 3.706 16 S HA -0.132 4.337 4.470 -0.003 0.000 0.363 16 S C 0.429 174.999 174.600 -0.050 0.000 0.999 16 S CA 0.433 58.622 58.200 -0.019 0.000 1.143 16 S CB -1.266 61.935 63.200 0.001 0.000 0.902 16 S HN 0.423 nan 8.310 nan 0.000 0.476 17 L N -0.503 120.675 121.223 -0.076 0.000 2.728 17 L HA 0.160 4.498 4.340 -0.003 0.000 0.238 17 L C 1.894 178.694 176.870 -0.116 0.000 1.143 17 L CA -0.052 54.746 54.840 -0.071 0.000 0.937 17 L CB 0.191 42.227 42.059 -0.038 0.000 1.225 17 L HN 0.332 nan 8.230 nan 0.000 0.507 18 V N 0.766 120.554 119.914 -0.210 0.000 2.233 18 V HA -0.338 3.780 4.120 -0.003 0.000 0.247 18 V C 2.711 178.727 176.094 -0.131 0.000 1.050 18 V CA 2.328 64.465 62.300 -0.272 0.000 1.010 18 V CB -0.626 30.900 31.823 -0.495 0.000 0.637 18 V HN 0.563 nan 8.190 nan 0.000 0.444 19 A N -0.315 122.448 122.820 -0.095 0.000 1.969 19 A HA -0.224 4.094 4.320 -0.003 0.000 0.218 19 A C 2.153 179.720 177.584 -0.028 0.000 1.169 19 A CA 1.873 53.883 52.037 -0.045 0.000 0.635 19 A CB -0.507 18.472 19.000 -0.035 0.000 0.810 19 A HN 0.607 nan 8.150 nan 0.000 0.445 20 E N 0.627 120.805 120.200 -0.036 0.000 2.058 20 E HA -0.185 4.163 4.350 -0.003 0.000 0.194 20 E C 1.650 178.239 176.600 -0.019 0.000 0.997 20 E CA 1.841 58.227 56.400 -0.024 0.000 0.801 20 E CB -0.426 29.258 29.700 -0.026 0.000 0.746 20 E HN 0.639 nan 8.360 nan 0.000 0.450 21 I N -0.230 120.324 120.570 -0.026 0.000 2.202 21 I HA -0.259 3.909 4.170 -0.003 0.000 0.242 21 I C 2.569 178.687 176.117 0.002 0.000 1.091 21 I CA 1.281 62.572 61.300 -0.015 0.000 1.368 21 I CB -0.272 37.718 38.000 -0.017 0.000 1.058 21 I HN 0.200 nan 8.210 nan 0.000 0.410 22 M N 0.251 119.864 119.600 0.022 0.000 2.159 22 M HA -0.103 4.375 4.480 -0.003 0.000 0.263 22 M C 2.353 178.683 176.300 0.051 0.000 1.063 22 M CA 1.844 57.188 55.300 0.074 0.000 1.110 22 M CB -0.774 31.885 32.600 0.097 0.000 1.374 22 M HN 0.368 nan 8.290 nan 0.000 0.411 23 G N 0.344 109.158 108.800 0.025 0.000 2.418 23 G HA2 -0.214 3.745 3.960 -0.003 0.000 0.217 23 G HA3 -0.214 3.745 3.960 -0.003 0.000 0.217 23 G C 1.616 176.521 174.900 0.009 0.000 1.158 23 G CA 0.682 45.793 45.100 0.018 0.000 0.771 23 G HN 0.382 nan 8.290 nan 0.000 0.545 24 R N -0.233 120.266 120.500 -0.003 0.000 2.096 24 R HA 0.053 4.391 4.340 -0.003 0.000 0.235 24 R C 2.515 178.808 176.300 -0.012 0.000 1.127 24 R CA 1.085 57.180 56.100 -0.008 0.000 0.968 24 R CB -0.297 29.993 30.300 -0.015 0.000 0.861 24 R HN 0.412 nan 8.270 nan 0.000 0.440 25 I N 0.062 120.604 120.570 -0.047 0.000 2.333 25 I HA -0.186 3.983 4.170 -0.003 0.000 0.246 25 I C 2.516 178.635 176.117 0.002 0.000 1.106 25 I CA 0.979 62.217 61.300 -0.103 0.000 1.411 25 I CB -0.260 37.498 38.000 -0.403 0.000 1.082 25 I HN 0.230 nan 8.210 nan 0.000 0.420 26 E N 1.762 121.977 120.200 0.025 0.000 2.085 26 E HA -0.251 4.098 4.350 -0.003 0.000 0.194 26 E C 1.999 178.617 176.600 0.030 0.000 0.994 26 E CA 1.291 57.730 56.400 0.065 0.000 0.801 26 E CB 0.109 29.854 29.700 0.076 0.000 0.743 26 E HN 0.351 nan 8.360 nan 0.000 0.453 27 K N 0.122 120.532 120.400 0.016 0.000 2.362 27 K HA -0.131 4.187 4.320 -0.003 0.000 0.200 27 K C 1.802 178.391 176.600 -0.017 0.000 1.046 27 K CA 0.811 57.097 56.287 -0.002 0.000 0.952 27 K CB 0.052 32.552 32.500 -0.000 0.000 0.753 27 K HN -0.097 nan 8.250 nan 0.000 0.466 28 K N 0.977 121.377 120.400 -0.001 0.000 2.404 28 K HA 0.021 4.339 4.320 -0.003 0.000 0.194 28 K C 0.125 176.588 176.600 -0.229 0.000 1.023 28 K CA 0.300 56.569 56.287 -0.031 0.000 1.094 28 K CB -0.166 32.413 32.500 0.132 0.000 0.841 28 K HN 0.131 nan 8.250 nan 0.000 0.523 29 N N -0.734 117.863 118.700 -0.171 0.000 2.882 29 N HA -0.179 4.559 4.740 -0.003 0.000 0.249 29 N C -1.167 174.145 175.510 -0.329 0.000 1.079 29 N CA -0.034 52.876 53.050 -0.233 0.000 0.800 29 N CB -1.053 37.283 38.487 -0.251 0.000 1.124 29 N HN 0.081 nan 8.380 nan 0.000 0.557 30 F N 1.509 121.440 119.950 -0.031 0.000 2.389 30 F HA 0.400 4.924 4.527 -0.005 0.000 0.337 30 F C 1.074 176.941 175.800 0.111 0.000 1.112 30 F CA 0.070 58.071 58.000 0.002 0.000 1.192 30 F CB 0.784 39.715 39.000 -0.114 0.000 1.185 30 F HN -0.243 nan 8.300 nan 0.000 0.552 31 K N 3.279 123.896 120.400 0.362 0.000 2.203 31 K HA 0.503 4.822 4.320 -0.003 0.000 0.251 31 K C -0.687 176.082 176.600 0.282 0.000 0.944 31 K CA -0.674 55.770 56.287 0.262 0.000 0.829 31 K CB 2.487 35.066 32.500 0.132 0.000 1.125 31 K HN 0.534 nan 8.250 nan 0.000 0.430 32 I N 2.166 122.813 120.570 0.129 0.000 2.471 32 I HA -0.033 4.135 4.170 -0.003 0.000 0.286 32 I C 1.288 177.353 176.117 -0.088 0.000 1.079 32 I CA -0.151 61.085 61.300 -0.107 0.000 1.398 32 I CB 0.878 38.807 38.000 -0.119 0.000 1.403 32 I HN 0.312 nan 8.210 nan 0.000 0.530 33 V N 4.293 124.114 119.914 -0.156 0.000 3.048 33 V HA 0.079 4.197 4.120 -0.003 0.000 0.241 33 V C 0.535 176.522 176.094 -0.179 0.000 1.129 33 V CA 0.915 63.139 62.300 -0.127 0.000 1.128 33 V CB 0.630 32.384 31.823 -0.115 0.000 0.849 33 V HN 0.913 nan 8.190 nan 0.000 0.475 34 S N -0.561 114.965 115.700 -0.290 0.000 2.588 34 S HA 0.751 5.219 4.470 -0.003 0.000 0.269 34 S C -0.996 173.464 174.600 -0.233 0.000 1.157 34 S CA -0.645 57.387 58.200 -0.281 0.000 0.824 34 S CB 2.497 65.425 63.200 -0.454 0.000 1.126 34 S HN 0.235 nan 8.310 nan 0.000 0.464 35 M N 1.028 120.678 119.600 0.083 0.000 2.389 35 M HA 0.533 5.011 4.480 -0.003 0.000 0.291 35 M C -2.634 173.834 176.300 0.281 0.000 1.128 35 M CA -0.279 55.151 55.300 0.215 0.000 0.942 35 M CB 1.740 34.366 32.600 0.044 0.000 1.783 35 M HN 0.848 nan 8.290 nan 0.000 0.501 36 K N 3.287 123.844 120.400 0.262 0.000 2.422 36 K HA 0.564 4.882 4.320 -0.003 0.000 0.251 36 K C -1.882 174.682 176.600 -0.060 0.000 0.933 36 K CA -0.603 55.659 56.287 -0.043 0.000 0.798 36 K CB 2.847 35.156 32.500 -0.319 0.000 1.238 36 K HN 0.577 nan 8.250 nan 0.000 0.428 37 F N 2.470 122.236 119.950 -0.306 0.000 2.415 37 F HA 0.449 4.974 4.527 -0.003 0.000 0.348 37 F C -1.470 174.106 175.800 -0.374 0.000 1.119 37 F CA -0.679 57.207 58.000 -0.189 0.000 1.069 37 F CB 0.661 39.610 39.000 -0.084 0.000 1.124 37 F HN 0.455 nan 8.300 nan 0.000 0.472 38 W N 5.552 126.336 121.300 -0.859 0.000 2.362 38 W HA 0.341 4.999 4.660 -0.004 0.000 0.316 38 W C 1.099 176.980 176.519 -1.062 0.000 1.024 38 W CA -0.602 56.311 57.345 -0.721 0.000 1.270 38 W CB 1.485 30.723 29.460 -0.370 0.000 1.273 38 W HN 0.646 nan 8.180 nan 0.000 0.424 39 S N 1.295 116.578 115.700 -0.696 0.000 2.382 39 S HA -0.116 4.353 4.470 -0.003 0.000 0.228 39 S C 0.587 175.018 174.600 -0.283 0.000 1.027 39 S CA 0.936 58.854 58.200 -0.470 0.000 0.991 39 S CB 0.124 63.246 63.200 -0.130 0.000 0.823 39 S HN 0.482 nan 8.310 nan 0.000 0.469 40 K N 0.504 120.808 120.400 -0.160 0.000 2.588 40 K HA 0.573 4.891 4.320 -0.003 0.000 0.250 40 K C -1.383 175.190 176.600 -0.045 0.000 0.972 40 K CA -0.421 55.794 56.287 -0.120 0.000 0.821 40 K CB 1.827 34.274 32.500 -0.089 0.000 1.249 40 K HN 0.250 nan 8.250 nan 0.000 0.442 41 A N 4.749 127.504 122.820 -0.108 0.000 2.440 41 A HA 0.378 4.696 4.320 -0.003 0.000 0.251 41 A C -2.322 175.166 177.584 -0.161 0.000 1.089 41 A CA -1.064 50.865 52.037 -0.181 0.000 0.779 41 A CB -0.259 18.558 19.000 -0.305 0.000 1.022 41 A HN 0.440 nan 8.150 nan 0.000 0.492 42 P HA 0.063 nan 4.420 nan 0.000 0.263 42 P C 0.854 178.044 177.300 -0.183 0.000 1.195 42 P CA 0.023 63.035 63.100 -0.147 0.000 0.762 42 P CB 0.438 32.049 31.700 -0.150 0.000 0.799 43 R N 4.568 124.994 120.500 -0.124 0.000 2.139 43 R HA -0.252 4.087 4.340 -0.003 0.000 0.243 43 R C 1.894 178.125 176.300 -0.115 0.000 1.145 43 R CA 1.692 57.726 56.100 -0.110 0.000 0.976 43 R CB -0.335 29.921 30.300 -0.073 0.000 0.866 43 R HN 0.531 nan 8.270 nan 0.000 0.449 44 N N 0.167 118.792 118.700 -0.125 0.000 2.069 44 N HA -0.192 4.546 4.740 -0.003 0.000 0.191 44 N C 1.592 176.977 175.510 -0.209 0.000 1.031 44 N CA 1.245 54.219 53.050 -0.127 0.000 0.852 44 N CB 0.015 38.430 38.487 -0.120 0.000 1.018 44 N HN 0.120 nan 8.380 nan 0.000 0.423 45 L N 1.755 122.765 121.223 -0.356 0.000 2.043 45 L HA -0.144 4.194 4.340 -0.003 0.000 0.212 45 L C 2.344 178.904 176.870 -0.517 0.000 1.075 45 L CA 1.071 55.523 54.840 -0.648 0.000 0.752 45 L CB -0.926 40.489 42.059 -1.073 0.000 0.891 45 L HN 0.306 nan 8.230 nan 0.000 0.432 46 I N -0.671 119.732 120.570 -0.278 0.000 2.286 46 I HA -0.247 3.921 4.170 -0.003 0.000 0.248 46 I C 2.441 178.590 176.117 0.053 0.000 1.115 46 I CA 1.152 62.416 61.300 -0.059 0.000 1.392 46 I CB -0.988 36.986 38.000 -0.042 0.000 1.065 46 I HN 0.415 nan 8.210 nan 0.000 0.418 47 E N 0.279 120.495 120.200 0.028 0.000 2.047 47 E HA -0.214 4.135 4.350 -0.003 0.000 0.191 47 E C 2.212 178.928 176.600 0.193 0.000 0.987 47 E CA 0.907 57.426 56.400 0.198 0.000 0.799 47 E CB -0.051 29.755 29.700 0.176 0.000 0.752 47 E HN 0.526 nan 8.360 nan 0.000 0.449 48 Q N -0.300 119.512 119.800 0.020 0.000 2.061 48 Q HA -0.252 4.086 4.340 -0.003 0.000 0.204 48 Q C 2.149 178.144 176.000 -0.009 0.000 0.984 48 Q CA 1.791 57.576 55.803 -0.030 0.000 0.846 48 Q CB -0.298 28.349 28.738 -0.153 0.000 0.902 48 Q HN 0.410 nan 8.270 nan 0.000 0.421 49 H N -0.650 118.334 119.070 -0.144 0.000 2.319 49 H HA -0.161 4.393 4.556 -0.003 0.000 0.299 49 H C 0.508 175.762 175.328 -0.124 0.000 1.092 49 H CA 1.642 57.586 56.048 -0.173 0.000 1.302 49 H CB 0.008 29.652 29.762 -0.196 0.000 1.373 49 H HN 0.256 nan 8.280 nan 0.000 0.497 50 Y N 1.075 121.532 120.300 0.263 0.000 2.683 50 Y HA 0.073 4.620 4.550 -0.004 0.000 0.297 50 Y C 1.764 177.943 175.900 0.466 0.000 1.147 50 Y CA -0.439 57.874 58.100 0.355 0.000 1.274 50 Y CB 0.222 38.873 38.460 0.318 0.000 1.143 50 Y HN 0.353 nan 8.280 nan 0.000 0.527 51 K N -0.052 120.562 120.400 0.356 0.000 2.044 51 K HA -0.261 4.057 4.320 -0.003 0.000 0.210 51 K C 1.199 177.854 176.600 0.091 0.000 1.049 51 K CA 2.091 58.479 56.287 0.168 0.000 0.927 51 K CB -0.327 32.208 32.500 0.058 0.000 0.713 51 K HN 0.329 nan 8.250 nan 0.000 0.443 52 E N 0.130 120.404 120.200 0.124 0.000 2.333 52 E HA -0.169 4.179 4.350 -0.003 0.000 0.200 52 E C 1.346 177.846 176.600 -0.167 0.000 1.010 52 E CA 1.052 57.423 56.400 -0.049 0.000 0.841 52 E CB -0.041 29.596 29.700 -0.103 0.000 0.757 52 E HN 0.528 nan 8.360 nan 0.000 0.508 53 H N -1.672 117.449 119.070 0.084 0.000 2.652 53 H HA 0.123 4.677 4.556 -0.003 0.000 0.274 53 H C 1.979 177.175 175.328 -0.219 0.000 1.021 53 H CA 0.686 56.764 56.048 0.051 0.000 1.187 53 H CB 0.616 30.569 29.762 0.318 0.000 1.505 53 H HN 0.147 nan 8.280 nan 0.000 0.530 54 S N 1.008 116.438 115.700 -0.449 0.000 2.440 54 S HA -0.182 4.286 4.470 -0.003 0.000 0.240 54 S C 1.612 175.859 174.600 -0.590 0.000 1.014 54 S CA 1.356 58.873 58.200 -1.139 0.000 0.980 54 S CB -0.026 62.655 63.200 -0.866 0.000 0.775 54 S HN 0.269 nan 8.310 nan 0.000 0.499 55 E N 0.673 120.679 120.200 -0.324 0.000 2.447 55 E HA 0.182 4.530 4.350 -0.003 0.000 0.195 55 E C 0.447 176.935 176.600 -0.187 0.000 1.028 55 E CA 0.137 56.410 56.400 -0.211 0.000 0.876 55 E CB 0.053 29.659 29.700 -0.155 0.000 0.885 55 E HN 0.525 nan 8.360 nan 0.000 0.500 56 Q N -0.048 119.599 119.800 -0.255 0.000 2.394 56 Q HA 0.085 4.423 4.340 -0.003 0.000 0.248 56 Q C 1.253 177.064 176.000 -0.314 0.000 0.992 56 Q CA 0.285 55.864 55.803 -0.372 0.000 0.888 56 Q CB 1.140 29.392 28.738 -0.809 0.000 1.257 56 Q HN 0.177 nan 8.270 nan 0.000 0.462 57 S N 0.558 116.130 115.700 -0.214 0.000 2.442 57 S HA -0.181 4.287 4.470 -0.003 0.000 0.236 57 S C 1.410 176.011 174.600 0.003 0.000 1.007 57 S CA 1.365 59.529 58.200 -0.060 0.000 0.965 57 S CB -0.482 62.724 63.200 0.010 0.000 0.773 57 S HN 0.687 nan 8.310 nan 0.000 0.504 58 Y N -1.016 119.336 120.300 0.086 0.000 2.466 58 Y HA 0.451 5.000 4.550 -0.002 0.000 0.272 58 Y C 1.586 177.521 175.900 0.059 0.000 1.169 58 Y CA -1.517 56.611 58.100 0.046 0.000 1.285 58 Y CB -0.932 37.531 38.460 0.005 0.000 1.078 58 Y HN 0.177 nan 8.280 nan 0.000 0.523 59 F N 2.380 122.264 119.950 -0.110 0.000 2.043 59 F HA -0.296 4.230 4.527 -0.003 0.000 0.297 59 F C 1.802 177.627 175.800 0.043 0.000 1.121 59 F CA 2.261 60.248 58.000 -0.021 0.000 1.199 59 F CB -0.240 38.720 39.000 -0.067 0.000 0.968 59 F HN 0.057 nan 8.300 nan 0.000 0.478 60 N N 0.634 119.339 118.700 0.008 0.000 2.142 60 N HA -0.165 4.573 4.740 -0.003 0.000 0.186 60 N C 1.439 176.904 175.510 -0.075 0.000 1.023 60 N CA 1.576 54.577 53.050 -0.083 0.000 0.852 60 N CB -0.792 37.724 38.487 0.048 0.000 0.998 60 N HN 0.352 nan 8.380 nan 0.000 0.424 61 D N 0.580 120.978 120.400 -0.002 0.000 2.104 61 D HA -0.140 4.499 4.640 -0.003 0.000 0.194 61 D C 1.610 177.922 176.300 0.020 0.000 0.994 61 D CA 0.660 54.671 54.000 0.018 0.000 0.830 61 D CB -0.522 40.301 40.800 0.038 0.000 0.959 61 D HN 0.366 nan 8.370 nan 0.000 0.452 62 N N 0.230 118.928 118.700 -0.004 0.000 2.069 62 N HA -0.145 4.593 4.740 -0.003 0.000 0.191 62 N C 1.803 177.299 175.510 -0.022 0.000 1.031 62 N CA 1.121 54.166 53.050 -0.008 0.000 0.852 62 N CB -0.070 38.352 38.487 -0.109 0.000 1.018 62 N HN 0.142 nan 8.380 nan 0.000 0.423 63 C N 1.040 120.228 119.300 -0.186 0.000 2.413 63 C HA -0.099 4.359 4.460 -0.003 0.000 0.276 63 C C 2.276 177.211 174.990 -0.092 0.000 1.236 63 C CA 0.480 59.385 59.018 -0.189 0.000 1.735 63 C CB -1.112 26.412 27.740 -0.360 0.000 2.031 63 C HN 0.523 nan 8.230 nan 0.000 0.474 64 D N -0.006 120.361 120.400 -0.055 0.000 2.106 64 D HA -0.169 4.469 4.640 -0.003 0.000 0.191 64 D C 1.749 178.063 176.300 0.023 0.000 0.997 64 D CA 1.412 55.404 54.000 -0.013 0.000 0.834 64 D CB -0.674 40.133 40.800 0.013 0.000 0.956 64 D HN 0.591 nan 8.370 nan 0.000 0.448 65 F N 0.942 120.857 119.950 -0.057 0.000 2.095 65 F HA -0.201 4.323 4.527 -0.004 0.000 0.298 65 F C 2.144 177.923 175.800 -0.034 0.000 1.104 65 F CA 1.209 59.185 58.000 -0.040 0.000 1.232 65 F CB -0.120 38.856 39.000 -0.040 0.000 0.987 65 F HN -0.190 nan 8.300 nan 0.000 0.475 66 M N -0.104 119.281 119.600 -0.359 0.000 2.539 66 M HA -0.085 4.393 4.480 -0.003 0.000 0.261 66 M C 1.691 177.789 176.300 -0.337 0.000 1.069 66 M CA 0.705 55.747 55.300 -0.431 0.000 1.081 66 M CB -0.888 31.646 32.600 -0.110 0.000 1.412 66 M HN 0.257 nan 8.290 nan 0.000 0.482 67 V N -0.322 119.440 119.914 -0.254 0.000 3.477 67 V HA 0.048 4.167 4.120 -0.003 0.000 0.297 67 V C 1.630 177.622 176.094 -0.170 0.000 1.433 67 V CA 0.780 62.967 62.300 -0.189 0.000 1.052 67 V CB 0.148 31.893 31.823 -0.129 0.000 0.895 67 V HN 0.513 nan 8.190 nan 0.000 0.438 68 S N -0.397 115.185 115.700 -0.197 0.000 2.650 68 S HA 0.480 4.948 4.470 -0.003 0.000 0.219 68 S C 0.727 175.253 174.600 -0.124 0.000 0.960 68 S CA 0.440 58.569 58.200 -0.118 0.000 0.925 68 S CB 0.141 63.316 63.200 -0.042 0.000 0.775 68 S HN 0.858 nan 8.310 nan 0.000 0.525 69 G N 0.439 109.126 108.800 -0.188 0.000 2.342 69 G HA2 0.502 4.460 3.960 -0.003 0.000 0.297 69 G HA3 0.502 4.460 3.960 -0.003 0.000 0.297 69 G C -3.622 171.100 174.900 -0.297 0.000 1.313 69 G CA -1.078 43.911 45.100 -0.184 0.000 0.830 69 G HN 0.083 nan 8.290 nan 0.000 0.506 70 P HA 0.516 nan 4.420 nan 0.000 0.272 70 P C -0.209 176.709 177.300 -0.636 0.000 1.230 70 P CA -0.208 62.451 63.100 -0.735 0.000 0.788 70 P CB 0.768 31.754 31.700 -1.191 0.000 0.949 71 I N -2.455 117.845 120.570 -0.449 0.000 2.994 71 I HA 0.617 4.785 4.170 -0.003 0.000 0.306 71 I C -1.244 174.923 176.117 0.083 0.000 1.195 71 I CA -1.358 59.884 61.300 -0.095 0.000 1.001 71 I CB 2.262 40.139 38.000 -0.205 0.000 1.244 71 I HN 0.080 nan 8.210 nan 0.000 0.437 72 I N 3.016 123.737 120.570 0.252 0.000 2.433 72 I HA 0.387 4.555 4.170 -0.003 0.000 0.292 72 I C -0.174 175.984 176.117 0.068 0.000 1.001 72 I CA -0.503 60.954 61.300 0.262 0.000 1.119 72 I CB 2.294 40.506 38.000 0.353 0.000 1.289 72 I HN 0.763 nan 8.210 nan 0.000 0.438 73 S N 7.039 122.799 115.700 0.101 0.000 2.437 73 S HA 0.790 5.258 4.470 -0.003 0.000 0.305 73 S C -0.706 174.050 174.600 0.260 0.000 1.109 73 S CA -0.643 57.547 58.200 -0.016 0.000 1.099 73 S CB 1.100 64.188 63.200 -0.185 0.000 1.004 73 S HN 0.445 nan 8.310 nan 0.000 0.475 74 I N 2.452 123.096 120.570 0.124 0.000 2.582 74 I HA 0.397 4.565 4.170 -0.003 0.000 0.292 74 I C -0.988 175.028 176.117 -0.167 0.000 1.066 74 I CA -1.204 60.053 61.300 -0.072 0.000 1.053 74 I CB 2.397 40.215 38.000 -0.304 0.000 1.241 74 I HN 0.394 nan 8.210 nan 0.000 0.421 75 V N 6.158 125.844 119.914 -0.380 0.000 2.370 75 V HA 0.341 4.460 4.120 -0.003 0.000 0.279 75 V C -0.785 175.128 176.094 -0.302 0.000 1.029 75 V CA -0.447 61.670 62.300 -0.305 0.000 0.870 75 V CB 0.820 32.388 31.823 -0.425 0.000 0.984 75 V HN 0.442 nan 8.190 nan 0.000 0.451 76 Y N 2.829 123.100 120.300 -0.049 0.000 2.387 76 Y HA 0.556 5.105 4.550 -0.002 0.000 0.336 76 Y C 0.364 176.273 175.900 0.016 0.000 1.067 76 Y CA -0.441 57.651 58.100 -0.013 0.000 1.114 76 Y CB 1.923 40.354 38.460 -0.048 0.000 1.208 76 Y HN 0.618 nan 8.280 nan 0.000 0.458 77 E N 1.271 121.637 120.200 0.277 0.000 2.256 77 E HA 0.748 5.096 4.350 -0.003 0.000 0.267 77 E C -0.743 176.068 176.600 0.351 0.000 0.892 77 E CA -0.696 55.837 56.400 0.222 0.000 0.775 77 E CB 1.957 31.734 29.700 0.128 0.000 1.207 77 E HN 0.860 nan 8.360 nan 0.000 0.420 78 G N 1.049 110.038 108.800 0.315 0.000 2.336 78 G HA2 0.062 4.020 3.960 -0.003 0.000 0.300 78 G HA3 0.062 4.020 3.960 -0.003 0.000 0.300 78 G C -1.073 173.996 174.900 0.281 0.000 1.375 78 G CA -0.823 44.466 45.100 0.314 0.000 0.885 78 G HN 0.413 nan 8.290 nan 0.000 0.599 79 T N 1.108 115.751 114.554 0.150 0.000 2.829 79 T HA 0.354 4.702 4.350 -0.003 0.000 0.293 79 T C 0.708 175.535 174.700 0.211 0.000 0.970 79 T CA 1.844 64.016 62.100 0.121 0.000 1.168 79 T CB 0.603 69.490 68.868 0.032 0.000 0.911 79 T HN 1.187 nan 8.240 nan 0.000 0.535 80 D N 1.661 122.151 120.400 0.150 0.000 2.837 80 D HA -0.242 4.396 4.640 -0.003 0.000 0.230 80 D C 1.174 177.558 176.300 0.140 0.000 1.152 80 D CA 0.830 54.906 54.000 0.126 0.000 0.736 80 D CB -1.060 39.806 40.800 0.110 0.000 1.084 80 D HN 0.682 nan 8.370 nan 0.000 0.429 81 A N -0.338 122.569 122.820 0.146 0.000 1.933 81 A HA -0.115 4.203 4.320 -0.003 0.000 0.218 81 A C 2.431 179.901 177.584 -0.191 0.000 1.175 81 A CA 1.516 53.511 52.037 -0.070 0.000 0.628 81 A CB -0.388 18.604 19.000 -0.014 0.000 0.814 81 A HN 0.535 nan 8.150 nan 0.000 0.444 82 I N -0.973 119.557 120.570 -0.066 0.000 2.202 82 I HA -0.207 3.961 4.170 -0.003 0.000 0.242 82 I C 2.857 178.930 176.117 -0.073 0.000 1.091 82 I CA 1.576 62.838 61.300 -0.063 0.000 1.368 82 I CB -0.295 37.698 38.000 -0.012 0.000 1.058 82 I HN 0.408 nan 8.210 nan 0.000 0.410 83 S N 0.562 116.240 115.700 -0.037 0.000 2.355 83 S HA -0.147 4.322 4.470 -0.003 0.000 0.222 83 S C 2.147 176.723 174.600 -0.041 0.000 1.031 83 S CA 1.193 59.378 58.200 -0.025 0.000 0.993 83 S CB -0.041 63.163 63.200 0.006 0.000 0.859 83 S HN 0.199 nan 8.310 nan 0.000 0.453 84 K N 1.104 121.481 120.400 -0.038 0.000 2.057 84 K HA 0.092 4.410 4.320 -0.003 0.000 0.206 84 K C 2.019 178.536 176.600 -0.139 0.000 1.050 84 K CA 1.130 57.407 56.287 -0.016 0.000 0.935 84 K CB -0.685 31.929 32.500 0.190 0.000 0.715 84 K HN 0.498 nan 8.250 nan 0.000 0.439 85 I N 0.608 120.987 120.570 -0.317 0.000 2.546 85 I HA -0.165 4.004 4.170 -0.003 0.000 0.255 85 I C 2.537 178.542 176.117 -0.186 0.000 1.163 85 I CA 0.533 61.627 61.300 -0.342 0.000 1.457 85 I CB -0.103 37.603 38.000 -0.491 0.000 1.092 85 I HN 0.085 nan 8.210 nan 0.000 0.434 86 R N 1.082 121.498 120.500 -0.139 0.000 2.081 86 R HA -0.117 4.221 4.340 -0.003 0.000 0.235 86 R C 2.368 178.629 176.300 -0.064 0.000 1.131 86 R CA 1.416 57.461 56.100 -0.093 0.000 0.960 86 R CB -0.305 29.955 30.300 -0.068 0.000 0.856 86 R HN 0.378 nan 8.270 nan 0.000 0.436 87 R N 0.009 120.478 120.500 -0.052 0.000 2.075 87 R HA -0.102 4.236 4.340 -0.003 0.000 0.232 87 R C 2.281 178.561 176.300 -0.032 0.000 1.126 87 R CA 0.902 56.985 56.100 -0.029 0.000 0.963 87 R CB -0.335 29.959 30.300 -0.011 0.000 0.858 87 R HN 0.039 nan 8.270 nan 0.000 0.435 88 L N 1.334 122.527 121.223 -0.049 0.000 2.017 88 L HA -0.219 4.119 4.340 -0.003 0.000 0.208 88 L C 2.619 179.460 176.870 -0.048 0.000 1.073 88 L CA 1.743 56.554 54.840 -0.047 0.000 0.745 88 L CB -0.814 41.200 42.059 -0.074 0.000 0.894 88 L HN 0.236 nan 8.230 nan 0.000 0.432 89 Q N -0.577 119.186 119.800 -0.062 0.000 2.045 89 Q HA -0.103 4.235 4.340 -0.003 0.000 0.206 89 Q C 1.305 177.288 176.000 -0.028 0.000 0.991 89 Q CA 1.448 57.224 55.803 -0.045 0.000 0.851 89 Q CB -0.207 28.496 28.738 -0.058 0.000 0.911 89 Q HN 0.564 nan 8.270 nan 0.000 0.418 90 G N 1.002 109.785 108.800 -0.027 0.000 2.552 90 G HA2 -0.375 3.583 3.960 -0.003 0.000 0.265 90 G HA3 -0.375 3.583 3.960 -0.003 0.000 0.265 90 G C -0.374 174.519 174.900 -0.012 0.000 1.234 90 G CA 0.271 45.360 45.100 -0.017 0.000 0.944 90 G HN 0.823 nan 8.290 nan 0.000 0.568 91 N N -1.771 116.923 118.700 -0.010 0.000 2.610 91 N HA 0.553 5.292 4.740 -0.003 0.000 0.264 91 N C 0.860 176.363 175.510 -0.012 0.000 1.348 91 N CA -0.304 52.740 53.050 -0.010 0.000 0.819 91 N CB 0.771 39.254 38.487 -0.008 0.000 1.521 91 N HN 1.352 nan 8.380 nan 0.000 0.497 92 I N -2.007 118.553 120.570 -0.015 0.000 3.334 92 I HA 0.106 4.274 4.170 -0.003 0.000 0.282 92 I C 0.423 176.531 176.117 -0.014 0.000 1.313 92 I CA 0.457 61.747 61.300 -0.017 0.000 1.396 92 I CB -0.337 37.648 38.000 -0.025 0.000 1.054 92 I HN 0.414 nan 8.210 nan 0.000 0.495 93 L N 0.526 121.741 121.223 -0.012 0.000 2.189 93 L HA 0.139 4.477 4.340 -0.003 0.000 0.199 93 L C 0.764 177.630 176.870 -0.008 0.000 1.074 93 L CA 0.736 55.570 54.840 -0.010 0.000 0.783 93 L CB -0.103 41.952 42.059 -0.008 0.000 0.955 93 L HN 0.175 nan 8.230 nan 0.000 0.460 94 T N 1.805 116.355 114.554 -0.007 0.000 2.738 94 T HA 0.307 4.655 4.350 -0.003 0.000 0.298 94 T C -2.341 172.355 174.700 -0.006 0.000 0.962 94 T CA -1.183 60.913 62.100 -0.006 0.000 0.972 94 T CB 1.228 70.093 68.868 -0.004 0.000 0.928 94 T HN -0.112 nan 8.240 nan 0.000 0.474 95 P HA 0.325 nan 4.420 nan 0.000 0.270 95 P C 1.149 178.446 177.300 -0.005 0.000 1.223 95 P CA 0.584 63.681 63.100 -0.005 0.000 0.785 95 P CB 0.405 32.102 31.700 -0.005 0.000 0.923 96 G N -0.384 108.413 108.800 -0.005 0.000 2.259 96 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.217 96 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.217 96 G C 0.364 175.261 174.900 -0.006 0.000 1.001 96 G CA 0.279 45.376 45.100 -0.005 0.000 0.627 96 G HN 0.857 nan 8.290 nan 0.000 0.501 97 T N -1.069 113.480 114.554 -0.008 0.000 2.910 97 T HA 0.748 5.096 4.350 -0.003 0.000 0.279 97 T C 1.723 176.417 174.700 -0.011 0.000 0.989 97 T CA -0.134 61.960 62.100 -0.011 0.000 0.968 97 T CB 1.557 70.418 68.868 -0.012 0.000 1.135 97 T HN 0.192 nan 8.240 nan 0.000 0.562 98 I N 0.329 120.891 120.570 -0.014 0.000 2.113 98 I HA -0.138 4.031 4.170 -0.003 0.000 0.238 98 I C 3.137 179.250 176.117 -0.007 0.000 1.070 98 I CA 1.314 62.606 61.300 -0.012 0.000 1.332 98 I CB -0.376 37.616 38.000 -0.014 0.000 1.044 98 I HN 0.626 nan 8.210 nan 0.000 0.402 99 R N 0.662 121.158 120.500 -0.007 0.000 2.092 99 R HA -0.083 4.255 4.340 -0.003 0.000 0.231 99 R C 2.411 178.706 176.300 -0.009 0.000 1.119 99 R CA 1.335 57.431 56.100 -0.006 0.000 0.970 99 R CB -0.662 29.634 30.300 -0.006 0.000 0.864 99 R HN 0.475 nan 8.270 nan 0.000 0.440 100 G N 0.883 109.678 108.800 -0.009 0.000 2.432 100 G HA2 -0.228 3.731 3.960 -0.003 0.000 0.219 100 G HA3 -0.228 3.731 3.960 -0.003 0.000 0.219 100 G C 0.825 175.720 174.900 -0.008 0.000 1.135 100 G CA 0.864 45.959 45.100 -0.009 0.000 0.767 100 G HN 0.221 nan 8.290 nan 0.000 0.550 101 D N -0.312 120.084 120.400 -0.007 0.000 2.277 101 D HA 0.121 4.759 4.640 -0.003 0.000 0.209 101 D C 2.305 178.602 176.300 -0.006 0.000 0.970 101 D CA 0.400 54.396 54.000 -0.007 0.000 0.874 101 D CB 0.317 41.113 40.800 -0.007 0.000 0.982 101 D HN 0.346 nan 8.370 nan 0.000 0.504 102 L N -0.701 120.519 121.223 -0.006 0.000 2.878 102 L HA 0.452 4.790 4.340 -0.003 0.000 0.253 102 L C 0.627 177.495 176.870 -0.003 0.000 1.135 102 L CA -0.177 54.661 54.840 -0.004 0.000 0.943 102 L CB 0.697 42.754 42.059 -0.003 0.000 1.307 102 L HN -0.166 nan 8.230 nan 0.000 0.545 103 A N 0.273 123.089 122.820 -0.007 0.000 2.386 103 A HA 0.696 5.015 4.320 -0.003 0.000 0.308 103 A C -0.399 177.173 177.584 -0.020 0.000 1.128 103 A CA -0.257 51.773 52.037 -0.012 0.000 0.789 103 A CB 1.393 20.387 19.000 -0.010 0.000 1.325 103 A HN 0.088 nan 8.150 nan 0.000 0.437 104 N N -0.104 118.578 118.700 -0.031 0.000 2.498 104 N HA 0.173 4.911 4.740 -0.003 0.000 0.272 104 N C -1.680 173.799 175.510 -0.051 0.000 1.534 104 N CA -0.014 53.015 53.050 -0.034 0.000 0.873 104 N CB 0.447 38.919 38.487 -0.026 0.000 1.415 104 N HN 0.697 nan 8.380 nan 0.000 0.496 105 D N -0.637 119.722 120.400 -0.069 0.000 2.645 105 D HA 0.333 4.972 4.640 -0.003 0.000 0.228 105 D C 0.511 176.742 176.300 -0.115 0.000 1.148 105 D CA -0.626 53.314 54.000 -0.100 0.000 0.860 105 D CB 1.656 42.372 40.800 -0.139 0.000 1.548 105 D HN 0.043 nan 8.370 nan 0.000 0.460 106 I N 1.915 122.408 120.570 -0.129 0.000 2.761 106 I HA 0.052 4.220 4.170 -0.003 0.000 0.261 106 I C 1.774 177.766 176.117 -0.208 0.000 1.198 106 I CA 0.688 61.901 61.300 -0.146 0.000 1.482 106 I CB 0.157 38.078 38.000 -0.131 0.000 1.100 106 I HN 0.371 nan 8.210 nan 0.000 0.445 107 R N 0.692 121.042 120.500 -0.249 0.000 2.140 107 R HA 0.114 4.452 4.340 -0.003 0.000 0.200 107 R C 0.293 176.314 176.300 -0.465 0.000 1.069 107 R CA 0.060 55.955 56.100 -0.342 0.000 1.088 107 R CB 0.249 30.325 30.300 -0.372 0.000 1.012 107 R HN 0.197 nan 8.270 nan 0.000 0.500 108 E N 2.245 122.140 120.200 -0.509 0.000 1.861 108 E HA 0.038 4.386 4.350 -0.003 0.000 0.263 108 E C -0.878 175.637 176.600 -0.142 0.000 1.137 108 E CA -0.222 55.887 56.400 -0.485 0.000 0.944 108 E CB 0.584 30.007 29.700 -0.461 0.000 1.092 108 E HN 0.403 nan 8.360 nan 0.000 0.420 109 N N 3.853 122.536 118.700 -0.028 0.000 2.365 109 N HA 0.119 4.857 4.740 -0.003 0.000 0.257 109 N C 0.566 176.120 175.510 0.073 0.000 1.287 109 N CA -0.331 52.727 53.050 0.013 0.000 0.882 109 N CB 0.095 38.576 38.487 -0.009 0.000 1.250 109 N HN 0.461 nan 8.380 nan 0.000 0.507 110 L N -1.738 119.563 121.223 0.130 0.000 3.417 110 L HA -0.272 4.066 4.340 -0.003 0.000 0.368 110 L C 0.065 177.005 176.870 0.117 0.000 0.810 110 L CA 1.783 56.694 54.840 0.119 0.000 3.108 110 L CB -1.002 41.093 42.059 0.060 0.000 0.687 110 L HN 0.456 nan 8.230 nan 0.000 0.756 111 I N -1.324 119.313 120.570 0.111 0.000 2.802 111 I HA 0.462 4.630 4.170 -0.003 0.000 0.298 111 I C -0.759 175.452 176.117 0.156 0.000 1.176 111 I CA -0.659 60.705 61.300 0.108 0.000 1.025 111 I CB 2.140 40.174 38.000 0.057 0.000 1.243 111 I HN 0.194 nan 8.210 nan 0.000 0.424 112 H N 5.999 125.111 119.070 0.069 0.000 2.524 112 H HA 0.857 5.412 4.556 -0.003 0.000 0.353 112 H C -1.429 173.947 175.328 0.080 0.000 1.136 112 H CA -0.326 55.784 56.048 0.103 0.000 1.193 112 H CB 1.915 31.759 29.762 0.137 0.000 1.558 112 H HN 0.716 nan 8.280 nan 0.000 0.515 113 A N 3.307 125.746 122.820 -0.635 0.000 2.398 113 A HA 0.473 4.791 4.320 -0.003 0.000 0.301 113 A C -0.565 176.698 177.584 -0.535 0.000 1.041 113 A CA -0.771 51.024 52.037 -0.402 0.000 0.711 113 A CB 1.259 20.145 19.000 -0.191 0.000 1.240 113 A HN 0.779 nan 8.150 nan 0.000 0.420 114 S N 1.050 116.657 115.700 -0.156 0.000 2.559 114 S HA 0.164 4.632 4.470 -0.003 0.000 0.282 114 S C 0.584 175.160 174.600 -0.041 0.000 1.336 114 S CA 0.791 58.996 58.200 0.008 0.000 1.037 114 S CB 0.416 63.677 63.200 0.102 0.000 0.853 114 S HN 0.834 nan 8.310 nan 0.000 0.523 115 D N -1.255 119.152 120.400 0.011 0.000 2.469 115 D HA 0.137 4.775 4.640 -0.003 0.000 0.213 115 D C 0.213 176.526 176.300 0.021 0.000 1.135 115 D CA -0.111 53.893 54.000 0.007 0.000 0.834 115 D CB 0.013 40.828 40.800 0.026 0.000 1.009 115 D HN 0.423 nan 8.370 nan 0.000 0.507 116 S N -1.450 114.269 115.700 0.032 0.000 2.615 116 S HA 0.308 4.776 4.470 -0.003 0.000 0.269 116 S C 0.489 175.110 174.600 0.035 0.000 1.161 116 S CA -0.752 57.466 58.200 0.031 0.000 0.817 116 S CB 1.756 64.976 63.200 0.033 0.000 1.131 116 S HN -0.139 nan 8.310 nan 0.000 0.467 117 E N 0.465 120.684 120.200 0.031 0.000 2.110 117 E HA -0.164 4.184 4.350 -0.003 0.000 0.193 117 E C 0.653 177.276 176.600 0.038 0.000 0.988 117 E CA 1.561 57.981 56.400 0.034 0.000 0.804 117 E CB -0.143 29.574 29.700 0.029 0.000 0.745 117 E HN 0.597 nan 8.360 nan 0.000 0.458 118 D N 0.191 120.611 120.400 0.035 0.000 2.091 118 D HA -0.111 4.528 4.640 -0.003 0.000 0.199 118 D C 2.255 178.580 176.300 0.042 0.000 0.980 118 D CA 1.604 55.624 54.000 0.034 0.000 0.831 118 D CB -0.347 40.469 40.800 0.026 0.000 0.987 118 D HN 0.116 nan 8.370 nan 0.000 0.460 119 S N 0.921 116.650 115.700 0.048 0.000 2.399 119 S HA -0.075 4.393 4.470 -0.003 0.000 0.231 119 S C 2.173 176.823 174.600 0.083 0.000 1.022 119 S CA 1.204 59.440 58.200 0.060 0.000 0.983 119 S CB -0.301 62.944 63.200 0.075 0.000 0.803 119 S HN 0.237 nan 8.310 nan 0.000 0.480 120 A N 1.745 124.615 122.820 0.083 0.000 1.877 120 A HA 0.050 4.369 4.320 -0.003 0.000 0.216 120 A C 2.437 180.083 177.584 0.103 0.000 1.186 120 A CA 1.716 53.813 52.037 0.100 0.000 0.620 120 A CB -1.195 17.849 19.000 0.074 0.000 0.822 120 A HN 0.454 nan 8.150 nan 0.000 0.443 121 V N 0.604 120.565 119.914 0.078 0.000 2.295 121 V HA -0.255 3.864 4.120 -0.003 0.000 0.246 121 V C 2.438 178.582 176.094 0.083 0.000 1.049 121 V CA 2.424 64.769 62.300 0.074 0.000 1.024 121 V CB -0.818 31.037 31.823 0.053 0.000 0.648 121 V HN 0.643 nan 8.190 nan 0.000 0.447 122 D N 0.195 120.636 120.400 0.068 0.000 2.087 122 D HA -0.193 4.445 4.640 -0.003 0.000 0.192 122 D C 2.202 178.552 176.300 0.083 0.000 0.993 122 D CA 1.825 55.857 54.000 0.053 0.000 0.828 122 D CB -0.128 40.687 40.800 0.025 0.000 0.968 122 D HN 0.565 nan 8.370 nan 0.000 0.448 123 E N -0.165 120.108 120.200 0.121 0.000 2.085 123 E HA -0.141 4.208 4.350 -0.003 0.000 0.194 123 E C 2.430 179.262 176.600 0.387 0.000 0.994 123 E CA 0.698 57.244 56.400 0.242 0.000 0.801 123 E CB -0.087 29.785 29.700 0.285 0.000 0.743 123 E HN 0.416 nan 8.360 nan 0.000 0.453 124 I N 1.238 121.995 120.570 0.313 0.000 2.264 124 I HA -0.291 3.878 4.170 -0.003 0.000 0.248 124 I C 2.650 178.975 176.117 0.347 0.000 1.111 124 I CA 1.356 62.874 61.300 0.363 0.000 1.382 124 I CB -0.491 37.636 38.000 0.211 0.000 1.060 124 I HN 0.171 nan 8.210 nan 0.000 0.418 125 S N 1.077 116.899 115.700 0.203 0.000 2.387 125 S HA -0.082 4.386 4.470 -0.003 0.000 0.226 125 S C 1.997 176.641 174.600 0.074 0.000 1.026 125 S CA 0.580 58.861 58.200 0.135 0.000 0.972 125 S CB -0.677 62.568 63.200 0.075 0.000 0.814 125 S HN 0.375 nan 8.310 nan 0.000 0.477 126 I N -0.056 120.520 120.570 0.009 0.000 2.127 126 I HA -0.170 3.998 4.170 -0.003 0.000 0.241 126 I C 2.335 178.267 176.117 -0.309 0.000 1.075 126 I CA 1.804 62.973 61.300 -0.219 0.000 1.334 126 I CB -0.341 37.432 38.000 -0.378 0.000 1.040 126 I HN 0.371 nan 8.210 nan 0.000 0.405 127 W N -0.694 120.613 121.300 0.011 0.000 2.640 127 W HA 0.077 4.737 4.660 -0.000 0.000 0.268 127 W C 0.613 176.904 176.519 -0.379 0.000 1.263 127 W CA -0.063 57.183 57.345 -0.166 0.000 1.344 127 W CB 0.034 29.401 29.460 -0.155 0.000 1.093 127 W HN -0.122 nan 8.180 nan 0.000 0.603 128 F N 0.121 120.245 119.950 0.291 0.000 2.523 128 F HA 0.317 4.842 4.527 -0.004 0.000 0.322 128 F C -1.884 173.988 175.800 0.121 0.000 1.361 128 F CA -2.112 56.008 58.000 0.200 0.000 1.151 128 F CB 0.596 39.700 39.000 0.174 0.000 1.391 128 F HN -0.274 nan 8.300 nan 0.000 0.566 129 P HA -0.189 nan 4.420 nan 0.000 0.222 129 P C 0.741 178.108 177.300 0.112 0.000 1.147 129 P CA 0.915 64.081 63.100 0.110 0.000 0.790 129 P CB 0.197 31.929 31.700 0.052 0.000 0.780 130 E N 0.512 120.794 120.200 0.137 0.000 2.950 130 E HA 0.017 4.365 4.350 -0.003 0.000 0.312 130 E C -0.457 176.204 176.600 0.101 0.000 1.258 130 E CA 0.440 56.906 56.400 0.110 0.000 1.363 130 E CB -1.435 28.337 29.700 0.120 0.000 1.109 130 E HN 0.127 nan 8.360 nan 0.000 0.484 131 T N 0.000 114.604 114.554 0.084 0.000 3.816 131 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 131 T CA 0.000 62.141 62.100 0.068 0.000 1.349 131 T CB 0.000 68.915 68.868 0.079 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658