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 2nsq_1_A DATA FIRST_RESID 6 DATA SEQUENCE GEPVYGLSED EGESRILRVK VVSGIDLAKK XXXXASDPYV KLSLYVADEN DATA SEQUENCE RELALVQTKT IKKTLNPKWN EEFYFRVNPS NHRLLFEVFD ENRLTRDDFL DATA SEQUENCE GQVDVPLSHL PTEDPXXXXX YTFKDFLLRP RSHKSRVKGF LRLKMAYMP 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 6 G C 0.000 174.816 174.900 -0.141 0.000 0.946 6 G CA 0.000 45.028 45.100 -0.121 0.000 0.502 7 E N 0.491 120.571 120.200 -0.201 0.000 2.392 7 E HA 0.405 4.749 4.350 -0.010 0.000 0.279 7 E C -2.787 173.697 176.600 -0.193 0.000 0.964 7 E CA -1.324 54.955 56.400 -0.202 0.000 0.777 7 E CB 2.068 31.545 29.700 -0.372 0.000 1.249 7 E HN 0.065 nan 8.360 nan 0.000 0.449 8 P HA 0.203 nan 4.420 nan 0.000 0.268 8 P C -0.785 176.361 177.300 -0.256 0.000 1.205 8 P CA -0.301 62.662 63.100 -0.228 0.000 0.771 8 P CB 0.499 32.044 31.700 -0.258 0.000 0.858 9 V N 3.493 123.211 119.914 -0.328 0.000 2.540 9 V HA 0.304 4.418 4.120 -0.010 0.000 0.302 9 V C -0.724 175.120 176.094 -0.416 0.000 1.035 9 V CA -0.651 61.509 62.300 -0.234 0.000 0.873 9 V CB 1.116 32.894 31.823 -0.076 0.000 0.992 9 V HN 0.384 nan 8.190 nan 0.000 0.428 10 Y N 2.071 122.298 120.300 -0.122 0.000 2.320 10 Y HA 0.721 5.264 4.550 -0.012 0.000 0.334 10 Y C 0.824 176.772 175.900 0.080 0.000 1.055 10 Y CA 0.271 58.312 58.100 -0.098 0.000 1.143 10 Y CB 1.742 39.991 38.460 -0.353 0.000 1.193 10 Y HN 0.985 nan 8.280 nan 0.000 0.477 11 G N 2.555 111.481 108.800 0.210 0.000 2.906 11 G HA2 -0.054 3.900 3.960 -0.010 0.000 0.686 11 G HA3 -0.054 3.900 3.960 -0.010 0.000 0.686 11 G C -1.730 173.237 174.900 0.112 0.000 1.170 11 G CA -1.231 43.980 45.100 0.186 0.000 0.775 11 G HN 0.606 nan 8.290 nan 0.000 0.630 12 L N 1.280 122.557 121.223 0.089 0.000 2.325 12 L HA 0.657 4.991 4.340 -0.010 0.000 0.278 12 L C 1.004 177.922 176.870 0.081 0.000 1.023 12 L CA -0.996 53.883 54.840 0.065 0.000 0.811 12 L CB 2.023 44.109 42.059 0.045 0.000 1.249 12 L HN 0.580 nan 8.230 nan 0.000 0.431 13 S N 0.764 116.508 115.700 0.073 0.000 2.549 13 S HA 0.087 4.551 4.470 -0.010 0.000 0.279 13 S C 0.803 175.443 174.600 0.067 0.000 1.321 13 S CA -0.355 57.893 58.200 0.080 0.000 1.054 13 S CB 0.945 64.182 63.200 0.061 0.000 0.899 13 S HN 0.631 nan 8.310 nan 0.000 0.497 14 E N 0.936 121.184 120.200 0.079 0.000 2.364 14 E HA 0.063 4.407 4.350 -0.010 0.000 0.196 14 E C -0.315 176.312 176.600 0.045 0.000 0.990 14 E CA 0.228 56.665 56.400 0.062 0.000 0.886 14 E CB 0.442 30.188 29.700 0.077 0.000 0.866 14 E HN 0.442 nan 8.360 nan 0.000 0.493 15 D N -0.142 120.284 120.400 0.043 0.000 2.478 15 D HA 0.011 4.645 4.640 -0.010 0.000 0.240 15 D C -0.085 176.227 176.300 0.019 0.000 1.364 15 D CA -0.023 53.991 54.000 0.023 0.000 0.987 15 D CB 1.439 42.246 40.800 0.012 0.000 1.328 15 D HN -0.269 nan 8.370 nan 0.000 0.584 16 E N 1.647 121.857 120.200 0.017 0.000 2.274 16 E HA 0.016 4.360 4.350 -0.010 0.000 0.194 16 E C 1.867 178.470 176.600 0.005 0.000 0.996 16 E CA 1.138 57.548 56.400 0.016 0.000 0.840 16 E CB -0.011 29.698 29.700 0.015 0.000 0.772 16 E HN 0.621 nan 8.360 nan 0.000 0.491 17 G N -0.576 108.222 108.800 -0.002 0.000 2.848 17 G HA2 -0.066 3.888 3.960 -0.010 0.000 0.208 17 G HA3 -0.066 3.888 3.960 -0.010 0.000 0.208 17 G C 1.040 175.925 174.900 -0.025 0.000 1.152 17 G CA 0.359 45.452 45.100 -0.012 0.000 0.789 17 G HN 0.403 nan 8.290 nan 0.000 0.531 18 E N -0.475 119.709 120.200 -0.028 0.000 2.641 18 E HA 0.093 4.437 4.350 -0.010 0.000 0.224 18 E C 0.489 177.053 176.600 -0.060 0.000 0.951 18 E CA -0.180 56.187 56.400 -0.055 0.000 1.102 18 E CB 0.867 30.526 29.700 -0.068 0.000 1.091 18 E HN 0.394 nan 8.360 nan 0.000 0.507 19 S N 0.299 115.988 115.700 -0.019 0.000 2.654 19 S HA 0.608 5.072 4.470 -0.010 0.000 0.283 19 S C 0.018 174.635 174.600 0.028 0.000 1.180 19 S CA -0.919 57.289 58.200 0.013 0.000 1.021 19 S CB 2.003 65.242 63.200 0.064 0.000 1.018 19 S HN -0.059 nan 8.310 nan 0.000 0.532 20 R N 0.324 120.874 120.500 0.083 0.000 2.836 20 R HA 0.520 4.854 4.340 -0.010 0.000 0.269 20 R C -1.176 175.279 176.300 0.259 0.000 1.010 20 R CA -0.831 55.343 56.100 0.123 0.000 0.930 20 R CB 1.200 31.509 30.300 0.013 0.000 1.218 20 R HN 0.648 nan 8.270 nan 0.000 0.473 21 I N 2.882 123.629 120.570 0.295 0.000 2.312 21 I HA 0.266 4.430 4.170 -0.010 0.000 0.290 21 I C -0.214 176.136 176.117 0.390 0.000 1.008 21 I CA -0.869 60.623 61.300 0.321 0.000 1.226 21 I CB 1.173 39.327 38.000 0.256 0.000 1.371 21 I HN 0.300 nan 8.210 nan 0.000 0.468 22 L N 7.965 129.374 121.223 0.310 0.000 2.296 22 L HA 0.464 4.798 4.340 -0.010 0.000 0.286 22 L C 0.088 177.031 176.870 0.121 0.000 1.023 22 L CA -0.266 54.605 54.840 0.051 0.000 0.812 22 L CB 1.064 43.052 42.059 -0.119 0.000 1.223 22 L HN 0.556 nan 8.230 nan 0.000 0.421 23 R N 4.196 124.689 120.500 -0.011 0.000 2.297 23 R HA 0.700 5.034 4.340 -0.010 0.000 0.308 23 R C -1.700 174.555 176.300 -0.076 0.000 1.029 23 R CA -0.494 55.470 56.100 -0.227 0.000 0.929 23 R CB 1.075 31.225 30.300 -0.251 0.000 1.046 23 R HN 0.583 nan 8.270 nan 0.000 0.461 24 V N 4.964 124.878 119.914 -0.000 0.000 2.577 24 V HA 0.329 4.443 4.120 -0.010 0.000 0.303 24 V C -0.706 175.510 176.094 0.203 0.000 1.042 24 V CA -0.808 61.600 62.300 0.179 0.000 0.872 24 V CB 1.800 33.858 31.823 0.392 0.000 0.998 24 V HN 0.721 nan 8.190 nan 0.000 0.423 25 K N 3.799 124.300 120.400 0.169 0.000 2.358 25 K HA 0.675 4.989 4.320 -0.010 0.000 0.260 25 K C -1.361 175.366 176.600 0.212 0.000 0.956 25 K CA -0.531 55.860 56.287 0.173 0.000 0.834 25 K CB 1.977 34.538 32.500 0.101 0.000 1.102 25 K HN 0.469 nan 8.250 nan 0.000 0.431 26 V N 6.030 126.118 119.914 0.290 0.000 2.339 26 V HA 0.049 4.163 4.120 -0.010 0.000 0.261 26 V C 1.036 177.304 176.094 0.289 0.000 1.058 26 V CA -0.341 62.114 62.300 0.259 0.000 0.897 26 V CB 0.911 32.892 31.823 0.263 0.000 1.052 26 V HN 0.745 nan 8.190 nan 0.000 0.480 27 V N 3.750 123.796 119.914 0.221 0.000 2.283 27 V HA 0.070 4.184 4.120 -0.010 0.000 0.239 27 V C 0.921 177.145 176.094 0.217 0.000 1.035 27 V CA 1.606 64.000 62.300 0.156 0.000 1.018 27 V CB 0.284 32.105 31.823 -0.003 0.000 0.658 27 V HN 0.941 nan 8.190 nan 0.000 0.459 28 S N -1.678 114.162 115.700 0.234 0.000 2.587 28 S HA 0.664 5.128 4.470 -0.010 0.000 0.269 28 S C -0.582 174.118 174.600 0.167 0.000 1.154 28 S CA -0.173 58.067 58.200 0.067 0.000 0.824 28 S CB 1.445 64.585 63.200 -0.100 0.000 1.118 28 S HN 0.614 nan 8.310 nan 0.000 0.462 29 G N 0.065 108.811 108.800 -0.090 0.000 2.420 29 G HA2 0.744 4.698 3.960 -0.010 0.000 0.331 29 G HA3 0.744 4.698 3.960 -0.010 0.000 0.331 29 G C -1.239 173.639 174.900 -0.037 0.000 1.168 29 G CA -0.954 44.183 45.100 0.061 0.000 0.936 29 G HN 0.790 nan 8.290 nan 0.000 0.479 30 I N 1.191 121.790 120.570 0.049 0.000 2.478 30 I HA 0.261 4.425 4.170 -0.010 0.000 0.287 30 I C -0.370 175.793 176.117 0.075 0.000 1.042 30 I CA -0.367 60.963 61.300 0.050 0.000 1.067 30 I CB 2.206 40.267 38.000 0.100 0.000 1.233 30 I HN 0.609 nan 8.210 nan 0.000 0.431 31 D N 4.875 125.292 120.400 0.028 0.000 2.716 31 D HA -0.166 4.468 4.640 -0.010 0.000 0.239 31 D C -0.714 175.584 176.300 -0.003 0.000 1.125 31 D CA 0.701 54.717 54.000 0.026 0.000 0.681 31 D CB -0.472 40.374 40.800 0.078 0.000 1.070 31 D HN 0.347 nan 8.370 nan 0.000 0.432 32 L N -0.312 120.897 121.223 -0.024 0.000 2.473 32 L HA 0.473 4.807 4.340 -0.010 0.000 0.268 32 L C 1.537 178.375 176.870 -0.054 0.000 1.215 32 L CA -0.135 54.676 54.840 -0.049 0.000 0.823 32 L CB 0.378 42.408 42.059 -0.047 0.000 1.099 32 L HN 0.269 nan 8.230 nan 0.000 0.483 33 A N 1.869 124.644 122.820 -0.075 0.000 2.425 33 A HA 0.210 4.524 4.320 -0.010 0.000 0.249 33 A C -0.065 177.491 177.584 -0.048 0.000 1.084 33 A CA -0.195 51.804 52.037 -0.063 0.000 0.781 33 A CB 0.186 19.138 19.000 -0.080 0.000 1.019 33 A HN 0.613 nan 8.150 nan 0.000 0.490 34 K N 1.658 122.039 120.400 -0.031 0.000 2.268 34 K HA 0.515 4.829 4.320 -0.010 0.000 0.276 34 K C 0.384 176.975 176.600 -0.014 0.000 1.080 34 K CA 0.357 56.632 56.287 -0.020 0.000 0.910 34 K CB 0.280 32.772 32.500 -0.013 0.000 1.163 34 K HN 0.800 nan 8.250 nan 0.000 0.465 41 S N 1.940 117.656 115.700 0.027 0.000 2.439 41 S HA 0.515 4.979 4.470 -0.010 0.000 0.282 41 S C -0.866 173.764 174.600 0.050 0.000 1.170 41 S CA -0.236 57.984 58.200 0.033 0.000 1.054 41 S CB -0.004 63.203 63.200 0.012 0.000 0.956 41 S HN 0.462 nan 8.310 nan 0.000 0.490 42 D N 6.790 127.243 120.400 0.088 0.000 2.412 42 D HA 0.311 4.945 4.640 -0.010 0.000 0.276 42 D C -2.788 173.642 176.300 0.217 0.000 1.196 42 D CA -1.256 52.823 54.000 0.132 0.000 0.905 42 D CB 1.462 42.345 40.800 0.138 0.000 1.081 42 D HN 0.313 nan 8.370 nan 0.000 0.502 43 P HA 0.256 nan 4.420 nan 0.000 0.282 43 P C -0.879 176.813 177.300 0.653 0.000 1.249 43 P CA -0.320 62.978 63.100 0.330 0.000 0.806 43 P CB 0.485 32.365 31.700 0.299 0.000 0.984 44 Y N -0.670 119.897 120.300 0.444 0.000 2.615 44 Y HA 0.766 5.309 4.550 -0.012 0.000 0.341 44 Y C -1.558 174.302 175.900 -0.065 0.000 1.089 44 Y CA -1.628 56.611 58.100 0.231 0.000 1.049 44 Y CB 0.642 39.186 38.460 0.141 0.000 1.296 44 Y HN 0.027 nan 8.280 nan 0.000 0.470 45 V N 2.290 122.019 119.914 -0.308 0.000 2.459 45 V HA 0.404 4.518 4.120 -0.010 0.000 0.295 45 V C -0.508 175.606 176.094 0.033 0.000 1.029 45 V CA -1.033 61.100 62.300 -0.278 0.000 0.874 45 V CB 1.385 32.883 31.823 -0.541 0.000 0.985 45 V HN 0.768 nan 8.190 nan 0.000 0.438 46 K N 4.530 125.015 120.400 0.142 0.000 2.240 46 K HA 0.612 4.926 4.320 -0.010 0.000 0.271 46 K C -1.507 175.038 176.600 -0.093 0.000 1.018 46 K CA -0.631 55.730 56.287 0.122 0.000 0.874 46 K CB 0.971 33.667 32.500 0.326 0.000 1.098 46 K HN 0.484 nan 8.250 nan 0.000 0.458 47 L N 3.114 124.175 121.223 -0.270 0.000 2.282 47 L HA 0.320 4.654 4.340 -0.010 0.000 0.288 47 L C -0.564 176.097 176.870 -0.348 0.000 1.033 47 L CA -0.025 54.517 54.840 -0.495 0.000 0.807 47 L CB 1.865 43.528 42.059 -0.659 0.000 1.209 47 L HN 0.545 nan 8.230 nan 0.000 0.423 48 S N 3.921 119.411 115.700 -0.349 0.000 2.640 48 S HA 0.543 5.007 4.470 -0.010 0.000 0.320 48 S C -0.635 173.840 174.600 -0.209 0.000 1.097 48 S CA -0.515 57.568 58.200 -0.194 0.000 1.092 48 S CB 1.257 64.395 63.200 -0.104 0.000 0.988 48 S HN 0.426 nan 8.310 nan 0.000 0.470 49 L N 5.665 126.752 121.223 -0.227 0.000 2.331 49 L HA 0.641 4.975 4.340 -0.010 0.000 0.278 49 L C -0.822 175.999 176.870 -0.082 0.000 1.106 49 L CA 0.062 54.741 54.840 -0.269 0.000 0.824 49 L CB -0.122 41.786 42.059 -0.252 0.000 1.142 49 L HN 0.686 nan 8.230 nan 0.000 0.443 50 Y N 2.384 122.538 120.300 -0.244 0.000 2.597 50 Y HA 0.713 5.258 4.550 -0.008 0.000 0.340 50 Y C -1.283 174.496 175.900 -0.202 0.000 1.097 50 Y CA -1.602 56.374 58.100 -0.206 0.000 1.037 50 Y CB 0.790 39.170 38.460 -0.135 0.000 1.305 50 Y HN 0.227 nan 8.280 nan 0.000 0.463 51 V N 3.132 123.010 119.914 -0.060 0.000 2.488 51 V HA 0.566 4.680 4.120 -0.010 0.000 0.277 51 V C 0.739 176.876 176.094 0.073 0.000 1.046 51 V CA -0.129 62.158 62.300 -0.021 0.000 0.986 51 V CB 0.431 32.279 31.823 0.042 0.000 0.989 51 V HN 1.008 nan 8.190 nan 0.000 0.475 52 A N 3.738 126.553 122.820 -0.008 0.000 2.483 52 A HA 0.400 4.714 4.320 -0.010 0.000 0.238 52 A C 1.053 178.700 177.584 0.105 0.000 1.070 52 A CA 0.369 52.437 52.037 0.053 0.000 0.770 52 A CB -0.141 18.860 19.000 0.003 0.000 1.008 52 A HN 1.054 nan 8.150 nan 0.000 0.497 53 D N -0.177 120.299 120.400 0.127 0.000 3.429 53 D HA -0.215 4.419 4.640 -0.010 0.000 0.200 53 D C 1.107 177.453 176.300 0.078 0.000 1.351 53 D CA 2.420 56.471 54.000 0.086 0.000 2.227 53 D CB -1.266 39.569 40.800 0.059 0.000 1.277 53 D HN 0.844 nan 8.370 nan 0.000 0.455 54 E N 0.921 121.171 120.200 0.082 0.000 2.204 54 E HA -0.075 4.269 4.350 -0.010 0.000 0.195 54 E C 0.060 176.702 176.600 0.070 0.000 0.990 54 E CA 0.777 57.216 56.400 0.066 0.000 0.821 54 E CB -0.420 29.318 29.700 0.063 0.000 0.750 54 E HN 0.501 nan 8.360 nan 0.000 0.477 55 N N 1.069 119.847 118.700 0.129 0.000 2.699 55 N HA -0.244 4.490 4.740 -0.010 0.000 0.256 55 N C -0.322 175.207 175.510 0.031 0.000 0.993 55 N CA 0.175 53.277 53.050 0.086 0.000 0.759 55 N CB -0.892 37.568 38.487 -0.045 0.000 0.906 55 N HN 0.120 nan 8.380 nan 0.000 0.541 56 R N 1.489 122.047 120.500 0.096 0.000 2.265 56 R HA 0.191 4.525 4.340 -0.010 0.000 0.328 56 R C -0.554 175.777 176.300 0.051 0.000 0.969 56 R CA -0.557 55.569 56.100 0.043 0.000 0.832 56 R CB 0.743 31.063 30.300 0.034 0.000 1.139 56 R HN 0.205 nan 8.270 nan 0.000 0.457 57 E N 4.445 124.654 120.200 0.014 0.000 2.415 57 E HA -0.047 4.297 4.350 -0.010 0.000 0.263 57 E C 0.329 176.926 176.600 -0.005 0.000 0.995 57 E CA 0.183 56.590 56.400 0.013 0.000 0.915 57 E CB 0.915 30.606 29.700 -0.015 0.000 0.951 57 E HN 0.617 nan 8.360 nan 0.000 0.449 58 L N 1.654 122.862 121.223 -0.025 0.000 2.609 58 L HA 0.363 4.697 4.340 -0.010 0.000 0.230 58 L C 0.443 177.336 176.870 0.039 0.000 1.087 58 L CA -0.056 54.766 54.840 -0.031 0.000 0.874 58 L CB 0.484 42.464 42.059 -0.131 0.000 1.114 58 L HN 0.523 nan 8.230 nan 0.000 0.488 59 A N 0.737 123.592 122.820 0.057 0.000 2.573 59 A HA 0.698 5.012 4.320 -0.010 0.000 0.299 59 A C -1.625 176.011 177.584 0.088 0.000 1.060 59 A CA -0.368 51.750 52.037 0.134 0.000 0.736 59 A CB 1.040 20.221 19.000 0.300 0.000 1.280 59 A HN 0.015 nan 8.150 nan 0.000 0.401 60 L N 1.950 123.210 121.223 0.061 0.000 2.438 60 L HA 0.873 5.207 4.340 -0.010 0.000 0.270 60 L C -0.839 176.001 176.870 -0.050 0.000 0.972 60 L CA -1.025 53.806 54.840 -0.015 0.000 0.831 60 L CB 1.902 43.951 42.059 -0.017 0.000 1.273 60 L HN 0.712 nan 8.230 nan 0.000 0.405 61 V N 3.319 123.142 119.914 -0.151 0.000 3.048 61 V HA 0.509 4.623 4.120 -0.010 0.000 0.303 61 V C -1.624 174.341 176.094 -0.215 0.000 1.214 61 V CA -0.219 61.954 62.300 -0.212 0.000 0.984 61 V CB 2.592 34.109 31.823 -0.509 0.000 1.054 61 V HN 0.926 nan 8.190 nan 0.000 0.430 62 Q N 2.661 122.396 119.800 -0.108 0.000 2.413 62 Q HA 0.717 5.051 4.340 -0.010 0.000 0.276 62 Q C -0.482 175.534 176.000 0.026 0.000 1.099 62 Q CA -0.424 55.343 55.803 -0.059 0.000 0.814 62 Q CB 2.206 30.915 28.738 -0.047 0.000 1.379 62 Q HN 0.885 nan 8.270 nan 0.000 0.436 63 T N -1.185 113.387 114.554 0.029 0.000 2.754 63 T HA 0.241 4.585 4.350 -0.010 0.000 0.286 63 T C 0.258 175.013 174.700 0.093 0.000 0.997 63 T CA -0.619 61.533 62.100 0.087 0.000 0.982 63 T CB 0.591 69.311 68.868 -0.247 0.000 1.027 63 T HN 0.781 nan 8.240 nan 0.000 0.529 64 K N 0.140 120.645 120.400 0.175 0.000 2.380 64 K HA 0.172 4.486 4.320 -0.010 0.000 0.267 64 K C -0.508 176.302 176.600 0.350 0.000 0.990 64 K CA -0.415 55.993 56.287 0.201 0.000 0.946 64 K CB -0.052 32.563 32.500 0.193 0.000 0.937 64 K HN 0.526 nan 8.250 nan 0.000 0.491 65 T N 3.407 118.123 114.554 0.270 0.000 2.817 65 T HA 0.263 4.607 4.350 -0.010 0.000 0.293 65 T C 0.027 174.903 174.700 0.292 0.000 0.964 65 T CA -0.657 61.659 62.100 0.361 0.000 1.085 65 T CB 0.301 69.312 68.868 0.239 0.000 0.921 65 T HN 0.358 nan 8.240 nan 0.000 0.502 66 I N 3.785 124.530 120.570 0.291 0.000 2.353 66 I HA 0.319 4.483 4.170 -0.010 0.000 0.293 66 I C 0.547 176.709 176.117 0.075 0.000 0.992 66 I CA -1.131 60.224 61.300 0.093 0.000 1.268 66 I CB 0.915 38.853 38.000 -0.103 0.000 1.387 66 I HN 0.331 nan 8.210 nan 0.000 0.478 67 K N 3.801 124.230 120.400 0.048 0.000 2.298 67 K HA 0.107 4.421 4.320 -0.010 0.000 0.280 67 K C 0.261 176.871 176.600 0.017 0.000 1.032 67 K CA -0.263 56.049 56.287 0.043 0.000 0.958 67 K CB 0.500 33.021 32.500 0.034 0.000 0.978 67 K HN 0.360 nan 8.250 nan 0.000 0.472 68 K N -0.177 120.236 120.400 0.022 0.000 3.653 68 K HA -0.154 4.160 4.320 -0.010 0.000 0.275 68 K C -0.064 176.527 176.600 -0.015 0.000 0.962 68 K CA 1.226 57.517 56.287 0.006 0.000 0.773 68 K CB -1.884 30.619 32.500 0.006 0.000 1.463 68 K HN 0.915 nan 8.250 nan 0.000 0.450 69 T N -0.974 113.566 114.554 -0.023 0.000 2.885 69 T HA 0.614 4.958 4.350 -0.010 0.000 0.322 69 T C 0.183 174.851 174.700 -0.053 0.000 1.387 69 T CA -0.714 61.355 62.100 -0.052 0.000 1.041 69 T CB 1.182 69.995 68.868 -0.092 0.000 1.287 69 T HN 0.204 nan 8.240 nan 0.000 0.491 70 L N 2.829 124.017 121.223 -0.058 0.000 2.728 70 L HA 0.464 4.798 4.340 -0.010 0.000 0.238 70 L C 0.282 177.103 176.870 -0.082 0.000 1.143 70 L CA 0.055 54.861 54.840 -0.057 0.000 0.937 70 L CB -0.002 42.034 42.059 -0.038 0.000 1.225 70 L HN 0.509 nan 8.230 nan 0.000 0.507 71 N N 0.102 118.729 118.700 -0.121 0.000 2.672 71 N HA 0.156 4.890 4.740 -0.010 0.000 0.295 71 N C -2.683 172.676 175.510 -0.252 0.000 1.924 71 N CA -0.849 52.111 53.050 -0.150 0.000 0.851 71 N CB 1.040 39.467 38.487 -0.100 0.000 1.281 71 N HN -0.035 nan 8.380 nan 0.000 0.494 72 P HA 0.150 nan 4.420 nan 0.000 0.271 72 P C -0.735 176.098 177.300 -0.780 0.000 1.216 72 P CA -0.190 62.502 63.100 -0.681 0.000 0.771 72 P CB 1.067 32.098 31.700 -1.114 0.000 0.864 73 K N 2.990 123.054 120.400 -0.560 0.000 2.367 73 K HA 0.226 4.540 4.320 -0.010 0.000 0.263 73 K C 0.501 176.938 176.600 -0.270 0.000 1.000 73 K CA -0.364 55.718 56.287 -0.341 0.000 0.891 73 K CB 0.562 32.959 32.500 -0.172 0.000 1.117 73 K HN 0.520 nan 8.250 nan 0.000 0.443 74 W N 1.103 122.425 121.300 0.037 0.000 2.580 74 W HA 0.036 4.691 4.660 -0.008 0.000 0.287 74 W C -0.134 176.413 176.519 0.046 0.000 1.175 74 W CA -0.127 57.256 57.345 0.063 0.000 1.409 74 W CB -0.284 29.243 29.460 0.111 0.000 1.101 74 W HN 0.709 nan 8.180 nan 0.000 0.558 75 N N 1.301 120.167 118.700 0.277 0.000 2.714 75 N HA -0.207 4.527 4.740 -0.010 0.000 0.252 75 N C -0.787 174.796 175.510 0.122 0.000 1.014 75 N CA 0.573 53.716 53.050 0.154 0.000 0.735 75 N CB -0.968 37.568 38.487 0.081 0.000 0.924 75 N HN 0.247 nan 8.380 nan 0.000 0.540 76 E N 0.549 120.839 120.200 0.151 0.000 2.195 76 E HA 0.314 4.658 4.350 -0.010 0.000 0.271 76 E C -0.374 176.155 176.600 -0.119 0.000 0.923 76 E CA -0.646 55.745 56.400 -0.015 0.000 0.790 76 E CB 1.841 31.550 29.700 0.015 0.000 1.155 76 E HN 0.239 nan 8.360 nan 0.000 0.402 77 E N 2.906 122.892 120.200 -0.357 0.000 2.195 77 E HA 0.456 4.800 4.350 -0.010 0.000 0.271 77 E C -1.484 174.753 176.600 -0.606 0.000 0.923 77 E CA -0.541 55.690 56.400 -0.280 0.000 0.790 77 E CB 0.899 30.515 29.700 -0.140 0.000 1.155 77 E HN 0.277 nan 8.360 nan 0.000 0.402 78 F N 2.243 122.152 119.950 -0.069 0.000 2.578 78 F HA 0.396 4.918 4.527 -0.008 0.000 0.311 78 F C -1.134 174.543 175.800 -0.205 0.000 1.094 78 F CA -0.759 57.199 58.000 -0.070 0.000 0.923 78 F CB 1.418 40.306 39.000 -0.187 0.000 1.230 78 F HN 0.386 nan 8.300 nan 0.000 0.450 79 Y N 2.029 122.404 120.300 0.124 0.000 2.335 79 Y HA 0.593 5.137 4.550 -0.011 0.000 0.338 79 Y C -0.821 175.068 175.900 -0.019 0.000 0.977 79 Y CA -0.854 57.303 58.100 0.095 0.000 1.114 79 Y CB 1.358 39.851 38.460 0.055 0.000 1.182 79 Y HN 0.379 nan 8.280 nan 0.000 0.463 80 F N 1.917 122.057 119.950 0.316 0.000 2.492 80 F HA 0.557 5.077 4.527 -0.012 0.000 0.327 80 F C 0.138 176.068 175.800 0.216 0.000 1.079 80 F CA -1.093 57.059 58.000 0.254 0.000 0.967 80 F CB 1.617 40.704 39.000 0.145 0.000 1.169 80 F HN 0.246 nan 8.300 nan 0.000 0.472 81 R N 2.525 123.252 120.500 0.379 0.000 2.207 81 R HA 0.664 4.998 4.340 -0.010 0.000 0.334 81 R C -1.393 175.095 176.300 0.314 0.000 1.013 81 R CA -0.432 55.837 56.100 0.282 0.000 0.858 81 R CB 0.828 31.245 30.300 0.195 0.000 1.094 81 R HN 0.624 nan 8.270 nan 0.000 0.457 82 V N 1.237 121.330 119.914 0.299 0.000 3.078 82 V HA 0.548 4.662 4.120 -0.010 0.000 0.311 82 V C -1.307 174.846 176.094 0.098 0.000 1.138 82 V CA -1.193 61.303 62.300 0.326 0.000 1.007 82 V CB 2.223 34.229 31.823 0.304 0.000 1.045 82 V HN 0.730 nan 8.190 nan 0.000 0.432 83 N N 2.703 121.236 118.700 -0.279 0.000 2.501 83 N HA 0.538 5.272 4.740 -0.010 0.000 0.245 83 N C -2.121 173.212 175.510 -0.297 0.000 0.974 83 N CA -2.236 50.538 53.050 -0.459 0.000 0.941 83 N CB 1.918 39.870 38.487 -0.890 0.000 1.122 83 N HN 0.447 nan 8.380 nan 0.000 0.507 84 P HA -0.078 nan 4.420 nan 0.000 0.220 84 P C 1.065 178.305 177.300 -0.100 0.000 1.148 84 P CA 1.102 64.167 63.100 -0.058 0.000 0.803 84 P CB 0.279 31.870 31.700 -0.182 0.000 0.782 85 S N -2.128 113.484 115.700 -0.146 0.000 2.470 85 S HA 0.051 4.515 4.470 -0.010 0.000 0.225 85 S C 1.437 175.984 174.600 -0.089 0.000 1.006 85 S CA 0.643 58.773 58.200 -0.116 0.000 0.934 85 S CB -0.610 62.525 63.200 -0.109 0.000 0.778 85 S HN 0.038 nan 8.310 nan 0.000 0.517 86 N N 0.081 118.705 118.700 -0.127 0.000 2.143 86 N HA 0.247 4.981 4.740 -0.010 0.000 0.222 86 N C -0.625 174.923 175.510 0.062 0.000 1.264 86 N CA -0.087 52.931 53.050 -0.054 0.000 0.897 86 N CB 0.408 38.863 38.487 -0.054 0.000 1.092 86 N HN 0.586 nan 8.380 nan 0.000 0.516 87 H N -0.019 118.983 119.070 -0.113 0.000 2.616 87 H HA 0.582 5.133 4.556 -0.007 0.000 0.353 87 H C -0.061 175.089 175.328 -0.297 0.000 1.170 87 H CA -0.716 55.207 56.048 -0.208 0.000 1.212 87 H CB 1.878 31.556 29.762 -0.140 0.000 1.653 87 H HN -0.275 nan 8.280 nan 0.000 0.537 88 R N 0.739 120.979 120.500 -0.434 0.000 2.808 88 R HA 0.402 4.736 4.340 -0.010 0.000 0.272 88 R C -1.793 174.203 176.300 -0.507 0.000 0.995 88 R CA -1.199 54.605 56.100 -0.493 0.000 0.917 88 R CB 2.105 32.000 30.300 -0.675 0.000 1.217 88 R HN 0.193 nan 8.270 nan 0.000 0.471 89 L N 2.417 123.463 121.223 -0.296 0.000 2.349 89 L HA 0.437 4.771 4.340 -0.010 0.000 0.278 89 L C -1.493 175.246 176.870 -0.219 0.000 0.996 89 L CA -0.834 53.782 54.840 -0.374 0.000 0.825 89 L CB 1.563 43.320 42.059 -0.502 0.000 1.243 89 L HN 0.482 nan 8.230 nan 0.000 0.412 90 L N 5.370 126.495 121.223 -0.165 0.000 2.289 90 L HA 0.587 4.921 4.340 -0.010 0.000 0.285 90 L C -1.306 175.352 176.870 -0.353 0.000 1.049 90 L CA 0.356 55.150 54.840 -0.076 0.000 0.804 90 L CB 0.723 42.784 42.059 0.002 0.000 1.195 90 L HN 0.435 nan 8.230 nan 0.000 0.428 91 F N 3.515 123.398 119.950 -0.111 0.000 2.426 91 F HA 0.497 5.019 4.527 -0.007 0.000 0.348 91 F C 0.152 175.888 175.800 -0.107 0.000 1.124 91 F CA -0.496 57.418 58.000 -0.143 0.000 1.008 91 F CB 1.398 40.285 39.000 -0.189 0.000 1.139 91 F HN 0.452 nan 8.300 nan 0.000 0.452 92 E N 2.473 122.693 120.200 0.034 0.000 2.210 92 E HA 0.529 4.873 4.350 -0.010 0.000 0.266 92 E C -1.244 175.187 176.600 -0.282 0.000 0.883 92 E CA -0.926 55.423 56.400 -0.085 0.000 0.761 92 E CB 2.829 32.540 29.700 0.019 0.000 1.156 92 E HN 0.255 nan 8.360 nan 0.000 0.412 93 V N 3.933 123.541 119.914 -0.511 0.000 2.439 93 V HA 0.403 4.517 4.120 -0.010 0.000 0.282 93 V C -0.655 174.971 176.094 -0.780 0.000 1.039 93 V CA -0.349 61.669 62.300 -0.470 0.000 0.913 93 V CB 0.128 31.787 31.823 -0.272 0.000 0.983 93 V HN 0.525 nan 8.190 nan 0.000 0.460 94 F N 1.812 121.439 119.950 -0.538 0.000 2.577 94 F HA 0.468 4.989 4.527 -0.009 0.000 0.318 94 F C -0.052 175.508 175.800 -0.400 0.000 1.065 94 F CA -1.017 56.671 58.000 -0.521 0.000 0.929 94 F CB 1.824 40.352 39.000 -0.787 0.000 1.237 94 F HN 0.471 nan 8.300 nan 0.000 0.468 95 D N 1.996 122.427 120.400 0.050 0.000 2.359 95 D HA 0.073 4.707 4.640 -0.010 0.000 0.230 95 D C -0.436 175.982 176.300 0.197 0.000 1.118 95 D CA -0.218 53.844 54.000 0.103 0.000 0.844 95 D CB 0.653 41.495 40.800 0.070 0.000 1.059 95 D HN 0.571 nan 8.370 nan 0.000 0.493 96 E N 3.733 124.110 120.200 0.295 0.000 2.344 96 E HA 0.102 4.446 4.350 -0.010 0.000 0.270 96 E C -0.696 176.013 176.600 0.182 0.000 1.021 96 E CA -0.359 56.244 56.400 0.339 0.000 0.887 96 E CB 0.390 30.317 29.700 0.379 0.000 0.997 96 E HN 0.433 nan 8.360 nan 0.000 0.429 97 N N 3.701 122.485 118.700 0.139 0.000 2.265 97 N HA 0.172 4.906 4.740 -0.010 0.000 0.300 97 N C 0.224 175.772 175.510 0.062 0.000 1.148 97 N CA -0.551 52.552 53.050 0.088 0.000 0.772 97 N CB 1.697 40.230 38.487 0.077 0.000 1.434 97 N HN 0.482 nan 8.380 nan 0.000 0.481 98 R N 0.773 121.301 120.500 0.046 0.000 2.062 98 R HA 0.228 4.562 4.340 -0.010 0.000 0.226 98 R C 1.028 177.342 176.300 0.023 0.000 1.125 98 R CA 1.078 57.196 56.100 0.030 0.000 0.966 98 R CB 0.156 30.472 30.300 0.026 0.000 0.861 98 R HN 0.495 nan 8.270 nan 0.000 0.433 99 L N 0.114 121.352 121.223 0.025 0.000 2.766 99 L HA 0.216 4.550 4.340 -0.010 0.000 0.242 99 L C 0.087 176.969 176.870 0.021 0.000 1.136 99 L CA -0.130 54.721 54.840 0.019 0.000 0.933 99 L CB 1.125 43.194 42.059 0.018 0.000 1.241 99 L HN 0.233 nan 8.230 nan 0.000 0.522 100 T N -3.431 111.140 114.554 0.028 0.000 2.901 100 T HA 0.385 4.728 4.350 -0.010 0.000 0.293 100 T C -0.158 174.563 174.700 0.036 0.000 1.084 100 T CA -0.810 61.308 62.100 0.030 0.000 1.008 100 T CB 2.346 71.236 68.868 0.036 0.000 1.170 100 T HN -0.030 nan 8.240 nan 0.000 0.509 101 R N 0.778 121.298 120.500 0.033 0.000 2.640 101 R HA 0.053 4.387 4.340 -0.010 0.000 0.270 101 R C -0.650 175.691 176.300 0.068 0.000 1.024 101 R CA -0.142 55.979 56.100 0.035 0.000 1.085 101 R CB -0.031 30.287 30.300 0.031 0.000 0.963 101 R HN 0.629 nan 8.270 nan 0.000 0.426 102 D N 2.495 122.934 120.400 0.066 0.000 2.488 102 D HA -0.027 4.607 4.640 -0.010 0.000 0.238 102 D C -0.469 175.977 176.300 0.244 0.000 1.138 102 D CA 0.713 54.798 54.000 0.141 0.000 0.873 102 D CB 0.474 41.347 40.800 0.121 0.000 1.183 102 D HN 0.356 nan 8.370 nan 0.000 0.458 103 D N 1.105 121.661 120.400 0.261 0.000 2.264 103 D HA 0.074 4.707 4.640 -0.010 0.000 0.250 103 D C -0.122 176.373 176.300 0.324 0.000 1.113 103 D CA -0.371 53.788 54.000 0.264 0.000 0.871 103 D CB 0.704 41.584 40.800 0.134 0.000 1.167 103 D HN 0.188 nan 8.370 nan 0.000 0.447 104 F N 3.131 123.154 119.950 0.123 0.000 2.538 104 F HA 0.069 4.592 4.527 -0.007 0.000 0.371 104 F C 0.612 176.273 175.800 -0.230 0.000 1.087 104 F CA 0.087 57.937 58.000 -0.250 0.000 1.250 104 F CB 0.437 39.325 39.000 -0.188 0.000 1.110 104 F HN 0.322 nan 8.300 nan 0.000 0.570 105 L N 5.308 125.860 121.223 -1.117 0.000 2.817 105 L HA 0.471 4.805 4.340 -0.010 0.000 0.248 105 L C 0.673 176.986 176.870 -0.929 0.000 1.133 105 L CA 0.247 54.630 54.840 -0.763 0.000 0.935 105 L CB -0.198 41.607 42.059 -0.422 0.000 1.266 105 L HN 0.892 nan 8.230 nan 0.000 0.535 106 G N 0.760 108.537 108.800 -1.703 0.000 2.345 106 G HA2 0.205 4.159 3.960 -0.010 0.000 0.310 106 G HA3 0.205 4.159 3.960 -0.010 0.000 0.310 106 G C -1.865 172.695 174.900 -0.568 0.000 1.476 106 G CA -0.665 43.883 45.100 -0.919 0.000 0.978 106 G HN 0.066 nan 8.290 nan 0.000 0.656 107 Q N -1.500 118.262 119.800 -0.063 0.000 2.501 107 Q HA 0.824 5.158 4.340 -0.010 0.000 0.288 107 Q C -1.670 174.366 176.000 0.060 0.000 1.051 107 Q CA -1.195 54.648 55.803 0.066 0.000 0.788 107 Q CB 2.793 31.672 28.738 0.235 0.000 1.469 107 Q HN 0.952 nan 8.270 nan 0.000 0.416 108 V N 1.379 121.347 119.914 0.089 0.000 2.623 108 V HA 0.365 4.479 4.120 -0.010 0.000 0.304 108 V C -1.314 174.863 176.094 0.138 0.000 1.054 108 V CA -0.632 61.711 62.300 0.072 0.000 0.882 108 V CB 1.769 33.549 31.823 -0.071 0.000 1.002 108 V HN 0.881 nan 8.190 nan 0.000 0.424 109 D N 3.323 123.792 120.400 0.115 0.000 2.414 109 D HA 0.409 5.043 4.640 -0.010 0.000 0.232 109 D C -1.221 175.141 176.300 0.103 0.000 1.070 109 D CA -0.100 53.983 54.000 0.138 0.000 0.839 109 D CB 2.273 43.160 40.800 0.144 0.000 1.079 109 D HN 0.392 nan 8.370 nan 0.000 0.521 110 V N 5.937 125.899 119.914 0.081 0.000 2.417 110 V HA 0.481 4.595 4.120 -0.010 0.000 0.291 110 V C -2.413 173.695 176.094 0.023 0.000 1.024 110 V CA -1.977 60.346 62.300 0.038 0.000 0.861 110 V CB 2.017 33.825 31.823 -0.025 0.000 0.985 110 V HN 0.454 nan 8.190 nan 0.000 0.436 111 P HA 0.246 nan 4.420 nan 0.000 0.275 111 P C 0.189 177.525 177.300 0.061 0.000 1.228 111 P CA -0.093 63.033 63.100 0.043 0.000 0.786 111 P CB 1.084 32.838 31.700 0.091 0.000 0.927 112 L N 1.165 122.416 121.223 0.047 0.000 2.667 112 L HA 0.041 4.375 4.340 -0.010 0.000 0.232 112 L C 2.018 178.981 176.870 0.155 0.000 1.138 112 L CA 0.329 55.232 54.840 0.104 0.000 0.921 112 L CB -0.415 41.707 42.059 0.105 0.000 1.180 112 L HN 0.354 nan 8.230 nan 0.000 0.487 113 S N -1.659 114.072 115.700 0.052 0.000 2.436 113 S HA -0.064 4.400 4.470 -0.010 0.000 0.228 113 S C 1.236 175.660 174.600 -0.293 0.000 1.014 113 S CA 0.572 58.685 58.200 -0.145 0.000 0.950 113 S CB -0.232 62.821 63.200 -0.245 0.000 0.784 113 S HN 0.475 nan 8.310 nan 0.000 0.504 114 H N 0.510 119.653 119.070 0.122 0.000 2.549 114 H HA 0.451 5.001 4.556 -0.010 0.000 0.253 114 H C -0.436 174.980 175.328 0.148 0.000 1.170 114 H CA -0.416 55.700 56.048 0.113 0.000 0.943 114 H CB 0.142 29.951 29.762 0.078 0.000 1.849 114 H HN 0.312 nan 8.280 nan 0.000 0.603 115 L N 2.902 124.294 121.223 0.283 0.000 2.436 115 L HA 0.234 4.568 4.340 -0.010 0.000 0.265 115 L C -1.491 175.535 176.870 0.259 0.000 1.168 115 L CA -1.684 53.297 54.840 0.235 0.000 0.815 115 L CB 0.417 42.555 42.059 0.132 0.000 1.109 115 L HN 0.081 nan 8.230 nan 0.000 0.462 116 P HA 0.161 nan 4.420 nan 0.000 0.274 116 P C -0.878 176.553 177.300 0.218 0.000 1.256 116 P CA -0.343 62.859 63.100 0.170 0.000 0.795 116 P CB 0.787 32.556 31.700 0.115 0.000 1.038 117 T N 0.678 115.341 114.554 0.182 0.000 2.807 117 T HA 0.462 4.806 4.350 -0.010 0.000 0.279 117 T C -0.650 174.129 174.700 0.132 0.000 0.993 117 T CA -0.386 61.831 62.100 0.194 0.000 0.970 117 T CB 1.031 69.996 68.868 0.162 0.000 0.950 117 T HN 0.531 nan 8.240 nan 0.000 0.441 118 E N 2.735 123.013 120.200 0.131 0.000 2.343 118 E HA 0.206 4.550 4.350 -0.010 0.000 0.288 118 E C -1.680 174.982 176.600 0.103 0.000 0.907 118 E CA -0.664 55.796 56.400 0.099 0.000 0.792 118 E CB 1.409 31.160 29.700 0.085 0.000 1.275 118 E HN 0.602 nan 8.360 nan 0.000 0.402 119 D N 5.283 125.736 120.400 0.087 0.000 2.493 119 D HA 0.121 4.755 4.640 -0.010 0.000 0.240 119 D C -1.888 174.463 176.300 0.084 0.000 1.142 119 D CA -0.525 53.526 54.000 0.085 0.000 0.872 119 D CB 0.843 41.681 40.800 0.065 0.000 1.173 119 D HN 0.192 nan 8.370 nan 0.000 0.467 127 T N -2.630 111.786 114.554 -0.229 0.000 3.145 127 T HA 0.214 4.558 4.350 -0.010 0.000 0.255 127 T C 0.360 175.009 174.700 -0.084 0.000 1.039 127 T CA -0.292 61.719 62.100 -0.149 0.000 0.928 127 T CB -0.774 68.074 68.868 -0.033 0.000 1.029 127 T HN 0.199 nan 8.240 nan 0.000 0.554 128 F N 1.125 121.110 119.950 0.058 0.000 2.435 128 F HA 0.719 5.240 4.527 -0.010 0.000 0.316 128 F C 0.070 175.883 175.800 0.021 0.000 1.220 128 F CA -1.394 56.641 58.000 0.059 0.000 1.241 128 F CB 0.276 39.313 39.000 0.061 0.000 1.234 128 F HN -0.217 nan 8.300 nan 0.000 0.569 129 K N -0.457 120.154 120.400 0.352 0.000 2.426 129 K HA 0.351 4.665 4.320 -0.010 0.000 0.251 129 K C -1.863 174.783 176.600 0.077 0.000 0.941 129 K CA -0.960 55.357 56.287 0.050 0.000 0.808 129 K CB 1.897 34.176 32.500 -0.368 0.000 1.265 129 K HN 0.643 nan 8.250 nan 0.000 0.432 130 D N 1.701 122.085 120.400 -0.027 0.000 2.396 130 D HA 0.344 4.978 4.640 -0.010 0.000 0.225 130 D C -0.702 175.649 176.300 0.086 0.000 1.121 130 D CA -0.207 53.814 54.000 0.034 0.000 0.853 130 D CB 0.012 40.706 40.800 -0.176 0.000 1.043 130 D HN 0.300 nan 8.370 nan 0.000 0.500 131 F N 1.665 121.732 119.950 0.196 0.000 2.410 131 F HA 0.175 4.697 4.527 -0.008 0.000 0.348 131 F C 0.813 176.737 175.800 0.207 0.000 1.106 131 F CA -1.062 57.035 58.000 0.162 0.000 1.163 131 F CB 0.789 39.794 39.000 0.008 0.000 1.129 131 F HN 0.135 nan 8.300 nan 0.000 0.516 132 L N 5.305 126.683 121.223 0.258 0.000 2.534 132 L HA 0.118 4.452 4.340 -0.010 0.000 0.271 132 L C -0.395 176.421 176.870 -0.090 0.000 1.178 132 L CA 0.347 55.102 54.840 -0.141 0.000 0.907 132 L CB -0.153 41.845 42.059 -0.102 0.000 1.164 132 L HN 0.431 nan 8.230 nan 0.000 0.482 133 L N 6.482 127.587 121.223 -0.197 0.000 2.453 133 L HA 0.239 4.573 4.340 -0.010 0.000 0.272 133 L C 0.422 177.230 176.870 -0.104 0.000 1.182 133 L CA 0.024 54.789 54.840 -0.125 0.000 0.858 133 L CB -0.001 41.956 42.059 -0.170 0.000 1.120 133 L HN 0.594 nan 8.230 nan 0.000 0.474 134 R N 3.582 124.063 120.500 -0.031 0.000 2.711 134 R HA 0.528 4.862 4.340 -0.010 0.000 0.284 134 R C -2.503 173.843 176.300 0.076 0.000 0.968 134 R CA -2.026 54.083 56.100 0.016 0.000 0.924 134 R CB 1.548 31.878 30.300 0.050 0.000 1.162 134 R HN 0.309 nan 8.270 nan 0.000 0.465 135 P HA 0.203 nan 4.420 nan 0.000 0.274 135 P C 0.143 177.527 177.300 0.139 0.000 1.246 135 P CA -0.336 62.862 63.100 0.163 0.000 0.795 135 P CB 1.058 32.799 31.700 0.068 0.000 1.006 136 R N 0.111 120.645 120.500 0.057 0.000 2.075 136 R HA -0.002 4.332 4.340 -0.010 0.000 0.232 136 R C 0.958 177.185 176.300 -0.122 0.000 1.126 136 R CA 1.404 57.382 56.100 -0.204 0.000 0.963 136 R CB -0.191 29.774 30.300 -0.558 0.000 0.858 136 R HN 0.676 nan 8.270 nan 0.000 0.435 137 S N -0.918 114.713 115.700 -0.116 0.000 2.566 137 S HA 0.124 4.588 4.470 -0.010 0.000 0.298 137 S C 0.563 175.072 174.600 -0.152 0.000 1.083 137 S CA -0.790 57.319 58.200 -0.153 0.000 0.978 137 S CB 1.532 64.569 63.200 -0.272 0.000 1.073 137 S HN 0.466 nan 8.310 nan 0.000 0.491 138 H N 0.942 120.007 119.070 -0.008 0.000 2.496 138 H HA 0.018 4.568 4.556 -0.010 0.000 0.296 138 H C 1.270 176.597 175.328 -0.001 0.000 1.107 138 H CA 1.683 57.730 56.048 -0.002 0.000 1.263 138 H CB -0.187 29.573 29.762 -0.003 0.000 1.369 138 H HN 0.592 nan 8.280 nan 0.000 0.541 139 K N 0.339 120.424 120.400 -0.525 0.000 2.459 139 K HA 0.144 4.458 4.320 -0.010 0.000 0.193 139 K C -0.058 176.472 176.600 -0.117 0.000 1.030 139 K CA 0.270 56.393 56.287 -0.273 0.000 1.026 139 K CB 0.462 32.758 32.500 -0.340 0.000 0.809 139 K HN 0.256 nan 8.250 nan 0.000 0.504 140 S N -0.141 115.502 115.700 -0.094 0.000 2.726 140 S HA 0.527 4.991 4.470 -0.010 0.000 0.308 140 S C -0.492 174.104 174.600 -0.007 0.000 1.115 140 S CA -0.883 57.296 58.200 -0.035 0.000 0.965 140 S CB 1.950 65.141 63.200 -0.016 0.000 1.145 140 S HN 0.096 nan 8.310 nan 0.000 0.532 141 R N 0.316 120.816 120.500 0.000 0.000 2.725 141 R HA 0.749 5.083 4.340 -0.010 0.000 0.277 141 R C -0.977 175.312 176.300 -0.019 0.000 0.987 141 R CA -0.768 55.328 56.100 -0.008 0.000 0.901 141 R CB 1.760 32.052 30.300 -0.014 0.000 1.207 141 R HN 0.522 nan 8.270 nan 0.000 0.463 142 V N -1.593 118.294 119.914 -0.045 0.000 3.105 142 V HA 0.764 4.878 4.120 -0.010 0.000 0.311 142 V C -0.926 175.106 176.094 -0.103 0.000 1.282 142 V CA -0.913 61.334 62.300 -0.088 0.000 1.065 142 V CB 2.058 33.801 31.823 -0.133 0.000 1.136 142 V HN 0.910 nan 8.190 nan 0.000 0.469 143 K N -0.585 119.737 120.400 -0.131 0.000 2.533 143 K HA 0.844 5.158 4.320 -0.010 0.000 0.272 143 K C -0.054 176.437 176.600 -0.181 0.000 0.985 143 K CA -0.091 56.111 56.287 -0.143 0.000 0.876 143 K CB 1.622 34.068 32.500 -0.089 0.000 1.452 143 K HN 2.457 nan 8.250 nan 0.000 0.439 144 G N 0.160 108.814 108.800 -0.243 0.000 2.698 144 G HA2 -0.089 3.865 3.960 -0.010 0.000 0.225 144 G HA3 -0.089 3.865 3.960 -0.010 0.000 0.225 144 G C -1.197 173.445 174.900 -0.430 0.000 1.345 144 G CA -0.398 44.587 45.100 -0.191 0.000 0.871 144 G HN 0.498 nan 8.290 nan 0.000 0.540 145 F N -1.254 118.695 119.950 -0.001 0.000 2.603 145 F HA 0.749 5.271 4.527 -0.010 0.000 0.317 145 F C 0.078 175.903 175.800 0.042 0.000 1.066 145 F CA -0.882 57.132 58.000 0.024 0.000 0.941 145 F CB 2.165 41.177 39.000 0.019 0.000 1.291 145 F HN 0.568 nan 8.300 nan 0.000 0.472 146 L N 2.494 123.881 121.223 0.272 0.000 2.349 146 L HA 0.554 4.888 4.340 -0.010 0.000 0.278 146 L C -0.611 176.389 176.870 0.216 0.000 0.996 146 L CA -0.542 54.417 54.840 0.199 0.000 0.825 146 L CB 1.434 43.542 42.059 0.081 0.000 1.243 146 L HN 0.649 nan 8.230 nan 0.000 0.412 147 R N 5.649 126.240 120.500 0.152 0.000 2.202 147 R HA 0.709 5.043 4.340 -0.010 0.000 0.334 147 R C -1.686 174.677 176.300 0.105 0.000 1.036 147 R CA -0.353 55.801 56.100 0.091 0.000 0.878 147 R CB 0.445 30.670 30.300 -0.126 0.000 1.067 147 R HN 0.791 nan 8.270 nan 0.000 0.457 148 L N 3.593 124.934 121.223 0.198 0.000 2.388 148 L HA 0.543 4.876 4.340 -0.010 0.000 0.264 148 L C -0.641 176.372 176.870 0.239 0.000 0.998 148 L CA -0.987 53.926 54.840 0.123 0.000 0.817 148 L CB 2.306 44.285 42.059 -0.133 0.000 1.338 148 L HN 0.536 nan 8.230 nan 0.000 0.414 149 K N 3.274 123.780 120.400 0.176 0.000 2.345 149 K HA 0.777 5.091 4.320 -0.010 0.000 0.255 149 K C -1.658 175.012 176.600 0.116 0.000 0.934 149 K CA -0.542 55.852 56.287 0.178 0.000 0.801 149 K CB 1.799 34.402 32.500 0.172 0.000 1.137 149 K HN 0.637 nan 8.250 nan 0.000 0.424 150 M N 2.778 122.438 119.600 0.100 0.000 2.322 150 M HA 0.515 4.989 4.480 -0.010 0.000 0.286 150 M C -1.471 174.836 176.300 0.011 0.000 1.111 150 M CA -0.712 54.612 55.300 0.041 0.000 0.941 150 M CB 2.421 35.038 32.600 0.029 0.000 1.671 150 M HN 0.744 nan 8.290 nan 0.000 0.470 151 A N 1.945 124.739 122.820 -0.043 0.000 2.566 151 A HA 0.746 5.060 4.320 -0.010 0.000 0.297 151 A C -2.013 175.535 177.584 -0.060 0.000 1.059 151 A CA -0.651 51.371 52.037 -0.024 0.000 0.691 151 A CB 1.032 20.065 19.000 0.055 0.000 1.282 151 A HN 0.699 nan 8.150 nan 0.000 0.401 152 Y N 2.166 122.524 120.300 0.096 0.000 2.397 152 Y HA 0.297 4.841 4.550 -0.011 0.000 0.335 152 Y C 1.255 177.220 175.900 0.110 0.000 1.213 152 Y CA 0.206 58.368 58.100 0.103 0.000 1.391 152 Y CB 0.542 39.049 38.460 0.078 0.000 1.293 152 Y HN 0.502 nan 8.280 nan 0.000 0.557 153 M N 4.836 124.620 119.600 0.307 0.000 2.238 153 M HA 0.138 4.612 4.480 -0.010 0.000 0.350 153 M C -1.869 174.544 176.300 0.188 0.000 1.321 153 M CA -1.976 53.462 55.300 0.230 0.000 1.097 153 M CB -0.506 32.228 32.600 0.224 0.000 1.713 153 M HN 0.408 nan 8.290 nan 0.000 0.455 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.154 63.100 0.089 0.000 0.800 154 P CB 0.000 31.741 31.700 0.069 0.000 0.726